Entering Gaussian System, Link 0=g16 Input=creigeeozonide_gfn2_05.co Output=creigeeozonide_gfn2_05.log Initial command: /gpfs01/software/gaussian_avx2/g16/l1.exe "/tmp/Gau-1379816.inp" -scrdir="/tmp/" Entering Link 1 = /gpfs01/software/gaussian_avx2/g16/l1.exe PID= 1379820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Aug-2024 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=2000MB ---------------------------------------------------------------------- #P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** opt output=picket densit y=current ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99/10=1024/99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1/1; 99/9=1,10=1024/99; Leave Link 1 at Fri Aug 2 17:31:47 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l101.exe) -------------------------- creigeeozonide_gfn2_05-opt -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.20209 -0.26867 -0.55358 C 0.60205 0.58887 0.50212 H -0.80813 -0.56313 -1.54589 O -0.79956 -1.20339 0.42014 O 0.52989 -0.82375 0.73607 C 1.84197 0.82806 -0.38895 O -0.58735 0.93764 -0.1469 C 0.74533 1.37107 1.80912 H 0.58549 2.42586 1.60992 H 1.72983 1.21507 2.24111 H -0.01283 1.02569 2.50801 O 2.67928 -0.04841 -0.51747 C 1.92507 2.15689 -1.02622 H 2.27587 2.87828 -0.28654 H 2.63345 2.14284 -1.85097 H 0.93812 2.48091 -1.35169 C -2.70672 -0.15811 -0.56978 C -3.37718 -0.44998 -1.67145 H -4.44938 -0.37597 -1.70129 H -2.89242 -0.76932 -2.57772 C -3.32061 0.29132 0.71482 H -2.93329 1.27237 0.98626 H -4.39964 0.34789 0.6202 H -3.06783 -0.40673 1.51173 N 2.62409 -2.55164 0.3439 H 3.36866 -2.72511 1.02146 H 2.71725 -3.19124 -0.4476 H 2.66477 -1.52228 -0.00196 H 1.7047 -2.6621 0.78666 Add virtual bond connecting atoms H28 and O12 Dist= 2.95D+00. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 29 NQM= 29 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 1 16 16 12 16 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 0 0 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 8.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 16 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 IAtWgt= 12 1 1 1 14 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 2 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Aug 2 17:31:49 2024, MaxMem= 262144000 cpu: 1.1 elap: 1.1 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1075 estimate D2E/DX2 ! ! R2 R(1,4) 1.4085 estimate D2E/DX2 ! ! R3 R(1,7) 1.4137 estimate D2E/DX2 ! ! R4 R(1,17) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.4337 estimate D2E/DX2 ! ! R6 R(2,6) 1.5455 estimate D2E/DX2 ! ! R7 R(2,7) 1.3991 estimate D2E/DX2 ! ! R8 R(2,8) 1.5299 estimate D2E/DX2 ! ! R9 R(4,5) 1.4182 estimate D2E/DX2 ! ! R10 R(6,12) 1.2189 estimate D2E/DX2 ! ! R11 R(6,13) 1.4761 estimate D2E/DX2 ! ! R12 R(8,9) 1.0853 estimate D2E/DX2 ! ! R13 R(8,10) 1.0864 estimate D2E/DX2 ! ! R14 R(8,11) 1.0874 estimate D2E/DX2 ! ! R15 R(12,28) 1.5615 estimate D2E/DX2 ! ! R16 R(13,14) 1.0911 estimate D2E/DX2 ! ! R17 R(13,15) 1.0873 estimate D2E/DX2 ! ! R18 R(13,16) 1.0886 estimate D2E/DX2 ! ! R19 R(17,18) 1.3223 estimate D2E/DX2 ! ! R20 R(17,21) 1.493 estimate D2E/DX2 ! ! R21 R(18,19) 1.0752 estimate D2E/DX2 ! ! R22 R(18,20) 1.0762 estimate D2E/DX2 ! ! R23 R(21,22) 1.0891 estimate D2E/DX2 ! ! R24 R(21,23) 1.0846 estimate D2E/DX2 ! ! R25 R(21,24) 1.0891 estimate D2E/DX2 ! ! R26 R(25,26) 1.0215 estimate D2E/DX2 ! ! R27 R(25,27) 1.0219 estimate D2E/DX2 ! ! R28 R(25,28) 1.0867 estimate D2E/DX2 ! ! R29 R(25,29) 1.0264 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.9565 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.2653 estimate D2E/DX2 ! ! A3 A(3,1,17) 111.383 estimate D2E/DX2 ! ! A4 A(4,1,7) 104.0716 estimate D2E/DX2 ! ! A5 A(4,1,17) 109.9414 estimate D2E/DX2 ! ! A6 A(7,1,17) 111.9756 estimate D2E/DX2 ! ! A7 A(5,2,6) 106.676 estimate D2E/DX2 ! ! A8 A(5,2,7) 106.1721 estimate D2E/DX2 ! ! A9 A(5,2,8) 111.6586 estimate D2E/DX2 ! ! A10 A(6,2,7) 112.0852 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.7725 estimate D2E/DX2 ! ! A12 A(7,2,8) 110.3925 estimate D2E/DX2 ! ! A13 A(1,4,5) 104.1381 estimate D2E/DX2 ! ! A14 A(2,5,4) 105.9374 estimate D2E/DX2 ! ! A15 A(2,6,12) 120.0396 estimate D2E/DX2 ! ! A16 A(2,6,13) 115.6844 estimate D2E/DX2 ! ! A17 A(12,6,13) 124.2719 estimate D2E/DX2 ! ! A18 A(1,7,2) 106.8818 estimate D2E/DX2 ! ! A19 A(2,8,9) 109.0453 estimate D2E/DX2 ! ! A20 A(2,8,10) 110.5583 estimate D2E/DX2 ! ! A21 A(2,8,11) 108.7457 estimate D2E/DX2 ! ! A22 A(9,8,10) 110.2443 estimate D2E/DX2 ! ! A23 A(9,8,11) 108.9031 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.3084 estimate D2E/DX2 ! ! A25 A(6,12,28) 129.6057 estimate D2E/DX2 ! ! A26 A(6,13,14) 108.6992 estimate D2E/DX2 ! ! A27 A(6,13,15) 110.6421 estimate D2E/DX2 ! ! A28 A(6,13,16) 110.2427 estimate D2E/DX2 ! ! A29 A(14,13,15) 108.258 estimate D2E/DX2 ! ! A30 A(14,13,16) 107.3001 estimate D2E/DX2 ! ! A31 A(15,13,16) 111.5769 estimate D2E/DX2 ! ! A32 A(1,17,18) 119.8963 estimate D2E/DX2 ! ! A33 A(1,17,21) 115.0161 estimate D2E/DX2 ! ! A34 A(18,17,21) 125.0875 estimate D2E/DX2 ! ! A35 A(17,18,19) 120.9031 estimate D2E/DX2 ! ! A36 A(17,18,20) 122.5945 estimate D2E/DX2 ! ! A37 A(19,18,20) 116.5023 estimate D2E/DX2 ! ! A38 A(17,21,22) 109.8384 estimate D2E/DX2 ! ! A39 A(17,21,23) 110.4684 estimate D2E/DX2 ! ! A40 A(17,21,24) 109.9496 estimate D2E/DX2 ! ! A41 A(22,21,23) 109.1804 estimate D2E/DX2 ! ! A42 A(22,21,24) 108.206 estimate D2E/DX2 ! ! A43 A(23,21,24) 109.1564 estimate D2E/DX2 ! ! A44 A(26,25,27) 109.938 estimate D2E/DX2 ! ! A45 A(26,25,28) 110.162 estimate D2E/DX2 ! ! A46 A(26,25,29) 110.395 estimate D2E/DX2 ! ! A47 A(27,25,28) 110.0569 estimate D2E/DX2 ! ! A48 A(27,25,29) 110.3902 estimate D2E/DX2 ! ! A49 A(28,25,29) 105.8288 estimate D2E/DX2 ! ! A50 L(12,28,25,1,-1) 178.3674 estimate D2E/DX2 ! ! A51 L(12,28,25,1,-2) 179.3081 estimate D2E/DX2 ! ! D1 D(3,1,4,5) 80.7796 estimate D2E/DX2 ! ! D2 D(7,1,4,5) -36.15 estimate D2E/DX2 ! ! D3 D(17,1,4,5) -156.2385 estimate D2E/DX2 ! ! D4 D(3,1,7,2) -86.8992 estimate D2E/DX2 ! ! D5 D(4,1,7,2) 30.5102 estimate D2E/DX2 ! ! D6 D(17,1,7,2) 149.2156 estimate D2E/DX2 ! ! D7 D(3,1,17,18) 2.3871 estimate D2E/DX2 ! ! D8 D(3,1,17,21) -177.5382 estimate D2E/DX2 ! ! D9 D(4,1,17,18) -119.752 estimate D2E/DX2 ! ! D10 D(4,1,17,21) 60.3227 estimate D2E/DX2 ! ! D11 D(7,1,17,18) 125.0775 estimate D2E/DX2 ! ! D12 D(7,1,17,21) -54.8478 estimate D2E/DX2 ! ! D13 D(6,2,5,4) -129.5274 estimate D2E/DX2 ! ! D14 D(7,2,5,4) -9.8224 estimate D2E/DX2 ! ! D15 D(8,2,5,4) 110.544 estimate D2E/DX2 ! ! D16 D(5,2,6,12) -15.1756 estimate D2E/DX2 ! ! D17 D(5,2,6,13) 165.5359 estimate D2E/DX2 ! ! D18 D(7,2,6,12) -130.9814 estimate D2E/DX2 ! ! D19 D(7,2,6,13) 49.7301 estimate D2E/DX2 ! ! D20 D(8,2,6,12) 105.9624 estimate D2E/DX2 ! ! D21 D(8,2,6,13) -73.3261 estimate D2E/DX2 ! ! D22 D(5,2,7,1) -12.6845 estimate D2E/DX2 ! ! D23 D(6,2,7,1) 103.4264 estimate D2E/DX2 ! ! D24 D(8,2,7,1) -133.868 estimate D2E/DX2 ! ! D25 D(5,2,8,9) -168.1308 estimate D2E/DX2 ! ! D26 D(5,2,8,10) 70.5081 estimate D2E/DX2 ! ! D27 D(5,2,8,11) -49.5053 estimate D2E/DX2 ! ! D28 D(6,2,8,9) 73.7794 estimate D2E/DX2 ! ! D29 D(6,2,8,10) -47.5818 estimate D2E/DX2 ! ! D30 D(6,2,8,11) -167.5952 estimate D2E/DX2 ! ! D31 D(7,2,8,9) -50.2689 estimate D2E/DX2 ! ! D32 D(7,2,8,10) -171.63 estimate D2E/DX2 ! ! D33 D(7,2,8,11) 68.3566 estimate D2E/DX2 ! ! D34 D(1,4,5,2) 28.5084 estimate D2E/DX2 ! ! D35 D(2,6,12,28) 6.2348 estimate D2E/DX2 ! ! D36 D(13,6,12,28) -174.541 estimate D2E/DX2 ! ! D37 D(2,6,13,14) 78.5436 estimate D2E/DX2 ! ! D38 D(2,6,13,15) -162.7089 estimate D2E/DX2 ! ! D39 D(2,6,13,16) -38.8071 estimate D2E/DX2 ! ! D40 D(12,6,13,14) -100.7112 estimate D2E/DX2 ! ! D41 D(12,6,13,15) 18.0363 estimate D2E/DX2 ! ! D42 D(12,6,13,16) 141.9382 estimate D2E/DX2 ! ! D43 D(6,12,25,26) -116.6929 estimate D2E/DX2 ! ! D44 D(6,12,25,27) 121.4689 estimate D2E/DX2 ! ! D45 D(6,12,25,29) 2.7583 estimate D2E/DX2 ! ! D46 D(1,17,18,19) -179.9454 estimate D2E/DX2 ! ! D47 D(1,17,18,20) -0.0233 estimate D2E/DX2 ! ! D48 D(21,17,18,19) -0.0281 estimate D2E/DX2 ! ! D49 D(21,17,18,20) 179.894 estimate D2E/DX2 ! ! D50 D(1,17,21,22) 59.3287 estimate D2E/DX2 ! ! D51 D(1,17,21,23) 179.8243 estimate D2E/DX2 ! ! D52 D(1,17,21,24) -59.6381 estimate D2E/DX2 ! ! D53 D(18,17,21,22) -120.5922 estimate D2E/DX2 ! ! D54 D(18,17,21,23) -0.0966 estimate D2E/DX2 ! ! D55 D(18,17,21,24) 120.441 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 145 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 17:31:49 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202092 -0.268671 -0.553580 2 6 0 0.602055 0.588868 0.502120 3 1 0 -0.808135 -0.563129 -1.545893 4 8 0 -0.799556 -1.203390 0.420137 5 8 0 0.529889 -0.823753 0.736069 6 6 0 1.841972 0.828064 -0.388949 7 8 0 -0.587353 0.937645 -0.146899 8 6 0 0.745332 1.371072 1.809120 9 1 0 0.585494 2.425865 1.609917 10 1 0 1.729828 1.215070 2.241110 11 1 0 -0.012835 1.025692 2.508005 12 8 0 2.679284 -0.048411 -0.517475 13 6 0 1.925072 2.156893 -1.026225 14 1 0 2.275870 2.878275 -0.286540 15 1 0 2.633453 2.142840 -1.850970 16 1 0 0.938125 2.480908 -1.351685 17 6 0 -2.706720 -0.158107 -0.569777 18 6 0 -3.377183 -0.449976 -1.671449 19 1 0 -4.449383 -0.375968 -1.701290 20 1 0 -2.892418 -0.769316 -2.577715 21 6 0 -3.320610 0.291318 0.714821 22 1 0 -2.933294 1.272372 0.986255 23 1 0 -4.399638 0.347891 0.620199 24 1 0 -3.067829 -0.406731 1.511733 25 7 0 2.624091 -2.551635 0.343903 26 1 0 3.368662 -2.725106 1.021460 27 1 0 2.717249 -3.191238 -0.447604 28 1 0 2.664766 -1.522283 -0.001961 29 1 0 1.704701 -2.662096 0.786655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259386 0.000000 3 H 1.107517 2.740455 0.000000 4 O 1.408496 2.276714 2.067676 0.000000 5 O 2.229589 1.433680 2.658116 1.418225 0.000000 6 C 3.239793 1.545514 3.208895 3.429154 2.390758 7 O 1.413680 1.399130 2.063553 2.224993 2.265035 8 C 3.473265 1.529908 4.172590 3.308143 2.452572 9 H 3.890592 2.145237 4.564584 4.062688 3.365519 10 H 4.313692 2.165199 4.893326 3.944956 2.803891 11 H 3.530299 2.143007 4.426166 3.153876 2.618159 12 O 3.887788 2.400120 3.672147 3.783572 2.606227 13 C 3.985713 2.558303 3.890886 4.561476 3.733157 14 H 4.697957 2.943642 4.789605 5.159228 4.218909 15 H 4.712750 3.475405 4.388607 5.304784 4.463006 16 H 3.574589 2.670085 3.514727 4.442178 3.930160 17 C 1.508771 3.557376 2.172895 2.389523 3.553020 18 C 2.452248 4.651659 2.574602 3.403899 4.604461 19 H 3.445816 5.594904 3.649365 4.301897 5.561868 20 H 2.684208 4.851947 2.334825 3.681795 4.764065 21 C 2.531906 3.939680 3.486178 2.945625 4.008763 22 H 2.782618 3.633215 3.781156 3.317036 4.055856 23 H 3.461533 5.008887 4.291947 3.925187 5.068177 24 H 2.786674 3.934283 3.805228 2.640324 3.703936 25 N 4.545006 3.738506 4.393821 3.680344 2.743183 26 H 5.422787 4.348132 5.358272 4.477862 3.428589 27 H 4.890180 4.434549 4.532276 4.131879 3.433745 28 H 4.102245 2.994300 3.919788 3.504480 2.364388 29 H 3.996768 3.444641 4.020048 2.921208 2.182257 6 7 8 9 10 6 C 0.000000 7 O 2.443812 0.000000 8 C 2.515747 2.406225 0.000000 9 H 2.850818 2.583945 1.085273 0.000000 10 H 2.660744 3.338994 1.086363 1.781552 0.000000 11 H 3.445534 2.717782 1.087448 1.767779 1.773124 12 O 1.218942 3.432280 3.341877 3.877085 3.179251 13 C 1.476079 2.927808 3.169934 2.969185 3.405969 14 H 2.098123 3.461733 3.001000 2.580425 3.074642 15 H 2.119572 3.837961 4.190094 4.031374 4.292134 16 H 2.115583 2.481986 3.355532 2.983029 3.890670 17 C 4.657878 2.423058 4.462532 4.718754 5.428596 18 C 5.524288 3.468846 5.694356 5.894118 6.645453 19 H 6.538584 4.365430 6.508470 6.645626 7.500438 20 H 5.454976 3.759775 6.087594 6.311997 6.965919 21 C 5.306473 2.937855 4.346865 4.540389 5.356286 22 H 4.989164 2.626693 3.770827 3.755179 4.829353 23 H 6.340871 3.933163 5.378768 5.490816 6.399196 24 H 5.407722 3.272792 4.217727 4.623852 5.116615 25 N 3.545582 4.767529 4.589578 5.525774 4.311284 26 H 4.116437 5.516418 4.927570 5.884285 4.438278 27 H 4.113920 5.297026 5.458565 6.350560 5.255448 28 H 2.520095 4.080261 3.916087 4.744406 3.660406 29 H 3.685391 4.368428 4.269926 5.274251 4.141073 11 12 13 14 15 11 H 0.000000 12 O 4.189836 0.000000 13 C 4.186392 2.385587 0.000000 14 H 4.059522 2.963371 1.091139 0.000000 15 H 5.220299 2.565520 1.087293 1.765268 0.000000 16 H 4.233106 3.181980 1.088566 1.755562 1.799364 17 C 4.258068 5.387374 5.198179 5.841750 5.954264 18 C 5.564555 6.178486 5.943567 6.704642 6.548485 19 H 6.274216 7.233713 6.892371 7.603989 7.518867 20 H 6.113805 5.983991 5.846198 6.727972 6.288407 21 C 3.833561 6.134549 5.833420 6.246251 6.742572 22 H 3.302371 5.958750 5.332558 5.597707 6.308425 23 H 4.823617 7.180703 6.781236 7.196349 7.667652 24 H 3.518151 6.105357 6.159745 6.525348 7.093145 25 N 4.943075 2.647858 4.953394 5.477467 5.182245 26 H 5.264297 3.163583 5.487338 5.856871 5.699850 27 H 5.828506 3.143832 5.437356 6.087671 5.516235 28 H 4.467846 1.561494 3.890063 4.426865 4.105234 29 H 4.417324 3.079271 5.153421 5.672186 5.559412 16 17 18 19 20 16 H 0.000000 17 C 4.567349 0.000000 18 C 5.226300 1.322267 0.000000 19 H 6.108126 2.089177 1.075166 0.000000 20 H 5.171089 2.107102 1.076241 1.829476 0.000000 21 C 5.215513 1.492995 2.499400 2.748998 3.485554 22 H 4.681283 2.125757 3.197954 3.498350 4.107560 23 H 6.076990 2.130270 2.633183 2.432233 3.707630 24 H 5.708353 2.127180 3.198471 3.497593 4.109236 25 N 5.571714 5.914502 6.670375 7.677915 6.491871 26 H 6.216262 6.784673 7.611465 8.605443 7.481999 27 H 6.012976 6.215645 6.793704 7.801160 6.470815 28 H 4.563834 5.571018 6.359416 7.403571 6.171204 29 H 5.622333 5.250762 6.063109 7.020613 6.002925 21 22 23 24 25 21 C 0.000000 22 H 1.089108 0.000000 23 H 1.084646 1.771674 0.000000 24 H 1.089146 1.764543 1.771441 0.000000 25 N 6.599957 6.776442 7.603707 6.193738 0.000000 26 H 7.344331 7.462956 8.363661 6.858838 1.021549 27 H 7.066482 7.342234 8.019708 6.712646 1.021887 28 H 6.295049 6.334425 7.334197 6.033106 1.086666 29 H 5.829371 6.085299 6.808134 5.328175 1.026406 26 27 28 29 26 H 0.000000 27 H 1.673251 0.000000 28 H 1.729059 1.728226 0.000000 29 H 1.681628 1.681856 1.686065 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238582 0.275522 -0.476510 2 6 0 -0.627530 -0.567758 0.478124 3 1 0 0.922020 0.500847 -1.513626 4 8 0 0.735772 1.254103 0.402933 5 8 0 -0.606548 0.857533 0.631563 6 6 0 -1.783442 -0.892072 -0.495170 7 8 0 0.619188 -0.921308 -0.049380 8 6 0 -0.861504 -1.276084 1.813844 9 1 0 -0.662203 -2.335958 1.692336 10 1 0 -1.881735 -1.121987 2.153799 11 1 0 -0.171944 -0.870095 2.550203 12 8 0 -2.626487 -0.047652 -0.744267 13 6 0 -1.783656 -2.257541 -1.055800 14 1 0 -2.178574 -2.943865 -0.305078 15 1 0 -2.421159 -2.310822 -1.934980 16 1 0 -0.766097 -2.573030 -1.279442 17 6 0 2.741437 0.205130 -0.363085 18 6 0 3.494494 0.450424 -1.421916 19 1 0 4.566845 0.403966 -1.359583 20 1 0 3.079754 0.703126 -2.382347 21 6 0 3.256270 -0.151836 0.992112 22 1 0 2.869679 -1.125569 1.289681 23 1 0 4.340421 -0.184483 0.989505 24 1 0 2.922629 0.584333 1.722166 25 7 0 -2.698868 2.502082 -0.033798 26 1 0 -3.500867 2.694439 0.568994 27 1 0 -2.740128 3.091712 -0.867397 28 1 0 -2.687710 1.453602 -0.319118 29 1 0 -1.822156 2.663095 0.475084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1309634 0.5199727 0.4543900 Leave Link 202 at Fri Aug 2 17:31:50 2024, MaxMem= 262144000 cpu: 1.0 elap: 1.0 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.3370837208 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0453561314 Hartrees. Nuclear repulsion after empirical dispersion term = 912.2917275894 Hartrees. Leave Link 301 at Fri Aug 2 17:31:51 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.46D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 17:32:03 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 17:32:05 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.139565652976 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Aug 2 17:32:18 2024, MaxMem= 262144000 cpu: 12.9 elap: 12.9 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -669.659628157118 DIIS: error= 2.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -669.659628157118 IErMin= 1 ErrMin= 2.58D-02 ErrMax= 2.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-01 BMatP= 4.79D-01 IDIUse=3 WtCom= 7.42D-01 WtEn= 2.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 GapD= 0.244 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.33D-02 MaxDP=7.77D-01 OVMax= 2.42D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 5.55D-03 CP: 1.14D+00 E= -669.810189403226 Delta-E= -0.150561246107 Rises=F Damp=T DIIS: error= 7.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -669.810189403226 IErMin= 2 ErrMin= 7.00D-03 ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-02 BMatP= 4.79D-01 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.980D-01 0.902D+00 Coeff-En: 0.204D+00 0.796D+00 Coeff: 0.105D+00 0.895D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.00D-03 MaxDP=4.90D-01 DE=-1.51D-01 OVMax= 1.41D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-03 CP: 1.01D+00 6.35D-01 E= -670.009004330128 Delta-E= -0.198814926903 Rises=F Damp=F DIIS: error= 1.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.009004330128 IErMin= 2 ErrMin= 7.00D-03 ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-02 BMatP= 3.43D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.16D-03 MaxDP=5.22D-01 DE=-1.99D-01 OVMax= 2.01D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-03 CP: 1.11D+00 1.18D+00 1.71D-01 E= -669.893238563525 Delta-E= 0.115765766604 Rises=F Damp=F DIIS: error= 2.61D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -670.009004330128 IErMin= 2 ErrMin= 7.00D-03 ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-01 BMatP= 3.43D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.780D+00 0.220D+00 Coeff: 0.000D+00 0.000D+00 0.780D+00 0.220D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.94D-03 MaxDP=3.11D-01 DE= 1.16D-01 OVMax= 9.36D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.85D-04 CP: 1.05D+00 8.76D-01 5.99D-01 4.20D-01 E= -670.028725733531 Delta-E= -0.135487170007 Rises=F Damp=F DIIS: error= 6.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.028725733531 IErMin= 5 ErrMin= 6.03D-03 ErrMax= 6.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 3.43D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.03D-02 Coeff-Com: 0.468D-02 0.647D-02 0.364D+00 0.538D-03 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.295D+00 0.000D+00 0.705D+00 Coeff: 0.439D-02 0.608D-02 0.359D+00 0.506D-03 0.630D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.13D-01 DE=-1.35D-01 OVMax= 2.64D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.02D+00 7.57D-01 7.53D-01 2.72D-01 8.17D-01 E= -670.038359492665 Delta-E= -0.009633759133 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.038359492665 IErMin= 6 ErrMin= 4.99D-04 ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: 0.135D-02-0.242D-02 0.143D+00-0.320D-01 0.383D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.135D-02-0.241D-02 0.142D+00-0.318D-01 0.381D+00 0.510D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.02D-02 DE=-9.63D-03 OVMax= 1.48D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.62D-05 CP: 1.02D+00 7.66D-01 7.51D-01 2.77D-01 8.14D-01 CP: 7.04D-01 E= -670.038436602891 Delta-E= -0.000077110227 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.038436602891 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-06 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.482D-03-0.155D-02 0.563D-01-0.206D-01 0.180D+00 0.288D+00 Coeff-Com: 0.497D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.482D-03-0.155D-02 0.562D-01-0.205D-01 0.180D+00 0.288D+00 Coeff: 0.498D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=4.30D-03 DE=-7.71D-05 OVMax= 4.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-05 CP: 1.02D+00 7.67D-01 7.51D-01 2.71D-01 8.30D-01 CP: 6.89D-01 7.35D-01 E= -670.038442439443 Delta-E= -0.000005836551 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.038442439443 IErMin= 8 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 8.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.602D-03 0.173D-01-0.836D-02 0.607D-01 0.101D+00 Coeff-Com: 0.263D+00 0.567D+00 Coeff: 0.198D-03-0.602D-03 0.173D-01-0.836D-02 0.607D-01 0.101D+00 Coeff: 0.263D+00 0.567D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=9.28D-04 DE=-5.84D-06 OVMax= 2.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.02D+00 7.67D-01 7.51D-01 2.72D-01 8.29D-01 CP: 6.86D-01 6.94D-01 6.97D-01 E= -670.038442907593 Delta-E= -0.000000468150 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.038442907593 IErMin= 9 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.658D-04-0.193D-03 0.277D-02-0.217D-02 0.113D-01 0.185D-01 Coeff-Com: 0.832D-01 0.359D+00 0.528D+00 Coeff: 0.658D-04-0.193D-03 0.277D-02-0.217D-02 0.113D-01 0.185D-01 Coeff: 0.832D-01 0.359D+00 0.528D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=4.38D-04 DE=-4.68D-07 OVMax= 9.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.81D-06 CP: 1.02D+00 7.66D-01 7.51D-01 2.72D-01 8.30D-01 CP: 6.91D-01 6.98D-01 6.92D-01 6.80D-01 E= -670.038443029840 Delta-E= -0.000000122247 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.038443029840 IErMin=10 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.755D-04 0.127D-03-0.241D-03 0.638D-03 0.846D-03 Coeff-Com: 0.128D-01 0.937D-01 0.199D+00 0.694D+00 Coeff: 0.181D-04-0.755D-04 0.127D-03-0.241D-03 0.638D-03 0.846D-03 Coeff: 0.128D-01 0.937D-01 0.199D+00 0.694D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.49D-04 DE=-1.22D-07 OVMax= 1.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.02D+00 7.66D-01 7.51D-01 2.72D-01 8.30D-01 CP: 6.90D-01 7.06D-01 7.14D-01 6.70D-01 7.56D-01 E= -670.038443032145 Delta-E= -0.000000002306 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.038443032145 IErMin=11 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05-0.190D-04-0.195D-03 0.573D-04-0.659D-03-0.106D-02 Coeff-Com: 0.105D-03 0.209D-01 0.596D-01 0.336D+00 0.585D+00 Coeff: 0.326D-05-0.190D-04-0.195D-03 0.573D-04-0.659D-03-0.106D-02 Coeff: 0.105D-03 0.209D-01 0.596D-01 0.336D+00 0.585D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=1.90D-05 DE=-2.31D-09 OVMax= 6.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.02D+00 7.66D-01 7.51D-01 2.72D-01 8.30D-01 CP: 6.90D-01 7.04D-01 7.17D-01 6.87D-01 8.02D-01 CP: 7.76D-01 E= -670.038443032538 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.038443032538 IErMin=12 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 4.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-06-0.256D-05-0.107D-03 0.476D-04-0.348D-03-0.499D-03 Coeff-Com: -0.996D-03 0.935D-03 0.813D-02 0.850D-01 0.272D+00 0.635D+00 Coeff: -0.539D-06-0.256D-05-0.107D-03 0.476D-04-0.348D-03-0.499D-03 Coeff: -0.996D-03 0.935D-03 0.813D-02 0.850D-01 0.272D+00 0.635D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=3.98D-06 DE=-3.93D-10 OVMax= 2.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.02D+00 7.66D-01 7.51D-01 2.72D-01 8.30D-01 CP: 6.90D-01 7.04D-01 7.17D-01 6.87D-01 8.10D-01 CP: 8.18D-01 8.76D-01 E= -670.038443032582 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -670.038443032582 IErMin=13 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-06 0.480D-06-0.406D-04 0.206D-04-0.125D-03-0.154D-03 Coeff-Com: -0.484D-03-0.122D-02-0.109D-02 0.136D-01 0.966D-01 0.364D+00 Coeff-Com: 0.529D+00 Coeff: -0.702D-06 0.480D-06-0.406D-04 0.206D-04-0.125D-03-0.154D-03 Coeff: -0.484D-03-0.122D-02-0.109D-02 0.136D-01 0.966D-01 0.364D+00 Coeff: 0.529D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=8.53D-07 DE=-4.34D-11 OVMax= 1.63D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.02D+00 7.66D-01 7.51D-01 2.72D-01 8.30D-01 CP: 6.90D-01 7.04D-01 7.17D-01 6.87D-01 8.09D-01 CP: 8.28D-01 9.16D-01 8.38D-01 E= -670.038443032582 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -670.038443032582 IErMin=14 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-13 BMatP= 7.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-06 0.906D-06-0.359D-05 0.250D-05-0.724D-05 0.200D-05 Coeff-Com: -0.871D-04-0.827D-03-0.209D-02-0.891D-02-0.156D-02 0.514D-01 Coeff-Com: 0.259D+00 0.703D+00 Coeff: -0.310D-06 0.906D-06-0.359D-05 0.250D-05-0.724D-05 0.200D-05 Coeff: -0.871D-04-0.827D-03-0.209D-02-0.891D-02-0.156D-02 0.514D-01 Coeff: 0.259D+00 0.703D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=6.33D-07 DE=-4.55D-13 OVMax= 3.85D-07 SCF Done: E(RB3LYP) = -670.038443033 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0034 KE= 6.677483932820D+02 PE=-3.377405229960D+03 EE= 1.127326666056D+03 Leave Link 502 at Fri Aug 2 17:39:17 2024, MaxMem= 262144000 cpu: 417.6 elap: 419.4 (Enter /gpfs01/software/gaussian_avx2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34198 -19.33578 -19.30049 -19.29523 -14.58049 Alpha occ. eigenvalues -- -10.44469 -10.43591 -10.41818 -10.31267 -10.30772 Alpha occ. eigenvalues -- -10.30210 -10.27972 -10.26491 -1.33429 -1.23454 Alpha occ. eigenvalues -- -1.19825 -1.14469 -1.09579 -0.93200 -0.92688 Alpha occ. eigenvalues -- -0.88388 -0.81932 -0.80391 -0.79988 -0.74570 Alpha occ. eigenvalues -- -0.73939 -0.73576 -0.71658 -0.68586 -0.66897 Alpha occ. eigenvalues -- -0.64416 -0.62700 -0.61984 -0.60495 -0.59835 Alpha occ. eigenvalues -- -0.58619 -0.56204 -0.55370 -0.54192 -0.53830 Alpha occ. eigenvalues -- -0.53669 -0.52551 -0.52460 -0.51400 -0.50348 Alpha occ. eigenvalues -- -0.48436 -0.47722 -0.46088 -0.41276 -0.40476 Alpha occ. eigenvalues -- -0.38255 Alpha virt. eigenvalues -- -0.20044 -0.16788 -0.14520 -0.11231 -0.11097 Alpha virt. eigenvalues -- -0.10803 -0.09800 -0.09012 -0.08039 -0.07868 Alpha virt. eigenvalues -- -0.06956 -0.06381 -0.06035 -0.05684 -0.05260 Alpha virt. eigenvalues -- -0.04624 -0.04182 -0.03619 -0.03289 -0.02647 Alpha virt. eigenvalues -- -0.02549 -0.01779 -0.01643 -0.01175 -0.00936 Alpha virt. eigenvalues -- -0.00501 -0.00336 0.00377 0.00585 0.01112 Alpha virt. eigenvalues -- 0.01580 0.02272 0.02503 0.02811 0.03553 Alpha virt. eigenvalues -- 0.03853 0.04020 0.04172 0.04372 0.04836 Alpha virt. eigenvalues -- 0.05025 0.05211 0.05759 0.05830 0.05907 Alpha virt. eigenvalues -- 0.06625 0.06844 0.06909 0.07200 0.07355 Alpha virt. eigenvalues -- 0.07785 0.08443 0.08699 0.09208 0.09809 Alpha virt. eigenvalues -- 0.10016 0.10424 0.10721 0.11106 0.11419 Alpha virt. eigenvalues -- 0.11618 0.12327 0.12639 0.13598 0.13963 Alpha virt. eigenvalues -- 0.14357 0.14469 0.15287 0.15874 0.17101 Alpha virt. eigenvalues -- 0.17463 0.17733 0.18107 0.18646 0.19630 Alpha virt. eigenvalues -- 0.20709 0.20959 0.21802 0.22005 0.22579 Alpha virt. eigenvalues -- 0.23258 0.23467 0.24410 0.24588 0.25721 Alpha virt. eigenvalues -- 0.26608 0.27315 0.27697 0.29198 0.29353 Alpha virt. eigenvalues -- 0.30328 0.30524 0.30696 0.32193 0.32967 Alpha virt. eigenvalues -- 0.33339 0.34554 0.34790 0.36126 0.37217 Alpha virt. eigenvalues -- 0.38025 0.39366 0.40178 0.40491 0.41820 Alpha virt. eigenvalues -- 0.42079 0.43966 0.44245 0.45197 0.47048 Alpha virt. eigenvalues -- 0.47922 0.48558 0.48974 0.50267 0.50995 Alpha virt. eigenvalues -- 0.52447 0.53420 0.54248 0.54786 0.55305 Alpha virt. eigenvalues -- 0.56205 0.57014 0.57805 0.57928 0.59100 Alpha virt. eigenvalues -- 0.60027 0.60496 0.61740 0.62350 0.63656 Alpha virt. eigenvalues -- 0.64099 0.64572 0.65266 0.65602 0.66436 Alpha virt. eigenvalues -- 0.67346 0.69136 0.69961 0.70913 0.74455 Alpha virt. eigenvalues -- 0.75852 0.77848 0.78842 0.82105 0.83241 Alpha virt. eigenvalues -- 0.84632 0.85500 0.86809 0.90519 0.91913 Alpha virt. eigenvalues -- 0.93503 0.95925 0.97411 0.98309 0.99612 Alpha virt. eigenvalues -- 1.00899 1.02223 1.03934 1.04999 1.06624 Alpha virt. eigenvalues -- 1.08096 1.09371 1.10676 1.11844 1.13989 Alpha virt. eigenvalues -- 1.14459 1.17991 1.19906 1.21630 1.24585 Alpha virt. eigenvalues -- 1.25511 1.26058 1.28629 1.29911 1.30476 Alpha virt. eigenvalues -- 1.30583 1.32749 1.34307 1.34700 1.36776 Alpha virt. eigenvalues -- 1.37414 1.39046 1.39939 1.40897 1.42866 Alpha virt. eigenvalues -- 1.43718 1.44424 1.45725 1.45904 1.47459 Alpha virt. eigenvalues -- 1.48712 1.49815 1.50622 1.51323 1.52788 Alpha virt. eigenvalues -- 1.53655 1.54512 1.57739 1.58145 1.58292 Alpha virt. eigenvalues -- 1.59188 1.60136 1.61092 1.63035 1.63658 Alpha virt. eigenvalues -- 1.64906 1.66234 1.68238 1.70478 1.71792 Alpha virt. eigenvalues -- 1.72988 1.73488 1.75768 1.77440 1.77938 Alpha virt. eigenvalues -- 1.78666 1.80114 1.80461 1.84758 1.86134 Alpha virt. eigenvalues -- 1.88980 1.89394 1.91295 1.92391 1.94096 Alpha virt. eigenvalues -- 1.95460 1.96793 1.97972 1.99980 2.00447 Alpha virt. eigenvalues -- 2.02543 2.06591 2.07758 2.13116 2.16621 Alpha virt. eigenvalues -- 2.18574 2.21887 2.23969 2.25742 2.29950 Alpha virt. eigenvalues -- 2.30917 2.33439 2.35964 2.37485 2.38103 Alpha virt. eigenvalues -- 2.38385 2.38974 2.39904 2.40770 2.42285 Alpha virt. eigenvalues -- 2.43152 2.44327 2.44891 2.45724 2.46628 Alpha virt. eigenvalues -- 2.47210 2.48492 2.49063 2.49580 2.50798 Alpha virt. eigenvalues -- 2.52216 2.52312 2.53826 2.55841 2.58988 Alpha virt. eigenvalues -- 2.60037 2.63637 2.65315 2.65740 2.66601 Alpha virt. eigenvalues -- 2.68837 2.69220 2.71330 2.74291 2.75463 Alpha virt. eigenvalues -- 2.77864 2.80206 2.81866 2.82833 2.83650 Alpha virt. eigenvalues -- 2.85446 2.86646 2.87674 2.88141 2.90510 Alpha virt. eigenvalues -- 2.92657 2.94679 2.95427 2.98661 2.98989 Alpha virt. eigenvalues -- 3.01580 3.07431 3.11029 3.15113 3.17291 Alpha virt. eigenvalues -- 3.20295 3.23475 3.28103 3.33787 3.33897 Alpha virt. eigenvalues -- 3.40351 3.55710 3.58710 3.67082 3.68067 Alpha virt. eigenvalues -- 3.68335 3.69234 3.70936 3.72701 3.74609 Alpha virt. eigenvalues -- 3.78249 3.89171 3.91682 3.96001 4.02489 Alpha virt. eigenvalues -- 4.08296 4.10644 4.16886 4.24683 4.49055 Alpha virt. eigenvalues -- 4.50440 4.54087 4.83190 4.91973 4.92896 Alpha virt. eigenvalues -- 5.00163 5.05178 5.12892 5.28145 5.34411 Alpha virt. eigenvalues -- 5.38445 5.52456 5.62516 5.72206 23.54857 Alpha virt. eigenvalues -- 23.61306 23.65115 23.70088 23.84225 23.85951 Alpha virt. eigenvalues -- 23.89583 24.19227 35.40438 49.75871 49.78327 Alpha virt. eigenvalues -- 49.81903 49.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.951491 -0.559568 0.353821 0.195817 -0.021571 -1.505065 2 C -0.559568 11.332919 0.119917 -0.014515 0.168816 -2.176486 3 H 0.353821 0.119917 0.680963 -0.049825 0.017548 -0.049263 4 O 0.195817 -0.014515 -0.049825 7.849916 0.004860 0.128486 5 O -0.021571 0.168816 0.017548 0.004860 8.091706 -0.216219 6 C -1.505065 -2.176486 -0.049263 0.128486 -0.216219 9.161950 7 O -0.100036 0.347204 -0.073045 -0.034413 -0.087197 -0.019947 8 C 1.087872 -0.181933 0.012093 -0.160332 0.008793 -1.706390 9 H -0.006665 -0.043456 -0.002217 0.003180 0.009068 0.036730 10 H -0.001878 -0.026424 -0.001298 0.001135 -0.011116 -0.004536 11 H 0.032535 -0.116080 -0.000685 0.001296 0.003900 -0.014471 12 O -0.015161 -0.031481 -0.001884 -0.003567 0.058443 0.337762 13 C -0.223213 -1.236153 -0.002264 0.011464 0.046288 0.530145 14 H -0.015369 0.023277 0.001832 0.000131 -0.000079 0.020395 15 H -0.005899 -0.002334 -0.000173 0.000243 -0.002693 -0.047205 16 H -0.010199 -0.099494 -0.010381 0.000698 -0.001648 0.003576 17 C -4.492120 -0.458603 -0.267860 0.027500 -0.041705 0.858127 18 C 0.904924 -0.014907 0.208988 0.004835 0.005514 -0.002454 19 H 0.083470 0.001430 0.011780 -0.000671 -0.000229 0.000578 20 H -0.098157 -0.021699 -0.013361 0.002014 0.000378 0.012128 21 C -1.543918 -0.224616 -0.101213 -0.023350 0.011557 0.019155 22 H -0.068253 0.050289 -0.004578 -0.014290 0.001865 0.010362 23 H -0.009988 -0.009567 -0.007943 -0.001949 0.000336 -0.000792 24 H -0.004820 -0.008742 0.007211 0.024148 -0.004707 0.002707 25 N 0.004931 0.135213 0.002095 0.001657 -0.031382 -0.111027 26 H 0.004946 0.001224 -0.000127 -0.000923 0.003257 -0.004741 27 H 0.002453 -0.004187 0.000066 0.000363 0.003385 0.002103 28 H -0.040625 -0.173387 -0.000903 0.001792 -0.012376 0.148640 29 H -0.012822 0.027353 0.000682 0.006949 -0.013828 -0.012095 7 8 9 10 11 12 1 C -0.100036 1.087872 -0.006665 -0.001878 0.032535 -0.015161 2 C 0.347204 -0.181933 -0.043456 -0.026424 -0.116080 -0.031481 3 H -0.073045 0.012093 -0.002217 -0.001298 -0.000685 -0.001884 4 O -0.034413 -0.160332 0.003180 0.001135 0.001296 -0.003567 5 O -0.087197 0.008793 0.009068 -0.011116 0.003900 0.058443 6 C -0.019947 -1.706390 0.036730 -0.004536 -0.014471 0.337762 7 O 8.046032 -0.367709 -0.027921 0.015292 0.004329 0.006731 8 C -0.367709 7.954926 0.382530 0.343086 0.441535 0.004389 9 H -0.027921 0.382530 0.506415 -0.031601 -0.016261 -0.002714 10 H 0.015292 0.343086 -0.031601 0.534182 -0.020135 -0.001332 11 H 0.004329 0.441535 -0.016261 -0.020135 0.481713 0.001908 12 O 0.006731 0.004389 -0.002714 -0.001332 0.001908 7.927586 13 C 0.046457 -0.601868 -0.015495 0.002520 -0.004204 -0.053901 14 H -0.004957 0.056067 -0.000608 -0.001411 -0.000253 -0.004123 15 H -0.002288 -0.014019 0.001075 -0.001264 -0.000007 -0.010827 16 H 0.018688 -0.038791 -0.002180 0.003520 -0.000430 0.010751 17 C 0.184062 -0.885295 -0.010372 0.008519 0.000139 0.005111 18 C 0.021561 -0.070226 -0.006149 -0.000051 0.004307 -0.004424 19 H -0.002911 -0.002707 -0.000305 -0.000007 0.000085 -0.000016 20 H 0.003365 -0.003839 0.000449 0.000127 -0.000091 0.000004 21 C -0.071501 0.119120 0.021639 0.003241 -0.001127 0.002638 22 H 0.022486 -0.019258 -0.004960 -0.000356 0.000464 -0.000388 23 H -0.001439 0.007986 0.000898 0.000113 0.000210 0.000057 24 H -0.015930 -0.001682 0.001687 0.000208 -0.002585 0.000058 25 N -0.003916 0.060804 0.000158 0.002103 0.000813 -0.081835 26 H -0.000142 -0.000549 0.000006 -0.000225 0.000156 0.002780 27 H 0.000205 -0.001272 -0.000032 0.000039 -0.000041 0.000875 28 H 0.004078 -0.045291 0.000792 -0.003938 -0.000632 0.105880 29 H -0.000430 -0.011187 -0.000033 0.000417 -0.000323 0.003046 13 14 15 16 17 18 1 C -0.223213 -0.015369 -0.005899 -0.010199 -4.492120 0.904924 2 C -1.236153 0.023277 -0.002334 -0.099494 -0.458603 -0.014907 3 H -0.002264 0.001832 -0.000173 -0.010381 -0.267860 0.208988 4 O 0.011464 0.000131 0.000243 0.000698 0.027500 0.004835 5 O 0.046288 -0.000079 -0.002693 -0.001648 -0.041705 0.005514 6 C 0.530145 0.020395 -0.047205 0.003576 0.858127 -0.002454 7 O 0.046457 -0.004957 -0.002288 0.018688 0.184062 0.021561 8 C -0.601868 0.056067 -0.014019 -0.038791 -0.885295 -0.070226 9 H -0.015495 -0.000608 0.001075 -0.002180 -0.010372 -0.006149 10 H 0.002520 -0.001411 -0.001264 0.003520 0.008519 -0.000051 11 H -0.004204 -0.000253 -0.000007 -0.000430 0.000139 0.004307 12 O -0.053901 -0.004123 -0.010827 0.010751 0.005111 -0.004424 13 C 6.681747 0.284856 0.439729 0.449794 0.247632 0.032186 14 H 0.284856 0.484413 -0.009871 -0.036576 -0.002788 0.001284 15 H 0.439729 -0.009871 0.464076 -0.015541 -0.000035 -0.001140 16 H 0.449794 -0.036576 -0.015541 0.485386 0.023510 -0.002622 17 C 0.247632 -0.002788 -0.000035 0.023510 10.758517 -1.892960 18 C 0.032186 0.001284 -0.001140 -0.002622 -1.892960 8.862578 19 H 0.001084 0.000027 0.000034 -0.000395 -0.096556 0.469813 20 H 0.002422 -0.000063 -0.000087 0.001146 0.095396 0.273360 21 C -0.025175 -0.001059 0.000346 0.003460 0.872390 -1.953455 22 H 0.004326 0.000302 0.000160 0.000586 0.022534 0.009153 23 H -0.001263 -0.000046 -0.000026 0.000275 -0.066892 -0.024173 24 H 0.000045 -0.000105 0.000031 -0.000509 -0.003743 0.006292 25 N -0.048153 -0.000157 -0.000138 0.000406 -0.015869 0.001318 26 H -0.000578 -0.000037 0.000001 0.000020 -0.000872 -0.000334 27 H 0.001286 0.000001 -0.000032 -0.000117 -0.000846 0.000960 28 H 0.059481 0.001190 0.000197 -0.000030 0.015477 -0.002761 29 H -0.000678 0.000044 -0.000057 0.000039 0.007288 0.000072 19 20 21 22 23 24 1 C 0.083470 -0.098157 -1.543918 -0.068253 -0.009988 -0.004820 2 C 0.001430 -0.021699 -0.224616 0.050289 -0.009567 -0.008742 3 H 0.011780 -0.013361 -0.101213 -0.004578 -0.007943 0.007211 4 O -0.000671 0.002014 -0.023350 -0.014290 -0.001949 0.024148 5 O -0.000229 0.000378 0.011557 0.001865 0.000336 -0.004707 6 C 0.000578 0.012128 0.019155 0.010362 -0.000792 0.002707 7 O -0.002911 0.003365 -0.071501 0.022486 -0.001439 -0.015930 8 C -0.002707 -0.003839 0.119120 -0.019258 0.007986 -0.001682 9 H -0.000305 0.000449 0.021639 -0.004960 0.000898 0.001687 10 H -0.000007 0.000127 0.003241 -0.000356 0.000113 0.000208 11 H 0.000085 -0.000091 -0.001127 0.000464 0.000210 -0.002585 12 O -0.000016 0.000004 0.002638 -0.000388 0.000057 0.000058 13 C 0.001084 0.002422 -0.025175 0.004326 -0.001263 0.000045 14 H 0.000027 -0.000063 -0.001059 0.000302 -0.000046 -0.000105 15 H 0.000034 -0.000087 0.000346 0.000160 -0.000026 0.000031 16 H -0.000395 0.001146 0.003460 0.000586 0.000275 -0.000509 17 C -0.096556 0.095396 0.872390 0.022534 -0.066892 -0.003743 18 C 0.469813 0.273360 -1.953455 0.009153 -0.024173 0.006292 19 H 0.504342 -0.036623 -0.088015 0.001281 -0.004440 0.002066 20 H -0.036623 0.534724 0.078787 -0.001934 0.004901 -0.002848 21 C -0.088015 0.078787 8.026144 0.347457 0.446756 0.354740 22 H 0.001281 -0.001934 0.347457 0.562839 -0.020878 -0.068245 23 H -0.004440 0.004901 0.446756 -0.020878 0.516409 -0.018969 24 H 0.002066 -0.002848 0.354740 -0.068245 -0.018969 0.554170 25 N -0.000066 0.000164 0.001714 -0.000297 0.000110 -0.000194 26 H 0.000002 0.000012 0.000425 0.000024 -0.000004 -0.000059 27 H 0.000000 -0.000047 -0.000649 0.000010 -0.000005 0.000004 28 H 0.000038 -0.000215 -0.001081 0.000114 -0.000039 0.000347 29 H -0.000011 0.000074 0.000235 -0.000122 0.000053 0.000251 25 26 27 28 29 1 C 0.004931 0.004946 0.002453 -0.040625 -0.012822 2 C 0.135213 0.001224 -0.004187 -0.173387 0.027353 3 H 0.002095 -0.000127 0.000066 -0.000903 0.000682 4 O 0.001657 -0.000923 0.000363 0.001792 0.006949 5 O -0.031382 0.003257 0.003385 -0.012376 -0.013828 6 C -0.111027 -0.004741 0.002103 0.148640 -0.012095 7 O -0.003916 -0.000142 0.000205 0.004078 -0.000430 8 C 0.060804 -0.000549 -0.001272 -0.045291 -0.011187 9 H 0.000158 0.000006 -0.000032 0.000792 -0.000033 10 H 0.002103 -0.000225 0.000039 -0.003938 0.000417 11 H 0.000813 0.000156 -0.000041 -0.000632 -0.000323 12 O -0.081835 0.002780 0.000875 0.105880 0.003046 13 C -0.048153 -0.000578 0.001286 0.059481 -0.000678 14 H -0.000157 -0.000037 0.000001 0.001190 0.000044 15 H -0.000138 0.000001 -0.000032 0.000197 -0.000057 16 H 0.000406 0.000020 -0.000117 -0.000030 0.000039 17 C -0.015869 -0.000872 -0.000846 0.015477 0.007288 18 C 0.001318 -0.000334 0.000960 -0.002761 0.000072 19 H -0.000066 0.000002 0.000000 0.000038 -0.000011 20 H 0.000164 0.000012 -0.000047 -0.000215 0.000074 21 C 0.001714 0.000425 -0.000649 -0.001081 0.000235 22 H -0.000297 0.000024 0.000010 0.000114 -0.000122 23 H 0.000110 -0.000004 -0.000005 -0.000039 0.000053 24 H -0.000194 -0.000059 0.000004 0.000347 0.000251 25 N 6.636685 0.339815 0.325473 0.107122 0.313912 26 H 0.339815 0.358594 -0.012969 -0.009044 -0.020931 27 H 0.325473 -0.012969 0.361583 -0.002471 -0.015463 28 H 0.107122 -0.009044 -0.002471 0.317466 0.007731 29 H 0.313912 -0.020931 -0.015463 0.007731 0.344538 Mulliken charges: 1 1 C -0.886934 2 C -0.804009 3 H 0.170023 4 O 0.037350 5 O 0.009037 6 C 0.597848 7 O 0.093293 8 C -0.366851 9 H 0.206343 10 H 0.191069 11 H 0.203936 12 O -0.256366 13 C -0.628516 14 H 0.203683 15 H 0.207742 16 H 0.217058 17 C 1.110315 18 C -0.831486 19 H 0.156922 20 H 0.169513 21 C -0.274646 22 H 0.169309 23 H 0.190307 24 H 0.179174 25 N -0.641459 26 H 0.340273 27 H 0.339325 28 H 0.522450 29 H 0.375297 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.716911 2 C -0.804009 4 O 0.037350 5 O 0.009037 6 C 0.597848 7 O 0.093293 8 C 0.234497 12 O -0.256366 13 C -0.000033 17 C 1.110315 18 C -0.505051 21 C 0.264144 25 N 0.935886 Electronic spatial extent (au): = 2740.5880 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2982 Y= 4.4200 Z= -0.3792 Tot= 8.5407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4377 YY= -47.9778 ZZ= -69.2387 XY= -17.4398 XZ= -3.3866 YZ= -2.1556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1137 YY= 4.5736 ZZ= -16.6873 XY= -17.4398 XZ= -3.3866 YZ= -2.1556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.9856 YYY= 63.1625 ZZZ= -0.9392 XYY= -99.0714 XXY= 69.8401 XXZ= 1.5200 XZZ= -8.6062 YZZ= 5.1253 YYZ= -5.2007 XYZ= -5.5090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1740.4533 YYYY= -570.7362 ZZZZ= -485.4005 XXXY= -235.1851 XXXZ= -55.6790 YYYX= -206.4816 YYYZ= -1.8687 ZZZX= -0.8574 ZZZY= -3.2111 XXYY= -285.8323 XXZZ= -409.1754 YYZZ= -192.4167 XXYZ= 0.8564 YYXZ= 22.3531 ZZXY= -9.3586 N-N= 9.122917275894D+02 E-N=-3.377405221342D+03 KE= 6.677483932820D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 2 17:39:22 2024, MaxMem= 262144000 cpu: 5.3 elap: 5.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 17:39:27 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 17:39:27 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 17:40:49 2024, MaxMem= 262144000 cpu: 81.9 elap: 82.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.87133608D+00 1.73895985D+00-1.49207406D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008296820 -0.002145725 -0.028405080 2 6 0.006052243 0.011358590 0.010766276 3 1 -0.001002911 0.000603529 0.005008750 4 8 -0.018701256 -0.011427594 0.008860361 5 8 0.015502932 -0.002633803 0.001735735 6 6 -0.010605306 -0.001478562 0.000873403 7 8 0.001211888 0.002978271 0.004883546 8 6 -0.003673874 -0.004732910 -0.005674617 9 1 0.001065074 0.003776642 0.000626476 10 1 0.003186566 0.000611337 0.002083468 11 1 -0.001858367 -0.000890340 0.000588268 12 8 0.007552091 -0.000816507 -0.003048581 13 6 0.004235507 0.003414423 -0.005719175 14 1 0.000874541 0.002588704 0.002414776 15 1 0.000858723 0.000207619 -0.000903518 16 1 -0.000907955 0.000947233 -0.000770617 17 6 0.010810471 0.001194554 0.009501915 18 6 -0.000464728 -0.001795502 -0.005158902 19 1 -0.005802176 0.000588000 -0.000172180 20 1 0.003417212 -0.001689460 -0.004370985 21 6 -0.000346274 -0.000046638 -0.000392601 22 1 -0.000354154 0.002243127 0.002395441 23 1 -0.003221189 0.000608838 0.001016302 24 1 -0.000610376 -0.000292009 0.003315858 25 7 0.000272761 0.005731823 -0.001841264 26 1 -0.000850768 -0.001561744 -0.000799035 27 1 0.000135498 -0.000305446 0.001846603 28 1 -0.001643200 -0.007071177 0.002698729 29 1 0.003163849 0.000034727 -0.001359351 ------------------------------------------------------------------- Cartesian Forces: Max 0.028405080 RMS 0.005726628 Leave Link 716 at Fri Aug 2 17:40:50 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019858712 RMS 0.003648505 Search for a local minimum. Step number 1 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36485D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00370 Eigenvalues --- 0.00650 0.00859 0.01082 0.01218 0.01416 Eigenvalues --- 0.01491 0.01968 0.03117 0.03117 0.04087 Eigenvalues --- 0.05691 0.05925 0.05959 0.06415 0.07293 Eigenvalues --- 0.07409 0.07423 0.07527 0.07832 0.07923 Eigenvalues --- 0.09879 0.10048 0.10134 0.10498 0.10640 Eigenvalues --- 0.15273 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16702 0.20060 0.21927 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.28036 0.29432 Eigenvalues --- 0.31474 0.32864 0.33123 0.34681 0.34912 Eigenvalues --- 0.34916 0.34979 0.35022 0.35109 0.35127 Eigenvalues --- 0.35201 0.35236 0.35365 0.35439 0.36452 Eigenvalues --- 0.36459 0.36585 0.39604 0.42242 0.42602 Eigenvalues --- 0.43332 0.44038 0.44092 0.44907 0.61370 Eigenvalues --- 0.95854 RFO step: Lambda=-7.72008164D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.14216658 RMS(Int)= 0.01048393 Iteration 2 RMS(Cart)= 0.04050623 RMS(Int)= 0.00125114 Iteration 3 RMS(Cart)= 0.00191179 RMS(Int)= 0.00073707 Iteration 4 RMS(Cart)= 0.00000704 RMS(Int)= 0.00073707 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073707 ITry= 1 IFail=0 DXMaxC= 8.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09290 -0.00501 0.00000 -0.01172 -0.01172 2.08119 R2 2.66167 0.01104 0.00000 0.01848 0.01848 2.68015 R3 2.67147 0.00963 0.00000 0.01735 0.01734 2.68881 R4 2.85116 -0.00343 0.00000 -0.00837 -0.00837 2.84280 R5 2.70926 0.00863 0.00000 0.01677 0.01680 2.72606 R6 2.92060 0.00654 0.00000 0.01789 0.01792 2.93852 R7 2.64397 0.00368 0.00000 0.00644 0.00655 2.65052 R8 2.89111 -0.00278 0.00000 -0.00725 -0.00725 2.88385 R9 2.68006 0.01986 0.00000 0.03611 0.03597 2.71603 R10 2.30347 0.00906 0.00000 0.00738 0.00739 2.31086 R11 2.78939 0.00888 0.00000 0.01953 0.01953 2.80892 R12 2.05087 0.00340 0.00000 0.00741 0.00741 2.05827 R13 2.05293 0.00363 0.00000 0.00794 0.00794 2.06087 R14 2.05498 0.00196 0.00000 0.00429 0.00429 2.05927 R15 2.95080 0.00316 0.00000 0.02338 0.02341 2.97420 R16 2.06195 0.00363 0.00000 0.00806 0.00806 2.07002 R17 2.05469 0.00124 0.00000 0.00272 0.00272 2.05741 R18 2.05709 0.00134 0.00000 0.00294 0.00294 2.06003 R19 2.49872 0.01017 0.00000 0.01288 0.01288 2.51161 R20 2.82135 0.00807 0.00000 0.01875 0.01875 2.84011 R21 2.03177 0.00583 0.00000 0.01229 0.01229 2.04406 R22 2.03380 0.00572 0.00000 0.01210 0.01210 2.04590 R23 2.05812 0.00249 0.00000 0.00550 0.00550 2.06361 R24 2.04968 0.00315 0.00000 0.00684 0.00684 2.05653 R25 2.05819 0.00247 0.00000 0.00546 0.00546 2.06364 R26 1.93045 -0.00089 0.00000 -0.00155 -0.00155 1.92889 R27 1.93109 -0.00123 0.00000 -0.00215 -0.00215 1.92893 R28 2.05350 -0.00448 0.00000 -0.00982 -0.00987 2.04363 R29 1.93963 -0.00342 0.00000 -0.00612 -0.00612 1.93351 A1 1.91910 0.00111 0.00000 0.00451 0.00469 1.92379 A2 1.90704 0.00105 0.00000 0.01499 0.01484 1.92188 A3 1.94400 0.00071 0.00000 0.01028 0.01023 1.95423 A4 1.81639 -0.00220 0.00000 -0.02049 -0.02082 1.79557 A5 1.91884 -0.00126 0.00000 -0.00755 -0.00769 1.91115 A6 1.95434 0.00045 0.00000 -0.00349 -0.00340 1.95095 A7 1.86185 0.00216 0.00000 0.01628 0.01616 1.87801 A8 1.85305 -0.00166 0.00000 -0.01741 -0.01749 1.83556 A9 1.94881 -0.00096 0.00000 -0.00050 -0.00060 1.94821 A10 1.95626 -0.00237 0.00000 -0.01248 -0.01234 1.94391 A11 1.91589 0.00130 0.00000 0.01222 0.01207 1.92796 A12 1.92671 0.00140 0.00000 0.00124 0.00127 1.92799 A13 1.81755 -0.00375 0.00000 -0.01805 -0.01858 1.79897 A14 1.84896 0.00039 0.00000 0.00019 -0.00052 1.84844 A15 2.09509 0.00608 0.00000 0.01848 0.01828 2.11337 A16 2.01907 0.00380 0.00000 0.01153 0.01138 2.03045 A17 2.16895 -0.00990 0.00000 -0.03037 -0.03048 2.13847 A18 1.86544 0.00527 0.00000 0.01618 0.01571 1.88115 A19 1.90320 0.00209 0.00000 0.00987 0.00986 1.91306 A20 1.92961 0.00148 0.00000 0.00654 0.00653 1.93613 A21 1.89797 -0.00163 0.00000 -0.00729 -0.00727 1.89070 A22 1.92413 -0.00198 0.00000 -0.01001 -0.01004 1.91409 A23 1.90072 -0.00007 0.00000 0.00055 0.00057 1.90128 A24 1.90779 0.00008 0.00000 0.00029 0.00031 1.90810 A25 2.26205 0.00743 0.00000 0.03489 0.03480 2.29685 A26 1.89716 0.00006 0.00000 0.00012 0.00012 1.89728 A27 1.93107 0.00007 0.00000 0.00036 0.00036 1.93143 A28 1.92410 0.00097 0.00000 0.00471 0.00470 1.92880 A29 1.88946 -0.00015 0.00000 -0.00099 -0.00099 1.88847 A30 1.87274 -0.00049 0.00000 -0.00235 -0.00235 1.87039 A31 1.94738 -0.00049 0.00000 -0.00200 -0.00201 1.94538 A32 2.09259 -0.00760 0.00000 -0.02322 -0.02322 2.06937 A33 2.00741 0.00664 0.00000 0.02027 0.02027 2.02768 A34 2.18319 0.00096 0.00000 0.00294 0.00294 2.18613 A35 2.11016 0.00058 0.00000 0.00273 0.00273 2.11288 A36 2.13968 -0.00126 0.00000 -0.00590 -0.00590 2.13378 A37 2.03335 0.00067 0.00000 0.00317 0.00317 2.03652 A38 1.91704 0.00236 0.00000 0.01123 0.01118 1.92822 A39 1.92804 0.00087 0.00000 0.00360 0.00358 1.93162 A40 1.91898 0.00265 0.00000 0.01280 0.01274 1.93172 A41 1.90556 -0.00186 0.00000 -0.00945 -0.00947 1.89609 A42 1.88855 -0.00225 0.00000 -0.00957 -0.00965 1.87890 A43 1.90514 -0.00190 0.00000 -0.00915 -0.00918 1.89596 A44 1.91878 -0.00143 0.00000 -0.00580 -0.00895 1.90983 A45 1.92269 0.00205 0.00000 0.00997 0.01053 1.93322 A46 1.92676 -0.00094 0.00000 -0.00471 -0.00143 1.92533 A47 1.92086 0.00151 0.00000 0.00727 0.00571 1.92657 A48 1.92667 -0.00091 0.00000 -0.00498 -0.00543 1.92125 A49 1.84706 -0.00019 0.00000 -0.00139 -0.00000 1.84706 A50 3.11310 0.00339 0.00000 0.25885 0.25923 3.37233 A51 3.12952 -0.00133 0.00000 -0.10260 -0.10393 3.02559 D1 1.40987 -0.00032 0.00000 -0.04002 -0.03982 1.37005 D2 -0.63094 -0.00087 0.00000 -0.04857 -0.04804 -0.67898 D3 -2.72688 0.00048 0.00000 -0.02913 -0.02899 -2.75587 D4 -1.51668 0.00235 0.00000 0.03598 0.03627 -1.48041 D5 0.53250 0.00296 0.00000 0.03741 0.03746 0.56997 D6 2.60430 0.00037 0.00000 0.01442 0.01459 2.61890 D7 0.04166 -0.00027 0.00000 0.00193 0.00194 0.04361 D8 -3.09863 -0.00018 0.00000 0.00548 0.00548 -3.09315 D9 -2.09007 -0.00129 0.00000 -0.00551 -0.00557 -2.09563 D10 1.05283 -0.00119 0.00000 -0.00196 -0.00203 1.05080 D11 2.18301 0.00193 0.00000 0.02638 0.02644 2.20945 D12 -0.95728 0.00203 0.00000 0.02993 0.02998 -0.92730 D13 -2.26068 0.00059 0.00000 -0.01944 -0.01939 -2.28007 D14 -0.17143 -0.00191 0.00000 -0.03458 -0.03462 -0.20605 D15 1.92936 -0.00181 0.00000 -0.04432 -0.04427 1.88509 D16 -0.26486 -0.00132 0.00000 -0.02293 -0.02338 -0.28824 D17 2.88915 -0.00047 0.00000 0.00846 0.00858 2.89773 D18 -2.28606 0.00064 0.00000 -0.00511 -0.00534 -2.29140 D19 0.86795 0.00150 0.00000 0.02628 0.02662 0.89457 D20 1.84939 -0.00045 0.00000 -0.00682 -0.00699 1.84240 D21 -1.27978 0.00041 0.00000 0.02456 0.02497 -1.25482 D22 -0.22139 -0.00030 0.00000 -0.00168 -0.00159 -0.22298 D23 1.80513 0.00006 0.00000 0.00099 0.00119 1.80632 D24 -2.33644 0.00109 0.00000 0.00885 0.00895 -2.32749 D25 -2.93444 0.00120 0.00000 -0.00281 -0.00277 -2.93721 D26 1.23060 0.00135 0.00000 -0.00093 -0.00092 1.22968 D27 -0.86403 0.00137 0.00000 -0.00069 -0.00066 -0.86470 D28 1.28769 -0.00173 0.00000 -0.03055 -0.03051 1.25719 D29 -0.83046 -0.00157 0.00000 -0.02868 -0.02865 -0.85911 D30 -2.92509 -0.00155 0.00000 -0.02843 -0.02840 -2.95349 D31 -0.87736 -0.00058 0.00000 -0.02403 -0.02407 -0.90143 D32 -2.99551 -0.00042 0.00000 -0.02215 -0.02222 -3.01773 D33 1.19305 -0.00040 0.00000 -0.02191 -0.02197 1.17108 D34 0.49757 0.00264 0.00000 0.05627 0.05642 0.55399 D35 0.10882 0.00022 0.00000 0.01380 0.01380 0.12262 D36 -3.04632 -0.00060 0.00000 -0.02008 -0.01983 -3.06615 D37 1.37084 -0.00053 0.00000 -0.02355 -0.02335 1.34750 D38 -2.83981 -0.00063 0.00000 -0.02447 -0.02427 -2.86408 D39 -0.67731 -0.00053 0.00000 -0.02347 -0.02327 -0.70058 D40 -1.75774 0.00023 0.00000 0.00892 0.00872 -1.74902 D41 0.31479 0.00014 0.00000 0.00800 0.00780 0.32259 D42 2.47729 0.00024 0.00000 0.00900 0.00880 2.48609 D43 -2.03668 -0.00055 0.00000 -0.05951 -0.05407 -2.09075 D44 2.12003 0.00025 0.00000 0.04233 0.04014 2.16018 D45 0.04814 -0.00006 0.00000 -0.01067 -0.01362 0.03452 D46 -3.14064 0.00021 0.00000 0.00518 0.00515 -3.13548 D47 -0.00041 0.00011 0.00000 0.00305 0.00302 0.00262 D48 -0.00049 0.00011 0.00000 0.00126 0.00128 0.00079 D49 3.13974 0.00000 0.00000 -0.00088 -0.00085 3.13889 D50 1.03548 0.00013 0.00000 0.00008 0.00009 1.03557 D51 3.13853 -0.00010 0.00000 -0.00212 -0.00215 3.13638 D52 -1.04088 -0.00018 0.00000 -0.00292 -0.00297 -1.04385 D53 -2.10473 0.00024 0.00000 0.00386 0.00391 -2.10082 D54 -0.00169 0.00001 0.00000 0.00166 0.00168 -0.00001 D55 2.10209 -0.00007 0.00000 0.00086 0.00086 2.10295 Item Value Threshold Converged? Maximum Force 0.019859 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.830520 0.001800 NO RMS Displacement 0.175783 0.001200 NO Predicted change in Energy=-4.147731D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 17:43:25 2024, MaxMem= 262144000 cpu: 154.5 elap: 155.1 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295537 -0.271409 -0.517263 2 6 0 0.542797 0.569323 0.543135 3 1 0 -0.891672 -0.629314 -1.477312 4 8 0 -0.956469 -1.172833 0.523876 5 8 0 0.413774 -0.843241 0.805862 6 6 0 1.790738 0.766973 -0.363284 7 8 0 -0.636845 0.927495 -0.125767 8 6 0 0.688575 1.370401 1.833837 9 1 0 0.575171 2.432315 1.619786 10 1 0 1.659781 1.190829 2.296267 11 1 0 -0.100003 1.061728 2.519664 12 8 0 2.629923 -0.114353 -0.483292 13 6 0 1.927320 2.094941 -1.016951 14 1 0 2.289128 2.815801 -0.275756 15 1 0 2.650612 2.050610 -1.829493 16 1 0 0.957556 2.450839 -1.365179 17 6 0 -2.789082 -0.097829 -0.564670 18 6 0 -3.432048 -0.426998 -1.680335 19 1 0 -4.504731 -0.313265 -1.760510 20 1 0 -2.918037 -0.816074 -2.550124 21 6 0 -3.432698 0.449824 0.678150 22 1 0 -3.024102 1.433649 0.918235 23 1 0 -4.508660 0.543291 0.544369 24 1 0 -3.242791 -0.204827 1.531323 25 7 0 2.936498 -2.619379 0.274179 26 1 0 3.780695 -2.638461 0.847633 27 1 0 3.091754 -3.161469 -0.576679 28 1 0 2.662957 -1.602418 0.028244 29 1 0 2.144193 -3.003183 0.795547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.282706 0.000000 3 H 1.101316 2.752569 0.000000 4 O 1.418274 2.298538 2.074696 0.000000 5 O 2.235933 1.442571 2.638719 1.437259 0.000000 6 C 3.259914 1.554997 3.222731 3.478080 2.419860 7 O 1.422855 1.402595 2.077321 2.221614 2.259920 8 C 3.487107 1.526070 4.178486 3.300031 2.456107 9 H 3.921307 2.151967 4.595347 4.067435 3.379022 10 H 4.334512 2.169653 4.905377 3.946268 2.812700 11 H 3.525547 2.135959 4.411596 3.116082 2.613426 12 O 3.928748 2.424265 3.695253 3.872593 2.665430 13 C 4.029406 2.584237 3.947177 4.622632 3.774438 14 H 4.736984 2.960898 4.840459 5.204086 4.251522 15 H 4.762963 3.502351 4.455760 5.379587 4.508094 16 H 3.634009 2.711787 3.594378 4.512539 3.982471 17 C 1.504345 3.574037 2.171533 2.387265 3.562623 18 C 2.437544 4.662174 2.556494 3.397544 4.598345 19 H 3.441851 5.618121 3.637896 4.306673 5.573045 20 H 2.657384 4.844063 2.300426 3.663945 4.729095 21 C 2.552772 3.979581 3.502480 2.964544 4.060009 22 H 2.820605 3.689245 3.813360 3.350279 4.125027 23 H 3.480654 5.051524 4.306366 3.945067 5.120664 24 H 2.827177 3.988296 3.841853 2.679413 3.782107 25 N 4.904025 3.996243 4.656497 4.160533 3.130733 26 H 5.764894 4.567995 5.592231 4.969266 3.815851 27 H 5.253980 4.655102 4.805271 4.642629 3.802259 28 H 4.211750 3.078417 3.981083 3.678375 2.497972 29 H 4.584517 3.923134 4.474105 3.610830 2.767635 6 7 8 9 10 6 C 0.000000 7 O 2.444451 0.000000 8 C 2.531053 2.406855 0.000000 9 H 2.860687 2.603924 1.089192 0.000000 10 H 2.696296 3.348146 1.090563 1.781935 0.000000 11 H 3.460226 2.702688 1.089721 1.773174 1.778598 12 O 1.222853 3.447470 3.367851 3.889789 3.220346 13 C 1.486417 2.955009 3.191620 2.982366 3.444765 14 H 2.110391 3.485616 3.016842 2.584142 3.106753 15 H 2.129995 3.869295 4.210969 4.043597 4.329303 16 H 2.129176 2.529591 3.387241 3.009414 3.935344 17 C 4.665103 2.424056 4.472431 4.742539 5.444077 18 C 5.517036 3.473398 5.706101 5.926574 6.660139 19 H 6.538508 4.378632 6.536398 6.691040 7.531331 20 H 5.427786 3.757842 6.083374 6.335825 6.962153 21 C 5.335677 2.948091 4.378123 4.569460 5.394509 22 H 5.026871 2.654266 3.824435 3.800563 4.888424 23 H 6.368381 3.948119 5.418310 5.529039 6.445006 24 H 5.465377 3.289233 4.245998 4.641033 5.154436 25 N 3.631322 5.050649 4.837772 5.736386 4.498503 26 H 4.125921 5.760053 5.157982 6.048501 4.610887 27 H 4.143770 5.552063 5.667778 6.515217 5.408037 28 H 2.555009 4.160874 3.999501 4.813618 3.735307 29 H 3.960037 4.902369 4.724945 5.717152 4.480686 11 12 13 14 15 11 H 0.000000 12 O 4.225330 0.000000 13 C 4.205378 2.378955 0.000000 14 H 4.074198 2.957198 1.095406 0.000000 15 H 5.240127 2.549461 1.088734 1.769262 0.000000 16 H 4.259115 3.186651 1.090123 1.758728 1.800614 17 C 4.253097 5.419641 5.220847 5.861820 5.983798 18 C 5.564065 6.186934 5.960124 6.724615 6.569592 19 H 6.293817 7.250803 6.908228 7.625751 7.536021 20 H 6.096737 5.961884 5.856800 6.743725 6.304525 21 C 3.856482 6.198598 5.857436 6.264749 6.771813 22 H 3.354588 6.027321 5.357129 5.618396 6.335064 23 H 4.858685 7.242096 6.801997 7.214349 7.691710 24 H 3.529604 6.209318 6.205858 6.556818 7.149425 25 N 5.273812 2.634939 4.991019 5.501154 5.129908 26 H 5.616663 3.076809 5.414496 5.765045 5.516472 27 H 6.132703 3.083329 5.401813 6.038420 5.378653 28 H 4.575893 1.573879 3.912040 4.444415 4.098286 29 H 4.953029 3.196357 5.415076 5.918553 5.717352 16 17 18 19 20 16 H 0.000000 17 C 4.601501 0.000000 18 C 5.258316 1.329085 0.000000 19 H 6.134585 2.102355 1.081671 0.000000 20 H 5.205480 2.115309 1.082645 1.842256 0.000000 21 C 5.239616 1.502920 2.516201 2.771033 3.505585 22 H 4.701303 2.144684 3.221955 3.524152 4.135458 23 H 6.096279 2.144283 2.655157 2.458896 3.735484 24 H 5.751973 2.147204 3.224891 3.527097 4.139721 25 N 5.684260 6.312222 7.013204 8.051708 6.745678 26 H 6.226365 7.184106 7.956434 8.992065 7.729091 27 H 6.055950 6.631008 7.159286 8.198799 6.746328 28 H 4.612907 5.686833 6.438163 7.499154 6.197888 29 H 5.985248 5.884596 6.622777 7.614281 6.450048 21 22 23 24 25 21 C 0.000000 22 H 1.092017 0.000000 23 H 1.088268 1.770995 0.000000 24 H 1.092033 1.763039 1.770927 0.000000 25 N 7.081656 7.236753 8.093568 6.752339 0.000000 26 H 7.848520 7.930468 8.884194 7.464540 1.020726 27 H 7.562044 7.794458 8.529260 7.301497 1.020747 28 H 6.464602 6.507875 7.503502 6.252229 1.081443 29 H 6.560392 6.812621 7.543276 6.114880 1.023170 26 27 28 29 26 H 0.000000 27 H 1.666385 0.000000 28 H 1.730353 1.726394 0.000000 29 H 1.677461 1.675091 1.679289 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.12D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274670 0.377139 -0.446734 2 6 0 -0.563360 -0.609985 0.479537 3 1 0 0.916331 0.699054 -1.437118 4 8 0 0.785581 1.249402 0.558974 5 8 0 -0.570446 0.808841 0.740099 6 6 0 -1.719145 -0.910991 -0.516241 7 8 0 0.688632 -0.871165 -0.096287 8 6 0 -0.739912 -1.418173 1.761938 9 1 0 -0.524245 -2.467539 1.565321 10 1 0 -1.754605 -1.318213 2.148891 11 1 0 -0.033111 -1.044622 2.502467 12 8 0 -2.616171 -0.101778 -0.705688 13 6 0 -1.697051 -2.246781 -1.167863 14 1 0 -2.053475 -2.993685 -0.450221 15 1 0 -2.358299 -2.263371 -2.032627 16 1 0 -0.677969 -2.522398 -1.439663 17 6 0 2.776723 0.326751 -0.380761 18 6 0 3.472794 0.705757 -1.447675 19 1 0 4.554167 0.680389 -1.446374 20 1 0 2.995646 1.049842 -2.356551 21 6 0 3.367551 -0.164106 0.911039 22 1 0 3.023871 -1.177767 1.127553 23 1 0 4.454561 -0.169098 0.858973 24 1 0 3.061036 0.474158 1.742426 25 7 0 -3.182756 2.370861 0.007011 26 1 0 -4.066463 2.321492 0.515446 27 1 0 -3.317313 2.896943 -0.857314 28 1 0 -2.809220 1.379397 -0.209755 29 1 0 -2.466012 2.819321 0.583238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1263048 0.4911262 0.4340409 Leave Link 202 at Fri Aug 2 17:43:26 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 901.0084387701 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0442185742 Hartrees. Nuclear repulsion after empirical dispersion term = 900.9642201959 Hartrees. Leave Link 301 at Fri Aug 2 17:43:27 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.63D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 17:43:39 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 17:43:40 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999259 -0.027305 -0.005010 -0.026663 Ang= -4.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.139476004085 Leave Link 401 at Fri Aug 2 17:43:59 2024, MaxMem= 262144000 cpu: 18.7 elap: 18.8 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -669.999375474431 DIIS: error= 9.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -669.999375474431 IErMin= 1 ErrMin= 9.66D-03 ErrMax= 9.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-02 BMatP= 2.90D-02 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.398 Goal= None Shift= 0.000 GapD= 0.398 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.41D-03 MaxDP=2.51D-01 OVMax= 5.68D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-03 CP: 1.01D+00 E= -670.038350828451 Delta-E= -0.038975354021 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.038350828451 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-04 BMatP= 2.90D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 Coeff-Com: -0.133D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.131D-01 0.101D+01 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=6.05D-04 MaxDP=7.02D-02 DE=-3.90D-02 OVMax= 1.14D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.90D-04 CP: 1.01D+00 9.63D-01 E= -670.037228159086 Delta-E= 0.001122669365 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.038350828451 IErMin= 2 ErrMin= 1.41D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 8.11D-04 IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01 Coeff-Com: -0.332D-01 0.684D+00 0.349D+00 Coeff-En: 0.000D+00 0.705D+00 0.295D+00 Coeff: -0.590D-02 0.701D+00 0.305D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.85D-04 MaxDP=4.08D-02 DE= 1.12D-03 OVMax= 7.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 9.84D-01 4.90D-01 E= -670.039109306973 Delta-E= -0.001881147886 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.039109306973 IErMin= 4 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 8.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.115D-01 0.172D+00 0.574D-01 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D-01 0.171D+00 0.573D-01 0.783D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=3.10D-03 DE=-1.88D-03 OVMax= 1.16D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 1.00D+00 9.90D-01 4.65D-01 9.12D-01 E= -670.039118642569 Delta-E= -0.000009335597 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.039118642569 IErMin= 5 ErrMin= 7.80D-05 ErrMax= 7.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.341D-01-0.156D-03 0.436D+00 0.533D+00 Coeff: -0.345D-02 0.341D-01-0.156D-03 0.436D+00 0.533D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=6.05D-04 DE=-9.34D-06 OVMax= 8.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 9.90D-01 4.61D-01 9.40D-01 8.09D-01 E= -670.039123413994 Delta-E= -0.000004771425 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.039123413994 IErMin= 6 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03-0.556D-02-0.805D-02 0.126D+00 0.279D+00 0.608D+00 Coeff: -0.289D-03-0.556D-02-0.805D-02 0.126D+00 0.279D+00 0.608D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=3.76D-04 DE=-4.77D-06 OVMax= 3.78D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 9.90D-01 4.63D-01 9.59D-01 7.88D-01 CP: 7.05D-01 E= -670.039123866904 Delta-E= -0.000000452910 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.039123866904 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.678D-02-0.503D-02 0.395D-01 0.122D+00 0.362D+00 Coeff-Com: 0.489D+00 Coeff: 0.139D-03-0.678D-02-0.503D-02 0.395D-01 0.122D+00 0.362D+00 Coeff: 0.489D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.98D-04 DE=-4.53D-07 OVMax= 1.22D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 9.90D-01 4.63D-01 9.59D-01 8.02D-01 CP: 7.37D-01 7.43D-01 E= -670.039123945859 Delta-E= -0.000000078955 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.039123945859 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-09 BMatP= 9.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.296D-02-0.183D-02 0.100D-01 0.383D-01 0.132D+00 Coeff-Com: 0.250D+00 0.575D+00 Coeff: 0.902D-04-0.296D-02-0.183D-02 0.100D-01 0.383D-01 0.132D+00 Coeff: 0.250D+00 0.575D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=4.57D-05 DE=-7.90D-08 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 9.90D-01 4.63D-01 9.58D-01 8.07D-01 CP: 7.49D-01 7.01D-01 7.53D-01 E= -670.039123949223 Delta-E= -0.000000003364 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.039123949223 IErMin= 9 ErrMin= 9.38D-07 ErrMax= 9.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-10 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04-0.651D-03-0.290D-03 0.207D-03 0.385D-02 0.203D-01 Coeff-Com: 0.659D-01 0.298D+00 0.613D+00 Coeff: 0.280D-04-0.651D-03-0.290D-03 0.207D-03 0.385D-02 0.203D-01 Coeff: 0.659D-01 0.298D+00 0.613D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.06D-05 DE=-3.36D-09 OVMax= 5.84D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.47D-07 CP: 1.00D+00 9.90D-01 4.63D-01 9.58D-01 8.08D-01 CP: 7.49D-01 7.06D-01 7.77D-01 9.48D-01 E= -670.039123949611 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.039123949611 IErMin=10 ErrMin= 4.97D-07 ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 5.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-05-0.253D-04 0.478D-04-0.111D-02-0.249D-02-0.447D-02 Coeff-Com: 0.804D-02 0.104D+00 0.373D+00 0.523D+00 Coeff: 0.604D-05-0.253D-04 0.478D-04-0.111D-02-0.249D-02-0.447D-02 Coeff: 0.804D-02 0.104D+00 0.373D+00 0.523D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.55D-06 DE=-3.88D-10 OVMax= 2.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.70D-08 CP: 1.00D+00 9.90D-01 4.63D-01 9.58D-01 8.08D-01 CP: 7.51D-01 7.17D-01 8.01D-01 9.28D-01 6.75D-01 E= -670.039123949698 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.039123949698 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-07 0.736D-04 0.672D-04-0.693D-03-0.203D-02-0.545D-02 Coeff-Com: -0.425D-02 0.237D-01 0.144D+00 0.321D+00 0.524D+00 Coeff: -0.895D-07 0.736D-04 0.672D-04-0.693D-03-0.203D-02-0.545D-02 Coeff: -0.425D-02 0.237D-01 0.144D+00 0.321D+00 0.524D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.16D-06 DE=-8.69D-11 OVMax= 1.31D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.04D-08 CP: 1.00D+00 9.90D-01 4.63D-01 9.58D-01 8.07D-01 CP: 7.51D-01 7.18D-01 8.03D-01 9.38D-01 7.00D-01 CP: 7.33D-01 E= -670.039123949723 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.039123949723 IErMin=12 ErrMin= 4.92D-08 ErrMax= 4.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-06 0.404D-04 0.263D-04-0.186D-03-0.643D-03-0.203D-02 Coeff-Com: -0.339D-02-0.260D-02 0.192D-01 0.816D-01 0.251D+00 0.657D+00 Coeff: -0.903D-06 0.404D-04 0.263D-04-0.186D-03-0.643D-03-0.203D-02 Coeff: -0.339D-02-0.260D-02 0.192D-01 0.816D-01 0.251D+00 0.657D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.66D-06 DE=-2.46D-11 OVMax= 3.73D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.47D-09 CP: 1.00D+00 9.90D-01 4.63D-01 9.58D-01 8.07D-01 CP: 7.51D-01 7.17D-01 8.04D-01 9.44D-01 7.15D-01 CP: 7.81D-01 8.33D-01 E= -670.039123949718 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 8.71D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -670.039123949723 IErMin=13 ErrMin= 8.71D-09 ErrMax= 8.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-06 0.100D-04 0.484D-05-0.177D-04-0.940D-04-0.384D-03 Coeff-Com: -0.115D-02-0.334D-02-0.398D-02 0.955D-02 0.740D-01 0.304D+00 Coeff-Com: 0.622D+00 Coeff: -0.327D-06 0.100D-04 0.484D-05-0.177D-04-0.940D-04-0.384D-03 Coeff: -0.115D-02-0.334D-02-0.398D-02 0.955D-02 0.740D-01 0.304D+00 Coeff: 0.622D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.71D-07 DE= 4.32D-12 OVMax= 9.78D-08 SCF Done: E(RB3LYP) = -670.039123950 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0038 KE= 6.675085638890D+02 PE=-3.355082999113D+03 EE= 1.116571091078D+03 Leave Link 502 at Fri Aug 2 17:50:18 2024, MaxMem= 262144000 cpu: 376.7 elap: 378.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 17:50:22 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 17:50:22 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 17:51:43 2024, MaxMem= 262144000 cpu: 80.0 elap: 80.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-3.57874209D+00 1.74598129D+00-2.31140496D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003635126 -0.001466572 -0.009486737 2 6 -0.000411349 0.001678392 0.003862951 3 1 0.000319505 0.000696624 0.002789091 4 8 -0.007089768 -0.003513097 0.004150402 5 8 0.015350063 -0.005095180 -0.000896096 6 6 -0.004367960 0.000845947 0.002235813 7 8 0.000697037 0.005377936 -0.000605355 8 6 -0.001848838 -0.002011165 -0.003360540 9 1 0.000806386 0.001197183 0.000426749 10 1 0.000753970 0.000115836 0.000660690 11 1 -0.000544424 -0.000226336 -0.000177304 12 8 -0.000983584 -0.000951296 -0.000326907 13 6 0.001003931 0.001809181 -0.002529751 14 1 -0.000096878 0.000319265 0.000907990 15 1 0.000092082 -0.000479331 0.000009833 16 1 -0.000236855 0.000451974 -0.000299230 17 6 0.004382042 0.001618642 0.004774391 18 6 -0.001106710 -0.000538730 -0.001680171 19 1 -0.001267668 -0.000026151 -0.000113008 20 1 0.001002645 -0.000324266 -0.000638893 21 6 0.000122153 -0.000480711 -0.001531925 22 1 0.000002854 0.000487702 0.000440795 23 1 -0.000927560 0.000067554 -0.000076006 24 1 -0.000087140 -0.000038584 0.000674235 25 7 -0.008826041 0.004521172 0.001471952 26 1 -0.000454277 0.000318316 0.000373943 27 1 -0.000515829 -0.000087267 0.000005943 28 1 0.006136029 -0.001483457 -0.001335465 29 1 0.001731311 -0.002783581 0.000272611 ------------------------------------------------------------------- Cartesian Forces: Max 0.015350063 RMS 0.002984956 Leave Link 716 at Fri Aug 2 17:51:43 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016102930 RMS 0.002822022 Search for a local minimum. Step number 2 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28220D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.81D-04 DEPred=-4.15D-03 R= 1.64D-01 Trust test= 1.64D-01 RLast= 3.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00360 0.00517 Eigenvalues --- 0.00655 0.00859 0.01083 0.01260 0.01403 Eigenvalues --- 0.01501 0.01998 0.03117 0.03118 0.04083 Eigenvalues --- 0.05634 0.05912 0.05934 0.06316 0.07206 Eigenvalues --- 0.07333 0.07397 0.07402 0.07820 0.08368 Eigenvalues --- 0.09684 0.10013 0.10180 0.10405 0.10590 Eigenvalues --- 0.14290 0.15319 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16361 0.18334 0.20005 0.21425 0.21849 Eigenvalues --- 0.24993 0.25000 0.27376 0.29002 0.30107 Eigenvalues --- 0.31609 0.32829 0.33677 0.34704 0.34912 Eigenvalues --- 0.34916 0.34980 0.35043 0.35103 0.35125 Eigenvalues --- 0.35208 0.35336 0.35421 0.36016 0.36436 Eigenvalues --- 0.36527 0.37719 0.40169 0.41249 0.42412 Eigenvalues --- 0.43478 0.44058 0.44095 0.44426 0.60803 Eigenvalues --- 0.96116 RFO step: Lambda=-9.65284659D-03 EMin= 2.27001531D-03 Quartic linear search produced a step of -0.47460. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.10123848 RMS(Int)= 0.01697733 Iteration 2 RMS(Cart)= 0.07560278 RMS(Int)= 0.00401607 Iteration 3 RMS(Cart)= 0.00574617 RMS(Int)= 0.00148345 Iteration 4 RMS(Cart)= 0.00002608 RMS(Int)= 0.00148339 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00148339 ITry= 1 IFail=0 DXMaxC= 8.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08119 -0.00254 0.00556 -0.01641 -0.01085 2.07034 R2 2.68015 0.00518 -0.00877 0.02692 0.01817 2.69832 R3 2.68881 0.00352 -0.00823 0.02353 0.01532 2.70413 R4 2.84280 -0.00208 0.00397 -0.01202 -0.00805 2.83475 R5 2.72606 0.00415 -0.00797 0.02279 0.01480 2.74087 R6 2.93852 -0.00538 -0.00851 0.01556 0.00703 2.94554 R7 2.65052 0.00097 -0.00311 0.00785 0.00472 2.65524 R8 2.88385 -0.00264 0.00344 -0.01138 -0.00794 2.87592 R9 2.71603 0.00749 -0.01707 0.04928 0.03225 2.74828 R10 2.31086 -0.00169 -0.00351 0.00855 0.00502 2.31588 R11 2.80892 0.00279 -0.00927 0.02592 0.01665 2.82557 R12 2.05827 0.00100 -0.00351 0.00977 0.00626 2.06453 R13 2.06087 0.00093 -0.00377 0.01035 0.00659 2.06745 R14 2.05927 0.00035 -0.00204 0.00547 0.00343 2.06270 R15 2.97420 -0.00022 -0.01111 0.02513 0.01397 2.98817 R16 2.07002 0.00079 -0.00383 0.01039 0.00656 2.07658 R17 2.05741 0.00007 -0.00129 0.00334 0.00205 2.05946 R18 2.06003 0.00045 -0.00140 0.00393 0.00254 2.06257 R19 2.51161 0.00293 -0.00611 0.01721 0.01109 2.52270 R20 2.84011 -0.00002 -0.00890 0.02250 0.01360 2.85370 R21 2.04406 0.00126 -0.00583 0.01586 0.01003 2.05409 R22 2.04590 0.00111 -0.00574 0.01550 0.00976 2.05566 R23 2.06361 0.00054 -0.00261 0.00708 0.00447 2.06808 R24 2.05653 0.00093 -0.00325 0.00904 0.00579 2.06232 R25 2.06364 0.00053 -0.00259 0.00703 0.00444 2.06808 R26 1.92889 -0.00017 0.00074 -0.00200 -0.00126 1.92763 R27 1.92893 -0.00004 0.00102 -0.00264 -0.00161 1.92732 R28 2.04363 -0.00341 0.00468 -0.01482 -0.01006 2.03357 R29 1.93351 -0.00016 0.00290 -0.00752 -0.00462 1.92889 A1 1.92379 -0.00093 -0.00222 0.00327 0.00101 1.92480 A2 1.92188 -0.00006 -0.00705 0.01490 0.00790 1.92978 A3 1.95423 0.00094 -0.00485 0.01199 0.00715 1.96138 A4 1.79557 0.00086 0.00988 -0.01934 -0.00938 1.78619 A5 1.91115 0.00016 0.00365 -0.00848 -0.00482 1.90634 A6 1.95095 -0.00100 0.00161 -0.00498 -0.00342 1.94753 A7 1.87801 -0.00526 -0.00767 0.00409 -0.00359 1.87442 A8 1.83556 0.00337 0.00830 -0.01285 -0.00458 1.83099 A9 1.94821 0.00029 0.00028 -0.00022 0.00015 1.94836 A10 1.94391 -0.00097 0.00586 -0.01461 -0.00888 1.93503 A11 1.92796 0.00382 -0.00573 0.01715 0.01151 1.93947 A12 1.92799 -0.00142 -0.00060 0.00472 0.00414 1.93213 A13 1.79897 -0.00087 0.00882 -0.01937 -0.01038 1.78859 A14 1.84844 -0.00292 0.00025 -0.00433 -0.00390 1.84454 A15 2.11337 -0.01497 -0.00868 0.00384 -0.00477 2.10859 A16 2.03045 0.00920 -0.00540 0.02474 0.01941 2.04986 A17 2.13847 0.00580 0.01447 -0.02892 -0.01439 2.12408 A18 1.88115 -0.00114 -0.00746 0.01569 0.00836 1.88952 A19 1.91306 0.00115 -0.00468 0.01359 0.00891 1.92197 A20 1.93613 0.00041 -0.00310 0.00823 0.00513 1.94126 A21 1.89070 -0.00085 0.00345 -0.01000 -0.00654 1.88416 A22 1.91409 -0.00086 0.00476 -0.01308 -0.00833 1.90576 A23 1.90128 0.00002 -0.00027 0.00080 0.00054 1.90182 A24 1.90810 0.00014 -0.00015 0.00041 0.00027 1.90836 A25 2.29685 -0.01610 -0.01652 0.01047 -0.00606 2.29079 A26 1.89728 -0.00058 -0.00006 -0.00097 -0.00103 1.89626 A27 1.93143 -0.00069 -0.00017 -0.00084 -0.00101 1.93042 A28 1.92880 0.00076 -0.00223 0.00684 0.00460 1.93341 A29 1.88847 0.00057 0.00047 -0.00013 0.00034 1.88881 A30 1.87039 -0.00009 0.00112 -0.00292 -0.00180 1.86858 A31 1.94538 0.00004 0.00095 -0.00218 -0.00123 1.94415 A32 2.06937 -0.00216 0.01102 -0.03013 -0.01911 2.05025 A33 2.02768 0.00288 -0.00962 0.02750 0.01788 2.04557 A34 2.18613 -0.00072 -0.00139 0.00262 0.00123 2.18736 A35 2.11288 0.00047 -0.00129 0.00401 0.00272 2.11560 A36 2.13378 -0.00079 0.00280 -0.00826 -0.00546 2.12832 A37 2.03652 0.00032 -0.00150 0.00424 0.00274 2.03926 A38 1.92822 0.00046 -0.00531 0.01368 0.00838 1.93660 A39 1.93162 -0.00016 -0.00170 0.00382 0.00212 1.93374 A40 1.93172 0.00052 -0.00605 0.01557 0.00952 1.94124 A41 1.89609 -0.00019 0.00449 -0.01125 -0.00675 1.88934 A42 1.87890 -0.00043 0.00458 -0.01204 -0.00747 1.87143 A43 1.89596 -0.00023 0.00436 -0.01106 -0.00670 1.88926 A44 1.90983 -0.00052 0.00425 -0.01173 -0.01349 1.89634 A45 1.93322 -0.00146 -0.00500 0.00890 0.00336 1.93658 A46 1.92533 -0.00148 0.00068 -0.00492 0.00289 1.92822 A47 1.92657 -0.00067 -0.00271 0.00566 -0.00080 1.92577 A48 1.92125 -0.00092 0.00258 -0.00700 -0.00470 1.91654 A49 1.84706 0.00517 0.00000 0.00972 0.01338 1.86044 A50 3.37233 -0.00918 -0.12303 -0.25660 -0.37711 2.99522 A51 3.02559 0.00307 0.04932 0.08936 0.13595 3.16153 D1 1.37005 -0.00118 0.01890 -0.03462 -0.01577 1.35428 D2 -0.67898 -0.00114 0.02280 -0.04300 -0.02035 -0.69933 D3 -2.75587 -0.00051 0.01376 -0.02308 -0.00936 -2.76523 D4 -1.48041 0.00038 -0.01721 0.03246 0.01519 -1.46522 D5 0.56997 -0.00027 -0.01778 0.03263 0.01486 0.58483 D6 2.61890 -0.00007 -0.00693 0.00938 0.00243 2.62133 D7 0.04361 0.00002 -0.00092 -0.00250 -0.00343 0.04017 D8 -3.09315 -0.00002 -0.00260 -0.00104 -0.00364 -3.09679 D9 -2.09563 0.00046 0.00264 -0.00882 -0.00616 -2.10179 D10 1.05080 0.00042 0.00096 -0.00735 -0.00637 1.04443 D11 2.20945 -0.00011 -0.01255 0.02240 0.00984 2.21929 D12 -0.92730 -0.00015 -0.01423 0.02386 0.00963 -0.91767 D13 -2.28007 0.00007 0.00920 -0.01404 -0.00483 -2.28490 D14 -0.20605 -0.00188 0.01643 -0.03552 -0.01907 -0.22512 D15 1.88509 -0.00137 0.02101 -0.03782 -0.01681 1.86827 D16 -0.28824 0.00165 0.01109 0.00677 0.01810 -0.27014 D17 2.89773 0.00088 -0.00407 0.01606 0.01189 2.90962 D18 -2.29140 0.00117 0.00253 0.02755 0.03022 -2.26117 D19 0.89457 0.00040 -0.01263 0.03683 0.02401 0.91858 D20 1.84240 0.00096 0.00332 0.01955 0.02299 1.86539 D21 -1.25482 0.00019 -0.01185 0.02883 0.01678 -1.23803 D22 -0.22298 0.00159 0.00076 0.00241 0.00316 -0.21982 D23 1.80632 -0.00320 -0.00056 -0.00733 -0.00795 1.79837 D24 -2.32749 0.00001 -0.00425 0.00777 0.00350 -2.32399 D25 -2.93721 -0.00274 0.00131 0.00222 0.00353 -2.93367 D26 1.22968 -0.00269 0.00044 0.00424 0.00467 1.23435 D27 -0.86470 -0.00257 0.00032 0.00510 0.00541 -0.85928 D28 1.25719 0.00115 0.01448 -0.01426 0.00022 1.25741 D29 -0.85911 0.00120 0.01360 -0.01224 0.00135 -0.85776 D30 -2.95349 0.00132 0.01348 -0.01138 0.00209 -2.95139 D31 -0.90143 0.00072 0.01143 -0.01087 0.00056 -0.90087 D32 -3.01773 0.00077 0.01055 -0.00885 0.00170 -3.01603 D33 1.17108 0.00089 0.01043 -0.00799 0.00244 1.17352 D34 0.55399 0.00107 -0.02678 0.05352 0.02669 0.58067 D35 0.12262 0.00014 -0.00655 0.00484 -0.00175 0.12087 D36 -3.06615 0.00100 0.00941 -0.00358 0.00562 -3.06053 D37 1.34750 -0.00000 0.01108 -0.00929 0.00170 1.34920 D38 -2.86408 -0.00007 0.01152 -0.01054 0.00089 -2.86318 D39 -0.70058 0.00003 0.01104 -0.00910 0.00185 -0.69872 D40 -1.74902 -0.00021 -0.00414 -0.00080 -0.00485 -1.75387 D41 0.32259 -0.00028 -0.00370 -0.00204 -0.00566 0.31693 D42 2.48609 -0.00018 -0.00418 -0.00060 -0.00469 2.48140 D43 -2.09075 0.00023 0.02566 0.02622 0.06229 -2.02846 D44 2.16018 -0.00060 -0.01905 -0.04300 -0.06659 2.09358 D45 0.03452 0.00033 0.00646 0.01772 0.01794 0.05246 D46 -3.13548 -0.00015 -0.00245 0.00257 0.00014 -3.13535 D47 0.00262 -0.00006 -0.00143 0.00143 0.00001 0.00262 D48 0.00079 -0.00010 -0.00061 0.00103 0.00041 0.00120 D49 3.13889 -0.00001 0.00040 -0.00011 0.00028 3.13917 D50 1.03557 0.00008 -0.00004 0.00155 0.00153 1.03709 D51 3.13638 0.00003 0.00102 -0.00106 -0.00003 3.13635 D52 -1.04385 -0.00002 0.00141 -0.00216 -0.00074 -1.04459 D53 -2.10082 0.00004 -0.00186 0.00322 0.00135 -2.09947 D54 -0.00001 -0.00001 -0.00080 0.00061 -0.00020 -0.00021 D55 2.10295 -0.00006 -0.00041 -0.00049 -0.00091 2.10204 Item Value Threshold Converged? Maximum Force 0.016103 0.000450 NO RMS Force 0.002822 0.000300 NO Maximum Displacement 0.824346 0.001800 NO RMS Displacement 0.171952 0.001200 NO Predicted change in Energy=-3.913587D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 17:54:15 2024, MaxMem= 262144000 cpu: 151.4 elap: 151.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217241 -0.308574 -0.515967 2 6 0 0.614070 0.589509 0.543165 3 1 0 -0.809472 -0.653226 -1.472641 4 8 0 -0.847586 -1.205660 0.531630 5 8 0 0.536348 -0.838270 0.786221 6 6 0 1.837866 0.837477 -0.389802 7 8 0 -0.587248 0.910754 -0.110993 8 6 0 0.746175 1.373194 1.841038 9 1 0 0.591204 2.438404 1.654296 10 1 0 1.731495 1.226992 2.293490 11 1 0 -0.023626 1.017863 2.528494 12 8 0 2.688888 -0.029194 -0.552653 13 6 0 1.954016 2.183100 -1.031294 14 1 0 2.326501 2.897581 -0.284094 15 1 0 2.663387 2.153869 -1.858120 16 1 0 0.976374 2.541933 -1.358021 17 6 0 -2.710965 -0.174137 -0.547028 18 6 0 -3.337382 -0.523034 -1.673073 19 1 0 -4.417688 -0.444616 -1.764237 20 1 0 -2.796904 -0.894390 -2.541005 21 6 0 -3.382808 0.351758 0.698969 22 1 0 -3.013484 1.350649 0.950945 23 1 0 -4.463635 0.411876 0.560394 24 1 0 -3.183083 -0.294218 1.559490 25 7 0 2.631927 -2.548343 0.269147 26 1 0 3.356058 -2.790599 0.945506 27 1 0 2.688948 -3.196698 -0.516071 28 1 0 2.748694 -1.534894 -0.073377 29 1 0 1.707968 -2.606138 0.699081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.298263 0.000000 3 H 1.095575 2.763030 0.000000 4 O 1.427889 2.314995 2.079360 0.000000 5 O 2.247520 1.450403 2.635893 1.454326 0.000000 6 C 3.265430 1.558715 3.225390 3.497871 2.425925 7 O 1.430964 1.405093 2.085546 2.227095 2.264188 8 C 3.498403 1.521871 4.184123 3.302289 2.459114 9 H 3.940356 2.157209 4.614955 4.075500 3.390156 10 H 4.352707 2.172248 4.916856 3.958990 2.822329 11 H 3.528866 2.128774 4.406720 3.100070 2.606591 12 O 3.916280 2.426619 3.670739 3.881545 2.660943 13 C 4.065818 2.610347 3.984520 4.666412 3.800240 14 H 4.784486 2.990649 4.884179 5.251364 4.278646 15 H 4.787930 3.523222 4.482089 5.415189 4.524348 16 H 3.694102 2.749133 3.662161 4.576250 4.027055 17 C 1.500083 3.581554 2.168400 2.387410 3.572628 18 C 2.424848 4.665130 2.539184 3.394964 4.599270 19 H 3.437956 5.631349 3.625984 4.312287 5.585899 20 H 2.634254 4.832059 2.269239 3.652098 4.710005 21 C 2.569394 4.006973 3.513963 2.980085 4.096775 22 H 2.851550 3.728909 3.840175 3.376634 4.173704 23 H 3.495236 5.080840 4.315157 3.961447 5.158846 24 H 2.858717 4.028927 3.867393 2.709570 3.837721 25 N 4.522063 3.740714 4.297501 3.738810 2.753754 26 H 5.404758 4.370985 5.269482 4.511534 3.433325 27 H 4.857939 4.445499 4.429810 4.191536 3.448453 28 H 4.174732 3.074057 3.923751 3.661646 2.473594 29 H 3.913053 3.381284 3.855872 2.918943 2.122650 6 7 8 9 10 6 C 0.000000 7 O 2.442188 0.000000 8 C 2.540754 2.408796 0.000000 9 H 2.880186 2.615093 1.092502 0.000000 10 H 2.713502 3.355311 1.094049 1.782232 0.000000 11 H 3.466143 2.701118 1.091535 1.777689 1.783090 12 O 1.225511 3.436806 3.386825 3.919176 3.255017 13 C 1.495227 2.987280 3.219491 3.022389 3.466677 14 H 2.119898 3.530918 3.055712 2.641866 3.128712 15 H 2.137833 3.894151 4.238977 4.088027 4.354697 16 H 2.141211 2.580840 3.413637 3.038606 3.953835 17 C 4.662612 2.424312 4.477601 4.751371 5.455928 18 C 5.502815 3.472619 5.711401 5.939301 6.670062 19 H 6.531829 4.386628 6.554992 6.714698 7.554592 20 H 5.395195 3.747810 6.074344 6.339349 6.955501 21 C 5.355071 2.963726 4.404107 4.589065 5.428133 22 H 5.059303 2.684742 3.863652 3.830364 4.932803 23 H 6.386934 3.965604 5.450349 5.554713 6.484418 24 H 5.503672 3.313733 4.277686 4.660628 5.196721 25 N 3.539565 4.740564 4.626592 5.563347 4.377430 26 H 4.153419 5.510523 4.995062 5.957288 4.538425 27 H 4.124906 5.269602 5.496748 6.392605 5.327230 28 H 2.560835 4.136559 4.016471 4.840115 3.776872 29 H 3.614004 4.277005 4.250200 5.254237 4.151575 11 12 13 14 15 11 H 0.000000 12 O 4.236452 0.000000 13 C 4.235674 2.379785 0.000000 14 H 4.119113 2.961328 1.098880 0.000000 15 H 5.268105 2.543748 1.089817 1.773177 0.000000 16 H 4.292760 3.192494 1.091466 1.761434 1.801862 17 C 4.254585 5.401801 5.249107 5.905985 6.001852 18 C 5.568529 6.149403 5.977787 6.760876 6.573377 19 H 6.314599 7.221076 6.931140 7.671062 7.543378 20 H 6.086675 5.898816 5.858448 6.761803 6.290707 21 C 3.882649 6.211053 5.901637 6.328020 6.807553 22 H 3.396861 6.056552 5.412791 5.695065 6.384580 23 H 4.894316 7.252035 6.845214 7.279962 7.725166 24 H 3.555657 6.245913 6.264108 6.628869 7.200999 25 N 4.987427 2.650417 4.953509 5.482467 5.161109 26 H 5.332213 3.211690 5.532733 5.909932 5.726070 27 H 5.864295 3.167715 5.454154 6.109453 5.516368 28 H 4.579525 1.581270 3.920790 4.457520 4.098726 29 H 4.413451 3.028149 5.098190 5.624958 5.487237 16 17 18 19 20 16 H 0.000000 17 C 4.650936 0.000000 18 C 5.301110 1.334955 0.000000 19 H 6.179028 2.113683 1.086977 0.000000 20 H 5.238835 2.121813 1.087809 1.852729 0.000000 21 C 5.294387 1.510115 2.528617 2.787933 3.520454 22 H 4.761243 2.158799 3.240535 3.544993 4.157020 23 H 6.149077 2.154448 2.670369 2.477821 3.755395 24 H 5.818651 2.162113 3.244322 3.548806 4.162139 25 N 5.594590 5.903345 6.595964 7.632652 6.332828 26 H 6.277343 6.773648 7.536641 8.560225 7.321906 27 H 6.047617 6.188367 6.693563 7.722444 6.284548 28 H 4.627304 5.646581 6.373634 7.443436 6.103531 29 H 5.591917 5.195612 5.951638 6.947213 5.807074 21 22 23 24 25 21 C 0.000000 22 H 1.094383 0.000000 23 H 1.091332 1.771091 0.000000 24 H 1.094382 1.762010 1.771038 0.000000 25 N 6.691215 6.894755 7.693810 6.368704 0.000000 26 H 7.439590 7.597435 8.458827 7.026326 1.020057 27 H 7.136811 7.439638 8.083317 6.871177 1.019893 28 H 6.461523 6.525203 7.497284 6.276265 1.076121 29 H 5.887711 6.165363 6.871413 5.477924 1.020727 26 27 28 29 26 H 0.000000 27 H 1.657154 0.000000 28 H 1.727370 1.720796 0.000000 29 H 1.676589 1.669634 1.681478 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.01D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245659 0.317398 -0.458686 2 6 0 -0.642357 -0.580202 0.496155 3 1 0 0.900639 0.629810 -1.450475 4 8 0 0.791962 1.236494 0.535441 5 8 0 -0.601171 0.854634 0.704044 6 6 0 -1.794926 -0.872162 -0.511782 7 8 0 0.605749 -0.900232 -0.064288 8 6 0 -0.853564 -1.330642 1.803183 9 1 0 -0.671494 -2.397956 1.657393 10 1 0 -1.869822 -1.187643 2.182277 11 1 0 -0.138269 -0.945029 2.531953 12 8 0 -2.644323 -0.023509 -0.757124 13 6 0 -1.847900 -2.236198 -1.121947 14 1 0 -2.261592 -2.936017 -0.382590 15 1 0 -2.498481 -2.240245 -1.996264 16 1 0 -0.845130 -2.588463 -1.370260 17 6 0 2.739629 0.205391 -0.382791 18 6 0 3.437905 0.533554 -1.472206 19 1 0 4.522901 0.469503 -1.486350 20 1 0 2.953982 0.872985 -2.385406 21 6 0 3.330443 -0.276290 0.920807 22 1 0 2.958166 -1.273656 1.174472 23 1 0 4.419002 -0.323319 0.858908 24 1 0 3.062663 0.389424 1.747118 25 7 0 -2.678907 2.517419 -0.003998 26 1 0 -3.451488 2.766507 0.613732 27 1 0 -2.690104 3.143449 -0.809071 28 1 0 -2.757783 1.493430 -0.325340 29 1 0 -1.787904 2.601106 0.486914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1081856 0.5132674 0.4501850 Leave Link 202 at Fri Aug 2 17:54:16 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 905.4274520609 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0447344284 Hartrees. Nuclear repulsion after empirical dispersion term = 905.3827176325 Hartrees. Leave Link 301 at Fri Aug 2 17:54:17 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.63D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 17:54:29 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 17:54:31 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999484 0.010776 -0.000445 0.030245 Ang= 3.68 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.135806675803 Leave Link 401 at Fri Aug 2 17:54:49 2024, MaxMem= 262144000 cpu: 18.2 elap: 18.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.001823203273 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.001823203273 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-02 BMatP= 2.90D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.05D-03 MaxDP=4.50D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-03 CP: 9.24D-01 E= -669.670332166060 Delta-E= 0.331491037214 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -670.001823203273 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-01 BMatP= 2.90D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.952D+00 0.483D-01 Coeff: 0.952D+00 0.483D-01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.33D-03 MaxDP=2.65D-01 DE= 3.31D-01 OVMax= 1.08D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.15D-03 CP: 9.89D-01 2.29D-01 E= -670.038650948878 Delta-E= -0.368318782819 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.038650948878 IErMin= 3 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-03 BMatP= 2.90D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-02 0.661D-01 0.938D+00 Coeff: -0.463D-02 0.661D-01 0.938D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=7.29D-02 DE=-3.68D-01 OVMax= 1.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 6.21D-04 CP: 9.64D-01 2.63D-01 8.97D-01 E= -670.039582315590 Delta-E= -0.000931366711 Rises=F Damp=F DIIS: error= 2.33D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.039582315590 IErMin= 3 ErrMin= 2.24D-03 ErrMax= 2.33D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.71D-03 BMatP= 3.47D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-01 0.328D-01 0.592D+00 0.405D+00 Coeff: -0.302D-01 0.328D-01 0.592D+00 0.405D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.22D-04 MaxDP=3.61D-02 DE=-9.31D-04 OVMax= 1.35D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 9.72D-01 2.57D-01 9.44D-01 5.27D-01 E= -670.041481432445 Delta-E= -0.001899116855 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.041481432445 IErMin= 5 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.60D-05 BMatP= 2.71D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.885D-02 0.218D+00 0.206D+00 0.581D+00 Coeff: -0.138D-01 0.885D-02 0.218D+00 0.206D+00 0.581D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.12D-05 MaxDP=6.39D-03 DE=-1.90D-03 OVMax= 2.15D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.25D-05 CP: 9.71D-01 2.61D-01 9.43D-01 5.57D-01 5.28D-01 E= -670.041542235662 Delta-E= -0.000060803217 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.041542235662 IErMin= 6 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-05 BMatP= 9.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-02 0.120D-02 0.663D-01 0.796D-01 0.360D+00 0.498D+00 Coeff: -0.473D-02 0.120D-02 0.663D-01 0.796D-01 0.360D+00 0.498D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=3.96D-03 DE=-6.08D-05 OVMax= 6.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.55D-05 CP: 9.71D-01 2.60D-01 9.44D-01 5.61D-01 6.48D-01 CP: 6.84D-01 E= -670.041556115770 Delta-E= -0.000013880107 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.041556115770 IErMin= 7 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.87D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-02-0.150D-03 0.132D-01 0.218D-01 0.132D+00 0.253D+00 Coeff-Com: 0.581D+00 Coeff: -0.114D-02-0.150D-03 0.132D-01 0.218D-01 0.132D+00 0.253D+00 Coeff: 0.581D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=9.44D-04 DE=-1.39D-05 OVMax= 2.80D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.36D-01 CP: 7.47D-01 7.25D-01 E= -670.041556774378 Delta-E= -0.000000658609 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.041556774378 IErMin= 8 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-07 BMatP= 9.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-03-0.166D-03 0.610D-03 0.427D-02 0.378D-01 0.924D-01 Coeff-Com: 0.334D+00 0.531D+00 Coeff: -0.202D-03-0.166D-03 0.610D-03 0.427D-02 0.378D-01 0.924D-01 Coeff: 0.334D+00 0.531D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=3.82D-04 DE=-6.59D-07 OVMax= 1.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.21D-01 6.81D-01 7.99D-01 E= -670.041556881089 Delta-E= -0.000000106711 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.041556881089 IErMin= 9 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.90D-09 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-04-0.830D-04-0.579D-03 0.930D-03 0.118D-01 0.326D-01 Coeff-Com: 0.140D+00 0.279D+00 0.537D+00 Coeff: -0.349D-04-0.830D-04-0.579D-03 0.930D-03 0.118D-01 0.326D-01 Coeff: 0.140D+00 0.279D+00 0.537D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=5.40D-05 DE=-1.07D-07 OVMax= 2.62D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.26D-01 6.77D-01 7.36D-01 7.89D-01 E= -670.041556886215 Delta-E= -0.000000005126 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.041556886215 IErMin=10 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-09 BMatP= 8.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.198D-04-0.548D-03-0.233D-03 0.368D-03 0.371D-02 Coeff-Com: 0.286D-01 0.805D-01 0.364D+00 0.524D+00 Coeff: 0.170D-04-0.198D-04-0.548D-03-0.233D-03 0.368D-03 0.371D-02 Coeff: 0.286D-01 0.805D-01 0.364D+00 0.524D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=4.54D-05 DE=-5.13D-09 OVMax= 8.27D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.26D-01 6.89D-01 7.38D-01 7.76D-01 6.92D-01 E= -670.041556888121 Delta-E= -0.000000001906 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.041556888121 IErMin=11 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-04-0.381D-05-0.252D-03-0.188D-03-0.647D-03-0.349D-03 Coeff-Com: 0.526D-02 0.219D-01 0.156D+00 0.286D+00 0.533D+00 Coeff: 0.108D-04-0.381D-05-0.252D-03-0.188D-03-0.647D-03-0.349D-03 Coeff: 0.526D-02 0.219D-01 0.156D+00 0.286D+00 0.533D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=8.75D-06 DE=-1.91D-09 OVMax= 1.71D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.51D-08 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.26D-01 6.89D-01 7.49D-01 7.89D-01 6.76D-01 CP: 8.19D-01 E= -670.041556888227 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.041556888227 IErMin=12 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05 0.461D-06-0.501D-04-0.556D-04-0.341D-03-0.619D-03 Coeff-Com: -0.117D-02-0.847D-04 0.303D-01 0.790D-01 0.275D+00 0.618D+00 Coeff: 0.303D-05 0.461D-06-0.501D-04-0.556D-04-0.341D-03-0.619D-03 Coeff: -0.117D-02-0.847D-04 0.303D-01 0.790D-01 0.275D+00 0.618D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=3.58D-06 DE=-1.06D-10 OVMax= 1.00D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.26D-01 6.88D-01 7.49D-01 7.96D-01 6.82D-01 CP: 8.28D-01 8.47D-01 E= -670.041556888239 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -670.041556888239 IErMin=13 ErrMin= 4.06D-08 ErrMax= 4.06D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-06 0.399D-06-0.168D-05-0.102D-04-0.103D-03-0.249D-03 Coeff-Com: -0.102D-02-0.210D-02-0.682D-03 0.849D-02 0.708D-01 0.273D+00 Coeff-Com: 0.651D+00 Coeff: 0.624D-06 0.399D-06-0.168D-05-0.102D-04-0.103D-03-0.249D-03 Coeff: -0.102D-02-0.210D-02-0.682D-03 0.849D-02 0.708D-01 0.273D+00 Coeff: 0.651D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.96D-06 DE=-1.18D-11 OVMax= 5.37D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 6.63D-09 CP: 9.71D-01 2.60D-01 9.44D-01 5.62D-01 6.40D-01 CP: 7.26D-01 6.88D-01 7.48D-01 7.98D-01 6.87D-01 CP: 8.47D-01 8.65D-01 9.97D-01 E= -670.041556888248 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -670.041556888248 IErMin=14 ErrMin= 2.75D-08 ErrMax= 2.75D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-06 0.188D-06 0.702D-05 0.287D-05-0.730D-05-0.493D-04 Coeff-Com: -0.409D-03-0.121D-02-0.500D-02-0.741D-02-0.234D-02 0.659D-01 Coeff-Com: 0.384D+00 0.567D+00 Coeff: -0.137D-06 0.188D-06 0.702D-05 0.287D-05-0.730D-05-0.493D-04 Coeff: -0.409D-03-0.121D-02-0.500D-02-0.741D-02-0.234D-02 0.659D-01 Coeff: 0.384D+00 0.567D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=5.08D-07 DE=-8.87D-12 OVMax= 2.97D-07 SCF Done: E(RB3LYP) = -670.041556888 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0040 KE= 6.673941124661D+02 PE=-3.363496096957D+03 EE= 1.120677709971D+03 Leave Link 502 at Fri Aug 2 18:01:41 2024, MaxMem= 262144000 cpu: 410.6 elap: 412.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:01:45 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:01:46 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:03:07 2024, MaxMem= 262144000 cpu: 80.7 elap: 81.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.81617065D+00 1.80376023D+00-1.99602898D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001162831 0.002407684 0.002005941 2 6 -0.000771702 0.002126194 -0.000691140 3 1 0.001552510 0.000200952 0.000655959 4 8 0.000185904 -0.000133269 0.001774482 5 8 0.003804611 -0.002216256 -0.001554858 6 6 0.001859138 -0.001407442 -0.000417756 7 8 0.000005671 0.001795703 -0.001723441 8 6 -0.001191063 -0.000745601 -0.000665459 9 1 0.000577196 -0.001129610 -0.000097162 10 1 -0.001190471 -0.000217067 -0.000578003 11 1 0.000349418 0.000715562 -0.000332902 12 8 -0.002411743 0.003042468 -0.000357632 13 6 -0.001322647 0.000752526 0.001553801 14 1 -0.000720599 -0.001199370 -0.000460696 15 1 -0.000458396 -0.001085774 0.000852479 16 1 0.000284086 -0.000099327 0.000048721 17 6 -0.001172588 0.000695708 0.000724010 18 6 -0.001276127 0.000306442 0.000937495 19 1 0.002386445 -0.000321981 0.000124366 20 1 -0.001168944 0.000933427 0.001974217 21 6 0.000564598 -0.000488821 -0.001971585 22 1 0.000170069 -0.000918019 -0.000929992 23 1 0.001116440 -0.000421244 -0.000683126 24 1 0.000241675 0.000058443 -0.001255417 25 7 0.006496024 -0.000541616 -0.003555128 26 1 -0.000048305 -0.000062598 0.001145383 27 1 -0.000123497 -0.000581548 -0.000897161 28 1 -0.004509705 -0.003442104 0.002986074 29 1 -0.002065164 0.001976538 0.001388532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496024 RMS 0.001600294 Leave Link 716 at Fri Aug 2 18:03:08 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005541288 RMS 0.001325954 Search for a local minimum. Step number 3 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13260D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-03 DEPred=-3.91D-03 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2791D+00 Trust test= 6.22D-01 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00369 0.00649 Eigenvalues --- 0.00859 0.01082 0.01159 0.01389 0.01496 Eigenvalues --- 0.01599 0.02038 0.03117 0.03118 0.04101 Eigenvalues --- 0.05580 0.05840 0.05910 0.06275 0.07272 Eigenvalues --- 0.07300 0.07378 0.07542 0.07819 0.08499 Eigenvalues --- 0.09153 0.09964 0.10197 0.10530 0.10775 Eigenvalues --- 0.14620 0.15289 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16198 Eigenvalues --- 0.16344 0.18210 0.20046 0.21788 0.22834 Eigenvalues --- 0.24996 0.25251 0.28115 0.28417 0.30444 Eigenvalues --- 0.31952 0.33350 0.33731 0.34710 0.34913 Eigenvalues --- 0.34929 0.34980 0.35102 0.35124 0.35195 Eigenvalues --- 0.35314 0.35413 0.35568 0.36031 0.36502 Eigenvalues --- 0.36535 0.37619 0.39943 0.41222 0.42441 Eigenvalues --- 0.43650 0.44074 0.44206 0.44358 0.61068 Eigenvalues --- 0.96122 RFO step: Lambda=-1.16471035D-03 EMin= 2.28865036D-03 Quartic linear search produced a step of -0.18425. Iteration 1 RMS(Cart)= 0.07353872 RMS(Int)= 0.00259511 Iteration 2 RMS(Cart)= 0.00392935 RMS(Int)= 0.00020799 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00020792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020792 ITry= 1 IFail=0 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07034 -0.00006 0.00200 -0.00409 -0.00209 2.06824 R2 2.69832 0.00130 -0.00335 0.00878 0.00543 2.70375 R3 2.70413 -0.00183 -0.00282 0.00199 -0.00076 2.70337 R4 2.83475 -0.00085 0.00148 -0.00513 -0.00365 2.83110 R5 2.74087 0.00043 -0.00273 0.00610 0.00332 2.74418 R6 2.94554 -0.00417 -0.00129 -0.01124 -0.01254 2.93300 R7 2.65524 -0.00083 -0.00087 0.00044 -0.00041 2.65483 R8 2.87592 -0.00226 0.00146 -0.00922 -0.00776 2.86816 R9 2.74828 -0.00049 -0.00594 0.00967 0.00370 2.75198 R10 2.31588 -0.00222 -0.00093 -0.00058 -0.00151 2.31437 R11 2.82557 -0.00250 -0.00307 0.00012 -0.00295 2.82262 R12 2.06453 -0.00117 -0.00115 -0.00046 -0.00161 2.06292 R13 2.06745 -0.00128 -0.00121 -0.00064 -0.00185 2.06560 R14 2.06270 -0.00069 -0.00063 -0.00042 -0.00105 2.06165 R15 2.98817 0.00284 -0.00257 0.02724 0.02467 3.01284 R16 2.07658 -0.00134 -0.00121 -0.00085 -0.00205 2.07453 R17 2.05946 -0.00092 -0.00038 -0.00141 -0.00179 2.05767 R18 2.06257 -0.00030 -0.00047 0.00020 -0.00027 2.06230 R19 2.52270 -0.00277 -0.00204 0.00007 -0.00197 2.52073 R20 2.85370 -0.00554 -0.00251 -0.00901 -0.01151 2.84219 R21 2.05409 -0.00241 -0.00185 -0.00185 -0.00370 2.05039 R22 2.05566 -0.00247 -0.00180 -0.00213 -0.00393 2.05173 R23 2.06808 -0.00100 -0.00082 -0.00076 -0.00158 2.06651 R24 2.06232 -0.00104 -0.00107 -0.00034 -0.00140 2.06092 R25 2.06808 -0.00098 -0.00082 -0.00073 -0.00154 2.06654 R26 1.92763 0.00074 0.00023 0.00090 0.00114 1.92877 R27 1.92732 0.00105 0.00030 0.00139 0.00169 1.92901 R28 2.03357 -0.00182 0.00185 -0.00795 -0.00610 2.02747 R29 1.92889 0.00234 0.00085 0.00284 0.00369 1.93259 A1 1.92480 -0.00113 -0.00019 -0.00845 -0.00865 1.91615 A2 1.92978 -0.00058 -0.00146 -0.00349 -0.00491 1.92487 A3 1.96138 0.00083 -0.00132 0.00877 0.00743 1.96881 A4 1.78619 0.00124 0.00173 -0.00213 -0.00060 1.78559 A5 1.90634 0.00030 0.00089 0.00328 0.00428 1.91061 A6 1.94753 -0.00065 0.00063 0.00082 0.00149 1.94902 A7 1.87442 -0.00173 0.00066 -0.01369 -0.01300 1.86142 A8 1.83099 0.00228 0.00084 0.00942 0.01009 1.84108 A9 1.94836 -0.00037 -0.00003 0.00196 0.00203 1.95038 A10 1.93503 -0.00100 0.00164 -0.00763 -0.00594 1.92909 A11 1.93947 0.00195 -0.00212 0.01011 0.00796 1.94743 A12 1.93213 -0.00117 -0.00076 -0.00082 -0.00153 1.93060 A13 1.78859 -0.00036 0.00191 -0.01366 -0.01217 1.77642 A14 1.84454 -0.00173 0.00072 -0.01758 -0.01732 1.82721 A15 2.10859 0.00128 0.00088 -0.00299 -0.00213 2.10647 A16 2.04986 -0.00298 -0.00358 0.00020 -0.00339 2.04647 A17 2.12408 0.00171 0.00265 0.00317 0.00581 2.12989 A18 1.88952 -0.00172 -0.00154 -0.01087 -0.01269 1.87683 A19 1.92197 -0.00037 -0.00164 0.00146 -0.00018 1.92179 A20 1.94126 -0.00043 -0.00094 -0.00065 -0.00160 1.93967 A21 1.88416 0.00067 0.00121 0.00137 0.00258 1.88673 A22 1.90576 0.00023 0.00153 -0.00358 -0.00204 1.90372 A23 1.90182 -0.00005 -0.00010 0.00086 0.00075 1.90258 A24 1.90836 -0.00003 -0.00005 0.00064 0.00059 1.90895 A25 2.29079 0.00317 0.00112 0.00425 0.00536 2.29615 A26 1.89626 -0.00055 0.00019 -0.00326 -0.00308 1.89318 A27 1.93042 -0.00156 0.00019 -0.00855 -0.00837 1.92205 A28 1.93341 0.00045 -0.00085 0.00433 0.00348 1.93689 A29 1.88881 0.00094 -0.00006 0.00457 0.00449 1.89330 A30 1.86858 0.00020 0.00033 0.00091 0.00124 1.86983 A31 1.94415 0.00056 0.00023 0.00222 0.00245 1.94660 A32 2.05025 0.00186 0.00352 -0.00087 0.00265 2.05290 A33 2.04557 -0.00024 -0.00330 0.00581 0.00251 2.04808 A34 2.18736 -0.00162 -0.00023 -0.00493 -0.00516 2.18220 A35 2.11560 0.00021 -0.00050 0.00219 0.00169 2.11729 A36 2.12832 -0.00017 0.00101 -0.00306 -0.00206 2.12627 A37 2.03926 -0.00004 -0.00050 0.00087 0.00037 2.03962 A38 1.93660 -0.00084 -0.00154 -0.00092 -0.00246 1.93413 A39 1.93374 -0.00091 -0.00039 -0.00397 -0.00437 1.92937 A40 1.94124 -0.00079 -0.00175 -0.00034 -0.00209 1.93915 A41 1.88934 0.00092 0.00124 0.00199 0.00323 1.89257 A42 1.87143 0.00089 0.00138 0.00196 0.00334 1.87478 A43 1.88926 0.00086 0.00124 0.00159 0.00282 1.89208 A44 1.89634 0.00113 0.00249 0.00540 0.00877 1.90511 A45 1.93658 0.00078 -0.00062 0.00483 0.00459 1.94117 A46 1.92822 -0.00025 -0.00053 -0.00566 -0.00650 1.92172 A47 1.92577 0.00080 0.00015 0.00568 0.00598 1.93175 A48 1.91654 0.00090 0.00087 0.00153 0.00163 1.91817 A49 1.86044 -0.00342 -0.00247 -0.01203 -0.01504 1.84540 A50 2.99522 0.00447 0.06948 0.05369 0.12270 3.11791 A51 3.16153 -0.00124 -0.02505 0.07673 0.05180 3.21334 D1 1.35428 -0.00143 0.00291 -0.05165 -0.04879 1.30549 D2 -0.69933 -0.00092 0.00375 -0.04276 -0.03906 -0.73839 D3 -2.76523 -0.00095 0.00173 -0.04403 -0.04234 -2.80758 D4 -1.46522 0.00051 -0.00280 0.02296 0.02014 -1.44508 D5 0.58483 -0.00039 -0.00274 0.01050 0.00771 0.59253 D6 2.62133 0.00036 -0.00045 0.01351 0.01302 2.63434 D7 0.04017 0.00013 0.00063 0.01691 0.01754 0.05771 D8 -3.09679 0.00012 0.00067 0.01616 0.01683 -3.07996 D9 -2.10179 0.00081 0.00113 0.01940 0.02046 -2.08133 D10 1.04443 0.00079 0.00117 0.01866 0.01975 1.06418 D11 2.21929 -0.00051 -0.00181 0.01965 0.01792 2.23721 D12 -0.91767 -0.00052 -0.00177 0.01890 0.01721 -0.90047 D13 -2.28490 -0.00005 0.00089 -0.03775 -0.03681 -2.32171 D14 -0.22512 -0.00087 0.00351 -0.04824 -0.04477 -0.26990 D15 1.86827 -0.00109 0.00310 -0.04242 -0.03929 1.82899 D16 -0.27014 0.00062 -0.00333 0.07787 0.07447 -0.19568 D17 2.90962 0.00046 -0.00219 0.06656 0.06433 2.97395 D18 -2.26117 -0.00061 -0.00557 0.07824 0.07271 -2.18847 D19 0.91858 -0.00076 -0.00442 0.06693 0.06257 0.98116 D20 1.86539 0.00023 -0.00424 0.07754 0.07328 1.93868 D21 -1.23803 0.00007 -0.00309 0.06623 0.06315 -1.17488 D22 -0.21982 0.00074 -0.00058 0.02438 0.02391 -0.19591 D23 1.79837 -0.00051 0.00146 0.00987 0.01134 1.80971 D24 -2.32399 0.00045 -0.00064 0.01686 0.01625 -2.30774 D25 -2.93367 -0.00136 -0.00065 -0.05802 -0.05862 -2.99229 D26 1.23435 -0.00111 -0.00086 -0.05406 -0.05487 1.17948 D27 -0.85928 -0.00124 -0.00100 -0.05533 -0.05627 -0.91556 D28 1.25741 -0.00024 -0.00004 -0.04884 -0.04888 1.20853 D29 -0.85776 0.00000 -0.00025 -0.04488 -0.04512 -0.90288 D30 -2.95139 -0.00012 -0.00039 -0.04614 -0.04653 -2.99792 D31 -0.90087 0.00050 -0.00010 -0.04563 -0.04578 -0.94665 D32 -3.01603 0.00075 -0.00031 -0.04167 -0.04203 -3.05807 D33 1.17352 0.00062 -0.00045 -0.04293 -0.04344 1.13008 D34 0.58067 0.00007 -0.00492 0.05266 0.04733 0.62800 D35 0.12087 -0.00054 0.00032 -0.01321 -0.01292 0.10795 D36 -3.06053 -0.00048 -0.00103 -0.00149 -0.00251 -3.06304 D37 1.34920 0.00007 -0.00031 -0.00331 -0.00362 1.34558 D38 -2.86318 -0.00004 -0.00016 -0.00478 -0.00492 -2.86811 D39 -0.69872 -0.00010 -0.00034 -0.00494 -0.00527 -0.70400 D40 -1.75387 -0.00007 0.00089 -0.01458 -0.01371 -1.76758 D41 0.31693 -0.00018 0.00104 -0.01605 -0.01502 0.30192 D42 2.48140 -0.00024 0.00086 -0.01622 -0.01537 2.46603 D43 -2.02846 0.00043 -0.01148 -0.02190 -0.03434 -2.06280 D44 2.09358 -0.00020 0.01227 -0.02924 -0.01566 2.07793 D45 0.05246 -0.00074 -0.00331 -0.04948 -0.05317 -0.00071 D46 -3.13535 -0.00011 -0.00003 -0.00281 -0.00283 -3.13818 D47 0.00262 -0.00009 -0.00000 -0.00229 -0.00229 0.00033 D48 0.00120 -0.00009 -0.00008 -0.00196 -0.00203 -0.00084 D49 3.13917 -0.00007 -0.00005 -0.00144 -0.00149 3.13767 D50 1.03709 0.00004 -0.00028 0.00248 0.00219 1.03928 D51 3.13635 0.00004 0.00001 0.00174 0.00174 3.13809 D52 -1.04459 -0.00001 0.00014 0.00084 0.00098 -1.04361 D53 -2.09947 0.00002 -0.00025 0.00165 0.00139 -2.09807 D54 -0.00021 0.00002 0.00004 0.00091 0.00095 0.00073 D55 2.10204 -0.00004 0.00017 0.00001 0.00019 2.10222 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.295048 0.001800 NO RMS Displacement 0.074281 0.001200 NO Predicted change in Energy=-8.900921D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:05:30 2024, MaxMem= 262144000 cpu: 141.2 elap: 141.7 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212920 -0.314830 -0.480309 2 6 0 0.605691 0.610733 0.552728 3 1 0 -0.782943 -0.691925 -1.413463 4 8 0 -0.847712 -1.174552 0.603474 5 8 0 0.549200 -0.817621 0.808417 6 6 0 1.822822 0.847649 -0.380767 7 8 0 -0.592613 0.920497 -0.111943 8 6 0 0.724982 1.407981 1.838722 9 1 0 0.613157 2.473888 1.631275 10 1 0 1.691370 1.237202 2.320101 11 1 0 -0.074664 1.090720 2.509650 12 8 0 2.634084 -0.045861 -0.589130 13 6 0 1.974709 2.209895 -0.974274 14 1 0 2.374144 2.882341 -0.203938 15 1 0 2.678054 2.180341 -1.804980 16 1 0 1.007958 2.611924 -1.282094 17 6 0 -2.704723 -0.189395 -0.537337 18 6 0 -3.317961 -0.600975 -1.648131 19 1 0 -4.395695 -0.534793 -1.754811 20 1 0 -2.766382 -1.014034 -2.487148 21 6 0 -3.395155 0.397007 0.663297 22 1 0 -3.034756 1.410036 0.862624 23 1 0 -4.472908 0.439848 0.502051 24 1 0 -3.203447 -0.200731 1.558754 25 7 0 2.636734 -2.592269 0.198885 26 1 0 3.446538 -2.785363 0.789373 27 1 0 2.625780 -3.251328 -0.580557 28 1 0 2.649983 -1.581248 -0.159938 29 1 0 1.775470 -2.682171 0.742960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287177 0.000000 3 H 1.094467 2.736993 0.000000 4 O 1.430764 2.302650 2.074888 0.000000 5 O 2.240241 1.452158 2.593676 1.456285 0.000000 6 C 3.252229 1.552079 3.197930 3.491386 2.410268 7 O 1.430562 1.404875 2.080886 2.228482 2.274171 8 C 3.478713 1.517766 4.154534 3.266295 2.458807 9 H 3.945920 2.152827 4.608893 4.062219 3.393407 10 H 4.322730 2.166742 4.876808 3.900039 2.795002 11 H 3.494431 2.126691 4.366955 3.059831 2.631571 12 O 3.857930 2.418539 3.573933 3.849565 2.625927 13 C 4.096244 2.600627 4.027169 4.680794 3.791558 14 H 4.813035 2.976604 4.919911 5.243153 4.247940 15 H 4.808358 3.509579 4.514609 5.430192 4.511057 16 H 3.760458 2.744659 3.760319 4.619121 4.042582 17 C 1.498153 3.575932 2.171030 2.391752 3.576834 18 C 2.424229 4.659084 2.547481 3.391290 4.586557 19 H 3.435519 5.625907 3.632242 4.308014 5.576927 20 H 2.632401 4.821991 2.278286 3.641292 4.678933 21 C 2.564507 4.008077 3.510322 2.993801 4.129688 22 H 2.845649 3.740024 3.830075 3.395647 4.220206 23 H 3.487419 5.081726 4.308822 3.969713 5.186199 24 H 2.851840 4.022449 3.864477 2.722200 3.876328 25 N 4.524143 3.809142 4.231449 3.783514 2.806903 26 H 5.424590 4.433946 5.208020 4.590190 3.502418 27 H 4.834118 4.503400 4.343233 4.216643 3.487745 28 H 4.077802 3.080876 3.761276 3.603063 2.436005 29 H 4.003894 3.499684 3.893163 3.028771 2.232615 6 7 8 9 10 6 C 0.000000 7 O 2.431440 0.000000 8 C 2.538771 2.403912 0.000000 9 H 2.855916 2.627872 1.091649 0.000000 10 H 2.731981 3.351376 1.093068 1.779443 0.000000 11 H 3.466129 2.677685 1.090978 1.777018 1.782207 12 O 1.224712 3.401930 3.413619 3.919627 3.316412 13 C 1.493665 2.999550 3.180853 2.951678 3.446639 14 H 2.115466 3.557940 3.010969 2.576027 3.089245 15 H 2.129759 3.892408 4.205662 4.019678 4.345037 16 H 2.142209 2.606147 3.356940 2.943237 3.915702 17 C 4.647434 2.423599 4.467678 4.775383 5.433762 18 C 5.489296 3.478832 5.704335 5.971848 6.649749 19 H 6.516831 4.390936 6.550510 6.753246 7.536394 20 H 5.381775 3.756233 6.063739 6.367754 6.931758 21 C 5.340453 2.954536 4.402184 4.617032 5.415133 22 H 5.045628 2.674601 3.884380 3.876838 4.948776 23 H 6.370391 3.957866 5.453626 5.592899 6.476064 24 H 5.488554 3.296185 4.254279 4.661041 5.158152 25 N 3.582106 4.781718 4.727141 5.640262 4.478629 26 H 4.147825 5.555224 5.108045 6.032956 4.648093 27 H 4.181659 5.289781 5.583467 6.459176 5.425296 28 H 2.575363 4.095785 4.078695 4.878650 3.874686 29 H 3.704677 4.395213 4.362747 5.359573 4.225628 11 12 13 14 15 11 H 0.000000 12 O 4.269844 0.000000 13 C 4.194068 2.381500 0.000000 14 H 4.070642 2.964845 1.097793 0.000000 15 H 5.232663 2.536966 1.088871 1.774401 0.000000 16 H 4.226518 3.191912 1.091324 1.761252 1.802468 17 C 4.223746 5.340988 5.276797 5.944881 6.016382 18 C 5.537865 6.070953 6.030541 6.827828 6.611544 19 H 6.284840 7.142524 6.980300 7.740331 7.577096 20 H 6.053373 5.805589 5.929625 6.842499 6.349116 21 C 3.862113 6.173851 5.899461 6.341435 6.793861 22 H 3.402470 6.030172 5.395248 5.706263 6.351824 23 H 4.878384 7.206658 6.847216 7.303856 7.712844 24 H 3.515868 6.222070 6.248251 6.612256 7.181661 25 N 5.124034 2.665553 4.987520 5.495687 5.176388 26 H 5.512008 3.172574 5.498121 5.853167 5.655038 27 H 5.974543 3.205490 5.513970 6.150371 5.568212 28 H 4.657232 1.594325 3.935975 4.472320 4.105667 29 H 4.558387 3.076007 5.188535 5.676163 5.563334 16 17 18 19 20 16 H 0.000000 17 C 4.710207 0.000000 18 C 5.400951 1.333912 0.000000 19 H 6.270945 2.112091 1.085021 0.000000 20 H 5.370788 2.117922 1.085729 1.849500 0.000000 21 C 5.298850 1.504023 2.518854 2.777873 3.508803 22 H 4.731584 2.151044 3.229282 3.533479 4.143563 23 H 6.159625 2.145402 2.653394 2.459535 3.736484 24 H 5.806666 2.154635 3.233794 3.537338 4.149917 25 N 5.650649 5.903134 6.544854 7.583217 6.236927 26 H 6.274420 6.807145 7.514747 8.546259 7.243864 27 H 6.122681 6.147485 6.594858 7.619682 6.141335 28 H 4.640923 5.545499 6.228323 7.299333 5.922385 29 H 5.719909 5.284432 5.999311 6.995239 5.817620 21 22 23 24 25 21 C 0.000000 22 H 1.093548 0.000000 23 H 1.090590 1.771880 0.000000 24 H 1.093566 1.762846 1.771580 0.000000 25 N 6.747973 6.973148 7.735157 6.455727 0.000000 26 H 7.546664 7.721004 8.555826 7.175971 1.020659 27 H 7.149069 7.473471 8.073921 6.918286 1.020788 28 H 6.413650 6.504588 7.433615 6.254787 1.072890 29 H 6.018559 6.316546 6.989082 5.622515 1.022681 26 27 28 29 26 H 0.000000 27 H 1.663573 0.000000 28 H 1.727885 1.722404 0.000000 29 H 1.674894 1.672921 1.670937 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.39D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233017 0.348360 -0.419937 2 6 0 -0.634095 -0.623942 0.474322 3 1 0 0.857223 0.743327 -1.368956 4 8 0 0.789313 1.176608 0.659052 5 8 0 -0.612787 0.798212 0.767212 6 6 0 -1.787209 -0.852059 -0.539207 7 8 0 0.607451 -0.902960 -0.120982 8 6 0 -0.822892 -1.454137 1.730804 9 1 0 -0.684087 -2.513184 1.505308 10 1 0 -1.819681 -1.306772 2.154471 11 1 0 -0.071066 -1.144145 2.458056 12 8 0 -2.595721 0.036675 -0.776655 13 6 0 -1.883482 -2.200896 -1.173559 14 1 0 -2.321278 -2.896885 -0.446178 15 1 0 -2.533846 -2.159110 -2.045866 16 1 0 -0.894093 -2.583716 -1.429580 17 6 0 2.727009 0.242032 -0.386117 18 6 0 3.402941 0.688210 -1.446005 19 1 0 4.486024 0.637444 -1.486319 20 1 0 2.899428 1.115359 -2.307878 21 6 0 3.348799 -0.365704 0.841124 22 1 0 2.990208 -1.387549 0.993079 23 1 0 4.435000 -0.391787 0.746928 24 1 0 3.093514 0.207374 1.736835 25 7 0 -2.681649 2.562586 0.070436 26 1 0 -3.529293 2.731409 0.613338 27 1 0 -2.630791 3.240822 -0.690759 28 1 0 -2.658931 1.560671 -0.312636 29 1 0 -1.857363 2.649174 0.669545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0930963 0.5171520 0.4492393 Leave Link 202 at Fri Aug 2 18:05:30 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 905.4850273320 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0447106569 Hartrees. Nuclear repulsion after empirical dispersion term = 905.4403166751 Hartrees. Leave Link 301 at Fri Aug 2 18:05:31 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.51D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:05:43 2024, MaxMem= 262144000 cpu: 12.2 elap: 12.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:05:45 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999640 -0.026746 -0.002228 -0.000220 Ang= -3.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.138167203064 Leave Link 401 at Fri Aug 2 18:06:03 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.026349960067 DIIS: error= 4.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.026349960067 IErMin= 1 ErrMin= 4.31D-03 ErrMax= 4.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.397 Goal= None Shift= 0.000 GapD= 0.397 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.99D-03 MaxDP=1.47D-01 OVMax= 2.47D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-03 CP: 1.02D+00 E= -670.042175188421 Delta-E= -0.015825228354 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.042175188421 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.308D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.307D-01 0.103D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=6.51D-02 DE=-1.58D-02 OVMax= 5.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.09D-04 CP: 1.01D+00 1.01D+00 E= -670.042069719493 Delta-E= 0.000105468928 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.042175188421 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-04 BMatP= 2.11D-04 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01 Coeff-Com: -0.337D-01 0.649D+00 0.384D+00 Coeff-En: 0.000D+00 0.605D+00 0.395D+00 Coeff: -0.861D-02 0.617D+00 0.392D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.77D-02 DE= 1.05D-04 OVMax= 4.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-04 CP: 1.01D+00 1.02D+00 6.40D-01 E= -670.042394957823 Delta-E= -0.000325238330 Rises=F Damp=F DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.042394957823 IErMin= 4 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: -0.121D-01 0.182D+00 0.240D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.620D-01 0.938D+00 Coeff: -0.121D-01 0.181D+00 0.239D+00 0.591D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=7.74D-03 DE=-3.25D-04 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 1.02D+00 1.02D+00 6.69D-01 6.19D-01 E= -670.042421262903 Delta-E= -0.000026305080 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.042421262903 IErMin= 5 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 3.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.229D-01 0.861D-01 0.324D+00 0.569D+00 Coeff: -0.261D-02 0.229D-01 0.861D-01 0.324D+00 0.569D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=2.63D-03 DE=-2.63D-05 OVMax= 2.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.01D+00 1.02D+00 6.76D-01 6.74D-01 6.85D-01 E= -670.042423498179 Delta-E= -0.000002235276 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.042423498179 IErMin= 6 ErrMin= 2.68D-05 ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03-0.851D-02 0.211D-01 0.118D+00 0.317D+00 0.552D+00 Coeff: -0.150D-03-0.851D-02 0.211D-01 0.118D+00 0.317D+00 0.552D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=5.45D-06 MaxDP=2.50D-04 DE=-2.24D-06 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.01D+00 1.02D+00 6.82D-01 6.89D-01 6.93D-01 CP: 6.72D-01 E= -670.042423738137 Delta-E= -0.000000239957 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.042423738137 IErMin= 7 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.855D-02 0.627D-03 0.257D-01 0.104D+00 0.296D+00 Coeff-Com: 0.582D+00 Coeff: 0.262D-03-0.855D-02 0.627D-03 0.257D-01 0.104D+00 0.296D+00 Coeff: 0.582D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.53D-04 DE=-2.40D-07 OVMax= 2.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.78D-07 CP: 1.01D+00 1.02D+00 6.83D-01 6.89D-01 7.12D-01 CP: 6.67D-01 7.54D-01 E= -670.042423764464 Delta-E= -0.000000026327 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.042423764464 IErMin= 8 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 3.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.295D-02-0.112D-02 0.291D-02 0.202D-01 0.813D-01 Coeff-Com: 0.236D+00 0.663D+00 Coeff: 0.119D-03-0.295D-02-0.112D-02 0.291D-02 0.202D-01 0.813D-01 Coeff: 0.236D+00 0.663D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=6.53D-05 DE=-2.63D-08 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.01D+00 1.02D+00 6.83D-01 6.89D-01 7.08D-01 CP: 6.94D-01 7.61D-01 8.89D-01 E= -670.042423765429 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.042423765429 IErMin= 9 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-04-0.501D-03-0.688D-03-0.173D-02-0.284D-02 0.531D-02 Coeff-Com: 0.597D-01 0.407D+00 0.533D+00 Coeff: 0.322D-04-0.501D-03-0.688D-03-0.173D-02-0.284D-02 0.531D-02 Coeff: 0.597D-01 0.407D+00 0.533D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=1.46D-05 DE=-9.65D-10 OVMax= 7.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.01D+00 1.02D+00 6.83D-01 6.89D-01 7.10D-01 CP: 6.93D-01 7.69D-01 9.24D-01 8.30D-01 E= -670.042423765778 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 6.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.042423765778 IErMin=10 ErrMin= 6.29D-07 ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 5.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-05 0.142D-03-0.264D-03-0.154D-02-0.485D-02-0.917D-02 Coeff-Com: 0.217D-02 0.161D+00 0.350D+00 0.503D+00 Coeff: 0.254D-05 0.142D-03-0.264D-03-0.154D-02-0.485D-02-0.917D-02 Coeff: 0.217D-02 0.161D+00 0.350D+00 0.503D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.73D-08 MaxDP=6.12D-06 DE=-3.49D-10 OVMax= 2.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.01D+00 1.02D+00 6.83D-01 6.89D-01 7.09D-01 CP: 6.91D-01 7.78D-01 9.28D-01 8.00D-01 6.67D-01 E= -670.042423765844 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.042423765844 IErMin=11 ErrMin= 8.66D-08 ErrMax= 8.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-12 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-05 0.130D-03-0.641D-04-0.623D-03-0.222D-02-0.532D-02 Coeff-Com: -0.529D-02 0.401D-01 0.123D+00 0.249D+00 0.602D+00 Coeff: -0.217D-05 0.130D-03-0.641D-04-0.623D-03-0.222D-02-0.532D-02 Coeff: -0.529D-02 0.401D-01 0.123D+00 0.249D+00 0.602D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=1.70D-06 DE=-6.57D-11 OVMax= 4.69D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.01D+00 1.02D+00 6.83D-01 6.89D-01 7.09D-01 CP: 6.91D-01 7.78D-01 9.27D-01 7.92D-01 6.73D-01 CP: 9.09D-01 E= -670.042423765842 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -670.042423765844 IErMin=12 ErrMin= 1.74D-08 ErrMax= 1.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 4.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-06 0.347D-04 0.624D-06-0.937D-04-0.355D-03-0.108D-02 Coeff-Com: -0.221D-02-0.169D-03 0.125D-01 0.454D-01 0.223D+00 0.723D+00 Coeff: -0.992D-06 0.347D-04 0.624D-06-0.937D-04-0.355D-03-0.108D-02 Coeff: -0.221D-02-0.169D-03 0.125D-01 0.454D-01 0.223D+00 0.723D+00 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=5.14D-07 DE= 1.59D-12 OVMax= 2.18D-07 SCF Done: E(RB3LYP) = -670.042423766 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0039 KE= 6.674295052112D+02 PE=-3.363717962575D+03 EE= 1.120805716923D+03 Leave Link 502 at Fri Aug 2 18:11:59 2024, MaxMem= 262144000 cpu: 354.2 elap: 355.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:12:03 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:12:04 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:13:25 2024, MaxMem= 262144000 cpu: 80.8 elap: 81.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.88204695D+00 1.91475577D+00-1.48324692D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000982440 0.001004513 0.002816011 2 6 0.002301221 0.000870283 0.001269727 3 1 0.000716416 -0.000075096 -0.000192777 4 8 0.000700421 -0.000036672 0.000217249 5 8 -0.000183191 -0.000477710 -0.001589787 6 6 0.001043862 -0.001001289 -0.000635583 7 8 -0.000076639 -0.000339027 -0.002055327 8 6 -0.000901875 -0.000218145 0.000192970 9 1 0.000016958 -0.000578360 0.000171865 10 1 -0.000566811 -0.000287924 -0.000307220 11 1 0.000225407 0.000448064 -0.000083195 12 8 -0.001382268 0.002085177 -0.001188589 13 6 -0.000006990 0.000055626 0.001238112 14 1 -0.000333019 -0.000513435 -0.000493017 15 1 -0.000271301 -0.000128140 0.000127892 16 1 0.000114591 -0.000341828 -0.000050230 17 6 -0.000563725 -0.000097206 -0.000747629 18 6 -0.000412258 0.000064278 0.000446611 19 1 0.001124261 -0.000143572 0.000135341 20 1 -0.000623971 0.000472223 0.000689790 21 6 -0.000025502 0.000038239 -0.000507575 22 1 0.000062854 -0.000465542 -0.000259543 23 1 0.000597364 -0.000178135 -0.000104754 24 1 0.000125615 0.000066498 -0.000423076 25 7 0.000032409 0.000272334 -0.002212460 26 1 0.000198906 0.000541227 0.000059923 27 1 -0.000127951 -0.000239678 0.000056883 28 1 -0.000061992 -0.001073913 0.002932867 29 1 -0.000740351 0.000277210 0.000495522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932867 RMS 0.000838640 Leave Link 716 at Fri Aug 2 18:13:26 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004027946 RMS 0.000693232 Search for a local minimum. Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69323D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.67D-04 DEPred=-8.90D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1290D-01 Trust test= 9.74D-01 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00230 0.00297 0.00393 0.00635 Eigenvalues --- 0.00858 0.01035 0.01148 0.01179 0.01387 Eigenvalues --- 0.01736 0.02258 0.03117 0.03117 0.04084 Eigenvalues --- 0.05597 0.05822 0.05892 0.06226 0.07309 Eigenvalues --- 0.07340 0.07403 0.07711 0.07849 0.08232 Eigenvalues --- 0.09077 0.09807 0.10247 0.10444 0.11038 Eigenvalues --- 0.15241 0.15517 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16155 0.16296 Eigenvalues --- 0.16322 0.19294 0.20345 0.21782 0.24552 Eigenvalues --- 0.25016 0.25317 0.28160 0.28601 0.30958 Eigenvalues --- 0.32372 0.33273 0.34158 0.34703 0.34914 Eigenvalues --- 0.34931 0.34980 0.35101 0.35126 0.35175 Eigenvalues --- 0.35294 0.35403 0.35546 0.36050 0.36510 Eigenvalues --- 0.36727 0.36863 0.40921 0.41492 0.42305 Eigenvalues --- 0.43431 0.44063 0.44144 0.44428 0.61342 Eigenvalues --- 0.96696 RFO step: Lambda=-9.71232010D-04 EMin= 1.85795001D-03 Quartic linear search produced a step of 0.14920. Iteration 1 RMS(Cart)= 0.12956004 RMS(Int)= 0.01418944 Iteration 2 RMS(Cart)= 0.05100762 RMS(Int)= 0.00257050 Iteration 3 RMS(Cart)= 0.00362251 RMS(Int)= 0.00098700 Iteration 4 RMS(Cart)= 0.00001300 RMS(Int)= 0.00098698 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00098698 ITry= 1 IFail=0 DXMaxC= 6.63D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00047 -0.00031 -0.00264 -0.00295 2.06529 R2 2.70375 -0.00014 0.00081 0.00720 0.00809 2.71184 R3 2.70337 -0.00053 -0.00011 0.00249 0.00253 2.70590 R4 2.83110 -0.00028 -0.00054 -0.00547 -0.00602 2.82508 R5 2.74418 -0.00013 0.00049 0.00630 0.00660 2.75078 R6 2.93300 -0.00142 -0.00187 -0.00951 -0.01134 2.92167 R7 2.65483 0.00033 -0.00006 0.00299 0.00290 2.65773 R8 2.86816 -0.00045 -0.00116 -0.00874 -0.00990 2.85827 R9 2.75198 -0.00081 0.00055 0.00839 0.00886 2.76084 R10 2.31437 -0.00277 -0.00023 -0.00237 -0.00256 2.31181 R11 2.82262 -0.00122 -0.00044 -0.00121 -0.00165 2.82097 R12 2.06292 -0.00060 -0.00024 -0.00121 -0.00145 2.06147 R13 2.06560 -0.00059 -0.00028 -0.00122 -0.00150 2.06410 R14 2.06165 -0.00035 -0.00016 -0.00077 -0.00093 2.06072 R15 3.01284 0.00057 0.00368 0.02915 0.03277 3.04561 R16 2.07453 -0.00078 -0.00031 -0.00196 -0.00227 2.07226 R17 2.05767 -0.00027 -0.00027 -0.00142 -0.00169 2.05598 R18 2.06230 -0.00021 -0.00004 -0.00015 -0.00019 2.06211 R19 2.52073 -0.00122 -0.00029 -0.00044 -0.00073 2.52000 R20 2.84219 -0.00160 -0.00172 -0.00868 -0.01040 2.83179 R21 2.05039 -0.00114 -0.00055 -0.00303 -0.00358 2.04681 R22 2.05173 -0.00103 -0.00059 -0.00291 -0.00349 2.04824 R23 2.06651 -0.00046 -0.00024 -0.00121 -0.00145 2.06506 R24 2.06092 -0.00058 -0.00021 -0.00114 -0.00135 2.05957 R25 2.06654 -0.00036 -0.00023 -0.00089 -0.00112 2.06542 R26 1.92877 0.00009 0.00017 0.00064 0.00081 1.92957 R27 1.92901 0.00011 0.00025 0.00092 0.00118 1.93019 R28 2.02747 -0.00133 -0.00091 -0.01071 -0.01151 2.01595 R29 1.93259 0.00086 0.00055 0.00326 0.00381 1.93640 A1 1.91615 -0.00058 -0.00129 -0.01105 -0.01237 1.90378 A2 1.92487 -0.00039 -0.00073 -0.00499 -0.00577 1.91910 A3 1.96881 0.00028 0.00111 0.00895 0.01004 1.97885 A4 1.78559 0.00061 -0.00009 -0.00110 -0.00153 1.78407 A5 1.91061 0.00012 0.00064 0.00388 0.00469 1.91530 A6 1.94902 -0.00004 0.00022 0.00299 0.00336 1.95238 A7 1.86142 -0.00083 -0.00194 -0.01108 -0.01297 1.84845 A8 1.84108 0.00016 0.00150 0.00108 0.00208 1.84315 A9 1.95038 -0.00008 0.00030 0.00105 0.00159 1.95197 A10 1.92909 -0.00054 -0.00089 -0.01057 -0.01132 1.91776 A11 1.94743 0.00140 0.00119 0.01847 0.01949 1.96691 A12 1.93060 -0.00021 -0.00023 -0.00051 -0.00057 1.93003 A13 1.77642 -0.00020 -0.00182 -0.01803 -0.02069 1.75572 A14 1.82721 0.00005 -0.00258 -0.01352 -0.01742 1.80980 A15 2.10647 -0.00222 -0.00032 -0.00546 -0.00575 2.10072 A16 2.04647 0.00031 -0.00051 0.00120 0.00063 2.04710 A17 2.12989 0.00192 0.00087 0.00459 0.00539 2.13528 A18 1.87683 -0.00055 -0.00189 -0.00531 -0.00802 1.86881 A19 1.92179 0.00009 -0.00003 0.00293 0.00290 1.92469 A20 1.93967 -0.00045 -0.00024 -0.00272 -0.00295 1.93671 A21 1.88673 0.00047 0.00038 0.00326 0.00364 1.89037 A22 1.90372 0.00021 -0.00030 -0.00216 -0.00246 1.90126 A23 1.90258 -0.00027 0.00011 -0.00112 -0.00102 1.90156 A24 1.90895 -0.00005 0.00009 -0.00015 -0.00006 1.90890 A25 2.29615 -0.00403 0.00080 -0.01346 -0.01246 2.28370 A26 1.89318 0.00005 -0.00046 -0.00110 -0.00156 1.89161 A27 1.92205 -0.00011 -0.00125 -0.00663 -0.00789 1.91415 A28 1.93689 -0.00033 0.00052 0.00080 0.00131 1.93820 A29 1.89330 0.00016 0.00067 0.00477 0.00543 1.89872 A30 1.86983 0.00019 0.00019 0.00201 0.00219 1.87202 A31 1.94660 0.00006 0.00037 0.00050 0.00086 1.94746 A32 2.05290 0.00111 0.00040 0.00114 0.00154 2.05444 A33 2.04808 -0.00065 0.00037 0.00368 0.00405 2.05213 A34 2.18220 -0.00045 -0.00077 -0.00481 -0.00558 2.17661 A35 2.11729 -0.00008 0.00025 0.00125 0.00151 2.11880 A36 2.12627 0.00017 -0.00031 -0.00160 -0.00191 2.12436 A37 2.03962 -0.00009 0.00006 0.00035 0.00040 2.04002 A38 1.93413 -0.00028 -0.00037 -0.00099 -0.00136 1.93277 A39 1.92937 -0.00020 -0.00065 -0.00331 -0.00396 1.92541 A40 1.93915 -0.00028 -0.00031 -0.00051 -0.00083 1.93832 A41 1.89257 0.00031 0.00048 0.00241 0.00289 1.89546 A42 1.87478 0.00023 0.00050 0.00117 0.00167 1.87644 A43 1.89208 0.00025 0.00042 0.00148 0.00190 1.89398 A44 1.90511 0.00025 0.00131 0.00608 0.01186 1.91697 A45 1.94117 -0.00089 0.00069 -0.00052 0.00011 1.94128 A46 1.92172 0.00016 -0.00097 -0.00468 -0.00973 1.91199 A47 1.93175 0.00067 0.00089 0.01072 0.01407 1.94582 A48 1.91817 0.00025 0.00024 0.00223 0.00177 1.91994 A49 1.84540 -0.00045 -0.00224 -0.01440 -0.01950 1.82590 A50 3.11791 -0.00091 0.01831 -0.09375 -0.07697 3.04094 A51 3.21334 -0.00100 0.00773 -0.34910 -0.33924 2.87410 D1 1.30549 -0.00043 -0.00728 -0.04973 -0.05699 1.24849 D2 -0.73839 -0.00006 -0.00583 -0.03870 -0.04443 -0.78282 D3 -2.80758 -0.00038 -0.00632 -0.04328 -0.04957 -2.85714 D4 -1.44508 -0.00002 0.00300 0.01324 0.01624 -1.42884 D5 0.59253 -0.00053 0.00115 -0.00218 -0.00116 0.59137 D6 2.63434 -0.00007 0.00194 0.00307 0.00496 2.63931 D7 0.05771 0.00003 0.00262 0.01981 0.02242 0.08014 D8 -3.07996 -0.00000 0.00251 0.01743 0.01994 -3.06003 D9 -2.08133 0.00049 0.00305 0.02502 0.02798 -2.05334 D10 1.06418 0.00046 0.00295 0.02265 0.02550 1.08968 D11 2.23721 -0.00030 0.00267 0.02247 0.02525 2.26246 D12 -0.90047 -0.00033 0.00257 0.02010 0.02276 -0.87770 D13 -2.32171 0.00030 -0.00549 -0.04939 -0.05492 -2.37663 D14 -0.26990 -0.00063 -0.00668 -0.06616 -0.07283 -0.34273 D15 1.82899 -0.00083 -0.00586 -0.06552 -0.07135 1.75764 D16 -0.19568 -0.00008 0.01111 0.04392 0.05487 -0.14081 D17 2.97395 -0.00029 0.00960 0.03056 0.04012 3.01406 D18 -2.18847 0.00045 0.01085 0.05393 0.06480 -2.12366 D19 0.98116 0.00024 0.00934 0.04057 0.05005 1.03121 D20 1.93868 0.00012 0.01093 0.04909 0.05996 1.99864 D21 -1.17488 -0.00009 0.00942 0.03572 0.04521 -1.12968 D22 -0.19591 0.00073 0.00357 0.04361 0.04730 -0.14861 D23 1.80971 -0.00042 0.00169 0.02615 0.02794 1.83765 D24 -2.30774 0.00084 0.00242 0.04198 0.04445 -2.26329 D25 -2.99229 -0.00015 -0.00875 -0.05363 -0.06220 -3.05450 D26 1.17948 -0.00017 -0.00819 -0.05109 -0.05910 1.12038 D27 -0.91556 -0.00014 -0.00840 -0.05135 -0.05956 -0.97512 D28 1.20853 0.00001 -0.00729 -0.05280 -0.06008 1.14845 D29 -0.90288 -0.00001 -0.00673 -0.05025 -0.05697 -0.95986 D30 -2.99792 0.00002 -0.00694 -0.05051 -0.05744 -3.05536 D31 -0.94665 -0.00014 -0.00683 -0.05196 -0.05898 -1.00564 D32 -3.05807 -0.00016 -0.00627 -0.04942 -0.05588 -3.11394 D33 1.13008 -0.00012 -0.00648 -0.04967 -0.05634 1.07374 D34 0.62800 0.00017 0.00706 0.06176 0.06815 0.69615 D35 0.10795 -0.00048 -0.00193 -0.02345 -0.02513 0.08282 D36 -3.06304 -0.00029 -0.00037 -0.00950 -0.00970 -3.07274 D37 1.34558 0.00001 -0.00054 -0.00358 -0.00413 1.34145 D38 -2.86811 0.00017 -0.00073 -0.00231 -0.00305 -2.87115 D39 -0.70400 -0.00007 -0.00079 -0.00581 -0.00661 -0.71060 D40 -1.76758 -0.00013 -0.00205 -0.01696 -0.01900 -1.78658 D41 0.30192 0.00003 -0.00224 -0.01569 -0.01792 0.28400 D42 2.46603 -0.00021 -0.00229 -0.01920 -0.02148 2.44455 D43 -2.06280 0.00012 -0.00512 -0.08001 -0.09165 -2.15445 D44 2.07793 -0.00023 -0.00234 -0.06897 -0.06706 2.01087 D45 -0.00071 -0.00016 -0.00793 0.00571 0.00065 -0.00006 D46 -3.13818 -0.00009 -0.00042 -0.00446 -0.00488 3.14013 D47 0.00033 -0.00011 -0.00034 -0.00550 -0.00584 -0.00551 D48 -0.00084 -0.00005 -0.00030 -0.00187 -0.00217 -0.00301 D49 3.13767 -0.00007 -0.00022 -0.00291 -0.00313 3.13454 D50 1.03928 -0.00001 0.00033 0.00429 0.00461 1.04390 D51 3.13809 0.00006 0.00026 0.00449 0.00475 -3.14035 D52 -1.04361 0.00007 0.00015 0.00381 0.00395 -1.03965 D53 -2.09807 -0.00005 0.00021 0.00171 0.00192 -2.09616 D54 0.00073 0.00002 0.00014 0.00191 0.00205 0.00278 D55 2.10222 0.00002 0.00003 0.00123 0.00126 2.10348 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.662869 0.001800 NO RMS Displacement 0.167574 0.001200 NO Predicted change in Energy=-5.897875D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:16:08 2024, MaxMem= 262144000 cpu: 161.5 elap: 162.1 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159811 -0.350421 -0.390466 2 6 0 0.624600 0.668323 0.604014 3 1 0 -0.690232 -0.798032 -1.270001 4 8 0 -0.806558 -1.116130 0.770676 5 8 0 0.601627 -0.753948 0.913105 6 6 0 1.848025 0.882178 -0.316777 7 8 0 -0.560897 0.919558 -0.109754 8 6 0 0.681214 1.515345 1.855850 9 1 0 0.608456 2.573314 1.600063 10 1 0 1.612545 1.345686 2.400734 11 1 0 -0.163488 1.245536 2.490546 12 8 0 2.641019 -0.028470 -0.512944 13 6 0 2.017511 2.234034 -0.926848 14 1 0 2.410528 2.912560 -0.160262 15 1 0 2.731625 2.179360 -1.745838 16 1 0 1.059010 2.638309 -1.256398 17 6 0 -2.647751 -0.252777 -0.497404 18 6 0 -3.228869 -0.789758 -1.570829 19 1 0 -4.302666 -0.754415 -1.708211 20 1 0 -2.651206 -1.277821 -2.347292 21 6 0 -3.378648 0.443906 0.609839 22 1 0 -3.040023 1.478421 0.706175 23 1 0 -4.450628 0.445868 0.413153 24 1 0 -3.202562 -0.050423 1.568600 25 7 0 2.504203 -2.628083 0.002879 26 1 0 3.229841 -3.055731 0.580100 27 1 0 2.516404 -3.040853 -0.931332 28 1 0 2.616986 -1.568006 -0.036795 29 1 0 1.588544 -2.774564 0.438908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.282751 0.000000 3 H 1.092905 2.718623 0.000000 4 O 1.435043 2.293526 2.068593 0.000000 5 O 2.228182 1.455651 2.537083 1.460974 0.000000 6 C 3.251432 1.546079 3.189747 3.496084 2.396461 7 O 1.431902 1.406410 2.076779 2.231486 2.279983 8 C 3.452013 1.512529 4.123532 3.211811 2.458616 9 H 3.954390 2.149736 4.614090 4.037592 3.397445 10 H 4.284103 2.159412 4.834521 3.817026 2.764681 11 H 3.440926 2.124444 4.312232 2.991482 2.659259 12 O 3.816407 2.408124 3.501798 3.836205 2.592114 13 C 4.130676 2.595224 4.079589 4.698995 3.783939 14 H 4.842247 2.968208 4.961323 5.238953 4.226999 15 H 4.835297 3.499228 4.560744 5.450857 4.495683 16 H 3.821716 2.744210 3.855965 4.656735 4.052573 17 C 1.494970 3.573489 2.173957 2.396538 3.577592 18 C 2.422246 4.658880 2.556413 3.384783 4.565513 19 H 3.431793 5.625702 3.639178 4.300987 5.560880 20 H 2.629353 4.819604 2.288269 3.626374 4.635251 21 C 2.560235 4.009538 3.507676 3.012512 4.167663 22 H 2.842971 3.754485 3.822176 3.424065 4.276436 23 H 3.479850 5.083685 4.303589 3.980817 5.216779 24 H 2.846185 4.011756 3.863725 2.741030 3.923833 25 N 4.332143 3.841947 3.895346 3.719765 2.821469 26 H 5.246879 4.544934 4.887438 4.482286 3.509502 27 H 4.587539 4.437814 3.927780 4.200413 3.506887 28 H 3.983942 3.062908 3.612665 3.546386 2.372061 29 H 3.757364 3.579094 3.466968 2.932062 2.298207 6 7 8 9 10 6 C 0.000000 7 O 2.418091 0.000000 8 C 2.546106 2.400292 0.000000 9 H 2.840906 2.650618 1.090881 0.000000 10 H 2.766795 3.347833 1.092273 1.776609 0.000000 11 H 3.472647 2.650615 1.090485 1.775346 1.781120 12 O 1.223356 3.363568 3.440259 3.919871 3.381653 13 C 1.492791 3.007271 3.169481 2.913043 3.467846 14 H 2.112666 3.578265 3.001241 2.541908 3.106537 15 H 2.122651 3.886461 4.197292 3.982222 4.375089 16 H 2.142295 2.625452 3.330145 2.892506 3.918148 17 C 4.640339 2.424788 4.443655 4.794689 5.394850 18 C 5.490252 3.489208 5.687212 6.007485 6.616096 19 H 6.515023 4.399782 6.534019 6.792465 7.502238 20 H 5.388104 3.768878 6.047578 6.406110 6.899718 21 C 5.326238 2.946825 4.379841 4.627302 5.378896 22 H 5.029408 2.669107 3.894961 3.912701 4.953336 23 H 6.355800 3.953203 5.436999 5.615079 6.443773 24 H 5.471089 3.276602 4.197363 4.626969 5.082009 25 N 3.585342 4.689699 4.891296 5.761891 4.726055 26 H 4.268598 5.536110 5.386814 6.292705 5.030191 27 H 4.026733 5.082286 5.647587 6.447255 5.582235 28 H 2.583233 4.036365 4.103215 4.885082 3.929382 29 H 3.743014 4.309021 4.608068 5.559555 4.563528 11 12 13 14 15 11 H 0.000000 12 O 4.302244 0.000000 13 C 4.172824 2.383066 0.000000 14 H 4.053555 2.971055 1.096592 0.000000 15 H 5.215425 2.530366 1.087977 1.776157 0.000000 16 H 4.180180 3.188603 1.091222 1.761626 1.802173 17 C 4.164655 5.293547 5.304085 5.976555 6.034200 18 C 5.480306 6.012842 6.089543 6.892000 6.661365 19 H 6.225927 7.083109 7.034628 7.804475 7.621660 20 H 5.996729 5.738759 6.012296 6.925572 6.425630 21 C 3.810109 6.141675 5.889354 6.340495 6.774692 22 H 3.393033 6.002600 5.368087 5.702278 6.309961 23 H 4.830590 7.167573 6.843241 7.313606 7.697467 24 H 3.430082 6.203284 6.220543 6.578374 7.153461 25 N 5.320713 2.653823 4.974077 5.543836 5.120668 26 H 5.802188 3.271967 5.632251 6.069589 5.750164 27 H 6.104441 3.043851 5.298429 6.004072 5.287756 28 H 4.694093 1.611666 3.950579 4.487020 4.120282 29 H 4.841491 3.091077 5.209160 5.777373 5.533635 16 17 18 19 20 16 H 0.000000 17 C 4.761778 0.000000 18 C 5.498765 1.333525 0.000000 19 H 6.360997 2.111028 1.083127 0.000000 20 H 5.503801 2.114902 1.083880 1.846537 0.000000 21 C 5.290658 1.498521 2.509915 2.768237 3.498305 22 H 4.690320 2.144651 3.219479 3.522653 4.131793 23 H 6.160382 2.137191 2.637357 2.441877 3.718748 24 H 5.776754 2.148752 3.225418 3.527510 4.140617 25 N 5.604395 5.695172 6.222870 7.264429 5.824496 26 H 6.364536 6.600276 7.174682 8.201896 6.805681 27 H 5.872184 5.884739 6.203592 7.234021 5.640693 28 H 4.648420 5.446048 6.093682 7.164995 5.759900 29 H 5.696811 5.018195 5.584440 6.587677 5.289483 21 22 23 24 25 21 C 0.000000 22 H 1.092781 0.000000 23 H 1.089876 1.772521 0.000000 24 H 1.092973 1.762827 1.771731 0.000000 25 N 6.664342 6.935160 7.614931 6.454686 0.000000 26 H 7.477999 7.738580 8.442669 7.168320 1.021087 27 H 7.019287 7.347050 7.905973 6.920903 1.021410 28 H 6.357166 6.467957 7.362697 6.224748 1.066797 29 H 5.921213 6.291498 6.844227 5.625997 1.024699 26 27 28 29 26 H 0.000000 27 H 1.671419 0.000000 28 H 1.723217 1.726149 0.000000 29 H 1.671181 1.676124 1.655224 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.44D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196116 0.380949 -0.345833 2 6 0 -0.654790 -0.697712 0.442576 3 1 0 0.778112 0.940748 -1.186273 4 8 0 0.805898 1.015361 0.880788 5 8 0 -0.615026 0.677638 0.917707 6 6 0 -1.838247 -0.769213 -0.549733 7 8 0 0.556962 -0.896267 -0.243151 8 6 0 -0.788459 -1.683098 1.582265 9 1 0 -0.727102 -2.705603 1.207111 10 1 0 -1.740284 -1.552776 2.101981 11 1 0 0.031382 -1.512333 2.280733 12 8 0 -2.600994 0.179417 -0.671873 13 6 0 -2.008712 -2.035549 -1.321589 14 1 0 -2.451951 -2.787866 -0.658210 15 1 0 -2.682393 -1.866240 -2.158955 16 1 0 -1.044976 -2.424655 -1.654115 17 6 0 2.684921 0.255840 -0.398194 18 6 0 3.327240 0.898282 -1.374402 19 1 0 4.405248 0.849887 -1.467785 20 1 0 2.797368 1.489173 -2.112562 21 6 0 3.347776 -0.584935 0.650275 22 1 0 2.982357 -1.613988 0.609181 23 1 0 4.427474 -0.593223 0.501911 24 1 0 3.137980 -0.201183 1.651929 25 7 0 -2.431319 2.696409 0.151983 26 1 0 -3.173565 3.073473 0.743178 27 1 0 -2.390766 3.215503 -0.726752 28 1 0 -2.565402 1.651674 -0.017152 29 1 0 -1.534041 2.765968 0.641946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0684573 0.5325747 0.4539079 Leave Link 202 at Fri Aug 2 18:16:09 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.5633174414 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0449220780 Hartrees. Nuclear repulsion after empirical dispersion term = 907.5183953634 Hartrees. Leave Link 301 at Fri Aug 2 18:16:09 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.13D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:16:21 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:16:23 2024, MaxMem= 262144000 cpu: 1.5 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998603 -0.050045 -0.007863 0.015023 Ang= -6.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.138907650510 Leave Link 401 at Fri Aug 2 18:16:41 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -669.981724764282 DIIS: error= 1.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -669.981724764282 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-02 BMatP= 4.21D-02 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.02D-03 MaxDP=4.23D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 5.99D-03 CP: 1.02D+00 E= -669.669409763226 Delta-E= 0.312315001055 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.99D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -669.981724764282 IErMin= 1 ErrMin= 1.55D-02 ErrMax= 1.99D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-01 BMatP= 4.21D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D+00 0.788D-01 Coeff: 0.921D+00 0.788D-01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=5.07D-03 MaxDP=5.24D-01 DE= 3.12D-01 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-03 CP: 1.11D+00 3.52D-01 E= -670.036648610120 Delta-E= -0.367238846894 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.036648610120 IErMin= 3 ErrMin= 2.23D-03 ErrMax= 2.23D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-03 BMatP= 4.21D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02 0.848D-01 0.912D+00 Coeff: 0.292D-02 0.848D-01 0.912D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.59D-03 MaxDP=2.00D-01 DE=-3.67D-01 OVMax= 2.36D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 7.59D-04 CP: 1.07D+00 3.77D-01 8.66D-01 E= -670.039051272155 Delta-E= -0.002402662035 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.039051272155 IErMin= 4 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-03 BMatP= 5.57D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.422D-01 0.559D+00 0.422D+00 Coeff: -0.235D-01 0.422D-01 0.559D+00 0.422D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.70D-04 MaxDP=4.99D-02 DE=-2.40D-03 OVMax= 1.34D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.42D-04 CP: 1.08D+00 3.90D-01 8.88D-01 6.40D-01 E= -670.041201994649 Delta-E= -0.002150722494 Rises=F Damp=F DIIS: error= 6.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.041201994649 IErMin= 5 ErrMin= 6.47D-04 ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-04 BMatP= 3.06D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.120D-01 0.220D+00 0.256D+00 0.523D+00 Coeff: -0.116D-01 0.120D-01 0.220D+00 0.256D+00 0.523D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.49D-02 DE=-2.15D-03 OVMax= 3.07D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.20D-05 CP: 1.08D+00 3.84D-01 8.98D-01 6.24D-01 5.94D-01 E= -670.041381999389 Delta-E= -0.000180004741 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.041381999389 IErMin= 6 ErrMin= 2.26D-04 ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-05 BMatP= 2.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.126D-02 0.559D-01 0.964D-01 0.308D+00 0.542D+00 Coeff: -0.361D-02 0.126D-02 0.559D-01 0.964D-01 0.308D+00 0.542D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=7.91D-03 DE=-1.80D-04 OVMax= 8.41D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.08D+00 3.85D-01 8.94D-01 6.47D-01 6.70D-01 CP: 6.56D-01 E= -670.041401918784 Delta-E= -0.000019919394 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.041401918784 IErMin= 7 ErrMin= 6.56D-05 ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-06 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02-0.287D-03 0.131D-01 0.329D-01 0.130D+00 0.307D+00 Coeff-Com: 0.519D+00 Coeff: -0.106D-02-0.287D-03 0.131D-01 0.329D-01 0.130D+00 0.307D+00 Coeff: 0.519D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=5.86D-04 DE=-1.99D-05 OVMax= 2.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.81D-06 CP: 1.08D+00 3.85D-01 8.94D-01 6.50D-01 6.74D-01 CP: 6.85D-01 6.64D-01 E= -670.041403708784 Delta-E= -0.000001790000 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.041403708784 IErMin= 8 ErrMin= 1.59D-05 ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03-0.237D-03-0.485D-03 0.493D-02 0.289D-01 0.928D-01 Coeff-Com: 0.264D+00 0.611D+00 Coeff: -0.161D-03-0.237D-03-0.485D-03 0.493D-02 0.289D-01 0.928D-01 Coeff: 0.264D+00 0.611D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=8.74D-04 DE=-1.79D-06 OVMax= 8.30D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.08D+00 3.85D-01 8.94D-01 6.48D-01 6.75D-01 CP: 6.84D-01 6.64D-01 7.80D-01 E= -670.041403856767 Delta-E= -0.000000147983 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.041403856767 IErMin= 9 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-06-0.916D-04-0.110D-02 0.922D-04 0.448D-02 0.206D-01 Coeff-Com: 0.824D-01 0.272D+00 0.621D+00 Coeff: -0.146D-06-0.916D-04-0.110D-02 0.922D-04 0.448D-02 0.206D-01 Coeff: 0.824D-01 0.272D+00 0.621D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=1.74D-04 DE=-1.48D-07 OVMax= 3.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.08D+00 3.85D-01 8.94D-01 6.48D-01 6.74D-01 CP: 6.91D-01 6.80D-01 7.27D-01 7.78D-01 E= -670.041403861809 Delta-E= -0.000000005042 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.041403861809 IErMin=10 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.157D-04-0.683D-03-0.799D-03-0.187D-02-0.158D-02 Coeff-Com: 0.120D-01 0.833D-01 0.434D+00 0.476D+00 Coeff: 0.229D-04-0.157D-04-0.683D-03-0.799D-03-0.187D-02-0.158D-02 Coeff: 0.120D-01 0.833D-01 0.434D+00 0.476D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=8.31D-05 DE=-5.04D-09 OVMax= 1.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.08D+00 3.85D-01 8.94D-01 6.49D-01 6.75D-01 CP: 6.90D-01 6.86D-01 7.51D-01 7.96D-01 6.88D-01 E= -670.041403866102 Delta-E= -0.000000004293 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.041403866102 IErMin=11 ErrMin= 6.13D-07 ErrMax= 6.13D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-10 BMatP= 5.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.784D-06-0.223D-03-0.370D-03-0.119D-02-0.245D-02 Coeff-Com: -0.134D-02 0.169D-01 0.157D+00 0.224D+00 0.608D+00 Coeff: 0.110D-04-0.784D-06-0.223D-03-0.370D-03-0.119D-02-0.245D-02 Coeff: -0.134D-02 0.169D-01 0.157D+00 0.224D+00 0.608D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.75D-05 DE=-4.29D-09 OVMax= 3.36D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.49D-08 CP: 1.08D+00 3.85D-01 8.94D-01 6.49D-01 6.75D-01 CP: 6.90D-01 6.83D-01 7.61D-01 8.11D-01 6.77D-01 CP: 7.75D-01 E= -670.041403866230 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.041403866230 IErMin=12 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-05 0.181D-05-0.284D-04-0.967D-04-0.414D-03-0.119D-02 Coeff-Com: -0.242D-02-0.211D-02 0.268D-01 0.550D-01 0.314D+00 0.610D+00 Coeff: 0.301D-05 0.181D-05-0.284D-04-0.967D-04-0.414D-03-0.119D-02 Coeff: -0.242D-02-0.211D-02 0.268D-01 0.550D-01 0.314D+00 0.610D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.79D-06 DE=-1.28D-10 OVMax= 1.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 1.08D+00 3.85D-01 8.94D-01 6.49D-01 6.75D-01 CP: 6.90D-01 6.83D-01 7.60D-01 8.19D-01 6.77D-01 CP: 7.93D-01 8.10D-01 E= -670.041403866258 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -670.041403866258 IErMin=13 ErrMin= 6.53D-08 ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-06 0.903D-06 0.795D-05-0.954D-05-0.830D-04-0.309D-03 Coeff-Com: -0.939D-03-0.248D-02-0.305D-02 0.254D-02 0.791D-01 0.282D+00 Coeff-Com: 0.643D+00 Coeff: 0.425D-06 0.903D-06 0.795D-05-0.954D-05-0.830D-04-0.309D-03 Coeff: -0.939D-03-0.248D-02-0.305D-02 0.254D-02 0.791D-01 0.282D+00 Coeff: 0.643D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.26D-06 DE=-2.80D-11 OVMax= 7.70D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.08D+00 3.85D-01 8.94D-01 6.49D-01 6.75D-01 CP: 6.90D-01 6.83D-01 7.60D-01 8.18D-01 6.81D-01 CP: 8.06D-01 8.61D-01 7.74D-01 E= -670.041403866248 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -670.041403866258 IErMin=14 ErrMin= 3.86D-08 ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-06 0.279D-06 0.745D-05 0.581D-05 0.680D-07-0.356D-04 Coeff-Com: -0.237D-03-0.108D-02-0.449D-02-0.470D-02 0.649D-02 0.878D-01 Coeff-Com: 0.379D+00 0.537D+00 Coeff: -0.107D-06 0.279D-06 0.745D-05 0.581D-05 0.680D-07-0.356D-04 Coeff: -0.237D-03-0.108D-02-0.449D-02-0.470D-02 0.649D-02 0.878D-01 Coeff: 0.379D+00 0.537D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=4.93D-07 DE= 9.55D-12 OVMax= 4.00D-07 SCF Done: E(RB3LYP) = -670.041403866 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0039 KE= 6.674697792114D+02 PE=-3.367853911773D+03 EE= 1.122824333332D+03 Leave Link 502 at Fri Aug 2 18:23:34 2024, MaxMem= 262144000 cpu: 411.4 elap: 413.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:23:39 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:23:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:25:01 2024, MaxMem= 262144000 cpu: 80.9 elap: 81.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.60041347D+00 2.14513962D+00-2.23854649D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223550 0.001387576 0.005517350 2 6 0.003235389 -0.001418538 0.002562768 3 1 -0.000266012 -0.000416716 -0.001614913 4 8 0.003124568 0.000588014 -0.002587997 5 8 -0.004795103 0.001674128 -0.000197521 6 6 0.000596847 0.000387166 -0.000033837 7 8 -0.001193445 -0.002659667 -0.003258371 8 6 0.000200168 0.000536417 0.001389342 9 1 -0.000534407 -0.000037880 0.000045480 10 1 -0.000081504 -0.000342579 -0.000120790 11 1 0.000108235 0.000068941 0.000055602 12 8 0.001150552 0.002422915 -0.000004969 13 6 0.000220481 -0.001023498 0.000732015 14 1 0.000081447 0.000015325 -0.000323341 15 1 0.000117058 0.000729779 -0.000418359 16 1 0.000012711 -0.000300381 -0.000064002 17 6 -0.000598156 -0.001187967 -0.002697473 18 6 0.000604344 0.000102751 0.000425275 19 1 -0.000093171 -0.000016259 0.000071049 20 1 -0.000105709 -0.000098917 -0.000422629 21 6 -0.000581698 0.000737031 0.001043331 22 1 -0.000026928 0.000019680 0.000158474 23 1 0.000098100 0.000105103 0.000338231 24 1 0.000022644 0.000088331 0.000204739 25 7 -0.002364749 -0.000917999 0.007466543 26 1 0.000183488 -0.000695712 -0.000700337 27 1 0.000879018 0.001862406 0.000407887 28 1 -0.000398168 -0.000309452 -0.007349286 29 1 0.000627550 -0.001299997 -0.000624261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466543 RMS 0.001746510 Leave Link 716 at Fri Aug 2 18:25:01 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007265448 RMS 0.001040016 Search for a local minimum. Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10400D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.02D-03 DEPred=-5.90D-04 R=-1.73D+00 Trust test=-1.73D+00 RLast= 4.72D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00251 0.00323 0.00624 0.00856 Eigenvalues --- 0.00948 0.01106 0.01165 0.01382 0.01497 Eigenvalues --- 0.02161 0.02298 0.03115 0.03117 0.04042 Eigenvalues --- 0.05606 0.05693 0.05862 0.06160 0.07331 Eigenvalues --- 0.07364 0.07423 0.07650 0.07870 0.08204 Eigenvalues --- 0.08735 0.09763 0.10322 0.10746 0.11016 Eigenvalues --- 0.15240 0.15717 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16139 0.16312 Eigenvalues --- 0.16513 0.19432 0.20032 0.21774 0.24353 Eigenvalues --- 0.24990 0.25212 0.28381 0.28600 0.30973 Eigenvalues --- 0.32439 0.33216 0.34131 0.34639 0.34897 Eigenvalues --- 0.34920 0.34943 0.34983 0.35107 0.35145 Eigenvalues --- 0.35227 0.35348 0.35425 0.35930 0.36449 Eigenvalues --- 0.36546 0.36666 0.39784 0.41384 0.42168 Eigenvalues --- 0.43390 0.44080 0.44154 0.44637 0.61179 Eigenvalues --- 0.95841 RFO step: Lambda=-5.05596506D-04 EMin= 2.23964466D-03 Quartic linear search produced a step of -0.74983. Iteration 1 RMS(Cart)= 0.11386472 RMS(Int)= 0.01291667 Iteration 2 RMS(Cart)= 0.04989865 RMS(Int)= 0.00199678 Iteration 3 RMS(Cart)= 0.00286017 RMS(Int)= 0.00029622 Iteration 4 RMS(Cart)= 0.00000784 RMS(Int)= 0.00029618 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029618 ITry= 1 IFail=0 DXMaxC= 6.59D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06529 0.00136 0.00221 0.00068 0.00289 2.06818 R2 2.71184 -0.00166 -0.00606 0.00234 -0.00381 2.70803 R3 2.70590 -0.00141 -0.00190 0.00028 -0.00177 2.70413 R4 2.82508 0.00072 0.00451 -0.00325 0.00126 2.82635 R5 2.75078 -0.00166 -0.00495 0.00259 -0.00220 2.74858 R6 2.92167 0.00154 0.00850 -0.00617 0.00234 2.92400 R7 2.65773 0.00225 -0.00217 0.00463 0.00246 2.66019 R8 2.85827 0.00125 0.00742 -0.00494 0.00248 2.86074 R9 2.76084 -0.00231 -0.00665 0.00158 -0.00500 2.75584 R10 2.31181 -0.00056 0.00192 -0.00348 -0.00156 2.31025 R11 2.82097 -0.00045 0.00124 -0.00350 -0.00226 2.81870 R12 2.06147 -0.00001 0.00109 -0.00194 -0.00086 2.06061 R13 2.06410 -0.00008 0.00113 -0.00194 -0.00082 2.06328 R14 2.06072 -0.00007 0.00070 -0.00117 -0.00047 2.06024 R15 3.04561 0.00113 -0.02457 0.02533 0.00076 3.04637 R16 2.07226 -0.00019 0.00170 -0.00290 -0.00120 2.07106 R17 2.05598 0.00036 0.00127 -0.00108 0.00019 2.05617 R18 2.06211 -0.00010 0.00015 -0.00062 -0.00047 2.06164 R19 2.52000 -0.00023 0.00055 -0.00171 -0.00116 2.51884 R20 2.83179 0.00197 0.00780 -0.00653 0.00126 2.83306 R21 2.04681 0.00008 0.00268 -0.00391 -0.00122 2.04559 R22 2.04824 0.00029 0.00262 -0.00343 -0.00081 2.04743 R23 2.06506 0.00002 0.00109 -0.00161 -0.00052 2.06454 R24 2.05957 -0.00016 0.00101 -0.00198 -0.00097 2.05860 R25 2.06542 0.00014 0.00084 -0.00110 -0.00026 2.06516 R26 1.92957 0.00003 -0.00061 0.00049 -0.00012 1.92946 R27 1.93019 -0.00112 -0.00088 -0.00000 -0.00088 1.92930 R28 2.01595 0.00138 0.00863 -0.00810 0.00054 2.01649 R29 1.93640 -0.00064 -0.00286 0.00288 0.00002 1.93642 A1 1.90378 0.00006 0.00927 -0.01008 -0.00079 1.90299 A2 1.91910 -0.00018 0.00433 -0.00653 -0.00216 1.91693 A3 1.97885 -0.00056 -0.00753 0.00483 -0.00268 1.97617 A4 1.78407 -0.00023 0.00114 0.00263 0.00396 1.78803 A5 1.91530 0.00042 -0.00352 0.00421 0.00060 1.91591 A6 1.95238 0.00051 -0.00252 0.00431 0.00170 1.95408 A7 1.84845 0.00061 0.00972 -0.00666 0.00305 1.85150 A8 1.84315 -0.00134 -0.00156 -0.00542 -0.00663 1.83652 A9 1.95197 0.00012 -0.00119 0.00032 -0.00105 1.95092 A10 1.91776 0.00005 0.00849 -0.00933 -0.00086 1.91691 A11 1.96691 0.00001 -0.01461 0.01921 0.00466 1.97157 A12 1.93003 0.00048 0.00043 -0.00013 0.00015 1.93018 A13 1.75572 0.00117 0.01552 -0.01325 0.00279 1.75851 A14 1.80980 0.00094 0.01306 -0.00670 0.00728 1.81707 A15 2.10072 -0.00058 0.00431 -0.00666 -0.00232 2.09840 A16 2.04710 0.00032 -0.00047 0.00041 -0.00004 2.04706 A17 2.13528 0.00026 -0.00404 0.00642 0.00240 2.13768 A18 1.86881 0.00048 0.00601 0.00034 0.00685 1.87566 A19 1.92469 0.00009 -0.00217 0.00259 0.00042 1.92510 A20 1.93671 -0.00040 0.00222 -0.00429 -0.00207 1.93464 A21 1.89037 0.00014 -0.00273 0.00420 0.00147 1.89184 A22 1.90126 0.00036 0.00185 0.00084 0.00268 1.90394 A23 1.90156 -0.00021 0.00076 -0.00255 -0.00178 1.89978 A24 1.90890 0.00001 0.00004 -0.00080 -0.00076 1.90814 A25 2.28370 -0.00317 0.00934 -0.02613 -0.01679 2.26691 A26 1.89161 0.00026 0.00117 0.00082 0.00200 1.89361 A27 1.91415 0.00114 0.00592 -0.00237 0.00355 1.91771 A28 1.93820 -0.00062 -0.00098 -0.00277 -0.00375 1.93446 A29 1.89872 -0.00051 -0.00407 0.00332 -0.00075 1.89798 A30 1.87202 0.00009 -0.00164 0.00241 0.00076 1.87278 A31 1.94746 -0.00037 -0.00065 -0.00110 -0.00174 1.94572 A32 2.05444 0.00064 -0.00115 0.00441 0.00326 2.05770 A33 2.05213 -0.00135 -0.00304 -0.00120 -0.00424 2.04789 A34 2.17661 0.00071 0.00419 -0.00320 0.00098 2.17760 A35 2.11880 -0.00030 -0.00113 -0.00023 -0.00136 2.11744 A36 2.12436 0.00048 0.00143 0.00076 0.00219 2.12655 A37 2.04002 -0.00018 -0.00030 -0.00054 -0.00084 2.03918 A38 1.93277 0.00008 0.00102 -0.00156 -0.00054 1.93224 A39 1.92541 0.00045 0.00297 -0.00168 0.00129 1.92670 A40 1.93832 0.00006 0.00062 -0.00141 -0.00079 1.93753 A41 1.89546 -0.00019 -0.00217 0.00267 0.00050 1.89596 A42 1.87644 -0.00021 -0.00125 0.00069 -0.00056 1.87589 A43 1.89398 -0.00023 -0.00142 0.00150 0.00008 1.89406 A44 1.91697 -0.00055 -0.00889 0.00579 -0.00428 1.91269 A45 1.94128 0.00110 -0.00008 -0.00238 -0.00302 1.93827 A46 1.91199 0.00037 0.00729 -0.00286 0.00475 1.91674 A47 1.94582 -0.00345 -0.01055 0.00598 -0.00472 1.94110 A48 1.91994 -0.00013 -0.00133 0.00210 0.00197 1.92191 A49 1.82590 0.00283 0.01462 -0.00942 0.00597 1.83187 A50 3.04094 0.00144 0.05771 0.02079 0.07917 3.12012 A51 2.87410 0.00727 0.25437 0.05890 0.31310 3.18720 D1 1.24849 0.00069 0.04274 -0.02616 0.01655 1.26504 D2 -0.78282 0.00098 0.03332 -0.01587 0.01738 -0.76544 D3 -2.85714 0.00032 0.03717 -0.02409 0.01305 -2.84409 D4 -1.42884 -0.00105 -0.01218 -0.00776 -0.01994 -1.44878 D5 0.59137 -0.00117 0.00087 -0.02065 -0.01974 0.57163 D6 2.63931 -0.00057 -0.00372 -0.01231 -0.01602 2.62329 D7 0.08014 0.00007 -0.01681 0.01744 0.00062 0.08076 D8 -3.06003 0.00002 -0.01495 0.01356 -0.00138 -3.06141 D9 -2.05334 0.00006 -0.02098 0.02400 0.00307 -2.05027 D10 1.08968 0.00001 -0.01912 0.02012 0.00106 1.09074 D11 2.26246 -0.00019 -0.01893 0.01595 -0.00304 2.25941 D12 -0.87770 -0.00024 -0.01707 0.01207 -0.00505 -0.88276 D13 -2.37663 0.00058 0.04118 -0.04428 -0.00311 -2.37974 D14 -0.34273 0.00030 0.05461 -0.06037 -0.00574 -0.34847 D15 1.75764 0.00010 0.05350 -0.06375 -0.01027 1.74737 D16 -0.14081 -0.00092 -0.04114 -0.01031 -0.05137 -0.19217 D17 3.01406 -0.00097 -0.03008 -0.02470 -0.05472 2.95934 D18 -2.12366 0.00030 -0.04859 0.00381 -0.04484 -2.16851 D19 1.03121 0.00025 -0.03753 -0.01057 -0.04820 0.98301 D20 1.99864 -0.00036 -0.04496 -0.00280 -0.04774 1.95090 D21 -1.12968 -0.00041 -0.03390 -0.01719 -0.05110 -1.18077 D22 -0.14861 0.00036 -0.03547 0.05090 0.01536 -0.13324 D23 1.83765 0.00039 -0.02095 0.03604 0.01508 1.85274 D24 -2.26329 0.00077 -0.03333 0.05389 0.02055 -2.24275 D25 -3.05450 0.00092 0.04664 -0.03712 0.00940 -3.04509 D26 1.12038 0.00067 0.04431 -0.03707 0.00712 1.12750 D27 -0.97512 0.00081 0.04466 -0.03616 0.00838 -0.96674 D28 1.14845 0.00005 0.04505 -0.04209 0.00297 1.15142 D29 -0.95986 -0.00020 0.04272 -0.04204 0.00069 -0.95917 D30 -3.05536 -0.00006 0.04307 -0.04113 0.00194 -3.05341 D31 -1.00564 -0.00038 0.04423 -0.04377 0.00058 -1.00506 D32 -3.11394 -0.00063 0.04190 -0.04372 -0.00170 -3.11565 D33 1.07374 -0.00049 0.04225 -0.04280 -0.00044 1.07330 D34 0.69615 -0.00030 -0.05110 0.04538 -0.00529 0.69086 D35 0.08282 -0.00085 0.01884 -0.03063 -0.01177 0.07104 D36 -3.07274 -0.00079 0.00727 -0.01554 -0.00826 -3.08100 D37 1.34145 -0.00007 0.00310 -0.00149 0.00159 1.34304 D38 -2.87115 0.00012 0.00228 0.00165 0.00392 -2.86724 D39 -0.71060 0.00002 0.00495 -0.00332 0.00161 -0.70899 D40 -1.78658 -0.00011 0.01425 -0.01608 -0.00181 -1.78839 D41 0.28400 0.00008 0.01344 -0.01294 0.00052 0.28452 D42 2.44455 -0.00002 0.01611 -0.01791 -0.00179 2.44276 D43 -2.15445 -0.00055 0.06872 -0.02325 0.04665 -2.10780 D44 2.01087 0.00099 0.05028 -0.03599 0.01238 2.02325 D45 -0.00006 0.00010 -0.00049 -0.05280 -0.05254 -0.05260 D46 3.14013 -0.00008 0.00366 -0.00560 -0.00195 3.13818 D47 -0.00551 -0.00012 0.00438 -0.00753 -0.00315 -0.00866 D48 -0.00301 -0.00002 0.00163 -0.00141 0.00022 -0.00279 D49 3.13454 -0.00007 0.00235 -0.00334 -0.00098 3.13356 D50 1.04390 -0.00004 -0.00346 0.00535 0.00189 1.04579 D51 -3.14035 0.00007 -0.00356 0.00657 0.00301 -3.13733 D52 -1.03965 0.00013 -0.00297 0.00642 0.00345 -1.03620 D53 -2.09616 -0.00009 -0.00144 0.00116 -0.00027 -2.09643 D54 0.00278 0.00002 -0.00154 0.00239 0.00085 0.00364 D55 2.10348 0.00008 -0.00094 0.00224 0.00129 2.10477 Item Value Threshold Converged? Maximum Force 0.007265 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.658712 0.001800 NO RMS Displacement 0.158071 0.001200 NO Predicted change in Energy=-4.051182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:27:41 2024, MaxMem= 262144000 cpu: 159.4 elap: 160.0 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199968 -0.324908 -0.479230 2 6 0 0.626392 0.607038 0.537867 3 1 0 -0.767610 -0.722131 -1.402848 4 8 0 -0.824978 -1.171775 0.614284 5 8 0 0.586466 -0.831247 0.750629 6 6 0 1.838272 0.869989 -0.387544 7 8 0 -0.568164 0.913640 -0.140873 8 6 0 0.705866 1.366234 1.845160 9 1 0 0.636069 2.439294 1.664318 10 1 0 1.642942 1.151593 2.362782 11 1 0 -0.131369 1.059570 2.472539 12 8 0 2.643811 -0.021060 -0.614968 13 6 0 1.975059 2.239421 -0.962692 14 1 0 2.362147 2.906478 -0.184028 15 1 0 2.679601 2.223803 -1.791721 16 1 0 1.004005 2.629628 -1.270934 17 6 0 -2.689166 -0.196904 -0.532488 18 6 0 -3.315889 -0.652503 -1.617062 19 1 0 -4.392388 -0.590785 -1.712472 20 1 0 -2.776120 -1.096398 -2.444996 21 6 0 -3.368195 0.436734 0.644368 22 1 0 -3.007131 1.456688 0.795684 23 1 0 -4.445945 0.468549 0.488937 24 1 0 -3.166047 -0.122469 1.561273 25 7 0 2.603275 -2.574750 0.191762 26 1 0 3.435282 -2.798004 0.739861 27 1 0 2.518875 -3.231557 -0.585288 28 1 0 2.632684 -1.566464 -0.156312 29 1 0 1.771020 -2.624740 0.787483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288799 0.000000 3 H 1.094436 2.734283 0.000000 4 O 1.433029 2.297061 2.067436 0.000000 5 O 2.227168 1.454485 2.546152 1.458329 0.000000 6 C 3.266051 1.547314 3.218122 3.502193 2.399304 7 O 1.430966 1.407712 2.075598 2.232749 2.274329 8 C 3.448907 1.513840 4.133033 3.209366 2.457881 9 H 3.950525 2.150848 4.623033 4.034483 3.396134 10 H 4.282432 2.158757 4.847842 3.813911 2.765291 11 H 3.430980 2.126486 4.312526 2.985482 2.656209 12 O 3.858158 2.406972 3.570721 3.855866 2.598832 13 C 4.109783 2.595236 4.060389 4.686503 3.780563 14 H 4.818471 2.970084 4.944462 5.237100 4.242312 15 H 4.823859 3.500939 4.551154 5.440669 4.492003 16 H 3.770090 2.739566 3.793456 4.620594 4.029729 17 C 1.495638 3.575599 2.173883 2.395966 3.574709 18 C 2.424685 4.666019 2.558214 3.384255 4.567962 19 H 3.432655 5.629116 3.640348 4.298576 5.560007 20 H 2.635088 4.834899 2.293526 3.629301 4.646430 21 C 2.558081 3.999634 3.506723 3.009345 4.154324 22 H 2.839952 3.740436 3.820504 3.421040 4.260354 23 H 3.478978 5.074463 4.304267 3.977156 5.204143 24 H 2.840792 3.995264 3.859807 2.734673 3.903955 25 N 4.469528 3.761866 4.163874 3.728242 2.723905 26 H 5.393323 4.418708 5.154101 4.561821 3.461792 27 H 4.721191 4.424679 4.215045 4.106462 3.358626 28 H 4.041653 3.038290 3.718703 3.564411 2.355864 29 H 3.964916 3.437568 3.855142 2.979985 2.149685 6 7 8 9 10 6 C 0.000000 7 O 2.419439 0.000000 8 C 2.552170 2.402566 0.000000 9 H 2.849237 2.652643 1.090428 0.000000 10 H 2.771597 3.348716 1.091840 1.777588 0.000000 11 H 3.477858 2.653678 1.090234 1.773646 1.780082 12 O 1.222531 3.378640 3.425266 3.908902 3.353185 13 C 1.491593 2.983464 3.202707 2.955338 3.514604 14 H 2.112617 3.544007 3.038621 2.571768 3.175392 15 H 2.124231 3.871666 4.225868 4.020779 4.414090 16 H 2.138389 2.587155 3.375662 2.964340 3.974509 17 C 4.653704 2.425968 4.429770 4.778357 5.382211 18 C 5.513172 3.490262 5.677745 5.995384 6.609381 19 H 6.535320 4.399762 6.517581 6.772700 7.487909 20 H 5.421476 3.771513 6.049316 6.405515 6.906251 21 C 5.325397 2.946900 4.347855 4.591805 5.345602 22 H 5.022168 2.668446 3.859525 3.872073 4.916509 23 H 6.357732 3.953727 5.402438 5.576040 6.407214 24 H 5.461325 3.274114 4.157949 4.585775 5.039050 25 N 3.575899 4.726260 4.676029 5.583813 4.418281 26 H 4.156400 5.529880 5.100224 6.009951 4.630947 27 H 4.162332 5.187482 5.507610 6.384688 5.354473 28 H 2.573104 4.049269 4.039707 4.831901 3.835786 29 H 3.687593 4.342091 4.263931 5.263212 4.093735 11 12 13 14 15 11 H 0.000000 12 O 4.289765 0.000000 13 C 4.198796 2.382838 0.000000 14 H 4.084855 2.972460 1.095956 0.000000 15 H 5.238406 2.534845 1.088078 1.775246 0.000000 16 H 4.215181 3.185185 1.090972 1.761408 1.800981 17 C 4.141406 5.336513 5.279749 5.938701 6.022387 18 C 5.458680 6.076259 6.065109 6.852738 6.652032 19 H 6.196311 7.144032 7.008324 7.758268 7.611912 20 H 5.985403 5.820739 5.991545 6.894692 6.419922 21 C 3.769241 6.159522 5.863674 6.294656 6.760472 22 H 3.352544 6.008895 5.341046 5.647200 6.294605 23 H 4.785347 7.191868 6.817074 7.262678 7.684772 24 H 3.381847 6.204898 6.195150 6.540758 7.135766 25 N 5.088074 2.678394 4.990357 5.499384 5.192894 26 H 5.532092 3.189578 5.514217 5.877611 5.674373 27 H 5.898124 3.213064 5.510878 6.153133 5.589478 28 H 4.631079 1.612068 3.945565 4.481201 4.128303 29 H 4.475783 3.083470 5.173472 5.646914 5.566524 16 17 18 19 20 16 H 0.000000 17 C 4.708939 0.000000 18 C 5.436329 1.332911 0.000000 19 H 6.299768 2.109139 1.082480 0.000000 20 H 5.436087 2.115263 1.083452 1.845144 0.000000 21 C 5.252933 1.499189 2.510625 2.767573 3.499317 22 H 4.662179 2.144647 3.219528 3.521637 4.132024 23 H 6.121223 2.138319 2.639889 2.443616 3.720932 24 H 5.743237 2.148672 3.225710 3.527129 4.141349 25 N 5.637615 5.847104 6.481001 7.516750 6.170568 26 H 6.278025 6.774472 7.465693 8.494597 7.184727 27 H 6.092490 6.027902 6.462240 7.483968 6.004530 28 H 4.637043 5.508112 6.193112 7.261214 5.891876 29 H 5.695066 5.246901 5.962231 6.955167 5.784568 21 22 23 24 25 21 C 0.000000 22 H 1.092506 0.000000 23 H 1.089365 1.772201 0.000000 24 H 1.092834 1.762134 1.771255 0.000000 25 N 6.703159 6.934975 7.683846 6.416722 0.000000 26 H 7.533920 7.720765 8.535049 7.170129 1.021024 27 H 7.044573 7.377226 7.959488 6.825869 1.020943 28 H 6.376868 6.469409 7.393552 6.217757 1.067081 29 H 5.983697 6.284015 6.950411 5.588805 1.024711 26 27 28 29 26 H 0.000000 27 H 1.668470 0.000000 28 H 1.721622 1.723226 0.000000 29 H 1.673935 1.676906 1.659266 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.40D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229360 0.347929 -0.415988 2 6 0 -0.650139 -0.614092 0.467528 3 1 0 0.851167 0.765610 -1.354232 4 8 0 0.785571 1.167230 0.672759 5 8 0 -0.629866 0.818838 0.716179 6 6 0 -1.803198 -0.858953 -0.534810 7 8 0 0.584342 -0.900436 -0.145431 8 6 0 -0.804093 -1.404498 1.749428 9 1 0 -0.718490 -2.472703 1.547826 10 1 0 -1.771479 -1.205387 2.214868 11 1 0 -0.007375 -1.110082 2.432926 12 8 0 -2.597915 0.034570 -0.789023 13 6 0 -1.898797 -2.214734 -1.149274 14 1 0 -2.328612 -2.901452 -0.411171 15 1 0 -2.552527 -2.181710 -2.018446 16 1 0 -0.909190 -2.594238 -1.407876 17 6 0 2.719669 0.226204 -0.382888 18 6 0 3.408000 0.709618 -1.416891 19 1 0 4.488561 0.653787 -1.449030 20 1 0 2.916641 1.171320 -2.264987 21 6 0 3.330058 -0.433038 0.817276 22 1 0 2.965445 -1.457509 0.922567 23 1 0 4.415317 -0.457539 0.726021 24 1 0 3.070738 0.103470 1.733354 25 7 0 -2.617892 2.568424 0.078718 26 1 0 -3.482263 2.775769 0.581073 27 1 0 -2.490266 3.243846 -0.676161 28 1 0 -2.621616 1.568629 -0.294187 29 1 0 -1.823028 2.606977 0.724269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0976978 0.5221681 0.4517604 Leave Link 202 at Fri Aug 2 18:27:42 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 907.6899625444 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0449340872 Hartrees. Nuclear repulsion after empirical dispersion term = 907.6450284572 Hartrees. Leave Link 301 at Fri Aug 2 18:27:43 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.52D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:27:55 2024, MaxMem= 262144000 cpu: 12.2 elap: 12.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:27:57 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Lowest energy guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000768 -0.000451 0.003465 Ang= 0.41 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998611 0.050872 0.007356 -0.011549 Ang= 6.04 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.50D-01 Max alpha theta= 5.756 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Aug 2 18:28:08 2024, MaxMem= 262144000 cpu: 11.1 elap: 11.2 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.034613166427 DIIS: error= 3.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.034613166427 IErMin= 1 ErrMin= 3.57D-03 ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-03 BMatP= 5.55D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 18.010 Goal= None Shift= 0.000 GapD= 18.010 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.82D-03 MaxDP=2.43D-01 OVMax= 2.10D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.64D-03 CP: 1.03D+00 E= -670.042418319053 Delta-E= -0.007805152626 Rises=F Damp=F DIIS: error= 6.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.042418319053 IErMin= 2 ErrMin= 6.53D-04 ErrMax= 6.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 5.55D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.53D-03 Coeff-Com: 0.540D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.537D-02 0.995D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.98D-04 MaxDP=3.33D-02 DE=-7.81D-03 OVMax= 5.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.14D-04 CP: 1.02D+00 9.74D-01 E= -670.042082077973 Delta-E= 0.000336241080 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.042418319053 IErMin= 2 ErrMin= 6.53D-04 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: -0.353D-01 0.679D+00 0.357D+00 Coeff-En: 0.000D+00 0.704D+00 0.296D+00 Coeff: -0.811D-02 0.698D+00 0.310D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=2.17D-02 DE= 3.36D-04 OVMax= 3.70D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.81D-05 CP: 1.02D+00 1.01D+00 4.86D-01 E= -670.042626730364 Delta-E= -0.000544652391 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.042626730364 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.164D-01 0.258D+00 0.937D-01 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.163D-01 0.258D+00 0.936D-01 0.665D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=4.47D-03 DE=-5.45D-04 OVMax= 7.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 1.02D+00 1.02D+00 4.39D-01 7.65D-01 E= -670.042631903547 Delta-E= -0.000005173183 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.042631903547 IErMin= 5 ErrMin= 8.40D-05 ErrMax= 8.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.296D-01-0.139D-01 0.436D+00 0.551D+00 Coeff: -0.325D-02 0.296D-01-0.139D-01 0.436D+00 0.551D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=9.95D-04 DE=-5.17D-06 OVMax= 4.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.34D-06 CP: 1.02D+00 1.02D+00 4.31D-01 8.77D-01 7.47D-01 E= -670.042634480417 Delta-E= -0.000002576870 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.042634480417 IErMin= 6 ErrMin= 1.88D-05 ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.830D-02-0.160D-01 0.175D+00 0.294D+00 0.555D+00 Coeff: -0.273D-03-0.830D-02-0.160D-01 0.175D+00 0.294D+00 0.555D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=2.80D-04 DE=-2.58D-06 OVMax= 1.29D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-06 CP: 1.02D+00 1.02D+00 4.35D-01 8.91D-01 7.56D-01 CP: 7.52D-01 E= -670.042634657692 Delta-E= -0.000000177275 Rises=F Damp=F DIIS: error= 5.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.042634657692 IErMin= 7 ErrMin= 5.17D-06 ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.775D-02-0.667D-02 0.436D-01 0.909D-01 0.269D+00 Coeff-Com: 0.611D+00 Coeff: 0.193D-03-0.775D-02-0.667D-02 0.436D-01 0.909D-01 0.269D+00 Coeff: 0.611D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=6.49D-05 DE=-1.77D-07 OVMax= 2.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.02D+00 1.02D+00 4.37D-01 8.95D-01 7.50D-01 CP: 7.33D-01 8.90D-01 E= -670.042634669263 Delta-E= -0.000000011571 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.042634669263 IErMin= 8 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.392D-02-0.254D-02 0.105D-01 0.274D-01 0.103D+00 Coeff-Com: 0.327D+00 0.538D+00 Coeff: 0.139D-03-0.392D-02-0.254D-02 0.105D-01 0.274D-01 0.103D+00 Coeff: 0.327D+00 0.538D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=2.29D-05 DE=-1.16D-08 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.93D-07 CP: 1.02D+00 1.02D+00 4.37D-01 8.95D-01 7.52D-01 CP: 7.48D-01 8.64D-01 7.67D-01 E= -670.042634670380 Delta-E= -0.000000001117 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.042634670380 IErMin= 9 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-04-0.110D-02-0.375D-03-0.172D-02 0.336D-03 0.159D-01 Coeff-Com: 0.999D-01 0.363D+00 0.524D+00 Coeff: 0.551D-04-0.110D-02-0.375D-03-0.172D-02 0.336D-03 0.159D-01 Coeff: 0.999D-01 0.363D+00 0.524D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=1.46D-05 DE=-1.12D-09 OVMax= 6.86D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.91D-08 CP: 1.02D+00 1.02D+00 4.37D-01 8.95D-01 7.54D-01 CP: 7.50D-01 8.73D-01 8.14D-01 7.15D-01 E= -670.042634670783 Delta-E= -0.000000000403 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.042634670783 IErMin=10 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-05-0.552D-05 0.150D-03-0.215D-02-0.334D-02-0.581D-02 Coeff-Com: 0.663D-02 0.115D+00 0.273D+00 0.617D+00 Coeff: 0.924D-05-0.552D-05 0.150D-03-0.215D-02-0.334D-02-0.581D-02 Coeff: 0.663D-02 0.115D+00 0.273D+00 0.617D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=3.91D-06 DE=-4.03D-10 OVMax= 1.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.38D-08 CP: 1.02D+00 1.02D+00 4.37D-01 8.95D-01 7.54D-01 CP: 7.51D-01 8.80D-01 8.25D-01 7.14D-01 7.99D-01 E= -670.042634670797 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.042634670797 IErMin=11 ErrMin= 8.94D-08 ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-12 BMatP= 3.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.138D-03 0.136D-03-0.102D-02-0.194D-02-0.511D-02 Coeff-Com: -0.713D-02 0.225D-01 0.945D-01 0.324D+00 0.574D+00 Coeff: -0.177D-05 0.138D-03 0.136D-03-0.102D-02-0.194D-02-0.511D-02 Coeff: -0.713D-02 0.225D-01 0.945D-01 0.324D+00 0.574D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.77D-06 DE=-1.39D-11 OVMax= 3.58D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.02D+00 1.02D+00 4.37D-01 8.95D-01 7.53D-01 CP: 7.50D-01 8.82D-01 8.27D-01 7.27D-01 8.08D-01 CP: 7.38D-01 E= -670.042634670803 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.042634670803 IErMin=12 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 4.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.627D-04 0.517D-04-0.333D-03-0.675D-03-0.200D-02 Coeff-Com: -0.354D-02 0.390D-02 0.296D-01 0.113D+00 0.278D+00 0.582D+00 Coeff: -0.125D-05 0.627D-04 0.517D-04-0.333D-03-0.675D-03-0.200D-02 Coeff: -0.354D-02 0.390D-02 0.296D-01 0.113D+00 0.278D+00 0.582D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.44D-09 MaxDP=7.59D-07 DE=-5.91D-12 OVMax= 1.28D-07 SCF Done: E(RB3LYP) = -670.042634671 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0038 KE= 6.674872387357D+02 PE=-3.368110272475D+03 EE= 1.122935370611D+03 Leave Link 502 at Fri Aug 2 18:34:02 2024, MaxMem= 262144000 cpu: 353.0 elap: 354.4 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:34:06 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:34:07 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:35:29 2024, MaxMem= 262144000 cpu: 81.3 elap: 81.6 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.77510152D+00 1.92133212D+00-8.39239019D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796376 -0.000163608 0.001343791 2 6 -0.000115267 -0.000974793 0.001144208 3 1 -0.000613523 -0.000044651 -0.000565341 4 8 0.002095922 0.001296010 -0.000540531 5 8 -0.003897572 0.001358900 0.000380894 6 6 -0.000263373 -0.000206954 0.000121728 7 8 -0.000883011 -0.000803531 -0.001781434 8 6 0.000440605 0.000098677 0.000519190 9 1 -0.000191042 0.000265953 -0.000041493 10 1 0.000303630 0.000018682 0.000090587 11 1 -0.000145718 -0.000123274 -0.000058341 12 8 0.001246120 0.000510574 -0.001195408 13 6 0.000165261 -0.000475590 0.000515550 14 1 0.000093907 0.000364635 0.000058908 15 1 0.000202194 0.000339747 -0.000211043 16 1 -0.000042775 -0.000088347 -0.000008453 17 6 -0.000232498 -0.000602237 -0.001116362 18 6 0.000713366 0.000070433 0.000124395 19 1 -0.000566073 0.000064972 0.000030433 20 1 0.000186416 -0.000264551 -0.000443523 21 6 -0.000305009 0.000412227 0.000827195 22 1 -0.000032395 0.000238140 0.000137872 23 1 -0.000196657 0.000114046 0.000272301 24 1 -0.000052343 -0.000021069 0.000317901 25 7 -0.000143982 -0.001103695 0.002254716 26 1 0.000429495 -0.000129914 -0.000898644 27 1 0.000056616 0.000379446 0.000189360 28 1 0.000747573 0.000074054 -0.000409402 29 1 0.000203757 -0.000604280 -0.001059055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003897572 RMS 0.000776076 Leave Link 716 at Fri Aug 2 18:35:29 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006724610 RMS 0.001130626 Search for a local minimum. Step number 6 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11306D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 DE= -2.11D-04 DEPred=-4.05D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 7.1352D-01 8.6303D-01 Trust test= 5.21D-01 RLast= 2.88D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00246 0.00325 0.00615 0.00818 Eigenvalues --- 0.00869 0.01096 0.01173 0.01385 0.01540 Eigenvalues --- 0.02212 0.02381 0.03114 0.03118 0.03974 Eigenvalues --- 0.05610 0.05621 0.05862 0.06185 0.07334 Eigenvalues --- 0.07360 0.07434 0.07594 0.07852 0.08419 Eigenvalues --- 0.08812 0.10027 0.10306 0.10657 0.11183 Eigenvalues --- 0.15270 0.15677 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16265 0.16392 Eigenvalues --- 0.17018 0.19637 0.20172 0.21800 0.23723 Eigenvalues --- 0.25011 0.25151 0.28199 0.28897 0.31014 Eigenvalues --- 0.32216 0.33625 0.33786 0.34649 0.34887 Eigenvalues --- 0.34923 0.34939 0.34981 0.35104 0.35144 Eigenvalues --- 0.35218 0.35344 0.35421 0.36056 0.36324 Eigenvalues --- 0.36528 0.37902 0.41316 0.42068 0.43286 Eigenvalues --- 0.44048 0.44083 0.44204 0.59021 0.62636 Eigenvalues --- 0.99211 RFO step: Lambda=-2.78279443D-04 EMin= 2.22745916D-03 Quartic linear search produced a step of -0.30472. Iteration 1 RMS(Cart)= 0.03759915 RMS(Int)= 0.00035159 Iteration 2 RMS(Cart)= 0.00069938 RMS(Int)= 0.00005156 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005156 ITry= 1 IFail=0 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06818 0.00025 0.00002 0.00145 0.00146 2.06965 R2 2.70803 -0.00090 -0.00130 -0.00095 -0.00229 2.70574 R3 2.70413 -0.00079 -0.00023 -0.00157 -0.00186 2.70227 R4 2.82635 0.00048 0.00145 -0.00044 0.00101 2.82736 R5 2.74858 -0.00149 -0.00134 -0.00226 -0.00353 2.74505 R6 2.92400 0.00234 0.00274 -0.00188 0.00087 2.92487 R7 2.66019 0.00153 -0.00163 0.00443 0.00281 2.66301 R8 2.86074 0.00059 0.00226 -0.00128 0.00098 2.86173 R9 2.75584 -0.00196 -0.00118 -0.00482 -0.00599 2.74986 R10 2.31025 0.00252 0.00126 -0.00124 0.00001 2.31026 R11 2.81870 0.00003 0.00119 -0.00305 -0.00186 2.81684 R12 2.06061 0.00028 0.00070 -0.00101 -0.00031 2.06030 R13 2.06328 0.00030 0.00071 -0.00106 -0.00036 2.06292 R14 2.06024 0.00011 0.00043 -0.00077 -0.00034 2.05990 R15 3.04637 0.00134 -0.01022 0.01907 0.00885 3.05522 R16 2.07106 0.00030 0.00106 -0.00162 -0.00056 2.07050 R17 2.05617 0.00029 0.00046 -0.00028 0.00018 2.05635 R18 2.06164 0.00001 0.00020 -0.00049 -0.00029 2.06135 R19 2.51884 0.00012 0.00058 -0.00168 -0.00110 2.51774 R20 2.83306 0.00180 0.00278 -0.00178 0.00100 2.83406 R21 2.04559 0.00056 0.00146 -0.00201 -0.00055 2.04504 R22 2.04743 0.00054 0.00131 -0.00180 -0.00049 2.04694 R23 2.06454 0.00023 0.00060 -0.00085 -0.00025 2.06429 R24 2.05860 0.00016 0.00071 -0.00122 -0.00051 2.05809 R25 2.06516 0.00027 0.00042 -0.00050 -0.00008 2.06508 R26 1.92946 -0.00010 -0.00021 0.00023 0.00002 1.92948 R27 1.92930 -0.00039 -0.00009 -0.00044 -0.00053 1.92877 R28 2.01649 0.00152 0.00335 -0.00134 0.00201 2.01850 R29 1.93642 -0.00075 -0.00117 0.00097 -0.00019 1.93623 A1 1.90299 0.00042 0.00401 -0.00393 0.00010 1.90309 A2 1.91693 0.00034 0.00242 -0.00313 -0.00070 1.91624 A3 1.97617 -0.00033 -0.00224 0.00067 -0.00157 1.97459 A4 1.78803 -0.00055 -0.00074 0.00314 0.00243 1.79046 A5 1.91591 -0.00000 -0.00161 0.00177 0.00013 1.91604 A6 1.95408 0.00012 -0.00154 0.00155 0.00000 1.95408 A7 1.85150 0.00201 0.00302 0.00033 0.00335 1.85485 A8 1.83652 -0.00082 0.00139 -0.00228 -0.00077 1.83576 A9 1.95092 -0.00043 -0.00016 -0.00087 -0.00106 1.94986 A10 1.91691 0.00014 0.00371 -0.00409 -0.00038 1.91653 A11 1.97157 -0.00146 -0.00736 0.00639 -0.00094 1.97063 A12 1.93018 0.00064 0.00013 -0.00015 -0.00007 1.93010 A13 1.75851 0.00077 0.00546 -0.00340 0.00221 1.76072 A14 1.81707 0.00060 0.00309 -0.00510 -0.00169 1.81538 A15 2.09840 0.00672 0.00246 0.00404 0.00651 2.10491 A16 2.04706 -0.00350 -0.00018 -0.00535 -0.00551 2.04155 A17 2.13768 -0.00323 -0.00237 0.00132 -0.00104 2.13664 A18 1.87566 0.00014 0.00036 0.00072 0.00122 1.87688 A19 1.92510 0.00001 -0.00101 0.00120 0.00020 1.92530 A20 1.93464 0.00007 0.00153 -0.00230 -0.00077 1.93387 A21 1.89184 -0.00026 -0.00156 0.00119 -0.00037 1.89148 A22 1.90394 0.00002 -0.00007 0.00143 0.00136 1.90530 A23 1.89978 0.00004 0.00085 -0.00160 -0.00074 1.89904 A24 1.90814 0.00012 0.00025 0.00006 0.00031 1.90844 A25 2.26691 0.00668 0.00891 -0.00414 0.00477 2.27168 A26 1.89361 0.00031 -0.00013 0.00126 0.00113 1.89474 A27 1.91771 0.00048 0.00132 0.00056 0.00189 1.91959 A28 1.93446 -0.00029 0.00074 -0.00281 -0.00206 1.93239 A29 1.89798 -0.00030 -0.00143 0.00115 -0.00028 1.89769 A30 1.87278 -0.00008 -0.00090 0.00090 -0.00000 1.87278 A31 1.94572 -0.00012 0.00027 -0.00092 -0.00065 1.94507 A32 2.05770 -0.00016 -0.00146 0.00353 0.00207 2.05976 A33 2.04789 -0.00043 0.00006 -0.00285 -0.00279 2.04510 A34 2.17760 0.00059 0.00140 -0.00068 0.00072 2.17832 A35 2.11744 -0.00018 -0.00005 -0.00085 -0.00090 2.11655 A36 2.12655 0.00018 -0.00009 0.00131 0.00122 2.12777 A37 2.03918 -0.00000 0.00013 -0.00046 -0.00032 2.03886 A38 1.93224 0.00010 0.00058 -0.00123 -0.00065 1.93158 A39 1.92670 0.00038 0.00081 0.00032 0.00113 1.92783 A40 1.93753 0.00015 0.00049 -0.00113 -0.00064 1.93689 A41 1.89596 -0.00023 -0.00103 0.00133 0.00030 1.89626 A42 1.87589 -0.00017 -0.00034 0.00028 -0.00006 1.87582 A43 1.89406 -0.00027 -0.00060 0.00052 -0.00008 1.89398 A44 1.91269 -0.00010 -0.00231 0.00082 -0.00166 1.91103 A45 1.93827 -0.00003 0.00089 -0.00346 -0.00262 1.93565 A46 1.91674 0.00065 0.00152 0.00250 0.00414 1.92087 A47 1.94110 -0.00066 -0.00285 -0.00253 -0.00544 1.93566 A48 1.92191 -0.00066 -0.00114 -0.00123 -0.00230 1.91962 A49 1.83187 0.00083 0.00412 0.00405 0.00826 1.84013 A50 3.12012 0.00205 -0.00067 0.03385 0.03325 3.15337 A51 3.18720 -0.00121 0.00797 -0.02314 -0.01522 3.17198 D1 1.26504 0.00040 0.01232 -0.00519 0.00713 1.27217 D2 -0.76544 0.00011 0.00824 -0.00155 0.00668 -0.75876 D3 -2.84409 0.00026 0.01113 -0.00582 0.00531 -2.83878 D4 -1.44878 -0.00061 0.00113 -0.02362 -0.02247 -1.47125 D5 0.57163 -0.00027 0.00637 -0.02783 -0.02141 0.55022 D6 2.62329 -0.00052 0.00337 -0.02325 -0.01987 2.60342 D7 0.08076 -0.00001 -0.00702 0.01087 0.00384 0.08460 D8 -3.06141 -0.00002 -0.00565 0.00764 0.00199 -3.05942 D9 -2.05027 -0.00031 -0.00946 0.01417 0.00470 -2.04557 D10 1.09074 -0.00032 -0.00809 0.01095 0.00285 1.09360 D11 2.25941 0.00028 -0.00677 0.00843 0.00167 2.26108 D12 -0.88276 0.00027 -0.00540 0.00521 -0.00019 -0.88294 D13 -2.37974 -0.00047 0.01768 -0.03873 -0.02104 -2.40078 D14 -0.34847 0.00021 0.02394 -0.04426 -0.02032 -0.36879 D15 1.74737 0.00025 0.02487 -0.04632 -0.02146 1.72591 D16 -0.19217 -0.00020 -0.00107 0.00872 0.00768 -0.18449 D17 2.95934 0.00010 0.00445 0.00776 0.01222 2.97156 D18 -2.16851 -0.00036 -0.00608 0.01311 0.00702 -2.16149 D19 0.98301 -0.00005 -0.00056 0.01216 0.01156 0.99457 D20 1.95090 -0.00025 -0.00372 0.01180 0.00808 1.95898 D21 -1.18077 0.00005 0.00180 0.01084 0.01262 -1.16815 D22 -0.13324 -0.00018 -0.01909 0.04444 0.02537 -0.10787 D23 1.85274 0.00179 -0.01311 0.04178 0.02868 1.88142 D24 -2.24275 0.00048 -0.01980 0.04693 0.02715 -2.21560 D25 -3.04509 0.00083 0.01609 -0.01843 -0.00239 -3.04748 D26 1.12750 0.00075 0.01584 -0.01951 -0.00372 1.12378 D27 -0.96674 0.00073 0.01560 -0.01895 -0.00340 -0.97014 D28 1.15142 -0.00044 0.01740 -0.02270 -0.00529 1.14612 D29 -0.95917 -0.00051 0.01715 -0.02378 -0.00663 -0.96580 D30 -3.05341 -0.00054 0.01691 -0.02322 -0.00631 -3.05972 D31 -1.00506 -0.00004 0.01780 -0.02190 -0.00405 -1.00911 D32 -3.11565 -0.00012 0.01755 -0.02298 -0.00539 -3.12103 D33 1.07330 -0.00015 0.01730 -0.02242 -0.00507 1.06823 D34 0.69086 0.00020 -0.01915 0.02752 0.00846 0.69931 D35 0.07104 -0.00019 0.01125 -0.01657 -0.00532 0.06572 D36 -3.08100 -0.00051 0.00547 -0.01560 -0.01014 -3.09114 D37 1.34304 -0.00022 0.00077 -0.00802 -0.00725 1.33579 D38 -2.86724 -0.00013 -0.00027 -0.00555 -0.00582 -2.87306 D39 -0.70899 -0.00015 0.00152 -0.00826 -0.00674 -0.71574 D40 -1.78839 0.00003 0.00634 -0.00901 -0.00266 -1.79106 D41 0.28452 0.00012 0.00530 -0.00655 -0.00123 0.28329 D42 2.44276 0.00011 0.00709 -0.00925 -0.00216 2.44060 D43 -2.10780 -0.00115 0.01371 -0.03748 -0.02353 -2.13133 D44 2.02325 0.00051 0.01666 -0.01737 -0.00090 2.02235 D45 -0.05260 0.00056 0.01581 -0.02537 -0.00959 -0.06218 D46 3.13818 -0.00001 0.00208 -0.00443 -0.00235 3.13583 D47 -0.00866 0.00002 0.00274 -0.00438 -0.00165 -0.01031 D48 -0.00279 0.00000 0.00059 -0.00094 -0.00034 -0.00313 D49 3.13356 0.00003 0.00125 -0.00090 0.00036 3.13392 D50 1.04579 -0.00000 -0.00198 0.00462 0.00264 1.04842 D51 -3.13733 0.00003 -0.00237 0.00569 0.00332 -3.13401 D52 -1.03620 0.00004 -0.00226 0.00581 0.00355 -1.03264 D53 -2.09643 -0.00001 -0.00050 0.00115 0.00065 -2.09578 D54 0.00364 0.00001 -0.00088 0.00222 0.00133 0.00497 D55 2.10477 0.00003 -0.00078 0.00234 0.00156 2.10634 Item Value Threshold Converged? Maximum Force 0.006725 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.136538 0.001800 NO RMS Displacement 0.037800 0.001200 NO Predicted change in Energy=-1.900273D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:37:33 2024, MaxMem= 262144000 cpu: 123.4 elap: 123.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215827 -0.331353 -0.484801 2 6 0 0.614184 0.602564 0.527112 3 1 0 -0.794546 -0.747872 -1.405952 4 8 0 -0.842122 -1.164409 0.618131 5 8 0 0.568784 -0.832538 0.747365 6 6 0 1.841230 0.863674 -0.379411 7 8 0 -0.570309 0.906057 -0.173401 8 6 0 0.671966 1.368282 1.832341 9 1 0 0.609185 2.440525 1.645177 10 1 0 1.598012 1.151635 2.368258 11 1 0 -0.178354 1.068076 2.444750 12 8 0 2.651581 -0.024494 -0.600974 13 6 0 1.987282 2.236908 -0.940488 14 1 0 2.357959 2.898986 -0.150096 15 1 0 2.706697 2.230515 -1.756896 16 1 0 1.020996 2.626594 -1.263474 17 6 0 -2.704576 -0.189752 -0.530747 18 6 0 -3.345186 -0.659568 -1.600321 19 1 0 -4.421715 -0.589675 -1.685959 20 1 0 -2.818484 -1.124134 -2.424987 21 6 0 -3.366141 0.472286 0.641087 22 1 0 -2.994238 1.491435 0.768788 23 1 0 -4.445031 0.510737 0.497414 24 1 0 -3.158357 -0.071209 1.566090 25 7 0 2.657572 -2.592779 0.180607 26 1 0 3.507535 -2.796555 0.708388 27 1 0 2.587032 -3.232377 -0.611663 28 1 0 2.647404 -1.576470 -0.147939 29 1 0 1.836262 -2.692125 0.785092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290220 0.000000 3 H 1.095210 2.746804 0.000000 4 O 1.431816 2.291573 2.067045 0.000000 5 O 2.225815 1.452616 2.550021 1.455161 0.000000 6 C 3.284021 1.547774 3.255484 3.508359 2.401224 7 O 1.429982 1.409202 2.074836 2.233212 2.273335 8 C 3.438265 1.514360 4.137065 3.190814 2.455897 9 H 3.943448 2.151324 4.630953 4.019536 3.394207 10 H 4.272808 2.158521 4.855627 3.792263 2.761078 11 H 3.408375 2.126536 4.301775 2.959919 2.655498 12 O 3.881302 2.411797 3.612071 3.871896 2.609405 13 C 4.130801 2.590430 4.106596 4.690818 3.779217 14 H 4.828981 2.961910 4.981469 5.228945 4.234484 15 H 4.854646 3.499360 4.610060 5.455307 4.497142 16 H 3.789348 2.732836 3.834516 4.624214 4.026607 17 C 1.496173 3.572254 2.173867 2.395540 3.572342 18 C 2.426166 4.668572 2.559559 3.382562 4.567352 19 H 3.433253 5.628445 3.641399 4.295653 5.557438 20 H 2.638434 4.845574 2.297027 3.628801 4.649992 21 C 2.556816 3.984087 3.506031 3.008317 4.146986 22 H 2.838448 3.724139 3.818721 3.421668 4.253990 23 H 3.478738 5.060136 4.304990 3.975128 5.196653 24 H 2.836768 3.970581 3.857267 2.731055 3.891209 25 N 4.534318 3.808638 4.223503 3.805197 2.789749 26 H 5.459952 4.467477 5.213006 4.646672 3.534847 27 H 4.784744 4.460461 4.270683 4.189031 3.417530 28 H 4.072880 3.055792 3.757152 3.596310 2.382366 29 H 4.062157 3.523494 3.937250 3.087966 2.250775 6 7 8 9 10 6 C 0.000000 7 O 2.420693 0.000000 8 C 2.552187 2.404142 0.000000 9 H 2.846639 2.655753 1.090265 0.000000 10 H 2.773403 3.349918 1.091652 1.778163 0.000000 11 H 3.477987 2.652281 1.090052 1.772893 1.779975 12 O 1.222538 3.380727 3.432160 3.910613 3.362978 13 C 1.490608 2.983430 3.189538 2.937053 3.503876 14 H 2.112366 3.542183 3.019219 2.547823 3.157983 15 H 2.124795 3.873036 4.214997 4.002220 4.405684 16 H 2.135940 2.584717 3.359947 2.943546 3.962061 17 C 4.668721 2.425611 4.405983 4.757522 5.358713 18 C 5.541642 3.491021 5.659757 5.981713 6.592820 19 H 6.560775 4.399815 6.492889 6.751928 7.463641 20 H 5.463395 3.774336 6.043196 6.404838 6.903604 21 C 5.320837 2.944185 4.304440 4.548118 5.299759 22 H 5.009411 2.665675 3.819341 3.827988 4.874683 23 H 6.356923 3.952182 5.357338 5.530510 6.358394 24 H 5.445627 3.267854 4.100536 4.528734 4.976129 25 N 3.595428 4.773510 4.728728 5.628056 4.464205 26 H 4.166192 5.578145 5.162325 6.058467 4.689313 27 H 4.169867 5.223745 5.550379 6.417712 5.392370 28 H 2.580271 4.064144 4.061457 4.848284 3.856816 29 H 3.741630 4.433645 4.351922 5.346921 4.163853 11 12 13 14 15 11 H 0.000000 12 O 4.298683 0.000000 13 C 4.185211 2.381282 0.000000 14 H 4.064276 2.972581 1.095659 0.000000 15 H 5.227678 2.534612 1.088173 1.774902 0.000000 16 H 4.197422 3.182135 1.090818 1.761045 1.800536 17 C 4.100916 5.359166 5.298122 5.942597 6.053347 18 C 5.419980 6.112547 6.104110 6.876941 6.708381 19 H 6.149553 7.178310 7.044184 7.777764 7.666339 20 H 5.957383 5.870080 6.049440 6.939466 6.498280 21 C 3.710816 6.164615 5.854435 6.267389 6.761734 22 H 3.304132 6.004129 5.319107 5.609952 6.279011 23 H 4.723058 7.201030 6.813360 7.239038 7.693293 24 H 3.309143 6.201107 6.171542 6.495929 7.123133 25 N 5.154677 2.684585 5.003202 5.509865 5.198125 26 H 5.615702 3.182988 5.510510 5.873475 5.656006 27 H 5.956755 3.208551 5.511888 6.152977 5.582927 28 H 4.658388 1.616752 3.950411 4.484806 4.133448 29 H 4.577364 3.114832 5.224539 5.692738 5.608186 16 17 18 19 20 16 H 0.000000 17 C 4.727429 0.000000 18 C 5.475023 1.332328 0.000000 19 H 6.336086 2.107847 1.082189 0.000000 20 H 5.491692 2.115228 1.083194 1.844494 0.000000 21 C 5.245509 1.499719 2.511064 2.767154 3.499899 22 H 4.641205 2.144547 3.219108 3.520580 4.131862 23 H 6.120052 2.139389 2.641925 2.445111 3.722753 24 H 5.722899 2.148649 3.226024 3.527138 4.141601 25 N 5.657351 5.918885 6.553024 7.590310 6.239650 26 H 6.283444 6.849905 7.540334 8.571827 7.254898 27 H 6.099580 6.104526 6.541254 7.567068 6.078851 28 H 4.642776 5.541951 6.233880 7.301487 5.938475 29 H 5.757609 5.349066 6.055484 7.049018 5.867696 21 22 23 24 25 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.089094 1.772064 0.000000 24 H 1.092791 1.761954 1.770949 0.000000 25 N 6.774348 6.997837 7.757523 6.488676 0.000000 26 H 7.611654 7.788682 8.615452 7.252398 1.021036 27 H 7.122793 7.441144 8.043064 6.909782 1.020663 28 H 6.401772 6.486953 7.421291 6.237834 1.068144 29 H 6.090914 6.390319 7.056609 5.694329 1.024608 26 27 28 29 26 H 0.000000 27 H 1.667274 0.000000 28 H 1.720968 1.720673 0.000000 29 H 1.676288 1.675247 1.665288 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.00D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237884 0.370749 -0.418086 2 6 0 -0.633501 -0.620773 0.453644 3 1 0 0.864510 0.812785 -1.347968 4 8 0 0.788428 1.160925 0.688127 5 8 0 -0.622463 0.806492 0.723620 6 6 0 -1.801883 -0.866917 -0.531190 7 8 0 0.594023 -0.884833 -0.186127 8 6 0 -0.755359 -1.431065 1.727168 9 1 0 -0.665767 -2.495424 1.508555 10 1 0 -1.714057 -1.244835 2.214939 11 1 0 0.053436 -1.140772 2.397834 12 8 0 -2.611252 0.017624 -0.770167 13 6 0 -1.894563 -2.222091 -1.145051 14 1 0 -2.300466 -2.915406 -0.400050 15 1 0 -2.565459 -2.197353 -2.001443 16 1 0 -0.905447 -2.587954 -1.423757 17 6 0 2.728748 0.250210 -0.381624 18 6 0 3.423165 0.764391 -1.395774 19 1 0 4.503774 0.711486 -1.420626 20 1 0 2.938246 1.249791 -2.233957 21 6 0 3.331124 -0.442564 0.804278 22 1 0 2.967764 -1.470223 0.876177 23 1 0 4.416983 -0.462047 0.722702 24 1 0 3.061946 0.066447 1.733064 25 7 0 -2.701039 2.557587 0.094426 26 1 0 -3.583125 2.732224 0.578099 27 1 0 -2.594289 3.224588 -0.670733 28 1 0 -2.656609 1.553241 -0.266470 29 1 0 -1.917731 2.647044 0.748832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0996628 0.5182434 0.4471111 Leave Link 202 at Fri Aug 2 18:37:34 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.2890583734 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0448064806 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2442518928 Hartrees. Leave Link 301 at Fri Aug 2 18:37:35 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.59D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:37:47 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:37:48 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.005106 -0.001162 -0.004844 Ang= -0.82 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140707916403 Leave Link 401 at Fri Aug 2 18:38:07 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.039957352769 DIIS: error= 1.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.039957352769 IErMin= 1 ErrMin= 1.37D-03 ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.400 Goal= None Shift= 0.000 GapD= 0.400 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.07D-03 MaxDP=1.28D-01 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-03 CP: 1.00D+00 E= -670.042782026245 Delta-E= -0.002824673476 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.042782026245 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-05 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: -0.945D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.942D-02 0.101D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.43D-02 DE=-2.82D-03 OVMax= 3.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 1.01D+00 1.01D+00 E= -670.042704360542 Delta-E= 0.000077665703 Rises=F Damp=F DIIS: error= 6.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.042782026245 IErMin= 2 ErrMin= 2.90D-04 ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 5.55D-05 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: -0.290D-01 0.679D+00 0.350D+00 Coeff-En: 0.000D+00 0.703D+00 0.297D+00 Coeff: -0.811D-02 0.696D+00 0.312D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=1.35D-02 DE= 7.77D-05 OVMax= 2.72D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.98D-05 CP: 1.01D+00 1.01D+00 5.19D-01 E= -670.042835662542 Delta-E= -0.000131302000 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.042835662542 IErMin= 4 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.189D+00 0.901D-01 0.732D+00 Coeff: -0.110D-01 0.189D+00 0.901D-01 0.732D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=8.25D-04 DE=-1.31D-04 OVMax= 3.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.01D+00 1.02D+00 4.97D-01 7.96D-01 E= -670.042836614119 Delta-E= -0.000000951577 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.042836614119 IErMin= 5 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.337D-01 0.128D-01 0.369D+00 0.588D+00 Coeff: -0.288D-02 0.337D-01 0.128D-01 0.369D+00 0.588D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=5.59D-04 DE=-9.52D-07 OVMax= 1.86D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.63D-06 CP: 1.01D+00 1.02D+00 4.98D-01 8.47D-01 8.31D-01 E= -670.042836946242 Delta-E= -0.000000332123 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.042836946242 IErMin= 6 ErrMin= 7.23D-06 ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03-0.635D-02-0.461D-02 0.102D+00 0.284D+00 0.625D+00 Coeff: -0.149D-03-0.635D-02-0.461D-02 0.102D+00 0.284D+00 0.625D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=3.35D-04 DE=-3.32D-07 OVMax= 7.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.01D+00 1.02D+00 4.99D-01 8.66D-01 8.29D-01 CP: 6.49D-01 E= -670.042836973471 Delta-E= -0.000000027228 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.042836973471 IErMin= 7 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.718D-02-0.393D-02 0.266D-01 0.113D+00 0.371D+00 Coeff-Com: 0.500D+00 Coeff: 0.167D-03-0.718D-02-0.393D-02 0.266D-01 0.113D+00 0.371D+00 Coeff: 0.500D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.83D-07 MaxDP=3.29D-05 DE=-2.72D-08 OVMax= 3.17D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 1.01D+00 1.02D+00 4.99D-01 8.70D-01 8.41D-01 CP: 6.92D-01 8.77D-01 E= -670.042836979091 Delta-E= -0.000000005620 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.042836979091 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 7.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.355D-02-0.169D-02 0.126D-02 0.277D-01 0.138D+00 Coeff-Com: 0.300D+00 0.538D+00 Coeff: 0.122D-03-0.355D-02-0.169D-02 0.126D-02 0.277D-01 0.138D+00 Coeff: 0.300D+00 0.538D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=2.05D-05 DE=-5.62D-09 OVMax= 8.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.01D+00 1.02D+00 5.00D-01 8.71D-01 8.45D-01 CP: 7.02D-01 8.63D-01 8.58D-01 E= -670.042836979789 Delta-E= -0.000000000698 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.042836979789 IErMin= 9 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 9.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-04-0.773D-03-0.274D-03-0.337D-02-0.362D-02 0.131D-01 Coeff-Com: 0.835D-01 0.313D+00 0.598D+00 Coeff: 0.421D-04-0.773D-03-0.274D-03-0.337D-02-0.362D-02 0.131D-01 Coeff: 0.835D-01 0.313D+00 0.598D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=6.17D-06 DE=-6.98D-10 OVMax= 4.63D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 1.01D+00 1.02D+00 5.00D-01 8.70D-01 8.48D-01 CP: 7.11D-01 8.79D-01 9.14D-01 9.58D-01 E= -670.042836979890 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.042836979890 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-06 0.237D-03 0.144D-03-0.208D-02-0.683D-02-0.171D-01 Coeff-Com: -0.622D-02 0.724D-01 0.317D+00 0.642D+00 Coeff: 0.747D-06 0.237D-03 0.144D-03-0.208D-02-0.683D-02-0.171D-01 Coeff: -0.622D-02 0.724D-01 0.317D+00 0.642D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=3.27D-06 DE=-1.01D-10 OVMax= 2.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.01D+00 1.02D+00 5.00D-01 8.71D-01 8.47D-01 CP: 7.09D-01 8.95D-01 9.51D-01 9.64D-01 7.90D-01 E= -670.042836979920 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.042836979920 IErMin=11 ErrMin= 9.18D-08 ErrMax= 9.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-05 0.223D-03 0.112D-03-0.914D-03-0.374D-02-0.118D-01 Coeff-Com: -0.115D-01 0.139D-01 0.134D+00 0.385D+00 0.494D+00 Coeff: -0.378D-05 0.223D-03 0.112D-03-0.914D-03-0.374D-02-0.118D-01 Coeff: -0.115D-01 0.139D-01 0.134D+00 0.385D+00 0.494D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=8.91D-07 DE=-3.00D-11 OVMax= 8.52D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 8.61D-09 CP: 1.01D+00 1.02D+00 5.00D-01 8.71D-01 8.47D-01 CP: 7.09D-01 8.98D-01 9.58D-01 9.74D-01 8.11D-01 CP: 9.15D-01 E= -670.042836979922 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.042836979922 IErMin=12 ErrMin= 1.93D-08 ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-05 0.623D-04 0.253D-04-0.114D-03-0.661D-03-0.286D-02 Coeff-Com: -0.415D-02-0.440D-02 0.125D-01 0.824D-01 0.224D+00 0.693D+00 Coeff: -0.163D-05 0.623D-04 0.253D-04-0.114D-03-0.661D-03-0.286D-02 Coeff: -0.415D-02-0.440D-02 0.125D-01 0.824D-01 0.224D+00 0.693D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=3.26D-07 DE=-2.50D-12 OVMax= 1.80D-07 SCF Done: E(RB3LYP) = -670.042836980 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0038 KE= 6.674818487251D+02 PE=-3.365384892084D+03 EE= 1.121615954486D+03 Leave Link 502 at Fri Aug 2 18:43:59 2024, MaxMem= 262144000 cpu: 350.5 elap: 351.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:44:03 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:44:03 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:45:24 2024, MaxMem= 262144000 cpu: 80.4 elap: 80.8 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.90384513D+00 1.95680610D+00-7.04412411D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732529 -0.000838142 -0.000128850 2 6 -0.000235805 -0.001774410 0.001374338 3 1 -0.000714291 0.000155029 -0.000199538 4 8 0.000878499 0.000809157 0.000012092 5 8 -0.000896501 0.000452666 -0.000370242 6 6 -0.000447591 0.000279068 0.000587055 7 8 -0.000060887 -0.000032518 -0.001563320 8 6 0.000369678 0.000175957 0.000186932 9 1 -0.000160047 0.000356242 0.000038887 10 1 0.000402340 0.000079193 0.000188290 11 1 -0.000174078 -0.000245380 0.000017801 12 8 0.000526049 -0.000605242 -0.000562654 13 6 0.000254773 -0.000106754 -0.000201109 14 1 0.000109506 0.000391562 0.000209177 15 1 0.000146344 0.000252163 -0.000174350 16 1 -0.000140637 0.000116022 -0.000092166 17 6 0.000114842 -0.000376272 -0.000149575 18 6 0.000476993 -0.000008087 -0.000088569 19 1 -0.000782531 0.000102857 -0.000039300 20 1 0.000361736 -0.000331414 -0.000511679 21 6 -0.000133952 0.000251960 0.000597803 22 1 -0.000048670 0.000336575 0.000136538 23 1 -0.000358174 0.000125296 0.000195676 24 1 -0.000071494 -0.000054509 0.000347791 25 7 -0.001317496 0.000636039 0.001775811 26 1 0.000118569 -0.000059787 -0.000406798 27 1 -0.000120460 0.000064965 -0.000047205 28 1 0.000764685 0.000310135 -0.000315984 29 1 0.000406071 -0.000462371 -0.000816855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775811 RMS 0.000529680 Leave Link 716 at Fri Aug 2 18:45:25 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001975973 RMS 0.000401840 Search for a local minimum. Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40184D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -2.02D-04 DEPred=-1.90D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.2000D+00 2.7993D-01 Trust test= 1.06D+00 RLast= 9.33D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00240 0.00337 0.00529 0.00677 Eigenvalues --- 0.00861 0.01090 0.01179 0.01390 0.01468 Eigenvalues --- 0.02228 0.02564 0.03118 0.03120 0.04030 Eigenvalues --- 0.05605 0.05639 0.05866 0.06202 0.07333 Eigenvalues --- 0.07364 0.07443 0.07791 0.07843 0.08459 Eigenvalues --- 0.09166 0.10009 0.10278 0.10467 0.11102 Eigenvalues --- 0.15215 0.15647 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16193 0.16310 0.16393 Eigenvalues --- 0.16839 0.19453 0.20221 0.21746 0.24203 Eigenvalues --- 0.25037 0.25323 0.28439 0.28762 0.30965 Eigenvalues --- 0.32485 0.33605 0.34383 0.34727 0.34912 Eigenvalues --- 0.34933 0.34980 0.35096 0.35115 0.35193 Eigenvalues --- 0.35326 0.35417 0.35745 0.35958 0.36477 Eigenvalues --- 0.36533 0.38646 0.41370 0.42226 0.43544 Eigenvalues --- 0.44079 0.44084 0.45081 0.61469 0.74287 Eigenvalues --- 0.99687 RFO step: Lambda=-2.01702051D-04 EMin= 2.08552103D-03 Quartic linear search produced a step of 0.14611. Iteration 1 RMS(Cart)= 0.04616174 RMS(Int)= 0.00050613 Iteration 2 RMS(Cart)= 0.00135845 RMS(Int)= 0.00010294 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00010294 ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06965 -0.00017 0.00021 0.00014 0.00035 2.07000 R2 2.70574 -0.00035 -0.00034 -0.00004 -0.00021 2.70553 R3 2.70227 0.00011 -0.00027 0.00001 -0.00024 2.70203 R4 2.82736 0.00043 0.00015 0.00057 0.00072 2.82808 R5 2.74505 -0.00067 -0.00052 -0.00316 -0.00378 2.74127 R6 2.92487 0.00040 0.00013 -0.00098 -0.00086 2.92401 R7 2.66301 0.00100 0.00041 0.00500 0.00527 2.66827 R8 2.86173 0.00057 0.00014 0.00005 0.00019 2.86192 R9 2.74986 -0.00076 -0.00087 -0.00443 -0.00525 2.74461 R10 2.31026 0.00040 0.00000 -0.00052 -0.00052 2.30974 R11 2.81684 0.00073 -0.00027 -0.00021 -0.00048 2.81636 R12 2.06030 0.00035 -0.00005 0.00007 0.00002 2.06033 R13 2.06292 0.00042 -0.00005 0.00021 0.00016 2.06308 R14 2.05990 0.00021 -0.00005 -0.00001 -0.00006 2.05984 R15 3.05522 -0.00042 0.00129 0.01195 0.01324 3.06846 R16 2.07050 0.00043 -0.00008 -0.00011 -0.00019 2.07031 R17 2.05635 0.00023 0.00003 0.00017 0.00019 2.05654 R18 2.06135 0.00019 -0.00004 0.00023 0.00019 2.06153 R19 2.51774 0.00057 -0.00016 -0.00036 -0.00052 2.51722 R20 2.83406 0.00156 0.00015 0.00178 0.00193 2.83599 R21 2.04504 0.00079 -0.00008 0.00032 0.00024 2.04528 R22 2.04694 0.00071 -0.00007 0.00022 0.00015 2.04709 R23 2.06429 0.00031 -0.00004 0.00012 0.00008 2.06437 R24 2.05809 0.00033 -0.00007 -0.00005 -0.00013 2.05796 R25 2.06508 0.00031 -0.00001 0.00032 0.00030 2.06538 R26 1.92948 -0.00010 0.00000 0.00015 0.00015 1.92963 R27 1.92877 0.00000 -0.00008 0.00005 -0.00003 1.92875 R28 2.01850 -0.00002 0.00029 -0.00210 -0.00181 2.01669 R29 1.93623 -0.00076 -0.00003 -0.00057 -0.00060 1.93563 A1 1.90309 0.00036 0.00002 0.00067 0.00068 1.90378 A2 1.91624 0.00027 -0.00010 -0.00031 -0.00043 1.91581 A3 1.97459 -0.00025 -0.00023 -0.00098 -0.00123 1.97337 A4 1.79046 -0.00035 0.00036 0.00245 0.00265 1.79311 A5 1.91604 -0.00009 0.00002 -0.00139 -0.00130 1.91474 A6 1.95408 0.00007 0.00000 -0.00011 -0.00001 1.95407 A7 1.85485 0.00026 0.00049 0.00035 0.00089 1.85574 A8 1.83576 -0.00025 -0.00011 -0.00211 -0.00251 1.83324 A9 1.94986 0.00006 -0.00016 0.00042 0.00039 1.95025 A10 1.91653 0.00007 -0.00006 -0.00390 -0.00386 1.91267 A11 1.97063 -0.00049 -0.00014 0.00268 0.00245 1.97307 A12 1.93010 0.00036 -0.00001 0.00208 0.00215 1.93226 A13 1.76072 0.00051 0.00032 -0.00035 -0.00021 1.76051 A14 1.81538 0.00012 -0.00025 -0.00646 -0.00731 1.80808 A15 2.10491 -0.00092 0.00095 0.00014 0.00109 2.10600 A16 2.04155 0.00065 -0.00081 -0.00208 -0.00289 2.03866 A17 2.13664 0.00027 -0.00015 0.00193 0.00178 2.13842 A18 1.87688 -0.00004 0.00018 0.00261 0.00203 1.87890 A19 1.92530 0.00016 0.00003 0.00156 0.00158 1.92688 A20 1.93387 0.00014 -0.00011 -0.00064 -0.00075 1.93312 A21 1.89148 -0.00033 -0.00005 -0.00092 -0.00097 1.89051 A22 1.90530 -0.00009 0.00020 0.00067 0.00087 1.90617 A23 1.89904 0.00004 -0.00011 -0.00115 -0.00126 1.89778 A24 1.90844 0.00008 0.00004 0.00044 0.00048 1.90893 A25 2.27168 -0.00198 0.00070 -0.01113 -0.01043 2.26125 A26 1.89474 0.00018 0.00016 0.00143 0.00159 1.89633 A27 1.91959 0.00033 0.00028 0.00113 0.00141 1.92100 A28 1.93239 -0.00002 -0.00030 -0.00135 -0.00165 1.93074 A29 1.89769 -0.00021 -0.00004 0.00029 0.00025 1.89794 A30 1.87278 -0.00013 -0.00000 -0.00026 -0.00025 1.87253 A31 1.94507 -0.00016 -0.00009 -0.00118 -0.00128 1.94379 A32 2.05976 -0.00048 0.00030 0.00072 0.00103 2.06079 A33 2.04510 0.00006 -0.00041 -0.00116 -0.00157 2.04353 A34 2.17832 0.00042 0.00011 0.00044 0.00054 2.17886 A35 2.11655 -0.00004 -0.00013 -0.00054 -0.00067 2.11588 A36 2.12777 -0.00000 0.00018 0.00053 0.00071 2.12848 A37 2.03886 0.00005 -0.00005 0.00001 -0.00004 2.03882 A38 1.93158 0.00016 -0.00010 -0.00017 -0.00027 1.93132 A39 1.92783 0.00029 0.00017 0.00117 0.00134 1.92917 A40 1.93689 0.00017 -0.00009 0.00001 -0.00008 1.93681 A41 1.89626 -0.00025 0.00004 -0.00026 -0.00021 1.89605 A42 1.87582 -0.00015 -0.00001 -0.00005 -0.00006 1.87577 A43 1.89398 -0.00025 -0.00001 -0.00076 -0.00078 1.89320 A44 1.91103 -0.00024 -0.00024 -0.00062 -0.00092 1.91010 A45 1.93565 -0.00005 -0.00038 -0.00012 -0.00051 1.93514 A46 1.92087 0.00032 0.00060 0.00466 0.00531 1.92619 A47 1.93566 -0.00044 -0.00079 -0.00415 -0.00498 1.93068 A48 1.91962 -0.00035 -0.00034 -0.00248 -0.00281 1.91680 A49 1.84013 0.00079 0.00121 0.00285 0.00408 1.84421 A50 3.15337 -0.00121 0.00486 0.01507 0.01995 3.17331 A51 3.17198 0.00011 -0.00222 -0.00505 -0.00730 3.16468 D1 1.27217 0.00029 0.00104 0.00571 0.00676 1.27893 D2 -0.75876 0.00001 0.00098 0.00457 0.00564 -0.75312 D3 -2.83878 0.00016 0.00078 0.00401 0.00482 -2.83396 D4 -1.47125 -0.00074 -0.00328 -0.03984 -0.04311 -1.51436 D5 0.55022 -0.00039 -0.00313 -0.03797 -0.04116 0.50906 D6 2.60342 -0.00066 -0.00290 -0.03824 -0.04116 2.56226 D7 0.08460 -0.00004 0.00056 0.00377 0.00434 0.08894 D8 -3.05942 -0.00003 0.00029 0.00277 0.00307 -3.05635 D9 -2.04557 -0.00026 0.00069 0.00460 0.00524 -2.04032 D10 1.09360 -0.00024 0.00042 0.00360 0.00397 1.09757 D11 2.26108 0.00018 0.00024 0.00250 0.00279 2.26387 D12 -0.88294 0.00019 -0.00003 0.00150 0.00152 -0.88142 D13 -2.40078 -0.00031 -0.00307 -0.04412 -0.04712 -2.44790 D14 -0.36879 -0.00023 -0.00297 -0.04936 -0.05225 -0.42104 D15 1.72591 0.00009 -0.00314 -0.04792 -0.05100 1.67491 D16 -0.18449 0.00006 0.00112 0.02375 0.02474 -0.15975 D17 2.97156 0.00008 0.00179 0.02437 0.02602 2.99759 D18 -2.16149 0.00018 0.00103 0.02787 0.02902 -2.13246 D19 0.99457 0.00020 0.00169 0.02849 0.03030 1.02487 D20 1.95898 0.00001 0.00118 0.02618 0.02737 1.98635 D21 -1.16815 0.00003 0.00184 0.02679 0.02865 -1.13950 D22 -0.10787 0.00029 0.00371 0.05356 0.05732 -0.05055 D23 1.88142 0.00049 0.00419 0.05109 0.05531 1.93672 D24 -2.21560 0.00017 0.00397 0.05320 0.05720 -2.15840 D25 -3.04748 0.00015 -0.00035 0.00423 0.00399 -3.04349 D26 1.12378 0.00007 -0.00054 0.00277 0.00234 1.12612 D27 -0.97014 0.00009 -0.00050 0.00319 0.00280 -0.96734 D28 1.14612 0.00012 -0.00077 0.00161 0.00084 1.14697 D29 -0.96580 0.00004 -0.00097 0.00015 -0.00081 -0.96661 D30 -3.05972 0.00006 -0.00092 0.00057 -0.00035 -3.06007 D31 -1.00911 0.00012 -0.00059 0.00319 0.00248 -1.00663 D32 -3.12103 0.00004 -0.00079 0.00173 0.00082 -3.12021 D33 1.06823 0.00006 -0.00074 0.00215 0.00129 1.06952 D34 0.69931 0.00037 0.00124 0.02767 0.02877 0.72808 D35 0.06572 0.00001 -0.00078 -0.01218 -0.01295 0.05278 D36 -3.09114 -0.00001 -0.00148 -0.01286 -0.01435 -3.10548 D37 1.33579 -0.00008 -0.00106 -0.00947 -0.01053 1.32525 D38 -2.87306 -0.00003 -0.00085 -0.00760 -0.00845 -2.88151 D39 -0.71574 -0.00002 -0.00099 -0.00925 -0.01023 -0.72597 D40 -1.79106 -0.00005 -0.00039 -0.00883 -0.00922 -1.80028 D41 0.28329 -0.00001 -0.00018 -0.00696 -0.00714 0.27615 D42 2.44060 0.00001 -0.00032 -0.00860 -0.00892 2.43169 D43 -2.13133 -0.00029 -0.00344 -0.02403 -0.02737 -2.15870 D44 2.02235 -0.00010 -0.00013 -0.01437 -0.01455 2.00780 D45 -0.06218 0.00045 -0.00140 -0.01525 -0.01669 -0.07888 D46 3.13583 0.00004 -0.00034 -0.00132 -0.00166 3.13417 D47 -0.01031 0.00004 -0.00024 -0.00162 -0.00186 -0.01216 D48 -0.00313 0.00002 -0.00005 -0.00023 -0.00028 -0.00341 D49 3.13392 0.00002 0.00005 -0.00053 -0.00048 3.13344 D50 1.04842 0.00002 0.00039 0.00429 0.00468 1.05310 D51 -3.13401 0.00000 0.00049 0.00463 0.00512 -3.12889 D52 -1.03264 -0.00001 0.00052 0.00446 0.00498 -1.02767 D53 -2.09578 0.00003 0.00009 0.00322 0.00331 -2.09246 D54 0.00497 0.00002 0.00019 0.00356 0.00375 0.00872 D55 2.10634 0.00001 0.00023 0.00338 0.00361 2.10995 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.127736 0.001800 NO RMS Displacement 0.046187 0.001200 NO Predicted change in Energy=-9.246830D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:47:30 2024, MaxMem= 262144000 cpu: 124.9 elap: 125.3 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218966 -0.354269 -0.498913 2 6 0 0.612753 0.597321 0.502084 3 1 0 -0.818913 -0.801472 -1.415351 4 8 0 -0.836544 -1.160413 0.620758 5 8 0 0.575505 -0.836005 0.722252 6 6 0 1.859425 0.870756 -0.372697 7 8 0 -0.555941 0.885035 -0.236217 8 6 0 0.624293 1.365257 1.807357 9 1 0 0.552155 2.436653 1.618648 10 1 0 1.537706 1.160033 2.369000 11 1 0 -0.239286 1.054407 2.395364 12 8 0 2.671538 -0.015260 -0.594909 13 6 0 2.019714 2.255337 -0.900328 14 1 0 2.365275 2.902526 -0.086705 15 1 0 2.761650 2.267986 -1.696388 16 1 0 1.061901 2.649125 -1.243295 17 6 0 -2.707185 -0.198505 -0.523750 18 6 0 -3.372268 -0.695924 -1.565194 19 1 0 -4.449695 -0.617972 -1.632119 20 1 0 -2.866328 -1.191730 -2.384755 21 6 0 -3.339802 0.507965 0.639398 22 1 0 -2.958018 1.527933 0.724749 23 1 0 -4.421264 0.550178 0.518417 24 1 0 -3.116110 -0.005777 1.577787 25 7 0 2.663598 -2.596192 0.164915 26 1 0 3.522382 -2.804480 0.676561 27 1 0 2.586309 -3.221630 -0.637941 28 1 0 2.646273 -1.576638 -0.149884 29 1 0 1.848640 -2.711282 0.774644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294061 0.000000 3 H 1.095396 2.771795 0.000000 4 O 1.431705 2.281266 2.067581 0.000000 5 O 2.223385 1.450615 2.552438 1.452385 0.000000 6 C 3.315586 1.547320 3.325203 3.518643 2.400083 7 O 1.429855 1.411990 2.074564 2.235398 2.271742 8 C 3.416614 1.514462 4.142874 3.149773 2.454666 9 H 3.925580 2.152564 4.644398 3.982858 3.393282 10 H 4.256440 2.158138 4.870572 3.752050 2.760757 11 H 3.364667 2.125890 4.278061 2.900237 2.652705 12 O 3.906426 2.411896 3.670763 3.885339 2.608044 13 C 4.178543 2.587530 4.203228 4.705237 3.778214 14 H 4.860392 2.954991 5.062011 5.221075 4.223068 15 H 4.914821 3.498879 4.724509 5.483619 4.501534 16 H 3.844065 2.730930 3.933661 4.646651 4.030643 17 C 1.496554 3.564781 2.173498 2.394674 3.568610 18 C 2.427013 4.671886 2.559925 3.379946 4.564750 19 H 3.433846 5.626734 3.641873 4.292384 5.553668 20 H 2.640367 4.861949 2.298685 3.626860 4.650403 21 C 2.556784 3.955949 3.505924 3.008344 4.140380 22 H 2.839777 3.696759 3.818629 3.426175 4.251352 23 H 3.479612 5.034265 4.306200 3.973263 5.189485 24 H 2.834304 3.927503 3.856050 2.728646 3.879334 25 N 4.532239 3.810272 4.224469 3.810544 2.787295 26 H 5.464948 4.479803 5.218714 4.659002 3.544160 27 H 4.766677 4.447355 4.249361 4.189136 3.403625 28 H 4.068916 3.047354 3.769589 3.591259 2.365848 29 H 4.072796 3.542394 3.944526 3.104687 2.267219 6 7 8 9 10 6 C 0.000000 7 O 2.419261 0.000000 8 C 2.553961 2.408269 0.000000 9 H 2.850692 2.660060 1.090277 0.000000 10 H 2.775623 3.353527 1.091735 1.778792 0.000000 11 H 3.478574 2.655971 1.090022 1.772081 1.780324 12 O 1.222264 3.369839 3.444985 3.924729 3.384028 13 C 1.490352 2.992117 3.173484 2.920932 3.481455 14 H 2.113235 3.553326 2.996946 2.532325 3.122762 15 H 2.125657 3.879569 4.202314 3.987453 4.387822 16 H 2.134615 2.596850 3.338606 2.914739 3.936046 17 C 4.692554 2.425816 4.356392 4.707146 5.313448 18 C 5.589915 3.492465 5.620949 5.945670 6.559749 19 H 6.603594 4.401010 6.442712 6.701994 7.417495 20 H 5.534887 3.777175 6.024650 6.393623 6.893801 21 C 5.309229 2.942578 4.220559 4.452650 5.216014 22 H 4.984379 2.665848 3.745858 3.734453 4.801089 23 H 6.351686 3.952509 5.270993 5.431776 6.269443 24 H 5.415593 3.261690 3.990369 4.407187 4.862421 25 N 3.599368 4.758706 4.748627 5.648103 4.498316 26 H 4.168181 5.574801 5.202339 6.097480 4.745593 27 H 4.164894 5.186503 5.555945 6.422316 5.416662 28 H 2.580410 4.039983 4.071111 4.859995 3.881117 29 H 3.761317 4.442673 4.379919 5.375356 4.198300 11 12 13 14 15 11 H 0.000000 12 O 4.307994 0.000000 13 C 4.172157 2.381966 0.000000 14 H 4.044743 2.977506 1.095559 0.000000 15 H 5.217358 2.536648 1.088274 1.775059 0.000000 16 H 4.180437 3.179667 1.090917 1.760879 1.799919 17 C 4.022629 5.382314 5.339168 5.961313 6.112839 18 C 5.344648 6.158924 6.182674 6.932112 6.813730 19 H 6.061767 7.221566 7.116507 7.824706 7.767649 20 H 5.898815 5.937642 6.161103 7.029483 6.642109 21 C 3.604888 6.159017 5.843669 6.229691 6.766187 22 H 3.225940 5.984550 5.286568 5.557465 6.254933 23 H 4.611521 7.201879 6.812239 7.208109 7.710414 24 H 3.173096 6.182035 6.134360 6.424511 7.101991 25 N 5.169962 2.690466 5.008659 5.512550 5.209058 26 H 5.656451 3.181245 5.508751 5.872937 5.651505 27 H 5.955621 3.207791 5.512444 6.152886 5.593472 28 H 4.661238 1.623758 3.954716 4.488415 4.145615 29 H 4.600715 3.133907 5.244244 5.702953 5.633178 16 17 18 19 20 16 H 0.000000 17 C 4.778362 0.000000 18 C 5.563707 1.332054 0.000000 19 H 6.418941 2.107315 1.082314 0.000000 20 H 5.611246 2.115458 1.083272 1.844643 0.000000 21 C 5.244434 1.500739 2.512097 2.767560 3.501234 22 H 4.614111 2.145286 3.218848 3.519209 4.132068 23 H 6.129789 2.141193 2.644731 2.447486 3.725651 24 H 5.697612 2.149609 3.228041 3.529409 4.143744 25 N 5.662317 5.921863 6.560181 7.598790 6.249272 26 H 6.283440 6.858524 7.550343 8.582822 7.265551 27 H 6.095575 6.096999 6.537861 7.567878 6.074792 28 H 4.643582 5.540626 6.245125 7.312237 5.960836 29 H 5.781436 5.362407 6.065838 7.059991 5.875522 21 22 23 24 25 21 C 0.000000 22 H 1.092419 0.000000 23 H 1.089027 1.771911 0.000000 24 H 1.092951 1.762082 1.770531 0.000000 25 N 6.775081 6.994597 7.760147 6.489335 0.000000 26 H 7.619924 7.795365 8.624399 7.260477 1.021115 27 H 7.117602 7.426630 8.041753 6.911493 1.020649 28 H 6.387615 6.466175 7.410807 6.217516 1.067187 29 H 6.107517 6.409165 7.072091 5.710826 1.024291 26 27 28 29 26 H 0.000000 27 H 1.666782 0.000000 28 H 1.719934 1.716913 0.000000 29 H 1.679202 1.673322 1.666849 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.58D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244262 0.391824 -0.427067 2 6 0 -0.628294 -0.618344 0.430726 3 1 0 0.889475 0.874907 -1.343936 4 8 0 0.792858 1.145184 0.703625 5 8 0 -0.618928 0.804334 0.713898 6 6 0 -1.822665 -0.864406 -0.521708 7 8 0 0.581779 -0.863475 -0.254364 8 6 0 -0.701964 -1.442338 1.699269 9 1 0 -0.607831 -2.503851 1.468980 10 1 0 -1.646668 -1.269707 2.218518 11 1 0 0.125009 -1.149788 2.346322 12 8 0 -2.631337 0.023291 -0.749684 13 6 0 -1.938778 -2.226103 -1.116225 14 1 0 -2.320681 -2.911030 -0.351191 15 1 0 -2.636340 -2.210641 -1.951395 16 1 0 -0.959491 -2.596225 -1.422992 17 6 0 2.733279 0.250309 -0.377315 18 6 0 3.448211 0.798306 -1.358609 19 1 0 4.528480 0.732762 -1.369922 20 1 0 2.981915 1.324808 -2.182528 21 6 0 3.309794 -0.500470 0.787236 22 1 0 2.935290 -1.526484 0.807781 23 1 0 4.396622 -0.527927 0.723751 24 1 0 3.029937 -0.029961 1.733198 25 7 0 -2.693186 2.568744 0.119484 26 1 0 -3.580670 2.747086 0.591968 27 1 0 -2.579488 3.229126 -0.650381 28 1 0 -2.647530 1.564021 -0.237358 29 1 0 -1.913762 2.664356 0.777153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1047419 0.5187376 0.4446174 Leave Link 202 at Fri Aug 2 18:47:31 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3846828489 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0448641897 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3398186591 Hartrees. Leave Link 301 at Fri Aug 2 18:47:32 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.72D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:47:44 2024, MaxMem= 262144000 cpu: 11.9 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:47:45 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005215 -0.002049 0.001500 Ang= -0.66 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140957564320 Leave Link 401 at Fri Aug 2 18:48:04 2024, MaxMem= 262144000 cpu: 18.7 elap: 18.8 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.035862900359 DIIS: error= 1.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.035862900359 IErMin= 1 ErrMin= 1.70D-03 ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-03 BMatP= 4.69D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.401 Goal= None Shift= 0.000 GapD= 0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.71D-03 MaxDP=2.67D-01 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-03 CP: 1.01D+00 E= -670.042872592314 Delta-E= -0.007009691955 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.042872592314 IErMin= 2 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 4.69D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.153D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D-01 0.102D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=1.31D-02 DE=-7.01D-03 OVMax= 3.65D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.77D-04 CP: 1.01D+00 1.04D+00 E= -670.042817486663 Delta-E= 0.000055105651 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.042872592314 IErMin= 2 ErrMin= 2.97D-04 ErrMax= 6.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.06D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.269D-01 0.624D+00 0.403D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.752D-02 0.612D+00 0.396D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.70D-05 MaxDP=9.32D-03 DE= 5.51D-05 OVMax= 3.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.93D-05 CP: 1.01D+00 1.04D+00 5.80D-01 E= -670.042980319965 Delta-E= -0.000162833302 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.042980319965 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.113D-01 0.206D+00 0.218D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.206D+00 0.217D+00 0.588D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=3.50D-03 DE=-1.63D-04 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.01D+00 1.04D+00 6.07D-01 7.08D-01 E= -670.042987738474 Delta-E= -0.000007418509 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.042987738474 IErMin= 5 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.357D-01 0.745D-01 0.365D+00 0.527D+00 Coeff: -0.284D-02 0.357D-01 0.745D-01 0.365D+00 0.527D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.63D-03 DE=-7.42D-06 OVMax= 3.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 1.01D+00 1.04D+00 6.08D-01 7.43D-01 6.30D-01 E= -670.042989332548 Delta-E= -0.000001594074 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.042989332548 IErMin= 6 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-03-0.438D-02 0.156D-01 0.137D+00 0.285D+00 0.567D+00 Coeff: -0.347D-03-0.438D-02 0.156D-01 0.137D+00 0.285D+00 0.567D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.64D-06 MaxDP=3.04D-04 DE=-1.59D-06 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.01D+00 1.04D+00 6.16D-01 7.69D-01 6.50D-01 CP: 7.47D-01 E= -670.042989468337 Delta-E= -0.000000135789 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.042989468337 IErMin= 7 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.781D-02-0.170D-02 0.262D-01 0.813D-01 0.284D+00 Coeff-Com: 0.617D+00 Coeff: 0.185D-03-0.781D-02-0.170D-02 0.262D-01 0.813D-01 0.284D+00 Coeff: 0.617D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.69D-07 MaxDP=5.45D-05 DE=-1.36D-07 OVMax= 4.88D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.01D+00 1.04D+00 6.17D-01 7.74D-01 6.52D-01 CP: 7.69D-01 9.62D-01 E= -670.042989482370 Delta-E= -0.000000014032 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.042989482370 IErMin= 8 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.356D-02-0.235D-02-0.448D-03 0.123D-01 0.838D-01 Coeff-Com: 0.305D+00 0.605D+00 Coeff: 0.125D-03-0.356D-02-0.235D-02-0.448D-03 0.123D-01 0.838D-01 Coeff: 0.305D+00 0.605D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=1.10D-05 DE=-1.40D-08 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.63D-07 CP: 1.01D+00 1.04D+00 6.17D-01 7.74D-01 6.56D-01 CP: 7.91D-01 9.82D-01 9.12D-01 E= -670.042989483727 Delta-E= -0.000000001357 Rises=F Damp=F DIIS: error= 6.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.042989483727 IErMin= 9 ErrMin= 6.19D-07 ErrMax= 6.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.462D-03-0.842D-03-0.413D-02-0.656D-02-0.331D-02 Coeff-Com: 0.567D-01 0.305D+00 0.653D+00 Coeff: 0.319D-04-0.462D-03-0.842D-03-0.413D-02-0.656D-02-0.331D-02 Coeff: 0.567D-01 0.305D+00 0.653D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=8.71D-06 DE=-1.36D-09 OVMax= 7.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.01D+00 1.04D+00 6.17D-01 7.74D-01 6.57D-01 CP: 7.93D-01 1.00D+00 9.37D-01 9.09D-01 E= -670.042989483952 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.042989483952 IErMin=10 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.291D-03-0.806D-04-0.189D-02-0.491D-02-0.128D-01 Coeff-Com: -0.124D-01 0.683D-01 0.322D+00 0.641D+00 Coeff: -0.157D-05 0.291D-03-0.806D-04-0.189D-02-0.491D-02-0.128D-01 Coeff: -0.124D-01 0.683D-01 0.322D+00 0.641D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=4.09D-06 DE=-2.25D-10 OVMax= 2.82D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.89D-08 CP: 1.01D+00 1.04D+00 6.17D-01 7.74D-01 6.56D-01 CP: 7.96D-01 1.01D+00 9.67D-01 9.16D-01 7.60D-01 E= -670.042989483976 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.042989483976 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-05 0.237D-03 0.168D-04-0.908D-03-0.268D-02-0.813D-02 Coeff-Com: -0.135D-01 0.153D-01 0.151D+00 0.417D+00 0.442D+00 Coeff: -0.402D-05 0.237D-03 0.168D-04-0.908D-03-0.268D-02-0.813D-02 Coeff: -0.135D-01 0.153D-01 0.151D+00 0.417D+00 0.442D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.53D-06 DE=-2.36D-11 OVMax= 1.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.01D+00 1.04D+00 6.17D-01 7.75D-01 6.56D-01 CP: 7.95D-01 1.02D+00 9.72D-01 9.28D-01 7.60D-01 CP: 8.29D-01 E= -670.042989483987 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.042989483987 IErMin=12 ErrMin= 2.64D-08 ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 7.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.651D-04 0.235D-04-0.107D-03-0.441D-03-0.178D-02 Coeff-Com: -0.476D-02-0.483D-02 0.192D-01 0.976D-01 0.222D+00 0.673D+00 Coeff: -0.168D-05 0.651D-04 0.235D-04-0.107D-03-0.441D-03-0.178D-02 Coeff: -0.476D-02-0.483D-02 0.192D-01 0.976D-01 0.222D+00 0.673D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=4.73D-07 DE=-1.11D-11 OVMax= 2.69D-07 SCF Done: E(RB3LYP) = -670.042989484 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0038 KE= 6.674824358407D+02 PE=-3.365583291782D+03 EE= 1.121718047798D+03 Leave Link 502 at Fri Aug 2 18:53:57 2024, MaxMem= 262144000 cpu: 351.8 elap: 353.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 18:54:01 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 18:54:02 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 18:55:24 2024, MaxMem= 262144000 cpu: 81.3 elap: 81.7 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.89564741D+00 1.99039999D+00-2.52469261D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300049 -0.001084039 -0.000801641 2 6 -0.000216132 -0.001935211 0.001130933 3 1 -0.000646819 0.000327005 0.000044680 4 8 -0.000211310 0.000123813 0.000192837 5 8 0.000027448 0.001173396 -0.000434964 6 6 -0.000749403 0.000636430 0.000968005 7 8 0.000926553 0.000360164 -0.001236241 8 6 0.000180166 0.000086724 0.000149817 9 1 -0.000142065 0.000251840 -0.000043084 10 1 0.000350496 0.000136928 0.000241453 11 1 -0.000101204 -0.000255364 0.000161385 12 8 0.000322046 -0.001161394 -0.000337613 13 6 0.000346222 -0.000036112 -0.000604744 14 1 0.000084783 0.000290950 0.000266394 15 1 0.000070975 0.000147025 -0.000135227 16 1 -0.000196360 0.000180144 -0.000132572 17 6 0.000149932 -0.000172489 0.000595865 18 6 0.000176275 -0.000013492 -0.000237994 19 1 -0.000710686 0.000092099 -0.000081819 20 1 0.000376579 -0.000316201 -0.000427456 21 6 0.000083934 0.000051842 0.000347486 22 1 -0.000065171 0.000318233 0.000071358 23 1 -0.000374042 0.000106062 0.000089179 24 1 -0.000092880 -0.000064052 0.000251707 25 7 -0.001357008 0.000474060 0.001096058 26 1 -0.000167791 -0.000056592 -0.000116969 27 1 -0.000050873 -0.000085543 -0.000114450 28 1 0.001040814 0.000806406 -0.000468634 29 1 0.000645471 -0.000382633 -0.000433748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935211 RMS 0.000528990 Leave Link 716 at Fri Aug 2 18:55:24 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001300471 RMS 0.000351049 Search for a local minimum. Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35105D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -1.53D-04 DEPred=-9.25D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.2000D+00 5.3115D-01 Trust test= 1.65D+00 RLast= 1.77D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00143 0.00274 0.00302 0.00385 0.00648 Eigenvalues --- 0.00861 0.01086 0.01195 0.01392 0.01529 Eigenvalues --- 0.02246 0.02552 0.03118 0.03121 0.04030 Eigenvalues --- 0.05586 0.05633 0.05871 0.06219 0.07327 Eigenvalues --- 0.07375 0.07447 0.07768 0.07828 0.08487 Eigenvalues --- 0.09207 0.09991 0.10246 0.10618 0.11276 Eigenvalues --- 0.15023 0.15739 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16182 0.16227 0.16354 0.16449 Eigenvalues --- 0.16664 0.19254 0.20224 0.21695 0.24870 Eigenvalues --- 0.25027 0.25572 0.28349 0.28610 0.30959 Eigenvalues --- 0.32818 0.33524 0.34368 0.34720 0.34914 Eigenvalues --- 0.34935 0.34982 0.35100 0.35130 0.35190 Eigenvalues --- 0.35319 0.35416 0.35701 0.36350 0.36518 Eigenvalues --- 0.37183 0.38543 0.41327 0.42706 0.43812 Eigenvalues --- 0.44049 0.44199 0.44411 0.61487 0.77424 Eigenvalues --- 0.99531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-3.52683792D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.53D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3200442266D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 5.19D-03 Info= 0 Equed=N FErr= 1.66D-14 BErr= 1.94D-17 Old DIIS coefficients: 3.12696 -2.12696 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.11117210 RMS(Int)= 0.00255023 Iteration 2 RMS(Cart)= 0.00622728 RMS(Int)= 0.00089076 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00089075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089075 ITry= 1 IFail=0 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07000 -0.00041 0.00070 -0.00176 -0.00106 2.06894 R2 2.70553 -0.00003 -0.00042 0.00194 0.00292 2.70845 R3 2.70203 0.00065 -0.00048 0.00270 0.00245 2.70449 R4 2.82808 0.00044 0.00144 0.00067 0.00211 2.83018 R5 2.74127 -0.00095 -0.00756 -0.00429 -0.01272 2.72854 R6 2.92401 0.00014 -0.00171 -0.00154 -0.00326 2.92075 R7 2.66827 0.00047 0.01054 0.00179 0.01111 2.67938 R8 2.86192 0.00055 0.00039 0.00011 0.00049 2.86241 R9 2.74461 0.00031 -0.01049 0.00215 -0.00789 2.73672 R10 2.30974 0.00065 -0.00104 0.00071 -0.00033 2.30941 R11 2.81636 0.00079 -0.00097 0.00098 0.00001 2.81637 R12 2.06033 0.00026 0.00005 0.00002 0.00007 2.06039 R13 2.06308 0.00039 0.00031 0.00051 0.00082 2.06390 R14 2.05984 0.00024 -0.00011 0.00038 0.00026 2.06011 R15 3.06846 -0.00074 0.02648 0.00352 0.02999 3.09845 R16 2.07031 0.00040 -0.00038 0.00027 -0.00011 2.07020 R17 2.05654 0.00015 0.00038 -0.00006 0.00032 2.05686 R18 2.06153 0.00028 0.00038 0.00083 0.00120 2.06274 R19 2.51722 0.00075 -0.00104 0.00082 -0.00022 2.51700 R20 2.83599 0.00097 0.00386 -0.00051 0.00335 2.83934 R21 2.04528 0.00072 0.00047 0.00070 0.00117 2.04645 R22 2.04709 0.00064 0.00029 0.00058 0.00087 2.04796 R23 2.06437 0.00028 0.00016 0.00026 0.00042 2.06479 R24 2.05796 0.00037 -0.00025 0.00054 0.00028 2.05825 R25 2.06538 0.00023 0.00061 0.00013 0.00074 2.06612 R26 1.92963 -0.00019 0.00030 -0.00039 -0.00009 1.92954 R27 1.92875 0.00015 -0.00006 0.00056 0.00050 1.92925 R28 2.01669 0.00016 -0.00362 -0.00022 -0.00383 2.01286 R29 1.93563 -0.00073 -0.00120 -0.00088 -0.00208 1.93355 A1 1.90378 0.00040 0.00137 0.00115 0.00268 1.90645 A2 1.91581 0.00004 -0.00085 -0.00319 -0.00417 1.91163 A3 1.97337 -0.00022 -0.00245 -0.00050 -0.00311 1.97026 A4 1.79311 -0.00037 0.00530 0.00206 0.00598 1.79909 A5 1.91474 -0.00018 -0.00259 -0.00131 -0.00337 1.91137 A6 1.95407 0.00033 -0.00003 0.00202 0.00285 1.95692 A7 1.85574 0.00015 0.00178 0.00162 0.00386 1.85960 A8 1.83324 -0.00012 -0.00503 -0.00116 -0.00872 1.82452 A9 1.95025 0.00003 0.00078 0.00147 0.00328 1.95353 A10 1.91267 -0.00022 -0.00772 -0.00781 -0.01465 1.89802 A11 1.97307 -0.00017 0.00490 0.00406 0.00815 1.98122 A12 1.93226 0.00032 0.00431 0.00127 0.00629 1.93854 A13 1.76051 0.00009 -0.00042 -0.00120 -0.00316 1.75734 A14 1.80808 0.00026 -0.01461 -0.00318 -0.02289 1.78519 A15 2.10600 -0.00086 0.00218 0.00279 0.00494 2.11093 A16 2.03866 0.00090 -0.00577 -0.00013 -0.00595 2.03271 A17 2.13842 -0.00003 0.00356 -0.00239 0.00112 2.13954 A18 1.87890 0.00012 0.00406 0.00224 -0.00038 1.87853 A19 1.92688 -0.00002 0.00317 -0.00081 0.00236 1.92924 A20 1.93312 0.00024 -0.00150 0.00092 -0.00058 1.93254 A21 1.89051 -0.00014 -0.00194 0.00117 -0.00077 1.88974 A22 1.90617 -0.00009 0.00174 -0.00032 0.00142 1.90759 A23 1.89778 0.00006 -0.00252 -0.00006 -0.00258 1.89520 A24 1.90893 -0.00005 0.00097 -0.00091 0.00005 1.90898 A25 2.26125 -0.00124 -0.02086 0.00355 -0.01732 2.24393 A26 1.89633 0.00004 0.00318 -0.00035 0.00283 1.89916 A27 1.92100 0.00019 0.00282 -0.00041 0.00239 1.92340 A28 1.93074 0.00009 -0.00330 0.00032 -0.00298 1.92777 A29 1.89794 -0.00009 0.00049 0.00130 0.00178 1.89972 A30 1.87253 -0.00009 -0.00051 0.00009 -0.00042 1.87211 A31 1.94379 -0.00014 -0.00255 -0.00091 -0.00346 1.94034 A32 2.06079 -0.00060 0.00205 -0.00139 0.00066 2.06145 A33 2.04353 0.00040 -0.00314 0.00221 -0.00093 2.04260 A34 2.17886 0.00021 0.00108 -0.00081 0.00027 2.17913 A35 2.11588 0.00008 -0.00134 0.00105 -0.00029 2.11559 A36 2.12848 -0.00013 0.00142 -0.00128 0.00014 2.12862 A37 2.03882 0.00005 -0.00008 0.00023 0.00015 2.03897 A38 1.93132 0.00015 -0.00053 0.00032 -0.00022 1.93110 A39 1.92917 0.00013 0.00268 -0.00082 0.00186 1.93103 A40 1.93681 0.00014 -0.00017 0.00038 0.00021 1.93702 A41 1.89605 -0.00020 -0.00042 -0.00053 -0.00095 1.89509 A42 1.87577 -0.00007 -0.00011 0.00115 0.00103 1.87680 A43 1.89320 -0.00017 -0.00155 -0.00047 -0.00202 1.89118 A44 1.91010 -0.00021 -0.00185 -0.00061 -0.00257 1.90753 A45 1.93514 -0.00001 -0.00102 -0.00043 -0.00149 1.93365 A46 1.92619 -0.00015 0.01063 -0.00306 0.00762 1.93381 A47 1.93068 -0.00019 -0.00996 -0.00032 -0.01036 1.92033 A48 1.91680 -0.00016 -0.00563 0.00059 -0.00507 1.91173 A49 1.84421 0.00074 0.00816 0.00394 0.01211 1.85632 A50 3.17331 -0.00130 0.03989 -0.03410 0.00581 3.17912 A51 3.16468 0.00017 -0.01460 0.00228 -0.01236 3.15232 D1 1.27893 0.00026 0.01352 0.00604 0.01972 1.29866 D2 -0.75312 0.00023 0.01128 0.00815 0.02034 -0.73278 D3 -2.83396 0.00013 0.00965 0.00532 0.01539 -2.81857 D4 -1.51436 -0.00056 -0.08622 -0.02898 -0.11484 -1.62920 D5 0.50906 -0.00028 -0.08231 -0.02797 -0.11052 0.39854 D6 2.56226 -0.00054 -0.08233 -0.02739 -0.10970 2.45256 D7 0.08894 -0.00004 0.00867 -0.00636 0.00235 0.09129 D8 -3.05635 -0.00001 0.00613 -0.00436 0.00181 -3.05454 D9 -2.04032 -0.00027 0.01049 -0.00655 0.00348 -2.03685 D10 1.09757 -0.00024 0.00795 -0.00455 0.00294 1.10051 D11 2.26387 0.00010 0.00558 -0.00941 -0.00341 2.26047 D12 -0.88142 0.00013 0.00304 -0.00741 -0.00394 -0.88536 D13 -2.44790 -0.00003 -0.09424 -0.02289 -0.11651 -2.56440 D14 -0.42104 -0.00027 -0.10451 -0.03155 -0.13533 -0.55637 D15 1.67491 0.00006 -0.10199 -0.02994 -0.13138 1.54353 D16 -0.15975 -0.00003 0.04948 -0.05837 -0.01004 -0.16979 D17 2.99759 -0.00014 0.05205 -0.07722 -0.02634 2.97124 D18 -2.13246 0.00013 0.05805 -0.05417 0.00492 -2.12755 D19 1.02487 0.00002 0.06061 -0.07303 -0.01138 1.01349 D20 1.98635 0.00000 0.05474 -0.05285 0.00201 1.98835 D21 -1.13950 -0.00011 0.05730 -0.07171 -0.01430 -1.15380 D22 -0.05055 0.00032 0.11463 0.03682 0.15171 0.10115 D23 1.93672 0.00033 0.11061 0.03457 0.14535 2.08207 D24 -2.15840 0.00018 0.11440 0.03507 0.14967 -2.00873 D25 -3.04349 0.00013 0.00799 0.01750 0.02648 -3.01701 D26 1.12612 0.00010 0.00467 0.01783 0.02350 1.14961 D27 -0.96734 0.00010 0.00560 0.01766 0.02426 -0.94308 D28 1.14697 0.00003 0.00169 0.01148 0.01323 1.16019 D29 -0.96661 0.00000 -0.00163 0.01181 0.01024 -0.95637 D30 -3.06007 0.00001 -0.00070 0.01164 0.01100 -3.04907 D31 -1.00663 0.00020 0.00496 0.01778 0.02168 -0.98495 D32 -3.12021 0.00017 0.00164 0.01811 0.01869 -3.10151 D33 1.06952 0.00018 0.00257 0.01794 0.01946 1.08897 D34 0.72808 0.00033 0.05754 0.01493 0.07092 0.79901 D35 0.05278 -0.00010 -0.02590 -0.02146 -0.04739 0.00538 D36 -3.10548 0.00002 -0.02869 -0.00148 -0.03013 -3.13562 D37 1.32525 0.00001 -0.02107 0.00513 -0.01596 1.30929 D38 -2.88151 0.00004 -0.01690 0.00626 -0.01065 -2.89216 D39 -0.72597 0.00005 -0.02046 0.00504 -0.01543 -0.74140 D40 -1.80028 -0.00009 -0.01844 -0.01416 -0.03259 -1.83287 D41 0.27615 -0.00006 -0.01427 -0.01303 -0.02728 0.24887 D42 2.43169 -0.00005 -0.01783 -0.01424 -0.03206 2.39963 D43 -2.15870 -0.00003 -0.05474 -0.02079 -0.07540 -2.23410 D44 2.00780 -0.00011 -0.02911 -0.03166 -0.06083 1.94697 D45 -0.07888 0.00015 -0.03339 -0.02338 -0.05683 -0.13571 D46 3.13417 0.00007 -0.00332 0.00149 -0.00184 3.13233 D47 -0.01216 0.00005 -0.00371 0.00094 -0.00278 -0.01494 D48 -0.00341 0.00003 -0.00056 -0.00069 -0.00125 -0.00466 D49 3.13344 0.00002 -0.00095 -0.00124 -0.00219 3.13125 D50 1.05310 0.00004 0.00936 0.00086 0.01022 1.06332 D51 -3.12889 -0.00002 0.01024 -0.00014 0.01010 -3.11880 D52 -1.02767 -0.00006 0.00995 -0.00103 0.00892 -1.01874 D53 -2.09246 0.00007 0.00663 0.00301 0.00964 -2.08283 D54 0.00872 0.00001 0.00751 0.00201 0.00952 0.01824 D55 2.10995 -0.00003 0.00722 0.00112 0.00835 2.11830 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.300592 0.001800 NO RMS Displacement 0.111831 0.001200 NO Predicted change in Energy=-1.926477D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 18:57:49 2024, MaxMem= 262144000 cpu: 144.0 elap: 144.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247020 -0.388207 -0.562128 2 6 0 0.605342 0.546313 0.429452 3 1 0 -0.916919 -0.882933 -1.481338 4 8 0 -0.843145 -1.172621 0.567382 5 8 0 0.576339 -0.887314 0.598783 6 6 0 1.891135 0.869819 -0.364872 7 8 0 -0.518420 0.831068 -0.386894 8 6 0 0.514289 1.274399 1.754588 9 1 0 0.411240 2.348011 1.594845 10 1 0 1.401450 1.083434 2.362299 11 1 0 -0.369586 0.915142 2.281987 12 8 0 2.737387 0.011709 -0.567374 13 6 0 2.031646 2.268411 -0.860219 14 1 0 2.290222 2.917698 -0.016601 15 1 0 2.824253 2.325906 -1.603980 16 1 0 1.083618 2.626440 -1.265866 17 6 0 -2.728251 -0.171607 -0.516858 18 6 0 -3.467096 -0.678713 -1.502259 19 1 0 -4.543364 -0.559441 -1.515251 20 1 0 -3.025394 -1.223197 -2.328644 21 6 0 -3.269689 0.603444 0.650910 22 1 0 -2.851022 1.612495 0.670960 23 1 0 -4.354632 0.678969 0.591731 24 1 0 -3.009247 0.119939 1.596316 25 7 0 2.766248 -2.577735 0.211845 26 1 0 3.647789 -2.780478 0.685513 27 1 0 2.666660 -3.195874 -0.594539 28 1 0 2.730832 -1.560417 -0.101798 29 1 0 1.974131 -2.711695 0.845500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299523 0.000000 3 H 1.094837 2.830396 0.000000 4 O 1.433252 2.252082 2.070414 0.000000 5 O 2.218436 1.443884 2.560613 1.448212 0.000000 6 C 3.386674 1.545597 3.493395 3.537930 2.396839 7 O 1.431152 1.417867 2.072295 2.242957 2.263380 8 C 3.351663 1.514723 4.144111 3.039736 2.452089 9 H 3.858659 2.154515 4.654665 3.876082 3.389208 10 H 4.210985 2.158283 4.900508 3.653727 2.770315 11 H 3.249246 2.125655 4.206574 2.742788 2.641363 12 O 4.004430 2.413520 3.871649 3.938339 2.615013 13 C 4.230381 2.581320 4.360137 4.705652 3.768979 14 H 4.872237 2.943000 5.184207 5.185531 4.218319 15 H 5.002712 3.496478 4.930320 5.514010 4.497784 16 H 3.874948 2.725762 4.045278 4.637465 4.010077 17 C 1.497668 3.538892 2.171895 2.393999 3.560506 18 C 2.428369 4.670862 2.558426 3.378236 4.561497 19 H 3.435644 5.613710 3.641003 4.290102 5.548693 20 H 2.642045 4.890859 2.297689 3.626532 4.653507 21 C 2.558519 3.881775 3.505898 3.008239 4.125167 22 H 2.845371 3.625124 3.821034 3.434992 4.242765 23 H 3.482457 4.964401 4.307554 3.969826 5.173757 24 H 2.832408 3.822123 3.854289 2.724228 3.855653 25 N 4.636743 3.804805 4.393739 3.889533 2.793375 26 H 5.589161 4.515483 5.397451 4.771545 3.609072 27 H 4.816735 4.393353 4.356392 4.214539 3.335102 28 H 4.172444 3.039448 3.958308 3.656706 2.363413 29 H 4.213767 3.558271 4.137236 3.222288 2.311506 6 7 8 9 10 6 C 0.000000 7 O 2.409968 0.000000 8 C 2.559590 2.418465 0.000000 9 H 2.866292 2.663207 1.090312 0.000000 10 H 2.779007 3.362685 1.092170 1.780073 0.000000 11 H 3.481203 2.674350 1.090161 1.770584 1.780826 12 O 1.222089 3.362172 3.453702 3.942646 3.393568 13 C 1.490359 2.965270 3.182396 2.942684 3.490836 14 H 2.115271 3.518467 2.998579 2.540054 3.132667 15 H 2.127507 3.858666 4.209700 4.006944 4.393116 16 H 2.132977 2.561734 3.357870 2.951827 3.955435 17 C 4.737763 2.430144 4.214792 4.545786 5.188362 18 C 5.692297 3.495449 5.502102 5.813312 6.460860 19 H 6.690960 4.405324 6.295608 6.532539 7.285276 20 H 5.692924 3.778269 5.953161 6.321214 6.849996 21 C 5.266581 2.949293 3.998347 4.181359 4.997878 22 H 4.910455 2.677819 3.551602 3.469424 4.606957 23 H 6.321481 3.961990 5.041148 5.148347 6.035809 24 H 5.331259 3.262368 3.711218 4.082161 4.579225 25 N 3.603339 4.771527 4.721261 5.632204 4.459964 26 H 4.184950 5.616994 5.234861 6.132173 4.773622 27 H 4.145364 5.138493 5.489484 6.372989 5.353141 28 H 2.584637 4.044517 4.049125 4.851280 3.850841 29 H 3.781419 4.503640 4.341258 5.348343 4.126941 11 12 13 14 15 11 H 0.000000 12 O 4.311419 0.000000 13 C 4.179797 2.382547 0.000000 14 H 4.045778 2.991334 1.095503 0.000000 15 H 5.224136 2.537243 1.088445 1.776282 0.000000 16 H 4.198524 3.171697 1.091555 1.761076 1.798458 17 C 3.818096 5.468945 5.359869 5.914316 6.184634 18 C 5.143487 6.312393 6.271675 6.948961 6.972743 19 H 5.832138 7.364375 7.187250 7.812448 7.912956 20 H 5.734434 6.151155 6.318326 7.123786 6.880381 21 C 3.341881 6.157867 5.758452 6.059204 6.722167 22 H 3.039611 5.943593 5.158990 5.348709 6.155733 23 H 4.335128 7.217028 6.739364 7.038186 7.685697 24 H 2.840828 6.141423 6.005089 6.205911 7.009843 25 N 5.130217 2.704299 5.017379 5.520740 5.229366 26 H 5.687323 3.192940 5.522000 5.899590 5.656425 27 H 5.864609 3.208478 5.507471 6.152356 5.615501 28 H 4.628544 1.639629 3.965348 4.500546 4.167587 29 H 4.550873 3.161598 5.264432 5.703788 5.665693 16 17 18 19 20 16 H 0.000000 17 C 4.787528 0.000000 18 C 5.629290 1.331940 0.000000 19 H 6.471086 2.107567 1.082935 0.000000 20 H 5.730024 2.115822 1.083733 1.845648 0.000000 21 C 5.168929 1.502512 2.513769 2.768899 3.503433 22 H 4.501197 2.146859 3.217462 3.515799 4.131486 23 H 6.067773 2.144193 2.648738 2.451255 3.730107 24 H 5.588038 2.151619 3.232436 3.535098 4.148444 25 N 5.665537 6.042348 6.737879 7.777326 6.467764 26 H 6.294253 6.993267 7.734685 8.767631 7.486096 27 H 6.070918 6.185247 6.692012 7.731943 6.268816 28 H 4.647380 5.648243 6.415061 7.477549 6.181157 29 H 5.809180 5.515475 6.265137 7.258312 6.106232 21 22 23 24 25 21 C 0.000000 22 H 1.092642 0.000000 23 H 1.089177 1.771607 0.000000 24 H 1.093343 1.763247 1.769679 0.000000 25 N 6.837047 7.023000 7.839475 6.523078 0.000000 26 H 7.700885 7.844295 8.718676 7.318341 1.021068 27 H 7.157248 7.427430 8.106799 6.928953 1.020916 28 H 6.423014 6.466964 7.463219 6.217371 1.065158 29 H 6.206904 6.481604 7.184305 5.780652 1.023188 26 27 28 29 26 H 0.000000 27 H 1.665443 0.000000 28 H 1.717329 1.709278 0.000000 29 H 1.682694 1.669652 1.671948 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.33D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271957 0.433087 -0.477235 2 6 0 -0.602758 -0.572663 0.395528 3 1 0 0.977233 0.936396 -1.403780 4 8 0 0.785472 1.183327 0.642893 5 8 0 -0.624723 0.857583 0.592283 6 6 0 -1.834195 -0.916492 -0.472927 7 8 0 0.570925 -0.809454 -0.363910 8 6 0 -0.561554 -1.323955 1.710158 9 1 0 -0.418804 -2.390870 1.536678 10 1 0 -1.485169 -1.170108 2.272386 11 1 0 0.281958 -0.950440 2.291042 12 8 0 -2.693082 -0.078724 -0.705219 13 6 0 -1.907100 -2.308419 -1.000557 14 1 0 -2.191400 -2.981286 -0.184132 15 1 0 -2.656741 -2.373501 -1.787015 16 1 0 -0.928671 -2.631511 -1.360805 17 6 0 2.754331 0.257445 -0.355889 18 6 0 3.529746 0.804546 -1.290489 19 1 0 4.608189 0.715918 -1.247434 20 1 0 3.117208 1.352605 -2.129487 21 6 0 3.254877 -0.524985 0.825127 22 1 0 2.865372 -1.545628 0.804113 23 1 0 4.343174 -0.568733 0.823336 24 1 0 2.930198 -0.067796 1.763722 25 7 0 -2.839192 2.492966 0.118368 26 1 0 -3.750366 2.661392 0.547291 27 1 0 -2.714668 3.129488 -0.670049 28 1 0 -2.757355 1.483450 -0.211391 29 1 0 -2.086379 2.636631 0.796267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1352340 0.5130603 0.4381408 Leave Link 202 at Fri Aug 2 18:57:50 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4233327431 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450292099 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3783035332 Hartrees. Leave Link 301 at Fri Aug 2 18:57:50 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 18:58:03 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 18:58:04 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999873 0.013207 -0.000995 -0.008889 Ang= 1.83 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.141272247165 Leave Link 401 at Fri Aug 2 18:58:23 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.008035841638 DIIS: error= 4.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.008035841638 IErMin= 1 ErrMin= 4.76D-03 ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 GapD= 0.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.51D-03 MaxDP=7.97D-01 OVMax= 4.16D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.06D-03 CP: 1.07D+00 E= -670.042537468922 Delta-E= -0.034501627284 Rises=F Damp=F DIIS: error= 7.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.042537468922 IErMin= 2 ErrMin= 7.00D-04 ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-04 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03 Coeff-Com: -0.119D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D-01 0.101D+01 Gap= 0.183 Goal= None Shift= 0.000 RMSDP=4.92D-04 MaxDP=2.95D-02 DE=-3.45D-02 OVMax= 9.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.16D-04 CP: 1.06D+00 1.03D+00 E= -670.042271510707 Delta-E= 0.000265958216 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.042537468922 IErMin= 2 ErrMin= 7.00D-04 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 5.71D-04 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: -0.260D-01 0.614D+00 0.412D+00 Coeff-En: 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.551D-02 0.604D+00 0.401D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=3.80D-02 DE= 2.66D-04 OVMax= 5.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 1.07D+00 1.04D+00 7.10D-01 E= -670.043083823723 Delta-E= -0.000812313017 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043083823723 IErMin= 4 ErrMin= 2.83D-04 ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 5.71D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.108D-01 0.205D+00 0.212D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.108D-01 0.204D+00 0.211D+00 0.596D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.32D-05 MaxDP=7.83D-03 DE=-8.12D-04 OVMax= 1.68D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.48D-05 CP: 1.07D+00 1.04D+00 6.58D-01 7.97D-01 E= -670.043113224820 Delta-E= -0.000029401096 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043113224820 IErMin= 5 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 4.90D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.311D-02 0.421D-01 0.735D-01 0.381D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: -0.310D-02 0.421D-01 0.734D-01 0.380D+00 0.507D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=4.32D-03 DE=-2.94D-05 OVMax= 7.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-05 CP: 1.07D+00 1.04D+00 6.82D-01 7.80D-01 7.28D-01 E= -670.043121810991 Delta-E= -0.000008586171 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043121810991 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-03-0.231D-02 0.157D-01 0.151D+00 0.287D+00 0.548D+00 Coeff: -0.453D-03-0.231D-02 0.157D-01 0.151D+00 0.287D+00 0.548D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=6.73D-04 DE=-8.59D-06 OVMax= 3.94D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.23D-06 CP: 1.07D+00 1.04D+00 6.87D-01 7.99D-01 7.11D-01 CP: 7.38D-01 E= -670.043122609358 Delta-E= -0.000000798367 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043122609358 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.709D-02-0.547D-03 0.376D-01 0.913D-01 0.281D+00 Coeff-Com: 0.598D+00 Coeff: 0.125D-03-0.709D-02-0.547D-03 0.376D-01 0.913D-01 0.281D+00 Coeff: 0.598D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.05D-04 DE=-7.98D-07 OVMax= 1.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.09D-06 CP: 1.07D+00 1.04D+00 6.89D-01 8.05D-01 7.09D-01 CP: 7.13D-01 8.65D-01 E= -670.043122678624 Delta-E= -0.000000069267 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043122678624 IErMin= 8 ErrMin= 4.84D-06 ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-09 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.383D-02-0.193D-02 0.504D-02 0.195D-01 0.935D-01 Coeff-Com: 0.321D+00 0.567D+00 Coeff: 0.115D-03-0.383D-02-0.193D-02 0.504D-02 0.195D-01 0.935D-01 Coeff: 0.321D+00 0.567D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=6.67D-05 DE=-6.93D-08 OVMax= 3.98D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.16D-07 CP: 1.07D+00 1.04D+00 6.89D-01 8.04D-01 7.14D-01 CP: 7.31D-01 9.00D-01 9.13D-01 E= -670.043122686690 Delta-E= -0.000000008066 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043122686690 IErMin= 9 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 9.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-04-0.751D-03-0.794D-03-0.288D-02-0.429D-02 0.236D-02 Coeff-Com: 0.673D-01 0.277D+00 0.662D+00 Coeff: 0.356D-04-0.751D-03-0.794D-03-0.288D-02-0.429D-02 0.236D-02 Coeff: 0.673D-01 0.277D+00 0.662D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.11D-07 MaxDP=3.74D-05 DE=-8.07D-09 OVMax= 1.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.07D+00 1.04D+00 6.89D-01 8.05D-01 7.14D-01 CP: 7.34D-01 9.25D-01 9.32D-01 9.34D-01 E= -670.043122687691 Delta-E= -0.000000001001 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043122687691 IErMin=10 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-05 0.893D-04-0.141D-03-0.185D-02-0.416D-02-0.939D-02 Coeff-Com: -0.231D-02 0.748D-01 0.352D+00 0.591D+00 Coeff: 0.503D-05 0.893D-04-0.141D-03-0.185D-02-0.416D-02-0.939D-02 Coeff: -0.231D-02 0.748D-01 0.352D+00 0.591D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=9.71D-06 DE=-1.00D-09 OVMax= 5.58D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.85D-08 CP: 1.07D+00 1.04D+00 6.89D-01 8.04D-01 7.13D-01 CP: 7.34D-01 9.32D-01 9.53D-01 9.77D-01 7.95D-01 E= -670.043122687824 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.043122687824 IErMin=11 ErrMin= 2.43D-07 ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-05 0.194D-03 0.244D-04-0.910D-03-0.236D-02-0.724D-02 Coeff-Com: -0.123D-01 0.835D-02 0.140D+00 0.390D+00 0.485D+00 Coeff: -0.267D-05 0.194D-03 0.244D-04-0.910D-03-0.236D-02-0.724D-02 Coeff: -0.123D-01 0.835D-02 0.140D+00 0.390D+00 0.485D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=9.32D-06 DE=-1.33D-10 OVMax= 1.52D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.02D-08 CP: 1.07D+00 1.04D+00 6.89D-01 8.04D-01 7.13D-01 CP: 7.33D-01 9.34D-01 9.61D-01 9.79D-01 7.74D-01 CP: 6.53D-01 E= -670.043122687865 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.043122687865 IErMin=12 ErrMin= 5.76D-08 ErrMax= 5.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 4.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-05 0.797D-04 0.235D-04-0.242D-03-0.653D-03-0.243D-02 Coeff-Com: -0.573D-02-0.430D-02 0.293D-01 0.122D+00 0.234D+00 0.628D+00 Coeff: -0.164D-05 0.797D-04 0.235D-04-0.242D-03-0.653D-03-0.243D-02 Coeff: -0.573D-02-0.430D-02 0.293D-01 0.122D+00 0.234D+00 0.628D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.44D-06 DE=-4.12D-11 OVMax= 5.65D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.07D+00 1.04D+00 6.89D-01 8.04D-01 7.13D-01 CP: 7.33D-01 9.35D-01 9.62D-01 9.87D-01 7.80D-01 CP: 7.36D-01 9.24D-01 E= -670.043122687867 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -670.043122687867 IErMin=13 ErrMin= 2.90D-08 ErrMax= 2.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-13 BMatP= 2.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-06 0.143D-04 0.103D-04 0.172D-04 0.273D-04-0.218D-03 Coeff-Com: -0.142D-02-0.415D-02-0.655D-02 0.670D-02 0.655D-01 0.403D+00 Coeff-Com: 0.537D+00 Coeff: -0.537D-06 0.143D-04 0.103D-04 0.172D-04 0.273D-04-0.218D-03 Coeff: -0.142D-02-0.415D-02-0.655D-02 0.670D-02 0.655D-01 0.403D+00 Coeff: 0.537D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=6.71D-07 DE=-2.27D-12 OVMax= 2.92D-07 SCF Done: E(RB3LYP) = -670.043122688 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0038 KE= 6.674767717573D+02 PE=-3.365700353876D+03 EE= 1.121802155898D+03 Leave Link 502 at Fri Aug 2 19:04:45 2024, MaxMem= 262144000 cpu: 381.3 elap: 382.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:04:50 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:04:50 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:06:11 2024, MaxMem= 262144000 cpu: 80.6 elap: 81.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-3.01835768D+00 1.96047359D+00 8.18296866D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402579 -0.001413386 -0.001365556 2 6 0.000011471 -0.001563025 -0.000836687 3 1 -0.000299364 0.000438959 0.000377860 4 8 -0.001807411 -0.001174551 -0.000495065 5 8 0.002038393 0.001626714 0.000799198 6 6 -0.001695880 0.001429494 -0.000838925 7 8 0.002216850 0.000772835 0.000036256 8 6 0.000277089 -0.000131264 0.000524138 9 1 0.000069875 0.000076556 -0.000289956 10 1 0.000148991 0.000296542 0.000283818 11 1 0.000178923 -0.000114947 0.000274021 12 8 -0.000140794 -0.002315973 0.001684548 13 6 0.000540485 0.000429340 -0.000695390 14 1 0.000005283 0.000276412 0.000269498 15 1 0.000130465 -0.000105805 0.000120418 16 1 0.000002800 0.000023401 0.000139024 17 6 0.000388037 0.000027641 0.001507575 18 6 -0.000295720 0.000046090 -0.000400251 19 1 -0.000313748 0.000075925 -0.000117623 20 1 0.000243790 -0.000228446 -0.000118790 21 6 0.000279243 -0.000356660 -0.000113636 22 1 -0.000082578 0.000210100 0.000006366 23 1 -0.000247827 0.000087299 -0.000038811 24 1 -0.000166946 -0.000041448 0.000035822 25 7 -0.000270840 0.000398247 -0.000092784 26 1 -0.000355822 -0.000180828 0.000429087 27 1 -0.000245860 -0.000136643 -0.000115840 28 1 0.000619541 0.001692645 -0.001017192 29 1 0.000174133 -0.000145225 0.000048876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315973 RMS 0.000768153 Leave Link 716 at Fri Aug 2 19:06:12 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003359497 RMS 0.000599350 Search for a local minimum. Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59935D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.33D-04 DEPred=-1.93D-04 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.2000D+00 1.2971D+00 Trust test= 6.91D-01 RLast= 4.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00198 0.00260 0.00352 0.00383 0.00646 Eigenvalues --- 0.00860 0.01090 0.01252 0.01395 0.01586 Eigenvalues --- 0.02251 0.02517 0.03118 0.03120 0.04105 Eigenvalues --- 0.05559 0.05605 0.05874 0.06245 0.07318 Eigenvalues --- 0.07372 0.07460 0.07805 0.07856 0.08575 Eigenvalues --- 0.09005 0.10079 0.10272 0.10614 0.11224 Eigenvalues --- 0.14885 0.15727 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16060 0.16183 0.16270 0.16378 0.16521 Eigenvalues --- 0.16717 0.19090 0.20535 0.21564 0.24977 Eigenvalues --- 0.25046 0.25676 0.28263 0.28581 0.31012 Eigenvalues --- 0.32837 0.33476 0.34353 0.34713 0.34915 Eigenvalues --- 0.34932 0.34996 0.35101 0.35128 0.35189 Eigenvalues --- 0.35316 0.35411 0.35652 0.36163 0.36515 Eigenvalues --- 0.37234 0.38988 0.41136 0.43146 0.43849 Eigenvalues --- 0.44081 0.44201 0.44489 0.61459 0.78328 Eigenvalues --- 0.99800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.40765525D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.33D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1075764376D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 9.68D-04 Info= 0 Equed=N FErr= 4.94D-14 BErr= 6.56D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.66154 0.93718 -0.59872 Iteration 1 RMS(Cart)= 0.02525555 RMS(Int)= 0.00030221 Iteration 2 RMS(Cart)= 0.00031964 RMS(Int)= 0.00015967 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015967 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06894 -0.00061 0.00057 -0.00068 -0.00011 2.06883 R2 2.70845 0.00017 -0.00111 -0.00026 -0.00113 2.70732 R3 2.70449 0.00198 -0.00097 0.00198 0.00107 2.70555 R4 2.83018 0.00019 -0.00028 0.00115 0.00087 2.83105 R5 2.72854 -0.00049 0.00204 -0.00260 -0.00073 2.72782 R6 2.92075 -0.00071 0.00059 0.00027 0.00086 2.92161 R7 2.67938 -0.00037 -0.00060 -0.00092 -0.00172 2.67766 R8 2.86241 0.00071 -0.00005 0.00224 0.00219 2.86460 R9 2.73672 0.00206 -0.00047 0.00163 0.00122 2.73795 R10 2.30941 0.00017 -0.00020 0.00069 0.00050 2.30991 R11 2.81637 0.00070 -0.00029 0.00083 0.00054 2.81691 R12 2.06039 0.00011 -0.00001 0.00014 0.00014 2.06053 R13 2.06390 0.00023 -0.00018 0.00038 0.00020 2.06410 R14 2.06011 0.00003 -0.00012 0.00012 -0.00001 2.06010 R15 3.09845 -0.00177 -0.00223 -0.00967 -0.01190 3.08655 R16 2.07020 0.00037 -0.00008 0.00065 0.00057 2.07077 R17 2.05686 0.00001 0.00001 0.00010 0.00011 2.05697 R18 2.06274 -0.00005 -0.00030 0.00003 -0.00027 2.06247 R19 2.51700 0.00071 -0.00024 0.00053 0.00030 2.51730 R20 2.83934 -0.00006 0.00002 0.00045 0.00047 2.83980 R21 2.04645 0.00032 -0.00026 0.00064 0.00039 2.04684 R22 2.04796 0.00030 -0.00021 0.00060 0.00039 2.04835 R23 2.06479 0.00016 -0.00009 0.00030 0.00021 2.06500 R24 2.05825 0.00025 -0.00017 0.00043 0.00026 2.05850 R25 2.06612 0.00001 -0.00007 0.00003 -0.00004 2.06608 R26 1.92954 -0.00007 0.00012 -0.00018 -0.00006 1.92948 R27 1.92925 0.00020 -0.00019 0.00022 0.00004 1.92929 R28 2.01286 0.00012 0.00022 0.00182 0.00204 2.01489 R29 1.93355 -0.00009 0.00035 -0.00050 -0.00016 1.93339 A1 1.90645 0.00027 -0.00050 0.00211 0.00162 1.90807 A2 1.91163 -0.00046 0.00116 -0.00174 -0.00061 1.91102 A3 1.97026 -0.00007 0.00032 -0.00161 -0.00132 1.96895 A4 1.79909 -0.00036 -0.00044 0.00161 0.00094 1.80003 A5 1.91137 -0.00026 0.00037 -0.00150 -0.00103 1.91034 A6 1.95692 0.00086 -0.00097 0.00147 0.00064 1.95756 A7 1.85960 -0.00013 -0.00077 0.00202 0.00134 1.86094 A8 1.82452 -0.00005 0.00145 0.00099 0.00199 1.82650 A9 1.95353 0.00018 -0.00088 -0.00018 -0.00088 1.95265 A10 1.89802 0.00025 0.00265 0.00027 0.00307 1.90109 A11 1.98122 -0.00053 -0.00129 -0.00422 -0.00565 1.97557 A12 1.93854 0.00030 -0.00084 0.00156 0.00084 1.93939 A13 1.75734 -0.00020 0.00094 0.00487 0.00548 1.76282 A14 1.78519 0.00055 0.00337 0.00462 0.00703 1.79222 A15 2.11093 -0.00336 -0.00102 -0.00133 -0.00238 2.10856 A16 2.03271 0.00251 0.00028 0.00226 0.00252 2.03523 A17 2.13954 0.00085 0.00068 -0.00093 -0.00028 2.13926 A18 1.87853 0.00054 0.00134 0.00305 0.00326 1.88179 A19 1.92924 -0.00054 0.00015 -0.00274 -0.00259 1.92665 A20 1.93254 0.00047 -0.00025 0.00171 0.00145 1.93399 A21 1.88974 0.00029 -0.00032 0.00132 0.00100 1.89074 A22 1.90759 -0.00009 0.00004 -0.00045 -0.00041 1.90719 A23 1.89520 0.00016 0.00012 0.00078 0.00090 1.89610 A24 1.90898 -0.00029 0.00027 -0.00060 -0.00033 1.90865 A25 2.24393 -0.00179 -0.00038 0.00442 0.00404 2.24797 A26 1.89916 0.00007 -0.00001 0.00019 0.00019 1.89935 A27 1.92340 -0.00018 0.00003 0.00007 0.00011 1.92350 A28 1.92777 0.00003 0.00002 -0.00000 0.00002 1.92778 A29 1.89972 0.00002 -0.00045 -0.00035 -0.00081 1.89891 A30 1.87211 -0.00010 -0.00001 -0.00056 -0.00057 1.87154 A31 1.94034 0.00017 0.00041 0.00062 0.00102 1.94136 A32 2.06145 -0.00066 0.00039 -0.00123 -0.00084 2.06061 A33 2.04260 0.00084 -0.00063 0.00124 0.00061 2.04322 A34 2.17913 -0.00019 0.00023 0.00000 0.00023 2.17936 A35 2.11559 0.00020 -0.00030 0.00058 0.00028 2.11587 A36 2.12862 -0.00025 0.00038 -0.00064 -0.00027 2.12835 A37 2.03897 0.00005 -0.00007 0.00007 -0.00001 2.03896 A38 1.93110 0.00013 -0.00009 0.00043 0.00034 1.93144 A39 1.93103 -0.00007 0.00017 -0.00030 -0.00012 1.93091 A40 1.93702 0.00011 -0.00012 0.00037 0.00025 1.93727 A41 1.89509 -0.00012 0.00020 -0.00080 -0.00061 1.89448 A42 1.87680 0.00002 -0.00038 0.00074 0.00035 1.87715 A43 1.89118 -0.00007 0.00022 -0.00044 -0.00022 1.89095 A44 1.90753 -0.00002 0.00032 -0.00029 -0.00009 1.90744 A45 1.93365 0.00041 0.00020 0.00188 0.00208 1.93573 A46 1.93381 -0.00048 0.00060 -0.00116 -0.00043 1.93338 A47 1.92033 0.00002 0.00052 -0.00106 -0.00061 1.91972 A48 1.91173 -0.00004 0.00003 -0.00042 -0.00041 1.91132 A49 1.85632 0.00011 -0.00165 0.00104 -0.00057 1.85575 A50 3.17912 -0.00183 0.00998 -0.02238 -0.01238 3.16674 A51 3.15232 0.00027 -0.00019 -0.00481 -0.00505 3.14727 D1 1.29866 0.00031 -0.00263 0.01516 0.01255 1.31121 D2 -0.73278 0.00090 -0.00351 0.01544 0.01207 -0.72070 D3 -2.81857 0.00023 -0.00232 0.01356 0.01130 -2.80727 D4 -1.62920 -0.00011 0.01306 -0.01210 0.00100 -1.62820 D5 0.39854 -0.00018 0.01277 -0.00962 0.00307 0.40161 D6 2.45256 -0.00030 0.01248 -0.00975 0.00271 2.45528 D7 0.09129 -0.00008 0.00180 -0.00981 -0.00800 0.08329 D8 -3.05454 -0.00001 0.00122 -0.00674 -0.00551 -3.06005 D9 -2.03685 -0.00019 0.00196 -0.01033 -0.00844 -2.04529 D10 1.10051 -0.00012 0.00138 -0.00726 -0.00595 1.09455 D11 2.26047 -0.00008 0.00282 -0.01223 -0.00934 2.25113 D12 -0.88536 -0.00001 0.00225 -0.00916 -0.00685 -0.89221 D13 -2.56440 0.00003 0.01122 0.00694 0.01827 -2.54614 D14 -0.55637 0.00024 0.01452 0.00855 0.02320 -0.53318 D15 1.54353 0.00066 0.01393 0.01094 0.02497 1.56851 D16 -0.16979 0.00007 0.01821 -0.01233 0.00568 -0.16411 D17 2.97124 0.00036 0.02450 -0.00067 0.02363 2.99487 D18 -2.12755 0.00007 0.01571 -0.01458 0.00131 -2.12623 D19 1.01349 0.00036 0.02200 -0.00292 0.01926 1.03275 D20 1.98835 -0.00013 0.01571 -0.01383 0.00189 1.99024 D21 -1.15380 0.00015 0.02199 -0.00217 0.01984 -1.13396 D22 0.10115 0.00012 -0.01703 0.00066 -0.01634 0.08482 D23 2.08207 0.00006 -0.01608 0.00356 -0.01251 2.06957 D24 -2.00873 -0.00022 -0.01641 -0.00055 -0.01694 -2.02567 D25 -3.01701 -0.00020 -0.00657 0.01644 0.01005 -3.00696 D26 1.14961 -0.00004 -0.00655 0.01771 0.01133 1.16095 D27 -0.94308 -0.00015 -0.00653 0.01659 0.01024 -0.93284 D28 1.16019 0.00021 -0.00397 0.01699 0.01303 1.17322 D29 -0.95637 0.00037 -0.00395 0.01825 0.01431 -0.94206 D30 -3.04907 0.00027 -0.00393 0.01714 0.01322 -3.03585 D31 -0.98495 0.00004 -0.00585 0.01856 0.01252 -0.97243 D32 -3.10151 0.00020 -0.00584 0.01983 0.01380 -3.08771 D33 1.08897 0.00010 -0.00581 0.01871 0.01271 1.10168 D34 0.79901 -0.00025 -0.00678 -0.01363 -0.02067 0.77834 D35 0.00538 0.00077 0.00829 0.01219 0.02046 0.02585 D36 -3.13562 0.00047 0.00161 -0.00020 0.00142 -3.13420 D37 1.30929 -0.00018 -0.00090 -0.00685 -0.00776 1.30153 D38 -2.89216 -0.00023 -0.00146 -0.00712 -0.00857 -2.90073 D39 -0.74140 -0.00012 -0.00090 -0.00629 -0.00719 -0.74859 D40 -1.83287 0.00011 0.00551 0.00502 0.01053 -1.82234 D41 0.24887 0.00006 0.00496 0.00475 0.00972 0.25858 D42 2.39963 0.00017 0.00551 0.00558 0.01110 2.41073 D43 -2.23410 0.00048 0.00913 0.01255 0.02188 -2.21222 D44 1.94697 -0.00040 0.01187 0.00678 0.01858 1.96554 D45 -0.13571 0.00017 0.00924 0.01541 0.02452 -0.11119 D46 3.13233 0.00012 -0.00037 0.00333 0.00296 3.13529 D47 -0.01494 0.00014 -0.00017 0.00361 0.00343 -0.01151 D48 -0.00466 0.00004 0.00025 0.00000 0.00026 -0.00440 D49 3.13125 0.00006 0.00046 0.00027 0.00073 3.13198 D50 1.06332 0.00003 -0.00066 -0.00293 -0.00358 1.05974 D51 -3.11880 -0.00009 -0.00035 -0.00385 -0.00420 -3.12300 D52 -1.01874 -0.00016 -0.00004 -0.00436 -0.00441 -1.02315 D53 -2.08283 0.00010 -0.00128 0.00037 -0.00091 -2.08374 D54 0.01824 -0.00001 -0.00097 -0.00056 -0.00153 0.01671 D55 2.11830 -0.00008 -0.00066 -0.00107 -0.00173 2.11656 Item Value Threshold Converged? Maximum Force 0.003359 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.105479 0.001800 NO RMS Displacement 0.025306 0.001200 NO Predicted change in Energy=-1.152280D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:08:17 2024, MaxMem= 262144000 cpu: 124.9 elap: 125.3 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242009 -0.392733 -0.556489 2 6 0 0.606743 0.556642 0.433437 3 1 0 -0.908847 -0.884575 -1.476073 4 8 0 -0.836631 -1.175019 0.573197 5 8 0 0.579688 -0.873952 0.624112 6 6 0 1.891820 0.872065 -0.366161 7 8 0 -0.520048 0.831064 -0.380688 8 6 0 0.524320 1.303639 1.749909 9 1 0 0.409369 2.373435 1.573104 10 1 0 1.420369 1.131687 2.350405 11 1 0 -0.349560 0.944507 2.293785 12 8 0 2.735943 0.009576 -0.560359 13 6 0 2.046644 2.271258 -0.856373 14 1 0 2.309055 2.915545 -0.009719 15 1 0 2.842308 2.324221 -1.597287 16 1 0 1.103046 2.639635 -1.262698 17 6 0 -2.725054 -0.185123 -0.513328 18 6 0 -3.457433 -0.688204 -1.505805 19 1 0 -4.534327 -0.573346 -1.523109 20 1 0 -3.009463 -1.225386 -2.333865 21 6 0 -3.274742 0.579221 0.657958 22 1 0 -2.859826 1.589690 0.688015 23 1 0 -4.359728 0.651959 0.593783 24 1 0 -3.017916 0.089130 1.600934 25 7 0 2.736294 -2.580984 0.198271 26 1 0 3.596130 -2.797129 0.704708 27 1 0 2.664308 -3.188816 -0.618838 28 1 0 2.720032 -1.558948 -0.105106 29 1 0 1.918314 -2.716095 0.797771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301988 0.000000 3 H 1.094779 2.832022 0.000000 4 O 1.432653 2.258652 2.071010 0.000000 5 O 2.223505 1.443498 2.574224 1.448860 0.000000 6 C 3.384793 1.546051 3.487324 3.537993 2.398105 7 O 1.431717 1.416956 2.072306 2.243767 2.264094 8 C 3.364085 1.515881 4.153217 3.062774 2.452017 9 H 3.861851 2.153726 4.652935 3.891510 3.387494 10 H 4.226364 2.160424 4.912484 3.684211 2.776585 11 H 3.272421 2.127404 4.227313 2.773094 2.637822 12 O 3.998246 2.412552 3.862969 3.930840 2.614006 13 C 4.242879 2.583958 4.367865 4.715271 3.773082 14 H 4.884027 2.942564 5.190954 5.193058 4.213400 15 H 5.014653 3.499419 4.937837 5.521800 4.503596 16 H 3.897854 2.731676 4.063656 4.656656 4.022344 17 C 1.498128 3.542238 2.171341 2.393026 3.562244 18 C 2.428293 4.672026 2.556313 3.380509 4.568304 19 H 3.436035 5.615652 3.639118 4.292956 5.554645 20 H 2.641263 4.889839 2.294460 3.629703 4.664240 21 C 2.559605 3.888039 3.506315 3.004817 4.119404 22 H 2.845368 3.626169 3.822510 3.427844 4.231297 23 H 3.483487 4.969973 4.307415 3.968688 5.169832 24 H 2.835579 3.836635 3.855418 2.722557 3.850255 25 N 4.602717 3.799340 4.355259 3.857862 2.783208 26 H 5.547912 4.500867 5.358030 4.722066 3.578271 27 H 4.804299 4.401058 4.337259 4.211045 3.353977 28 H 4.154706 3.038378 3.937397 3.641065 2.362637 29 H 4.149660 3.544540 4.064194 3.164660 2.283762 6 7 8 9 10 6 C 0.000000 7 O 2.412260 0.000000 8 C 2.556181 2.419396 0.000000 9 H 2.865749 2.657071 1.090384 0.000000 10 H 2.769369 3.363698 1.092276 1.779959 0.000000 11 H 3.479130 2.682301 1.090157 1.771211 1.780700 12 O 1.222352 3.362827 3.450103 3.943658 3.385619 13 C 1.490644 2.981333 3.169616 2.931462 3.460386 14 H 2.115880 3.533625 2.979901 2.531407 3.089029 15 H 2.127876 3.874929 4.197425 3.996623 4.362147 16 H 2.133131 2.585209 3.345984 2.931522 3.927991 17 C 4.738653 2.431518 4.230495 4.552365 5.207638 18 C 5.687507 3.493179 5.515567 5.814248 6.478836 19 H 6.687534 4.403627 6.310755 6.535303 7.305454 20 H 5.682758 3.773735 5.963288 6.316987 6.864517 21 C 5.275220 2.954750 4.018708 4.198735 5.021322 22 H 4.919798 2.681828 3.558355 3.476388 4.614475 23 H 6.328649 3.965453 5.061151 5.163994 6.060147 24 H 5.346771 3.273627 3.747621 4.118872 4.620282 25 N 3.599343 4.751950 4.731881 5.643670 4.488571 26 H 4.185023 5.593281 5.229221 6.135494 4.783080 27 H 4.141417 5.133836 5.511139 6.389678 5.387999 28 H 2.581455 4.035620 4.056678 4.859957 3.867580 29 H 3.772311 4.462815 4.359822 5.364827 4.179001 11 12 13 14 15 11 H 0.000000 12 O 4.305875 0.000000 13 C 4.174393 2.382848 0.000000 14 H 4.032289 2.988326 1.095805 0.000000 15 H 5.218436 2.538526 1.088503 1.776061 0.000000 16 H 4.199058 3.174405 1.091412 1.760835 1.799019 17 C 3.846936 5.464669 5.377787 5.933803 6.202201 18 C 5.173153 6.303862 6.282917 6.962591 6.983539 19 H 5.863858 7.356869 7.200382 7.829086 7.925664 20 H 5.761828 6.138415 6.322478 7.129909 6.883712 21 C 3.371358 6.159312 5.785616 6.089582 6.749034 22 H 3.048966 5.947086 5.188750 5.381641 6.186799 23 H 4.365437 7.217566 6.765109 7.068290 7.711458 24 H 2.886492 6.146903 6.037368 6.241751 7.040347 25 N 5.132520 2.699356 5.013197 5.517031 5.224587 26 H 5.665110 3.196546 5.525073 5.899289 5.665303 27 H 5.886521 3.199728 5.500031 6.144953 5.602020 28 H 4.630806 1.633333 3.960850 4.494340 4.161798 29 H 4.558654 3.153144 5.256078 5.702639 5.656399 16 17 18 19 20 16 H 0.000000 17 C 4.816135 0.000000 18 C 5.650804 1.332097 0.000000 19 H 6.493923 2.108042 1.083140 0.000000 20 H 5.744434 2.115985 1.083939 1.845994 0.000000 21 C 5.205694 1.502760 2.514282 2.769840 3.503995 22 H 4.540046 2.147405 3.218506 3.517349 4.132651 23 H 6.102400 2.144425 2.649235 2.452160 3.730786 24 H 5.629191 2.151996 3.232530 3.535254 4.148574 25 N 5.661872 6.006068 6.696921 7.736646 6.423634 26 H 6.296392 6.947198 7.686787 8.718527 7.438895 27 H 6.068191 6.170781 6.671993 7.712246 6.244041 28 H 4.645726 5.630543 6.393844 7.457069 6.156764 29 H 5.796037 5.448456 6.190110 7.184319 6.025972 21 22 23 24 25 21 C 0.000000 22 H 1.092752 0.000000 23 H 1.089313 1.771419 0.000000 24 H 1.093322 1.763546 1.769630 0.000000 25 N 6.806670 6.996494 7.807809 6.496761 0.000000 26 H 7.655770 7.805372 8.672035 7.271817 1.021036 27 H 7.148470 7.420110 8.096857 6.925315 1.020935 28 H 6.410254 6.455833 7.449803 6.208928 1.066236 29 H 6.151950 6.432920 7.127357 5.734172 1.023106 26 27 28 29 26 H 0.000000 27 H 1.665378 0.000000 28 H 1.719429 1.709823 0.000000 29 H 1.682348 1.669357 1.672401 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.56D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270449 0.429818 -0.473361 2 6 0 -0.607750 -0.580439 0.393183 3 1 0 0.975928 0.938982 -1.396697 4 8 0 0.790358 1.174428 0.652501 5 8 0 -0.620185 0.844950 0.620779 6 6 0 -1.842352 -0.899555 -0.480999 7 8 0 0.565602 -0.811808 -0.366736 8 6 0 -0.579137 -1.359799 1.693058 9 1 0 -0.433075 -2.422210 1.495862 10 1 0 -1.508799 -1.220837 2.249372 11 1 0 0.257436 -0.998236 2.291274 12 8 0 -2.692700 -0.048689 -0.697977 13 6 0 -1.942419 -2.288204 -1.013598 14 1 0 -2.235562 -2.959285 -0.198426 15 1 0 -2.696865 -2.337116 -1.796706 16 1 0 -0.971424 -2.627639 -1.378472 17 6 0 2.753147 0.249715 -0.356926 18 6 0 3.526066 0.792508 -1.296316 19 1 0 4.604521 0.698874 -1.259430 20 1 0 3.111185 1.342393 -2.133230 21 6 0 3.256256 -0.534207 0.822325 22 1 0 2.861221 -1.552910 0.805059 23 1 0 4.344382 -0.584365 0.813904 24 1 0 2.940289 -0.073912 1.762350 25 7 0 -2.786162 2.520714 0.124187 26 1 0 -3.675645 2.706996 0.589626 27 1 0 -2.683942 3.150925 -0.672490 28 1 0 -2.732978 1.507441 -0.203395 29 1 0 -2.003709 2.655848 0.769361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307828 0.5144587 0.4387170 Leave Link 202 at Fri Aug 2 19:08:18 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3655345672 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450193317 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3205152355 Hartrees. Leave Link 301 at Fri Aug 2 19:08:19 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:08:31 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:08:32 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003866 -0.000561 0.004026 Ang= -0.64 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140976278729 Leave Link 401 at Fri Aug 2 19:08:51 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.041943741233 DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.041943741233 IErMin= 1 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-04 BMatP= 9.02D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.403 Goal= None Shift= 0.000 GapD= 0.403 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.46D-04 MaxDP=1.11D-01 OVMax= 8.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.21D-04 CP: 9.87D-01 E= -670.043215793549 Delta-E= -0.001272052317 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043215793549 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 9.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.291D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.291D-01 0.103D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=4.40D-03 DE=-1.27D-03 OVMax= 1.82D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.71D-05 CP: 9.88D-01 1.03D+00 E= -670.043206003067 Delta-E= 0.000009790483 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043215793549 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 1.79D-05 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.347D-01 0.651D+00 0.383D+00 Coeff-En: 0.000D+00 0.613D+00 0.387D+00 Coeff: -0.137D-01 0.628D+00 0.385D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=4.59D-03 DE= 9.79D-06 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-05 CP: 9.87D-01 1.03D+00 5.53D-01 E= -670.043234837318 Delta-E= -0.000028834251 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043234837318 IErMin= 4 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.170D+00 0.196D+00 0.645D+00 Coeff: -0.116D-01 0.170D+00 0.196D+00 0.645D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.99D-03 DE=-2.88D-05 OVMax= 2.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 9.87D-01 1.03D+00 5.81D-01 6.11D-01 E= -670.043235823891 Delta-E= -0.000000986573 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043235823891 IErMin= 5 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.209D-01 0.744D-01 0.417D+00 0.491D+00 Coeff: -0.271D-02 0.209D-01 0.744D-01 0.417D+00 0.491D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=4.66D-04 DE=-9.87D-07 OVMax= 1.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 9.87D-01 1.03D+00 5.79D-01 6.73D-01 7.49D-01 E= -670.043236113855 Delta-E= -0.000000289964 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043236113855 IErMin= 6 ErrMin= 6.53D-06 ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 4.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.117D-01 0.155D-01 0.151D+00 0.274D+00 0.571D+00 Coeff: 0.163D-04-0.117D-01 0.155D-01 0.151D+00 0.274D+00 0.571D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=8.66D-05 DE=-2.90D-07 OVMax= 3.01D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.22D-07 CP: 9.87D-01 1.03D+00 5.87D-01 6.88D-01 7.65D-01 CP: 7.18D-01 E= -670.043236136102 Delta-E= -0.000000022247 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043236136102 IErMin= 7 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.871D-02 0.120D-02 0.420D-01 0.988D-01 0.286D+00 Coeff-Com: 0.580D+00 Coeff: 0.268D-03-0.871D-02 0.120D-02 0.420D-01 0.988D-01 0.286D+00 Coeff: 0.580D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=5.41D-05 DE=-2.22D-08 OVMax= 6.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 9.87D-01 1.03D+00 5.90D-01 6.91D-01 7.64D-01 CP: 7.34D-01 9.05D-01 E= -670.043236137754 Delta-E= -0.000000001652 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043236137754 IErMin= 8 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.281D-02-0.940D-03 0.419D-02 0.157D-01 0.631D-01 Coeff-Com: 0.241D+00 0.680D+00 Coeff: 0.119D-03-0.281D-02-0.940D-03 0.419D-02 0.157D-01 0.631D-01 Coeff: 0.241D+00 0.680D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=1.13D-05 DE=-1.65D-09 OVMax= 4.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.11D-08 CP: 9.87D-01 1.03D+00 5.89D-01 6.92D-01 7.68D-01 CP: 7.42D-01 8.75D-01 8.13D-01 E= -670.043236137861 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043236137861 IErMin= 9 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-04-0.571D-03-0.726D-03-0.300D-02-0.357D-02 0.351D-03 Coeff-Com: 0.718D-01 0.432D+00 0.504D+00 Coeff: 0.386D-04-0.571D-03-0.726D-03-0.300D-02-0.357D-02 0.351D-03 Coeff: 0.718D-01 0.432D+00 0.504D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=7.24D-06 DE=-1.06D-10 OVMax= 2.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 9.87D-01 1.03D+00 5.89D-01 6.91D-01 7.69D-01 CP: 7.42D-01 8.77D-01 9.17D-01 8.40D-01 E= -670.043236137886 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043236137886 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 5.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05 0.172D-03-0.202D-03-0.218D-02-0.456D-02-0.111D-01 Coeff-Com: -0.117D-02 0.134D+00 0.293D+00 0.591D+00 Coeff: 0.147D-05 0.172D-03-0.202D-03-0.218D-02-0.456D-02-0.111D-01 Coeff: -0.117D-02 0.134D+00 0.293D+00 0.591D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.53D-06 DE=-2.52D-11 OVMax= 6.70D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.87D-01 1.03D+00 5.89D-01 6.91D-01 7.69D-01 CP: 7.43D-01 8.88D-01 9.37D-01 8.47D-01 8.54D-01 E= -670.043236137904 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.043236137904 IErMin=11 ErrMin= 3.16D-08 ErrMax= 3.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-13 BMatP= 5.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-05 0.178D-03-0.510D-04-0.111D-02-0.259D-02-0.722D-02 Coeff-Com: -0.786D-02 0.432D-01 0.134D+00 0.352D+00 0.490D+00 Coeff: -0.335D-05 0.178D-03-0.510D-04-0.111D-02-0.259D-02-0.722D-02 Coeff: -0.786D-02 0.432D-01 0.134D+00 0.352D+00 0.490D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=7.06D-09 MaxDP=8.33D-07 DE=-1.75D-11 OVMax= 2.66D-07 SCF Done: E(RB3LYP) = -670.043236138 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0039 KE= 6.674708140669D+02 PE=-3.365557188209D+03 EE= 1.121722622769D+03 Leave Link 502 at Fri Aug 2 19:14:13 2024, MaxMem= 262144000 cpu: 320.8 elap: 322.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:14:17 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:14:18 2024, MaxMem= 262144000 cpu: 0.6 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:15:38 2024, MaxMem= 262144000 cpu: 80.5 elap: 80.8 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.95472702D+00 1.97140200D+00 6.07417730D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878995 -0.001144562 -0.001436940 2 6 -0.000476924 -0.001058950 -0.000347685 3 1 -0.000166221 0.000365038 0.000290356 4 8 -0.001633091 -0.000474149 0.000348459 5 8 0.001852307 0.000918353 -0.000176959 6 6 -0.000534300 0.001198706 0.000933421 7 8 0.001667018 0.000730898 0.000106514 8 6 0.000035399 -0.000076112 0.000062949 9 1 0.000032119 0.000058791 -0.000120550 10 1 0.000082415 0.000151801 0.000162428 11 1 0.000074344 -0.000136817 0.000176697 12 8 -0.000385569 -0.001810524 0.000684647 13 6 0.000189396 0.000152640 -0.000934803 14 1 -0.000047067 -0.000016882 0.000193419 15 1 -0.000000553 -0.000124144 0.000050328 16 1 -0.000077082 0.000143587 -0.000032829 17 6 0.000456596 0.000229645 0.001353913 18 6 -0.000288011 -0.000011672 -0.000338415 19 1 -0.000171250 0.000031243 -0.000080879 20 1 0.000172244 -0.000120742 -0.000049878 21 6 0.000255827 -0.000352474 -0.000200537 22 1 -0.000046751 0.000130851 -0.000006185 23 1 -0.000170109 0.000055498 -0.000068183 24 1 -0.000103578 -0.000027665 0.000005311 25 7 -0.000152452 0.000211870 -0.000542101 26 1 -0.000363225 -0.000116352 0.000371613 27 1 -0.000054033 -0.000178330 -0.000090123 28 1 0.000501789 0.001192433 -0.000580354 29 1 0.000229758 0.000078021 0.000266366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852307 RMS 0.000583851 Leave Link 716 at Fri Aug 2 19:15:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001648456 RMS 0.000355436 Search for a local minimum. Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35544D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.13D-04 DEPred=-1.15D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 2.0182D+00 2.8683D-01 Trust test= 9.85D-01 RLast= 9.56D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00204 0.00256 0.00344 0.00389 0.00640 Eigenvalues --- 0.00857 0.01092 0.01283 0.01389 0.02019 Eigenvalues --- 0.02287 0.02312 0.03114 0.03118 0.03991 Eigenvalues --- 0.05589 0.05612 0.05875 0.06244 0.07319 Eigenvalues --- 0.07360 0.07444 0.07805 0.07942 0.08384 Eigenvalues --- 0.08821 0.10089 0.10160 0.10707 0.11358 Eigenvalues --- 0.14933 0.15846 0.15985 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16088 0.16208 0.16256 0.16379 0.16475 Eigenvalues --- 0.16754 0.19878 0.20253 0.21581 0.24712 Eigenvalues --- 0.25044 0.25229 0.28436 0.28613 0.31005 Eigenvalues --- 0.32755 0.33600 0.34337 0.34721 0.34914 Eigenvalues --- 0.34932 0.35015 0.35103 0.35132 0.35192 Eigenvalues --- 0.35320 0.35407 0.35614 0.36140 0.36510 Eigenvalues --- 0.37075 0.38483 0.41280 0.42028 0.43553 Eigenvalues --- 0.44090 0.44137 0.44571 0.61369 0.71141 Eigenvalues --- 0.99517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.18505129D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.13D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9108073552D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.10D-03 Info= 0 Equed=N FErr= 6.44D-15 BErr= 4.25D-17 RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.63813 -0.39750 -0.24063 0.00000 Iteration 1 RMS(Cart)= 0.02725438 RMS(Int)= 0.00031227 Iteration 2 RMS(Cart)= 0.00042173 RMS(Int)= 0.00015935 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015935 ITry= 1 IFail=0 DXMaxC= 9.57D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06883 -0.00046 -0.00032 -0.00090 -0.00122 2.06761 R2 2.70732 0.00024 -0.00002 0.00078 0.00098 2.70830 R3 2.70555 0.00117 0.00127 0.00223 0.00349 2.70905 R4 2.83105 -0.00009 0.00106 -0.00116 -0.00010 2.83095 R5 2.72782 -0.00038 -0.00353 -0.00035 -0.00399 2.72383 R6 2.92161 -0.00059 -0.00024 -0.00097 -0.00120 2.92041 R7 2.67766 -0.00051 0.00157 -0.00143 -0.00006 2.67760 R8 2.86460 0.00023 0.00152 0.00009 0.00161 2.86621 R9 2.73795 0.00165 -0.00112 0.00368 0.00266 2.74061 R10 2.30991 0.00027 0.00024 0.00051 0.00074 2.31065 R11 2.81691 0.00039 0.00035 0.00035 0.00069 2.81760 R12 2.06053 0.00007 0.00010 0.00016 0.00026 2.06079 R13 2.06410 0.00013 0.00033 0.00012 0.00044 2.06454 R14 2.06010 0.00007 0.00006 -0.00001 0.00005 2.06014 R15 3.08655 -0.00130 -0.00038 -0.00916 -0.00954 3.07701 R16 2.07077 0.00013 0.00034 0.00007 0.00041 2.07118 R17 2.05697 -0.00004 0.00015 -0.00017 -0.00002 2.05695 R18 2.06247 0.00013 0.00012 0.00003 0.00015 2.06262 R19 2.51730 0.00054 0.00014 0.00056 0.00070 2.51799 R20 2.83980 -0.00028 0.00111 -0.00114 -0.00003 2.83977 R21 2.04684 0.00018 0.00053 -0.00003 0.00050 2.04734 R22 2.04835 0.00017 0.00046 0.00004 0.00049 2.04884 R23 2.06500 0.00010 0.00023 0.00014 0.00038 2.06538 R24 2.05850 0.00018 0.00023 0.00019 0.00042 2.05893 R25 2.06608 -0.00001 0.00015 -0.00013 0.00003 2.06610 R26 1.92948 -0.00010 -0.00006 -0.00002 -0.00008 1.92940 R27 1.92929 0.00018 0.00014 0.00011 0.00025 1.92954 R28 2.01489 0.00000 0.00038 0.00009 0.00046 2.01536 R29 1.93339 -0.00004 -0.00060 0.00048 -0.00012 1.93327 A1 1.90807 0.00026 0.00168 0.00134 0.00307 1.91114 A2 1.91102 -0.00020 -0.00139 -0.00061 -0.00201 1.90901 A3 1.96895 0.00003 -0.00159 0.00142 -0.00020 1.96874 A4 1.80003 -0.00026 0.00204 -0.00102 0.00071 1.80074 A5 1.91034 -0.00023 -0.00147 -0.00142 -0.00279 1.90756 A6 1.95756 0.00039 0.00110 0.00012 0.00139 1.95895 A7 1.86094 -0.00022 0.00178 0.00036 0.00221 1.86315 A8 1.82650 0.00014 -0.00083 0.00048 -0.00079 1.82572 A9 1.95265 0.00009 0.00023 0.00010 0.00053 1.95318 A10 1.90109 -0.00012 -0.00157 0.00048 -0.00094 1.90015 A11 1.97557 0.00000 -0.00165 -0.00199 -0.00378 1.97179 A12 1.93939 0.00009 0.00205 0.00076 0.00293 1.94232 A13 1.76282 -0.00031 0.00273 0.00036 0.00281 1.76563 A14 1.79222 0.00009 -0.00102 -0.00046 -0.00227 1.78995 A15 2.10856 -0.00163 -0.00033 -0.00067 -0.00102 2.10754 A16 2.03523 0.00140 0.00018 0.00209 0.00224 2.03747 A17 2.13926 0.00024 0.00009 -0.00124 -0.00117 2.13809 A18 1.88179 0.00031 0.00199 0.00136 0.00211 1.88390 A19 1.92665 -0.00022 -0.00109 -0.00118 -0.00227 1.92438 A20 1.93399 0.00025 0.00079 0.00088 0.00166 1.93566 A21 1.89074 0.00010 0.00046 0.00067 0.00113 1.89187 A22 1.90719 -0.00007 0.00008 -0.00081 -0.00073 1.90645 A23 1.89610 0.00010 -0.00005 0.00097 0.00092 1.89702 A24 1.90865 -0.00016 -0.00020 -0.00049 -0.00069 1.90796 A25 2.24797 -0.00050 -0.00159 0.00848 0.00689 2.25486 A26 1.89935 -0.00021 0.00080 -0.00165 -0.00085 1.89850 A27 1.92350 -0.00017 0.00064 -0.00133 -0.00069 1.92281 A28 1.92778 0.00022 -0.00071 0.00136 0.00065 1.92843 A29 1.89891 0.00015 -0.00009 0.00070 0.00061 1.89952 A30 1.87154 -0.00002 -0.00046 -0.00012 -0.00058 1.87096 A31 1.94136 0.00004 -0.00018 0.00101 0.00083 1.94219 A32 2.06061 -0.00049 -0.00038 -0.00143 -0.00181 2.05880 A33 2.04322 0.00062 0.00017 0.00186 0.00202 2.04524 A34 2.17936 -0.00013 0.00021 -0.00042 -0.00021 2.17915 A35 2.11587 0.00016 0.00011 0.00063 0.00074 2.11661 A36 2.12835 -0.00020 -0.00014 -0.00080 -0.00094 2.12741 A37 2.03896 0.00004 0.00003 0.00017 0.00020 2.03916 A38 1.93144 0.00007 0.00017 0.00030 0.00046 1.93190 A39 1.93091 -0.00009 0.00037 -0.00068 -0.00032 1.93059 A40 1.93727 0.00007 0.00021 0.00057 0.00078 1.93805 A41 1.89448 -0.00006 -0.00062 -0.00053 -0.00114 1.89334 A42 1.87715 0.00002 0.00047 0.00040 0.00087 1.87803 A43 1.89095 -0.00002 -0.00063 -0.00006 -0.00069 1.89026 A44 1.90744 -0.00003 -0.00068 0.00116 0.00041 1.90785 A45 1.93573 0.00027 0.00097 0.00281 0.00380 1.93953 A46 1.93338 -0.00048 0.00156 -0.00232 -0.00065 1.93273 A47 1.91972 0.00023 -0.00288 0.00201 -0.00094 1.91878 A48 1.91132 0.00015 -0.00148 0.00070 -0.00086 1.91046 A49 1.85575 -0.00014 0.00255 -0.00445 -0.00188 1.85388 A50 3.16674 -0.00109 -0.00650 -0.02603 -0.03253 3.13420 A51 3.14727 0.00026 -0.00620 0.00808 0.00183 3.14909 D1 1.31121 0.00005 0.01276 0.00104 0.01382 1.32503 D2 -0.72070 0.00031 0.01260 0.00167 0.01443 -0.70628 D3 -2.80727 0.00011 0.01092 0.00275 0.01375 -2.79352 D4 -1.62820 -0.00007 -0.02700 -0.00213 -0.02903 -1.65723 D5 0.40161 0.00000 -0.02463 -0.00138 -0.02603 0.37559 D6 2.45528 -0.00024 -0.02466 -0.00360 -0.02825 2.42703 D7 0.08329 -0.00003 -0.00454 -0.00529 -0.00982 0.07347 D8 -3.06005 0.00001 -0.00308 -0.00290 -0.00597 -3.06602 D9 -2.04529 -0.00022 -0.00455 -0.00695 -0.01162 -2.05691 D10 1.09455 -0.00017 -0.00309 -0.00456 -0.00776 1.08679 D11 2.25113 0.00002 -0.00678 -0.00491 -0.01158 2.23955 D12 -0.89221 0.00007 -0.00532 -0.00252 -0.00773 -0.89994 D13 -2.54614 0.00002 -0.01638 -0.00121 -0.01748 -2.56361 D14 -0.53318 -0.00014 -0.01776 -0.00030 -0.01794 -0.55112 D15 1.56851 0.00011 -0.01568 0.00097 -0.01461 1.55389 D16 -0.16411 0.00007 0.00121 -0.01357 -0.01256 -0.17667 D17 2.99487 -0.00012 0.00874 -0.02449 -0.01595 2.97892 D18 -2.12623 0.00007 0.00202 -0.01452 -0.01231 -2.13854 D19 1.03275 -0.00012 0.00955 -0.02544 -0.01570 1.01705 D20 1.99024 0.00003 0.00169 -0.01446 -0.01275 1.97750 D21 -1.13396 -0.00016 0.00922 -0.02538 -0.01614 -1.15010 D22 0.08482 0.00023 0.02608 0.00138 0.02755 0.11236 D23 2.06957 -0.00001 0.02699 0.00224 0.02928 2.09885 D24 -2.02567 -0.00002 0.02520 0.00056 0.02582 -1.99985 D25 -3.00696 -0.00015 0.01278 0.00389 0.01683 -2.99013 D26 1.16095 -0.00009 0.01289 0.00512 0.01817 1.17912 D27 -0.93284 -0.00010 0.01237 0.00478 0.01731 -0.91553 D28 1.17322 0.00007 0.01149 0.00477 0.01628 1.18950 D29 -0.94206 0.00013 0.01160 0.00601 0.01761 -0.92445 D30 -3.03585 0.00012 0.01108 0.00566 0.01675 -3.01910 D31 -0.97243 0.00014 0.01320 0.00504 0.01807 -0.95436 D32 -3.08771 0.00021 0.01331 0.00627 0.01941 -3.06830 D33 1.10168 0.00019 0.01279 0.00593 0.01855 1.12023 D34 0.77834 0.00011 0.00388 -0.00034 0.00321 0.78155 D35 0.02585 0.00015 0.00165 0.00124 0.00289 0.02874 D36 -3.13420 0.00036 -0.00634 0.01286 0.00652 -3.12768 D37 1.30153 0.00008 -0.00879 0.00382 -0.00498 1.29655 D38 -2.90073 0.00003 -0.00803 0.00287 -0.00517 -2.90590 D39 -0.74859 0.00010 -0.00830 0.00417 -0.00414 -0.75273 D40 -1.82234 -0.00010 -0.00112 -0.00731 -0.00844 -1.83078 D41 0.25858 -0.00015 -0.00036 -0.00827 -0.00863 0.24996 D42 2.41073 -0.00007 -0.00063 -0.00697 -0.00760 2.40313 D43 -2.21222 0.00045 -0.00418 0.01645 0.01242 -2.19980 D44 1.96554 -0.00024 -0.00278 0.00208 -0.00070 1.96485 D45 -0.11119 -0.00014 0.00197 0.01031 0.01213 -0.09906 D46 3.13529 0.00007 0.00145 0.00213 0.00358 3.13887 D47 -0.01151 0.00008 0.00152 0.00304 0.00456 -0.00695 D48 -0.00440 0.00002 -0.00014 -0.00047 -0.00060 -0.00500 D49 3.13198 0.00003 -0.00006 0.00044 0.00038 3.13237 D50 1.05974 0.00002 0.00017 -0.00436 -0.00419 1.05555 D51 -3.12300 -0.00007 -0.00025 -0.00527 -0.00553 -3.12853 D52 -1.02315 -0.00011 -0.00066 -0.00542 -0.00609 -1.02924 D53 -2.08374 0.00007 0.00174 -0.00178 -0.00004 -2.08378 D54 0.01671 -0.00002 0.00131 -0.00270 -0.00138 0.01533 D55 2.11656 -0.00006 0.00090 -0.00285 -0.00194 2.11462 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.095659 0.001800 NO RMS Displacement 0.027311 0.001200 NO Predicted change in Energy=-5.888100D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:17:45 2024, MaxMem= 262144000 cpu: 125.8 elap: 126.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248350 -0.400321 -0.574663 2 6 0 0.605994 0.543978 0.417206 3 1 0 -0.933432 -0.894108 -1.498852 4 8 0 -0.836613 -1.185366 0.551460 5 8 0 0.581544 -0.885664 0.599206 6 6 0 1.899250 0.871622 -0.362822 7 8 0 -0.510570 0.817878 -0.411009 8 6 0 0.507172 1.284308 1.737290 9 1 0 0.373673 2.352367 1.562164 10 1 0 1.404804 1.127914 2.340096 11 1 0 -0.360950 0.907858 2.278719 12 8 0 2.756083 0.017433 -0.539754 13 6 0 2.046223 2.269172 -0.861189 14 1 0 2.281526 2.923033 -0.013628 15 1 0 2.857355 2.326226 -1.584805 16 1 0 1.106924 2.622547 -1.290366 17 6 0 -2.728672 -0.179754 -0.509638 18 6 0 -3.476921 -0.666792 -1.498769 19 1 0 -4.552925 -0.540508 -1.504607 20 1 0 -3.042477 -1.202716 -2.335151 21 6 0 -3.258065 0.581389 0.673003 22 1 0 -2.831683 1.587156 0.707227 23 1 0 -4.342840 0.667797 0.619243 24 1 0 -2.999504 0.080588 1.609873 25 7 0 2.752089 -2.569132 0.216055 26 1 0 3.588210 -2.798299 0.755329 27 1 0 2.702535 -3.175379 -0.604062 28 1 0 2.758595 -1.546734 -0.087329 29 1 0 1.909824 -2.693530 0.783267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305232 0.000000 3 H 1.094132 2.847666 0.000000 4 O 1.433169 2.256052 2.073158 0.000000 5 O 2.227563 1.441388 2.587869 1.450266 0.000000 6 C 3.401485 1.545414 3.525968 3.542889 2.397895 7 O 1.433566 1.416925 2.071982 2.246250 2.261704 8 C 3.356330 1.516732 4.158539 3.051432 2.451437 9 H 3.843732 2.152945 4.649509 3.873225 3.384574 10 H 4.227357 2.162541 4.928837 3.684350 2.786207 11 H 3.261993 2.128995 4.224317 2.755225 2.631688 12 O 4.026315 2.411619 3.919603 3.942707 2.615613 13 C 4.250000 2.585507 4.392185 4.715947 3.772403 14 H 4.880519 2.941585 5.206957 5.188551 4.215646 15 H 5.031030 3.500440 4.974736 5.526329 4.501717 16 H 3.898368 2.736271 4.071041 4.655090 4.019210 17 C 1.498076 3.535933 2.170653 2.391039 3.561653 18 C 2.427243 4.669809 2.553627 3.382837 4.573898 19 H 3.435792 5.611053 3.636729 4.295838 5.559490 20 H 2.638570 4.892622 2.289696 3.632996 4.673810 21 C 2.561128 3.872697 3.506845 2.999937 4.110995 22 H 2.846094 3.604158 3.824502 3.419276 4.216234 23 H 3.484559 4.954503 4.306963 3.966413 5.163641 24 H 2.840776 3.825807 3.857831 2.720473 3.844346 25 N 4.618710 3.786508 4.396553 3.860840 2.773470 26 H 5.559810 4.492077 5.399308 4.714041 3.566874 27 H 4.828178 4.389999 4.384644 4.221487 3.345033 28 H 4.196113 3.042914 4.006168 3.669355 2.376530 29 H 4.132414 3.509335 4.065722 3.141849 2.250908 6 7 8 9 10 6 C 0.000000 7 O 2.410901 0.000000 8 C 2.553167 2.422508 0.000000 9 H 2.868024 2.651406 1.090524 0.000000 10 H 2.759697 3.366506 1.092510 1.779802 0.000000 11 H 3.476717 2.695389 1.090182 1.771928 1.780472 12 O 1.222746 3.365755 3.442020 3.942823 3.369371 13 C 1.491012 2.974240 3.176591 2.945672 3.458629 14 H 2.115740 3.519288 2.983197 2.539425 3.087249 15 H 2.127693 3.872445 4.200627 4.009086 4.353240 16 H 2.133976 2.578058 3.364118 2.957630 3.937374 17 C 4.748116 2.434126 4.202718 4.508718 5.188121 18 C 5.706164 3.490946 5.491071 5.771630 6.464449 19 H 6.702861 4.402476 6.280480 6.484225 7.284223 20 H 5.710834 3.767715 5.947274 6.284724 6.860618 21 C 5.268308 2.963062 3.975400 4.137208 4.981991 22 H 4.902930 2.688830 3.507235 3.404523 4.563440 23 H 6.322158 3.971175 5.015249 5.096309 6.017346 24 H 5.339949 3.289734 3.709710 4.067134 4.585634 25 N 3.591827 4.744470 4.711985 5.629389 4.471563 26 H 4.191798 5.589014 5.208140 6.124834 4.763811 27 H 4.132999 5.129075 5.494574 6.377468 5.373127 28 H 2.581243 4.047666 4.051288 4.859183 3.857315 29 H 3.744855 4.428836 4.324440 5.331746 4.157186 11 12 13 14 15 11 H 0.000000 12 O 4.295642 0.000000 13 C 4.184099 2.382761 0.000000 14 H 4.037136 2.990740 1.096021 0.000000 15 H 5.224565 2.536319 1.088490 1.776614 0.000000 16 H 4.222935 3.173289 1.091489 1.760694 1.799586 17 C 3.816273 5.488380 5.377773 5.914000 6.216077 18 C 5.143755 6.343360 6.287409 6.946380 7.006327 19 H 5.829577 7.393499 7.201183 7.805693 7.945869 20 H 5.738720 6.191567 6.334148 7.124344 6.915524 21 C 3.328390 6.161071 5.773891 6.053249 6.748371 22 H 3.005920 5.936508 5.169047 5.333771 6.177766 23 H 4.320525 7.222253 6.751015 7.026296 7.710448 24 H 2.844942 6.144238 6.029544 6.213254 7.039293 25 N 5.102455 2.694732 5.006784 5.517070 5.217156 26 H 5.626027 3.209053 5.538061 5.918813 5.680769 27 H 5.862439 3.193908 5.489990 6.141375 5.590482 28 H 4.621122 1.628285 3.958216 4.495758 4.153553 29 H 4.512514 3.133026 5.229842 5.684978 5.630589 16 17 18 19 20 16 H 0.000000 17 C 4.813961 0.000000 18 C 5.645778 1.332466 0.000000 19 H 6.487272 2.109030 1.083404 0.000000 20 H 5.739489 2.115993 1.084201 1.846558 0.000000 21 C 5.203294 1.502742 2.514447 2.770794 3.504069 22 H 4.535971 2.147869 3.219166 3.518784 4.133266 23 H 6.096521 2.144353 2.648946 2.452524 3.730711 24 H 5.633444 2.152546 3.232671 3.535374 4.148727 25 N 5.650611 6.022831 6.734990 7.774266 6.477093 26 H 6.302953 6.954129 7.716240 8.745457 7.487520 27 H 6.052514 6.203280 6.728981 7.771436 6.316108 28 H 4.643083 5.670721 6.453536 7.515284 6.230850 29 H 5.762401 5.431972 6.191315 7.185889 6.039234 21 22 23 24 25 21 C 0.000000 22 H 1.092950 0.000000 23 H 1.089538 1.771032 0.000000 24 H 1.093335 1.764279 1.769383 0.000000 25 N 6.801215 6.978144 7.808859 6.484178 0.000000 26 H 7.635479 7.774931 8.656436 7.239904 1.020996 27 H 7.160512 7.418139 8.118114 6.929363 1.021070 28 H 6.427068 6.457848 7.472199 6.219676 1.066482 29 H 6.119177 6.388423 7.100790 5.699167 1.023041 26 27 28 29 26 H 0.000000 27 H 1.665699 0.000000 28 H 1.721844 1.709573 0.000000 29 H 1.681885 1.668906 1.671374 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.62D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278819 0.433360 -0.490793 2 6 0 -0.603797 -0.566193 0.387126 3 1 0 1.002449 0.933917 -1.423631 4 8 0 0.789934 1.192200 0.622368 5 8 0 -0.621575 0.860751 0.589889 6 6 0 -1.845876 -0.910419 -0.465548 7 8 0 0.561244 -0.803061 -0.383750 8 6 0 -0.558650 -1.323887 1.700267 9 1 0 -0.391772 -2.386012 1.517824 10 1 0 -1.490446 -1.196297 2.256192 11 1 0 0.270613 -0.936629 2.292594 12 8 0 -2.711256 -0.072690 -0.676348 13 6 0 -1.934288 -2.303227 -0.990317 14 1 0 -2.199495 -2.974733 -0.165691 15 1 0 -2.704208 -2.367219 -1.757089 16 1 0 -0.965669 -2.629418 -1.373365 17 6 0 2.758204 0.244398 -0.349564 18 6 0 3.546829 0.762525 -1.290350 19 1 0 4.624207 0.659998 -1.240247 20 1 0 3.145497 1.301264 -2.141341 21 6 0 3.240995 -0.522587 0.849135 22 1 0 2.836363 -1.537874 0.846571 23 1 0 4.328777 -0.584342 0.852410 24 1 0 2.921571 -0.041690 1.777622 25 7 0 -2.806320 2.501714 0.114215 26 1 0 -3.674978 2.704354 0.611007 27 1 0 -2.726931 3.121133 -0.693622 28 1 0 -2.773416 1.484083 -0.203163 29 1 0 -1.998518 2.636054 0.727420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1396238 0.5130683 0.4379994 Leave Link 202 at Fri Aug 2 19:17:46 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.5081006697 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450796983 Hartrees. Nuclear repulsion after empirical dispersion term = 906.4630209714 Hartrees. Leave Link 301 at Fri Aug 2 19:17:47 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:17:59 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:18:01 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 0.005951 0.000057 -0.001075 Ang= 0.69 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140654131768 Leave Link 401 at Fri Aug 2 19:18:19 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.041139532802 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.041139532802 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 GapD= 0.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.01D-03 MaxDP=1.44D-01 OVMax= 8.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.16D-04 CP: 1.01D+00 E= -670.043291413838 Delta-E= -0.002151881036 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043291413838 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.272D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.272D-01 0.103D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.95D-02 DE=-2.15D-03 OVMax= 1.86D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.75D-05 CP: 1.02D+00 1.06D+00 E= -670.043269698730 Delta-E= 0.000021715108 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043291413838 IErMin= 2 ErrMin= 1.75D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 3.59D-01 WtEn= 6.41D-01 Coeff-Com: -0.320D-01 0.662D+00 0.371D+00 Coeff-En: 0.000D+00 0.647D+00 0.353D+00 Coeff: -0.115D-01 0.652D+00 0.359D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=4.32D-03 DE= 2.17D-05 OVMax= 1.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.22D-05 CP: 1.02D+00 1.07D+00 7.55D-01 E= -670.043319723019 Delta-E= -0.000050024289 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043319723019 IErMin= 4 ErrMin= 6.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.170D+00 0.177D+00 0.664D+00 Coeff: -0.103D-01 0.170D+00 0.177D+00 0.664D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.86D-03 DE=-5.00D-05 OVMax= 2.91D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.02D+00 1.07D+00 7.44D-01 6.90D-01 E= -670.043321107585 Delta-E= -0.000001384566 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043321107585 IErMin= 5 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.340D-01 0.662D-01 0.388D+00 0.515D+00 Coeff: -0.295D-02 0.340D-01 0.662D-01 0.388D+00 0.515D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=3.37D-04 DE=-1.38D-06 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.02D+00 1.07D+00 7.47D-01 7.26D-01 7.08D-01 E= -670.043321429997 Delta-E= -0.000000322412 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043321429997 IErMin= 6 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 4.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03-0.476D-02 0.141D-01 0.136D+00 0.276D+00 0.579D+00 Coeff: -0.273D-03-0.476D-02 0.141D-01 0.136D+00 0.276D+00 0.579D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.09D-04 DE=-3.22D-07 OVMax= 9.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.86D-07 CP: 1.02D+00 1.07D+00 7.57D-01 7.43D-01 6.93D-01 CP: 7.24D-01 E= -670.043321456654 Delta-E= -0.000000026657 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043321456654 IErMin= 7 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-03-0.709D-02 0.107D-02 0.393D-01 0.104D+00 0.334D+00 Coeff-Com: 0.528D+00 Coeff: 0.151D-03-0.709D-02 0.107D-02 0.393D-01 0.104D+00 0.334D+00 Coeff: 0.528D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=6.34D-05 DE=-2.67D-08 OVMax= 3.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.49D-07 CP: 1.02D+00 1.07D+00 7.58D-01 7.44D-01 6.86D-01 CP: 7.54D-01 9.03D-01 E= -670.043321460904 Delta-E= -0.000000004250 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043321460904 IErMin= 8 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.329D-02-0.926D-03 0.609D-02 0.227D-01 0.107D+00 Coeff-Com: 0.253D+00 0.615D+00 Coeff: 0.111D-03-0.329D-02-0.926D-03 0.609D-02 0.227D-01 0.107D+00 Coeff: 0.253D+00 0.615D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=9.86D-06 DE=-4.25D-09 OVMax= 6.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.02D+00 1.07D+00 7.58D-01 7.43D-01 6.93D-01 CP: 7.62D-01 9.05D-01 9.61D-01 E= -670.043321461115 Delta-E= -0.000000000211 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043321461115 IErMin= 9 ErrMin= 3.26D-07 ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-04-0.658D-03-0.511D-03-0.166D-02-0.224D-02 0.965D-02 Coeff-Com: 0.525D-01 0.311D+00 0.632D+00 Coeff: 0.340D-04-0.658D-03-0.511D-03-0.166D-02-0.224D-02 0.965D-02 Coeff: 0.525D-01 0.311D+00 0.632D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=4.33D-06 DE=-2.11D-10 OVMax= 2.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 1.02D+00 1.07D+00 7.58D-01 7.42D-01 6.92D-01 CP: 7.67D-01 9.23D-01 1.02D+00 9.10D-01 E= -670.043321461155 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043321461155 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 4.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-05 0.141D-03-0.105D-03-0.159D-02-0.414D-02-0.951D-02 Coeff-Com: -0.832D-02 0.732D-01 0.329D+00 0.621D+00 Coeff: 0.125D-05 0.141D-03-0.105D-03-0.159D-02-0.414D-02-0.951D-02 Coeff: -0.832D-02 0.732D-01 0.329D+00 0.621D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=3.54D-06 DE=-3.98D-11 OVMax= 9.50D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.02D+00 1.07D+00 7.58D-01 7.43D-01 6.91D-01 CP: 7.67D-01 9.32D-01 1.04D+00 9.19D-01 7.32D-01 E= -670.043321461166 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.83D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.043321461166 IErMin=11 ErrMin= 6.83D-08 ErrMax= 6.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 6.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-05 0.147D-03-0.182D-04-0.860D-03-0.239D-02-0.681D-02 Coeff-Com: -0.101D-01 0.181D-01 0.155D+00 0.404D+00 0.443D+00 Coeff: -0.212D-05 0.147D-03-0.182D-04-0.860D-03-0.239D-02-0.681D-02 Coeff: -0.101D-01 0.181D-01 0.155D+00 0.404D+00 0.443D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=8.47D-07 DE=-1.09D-11 OVMax= 3.34D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.07D-09 CP: 1.02D+00 1.07D+00 7.58D-01 7.42D-01 6.91D-01 CP: 7.67D-01 9.35D-01 1.04D+00 9.22D-01 7.64D-01 CP: 7.16D-01 E= -670.043321461170 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -670.043321461170 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-14 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.501D-04 0.839D-05-0.181D-03-0.516D-03-0.188D-02 Coeff-Com: -0.397D-02-0.377D-02 0.220D-01 0.102D+00 0.221D+00 0.665D+00 Coeff: -0.125D-05 0.501D-04 0.839D-05-0.181D-03-0.516D-03-0.188D-02 Coeff: -0.397D-02-0.377D-02 0.220D-01 0.102D+00 0.221D+00 0.665D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=5.45D-07 DE=-3.87D-12 OVMax= 1.53D-07 SCF Done: E(RB3LYP) = -670.043321461 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0039 KE= 6.674657431423D+02 PE=-3.365824915658D+03 EE= 1.121852830083D+03 Leave Link 502 at Fri Aug 2 19:24:09 2024, MaxMem= 262144000 cpu: 348.4 elap: 349.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:24:13 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:24:14 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:25:34 2024, MaxMem= 262144000 cpu: 80.6 elap: 80.9 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.94267083D+00 1.94305076D+00 6.36057221D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454792 -0.000579552 -0.000574113 2 6 -0.000501425 -0.000258095 -0.000173373 3 1 0.000048932 0.000209762 0.000175739 4 8 -0.000990326 -0.000304766 0.000412266 5 8 0.001243105 0.000169490 -0.000369965 6 6 -0.000343293 0.000572491 -0.000111500 7 8 0.001142963 0.000558830 0.000214974 8 6 -0.000086695 0.000024918 -0.000015805 9 1 0.000034528 -0.000010788 -0.000024162 10 1 -0.000005441 0.000029712 0.000025094 11 1 0.000045667 -0.000015726 0.000103634 12 8 -0.000378641 -0.001173265 0.000829451 13 6 0.000165593 0.000089600 -0.000345438 14 1 -0.000062279 0.000007856 0.000058644 15 1 -0.000025779 -0.000116003 0.000067825 16 1 -0.000050844 0.000020913 -0.000005069 17 6 0.000253038 0.000268075 0.000691599 18 6 -0.000249883 -0.000049722 -0.000155038 19 1 0.000010076 -0.000008529 -0.000041738 20 1 0.000045706 0.000005681 0.000035744 21 6 0.000113380 -0.000233871 -0.000204396 22 1 -0.000013550 0.000002124 -0.000004625 23 1 -0.000039303 0.000019357 -0.000074254 24 1 -0.000060893 -0.000016013 -0.000040055 25 7 0.000248106 -0.000266036 -0.000759830 26 1 -0.000288881 -0.000013843 0.000234990 27 1 0.000055129 -0.000147703 0.000010045 28 1 0.000121580 0.000992940 -0.000310708 29 1 0.000024223 0.000222165 0.000350065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243105 RMS 0.000367753 Leave Link 716 at Fri Aug 2 19:25:35 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000918402 RMS 0.000208903 Search for a local minimum. Step number 11 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20890D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.53D-05 DEPred=-5.89D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.0182D+00 3.3849D-01 Trust test= 1.45D+00 RLast= 1.13D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00210 0.00238 0.00314 0.00387 0.00631 Eigenvalues --- 0.00846 0.01089 0.01253 0.01393 0.01920 Eigenvalues --- 0.02255 0.02447 0.03112 0.03118 0.03856 Eigenvalues --- 0.05580 0.05619 0.05873 0.06220 0.07318 Eigenvalues --- 0.07334 0.07430 0.07801 0.07904 0.08046 Eigenvalues --- 0.08712 0.09996 0.10091 0.10715 0.11305 Eigenvalues --- 0.15070 0.15721 0.15985 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16041 Eigenvalues --- 0.16056 0.16189 0.16229 0.16388 0.16518 Eigenvalues --- 0.16845 0.19698 0.20716 0.21525 0.24198 Eigenvalues --- 0.25037 0.25298 0.28518 0.28669 0.30901 Eigenvalues --- 0.32633 0.33633 0.34419 0.34729 0.34912 Eigenvalues --- 0.34939 0.35012 0.35094 0.35137 0.35195 Eigenvalues --- 0.35330 0.35408 0.35579 0.36009 0.36393 Eigenvalues --- 0.36538 0.38049 0.41150 0.41989 0.43579 Eigenvalues --- 0.44112 0.44133 0.45257 0.61336 0.70787 Eigenvalues --- 0.99440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-7.61840046D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -8.53D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9167543516D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.97D-03 Info= 0 Equed=N FErr= 7.59D-15 BErr= 6.04D-17 RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.83832 -0.60549 -0.23282 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02913839 RMS(Int)= 0.00035890 Iteration 2 RMS(Cart)= 0.00047485 RMS(Int)= 0.00007339 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007339 ITry= 1 IFail=0 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06761 -0.00023 -0.00105 -0.00018 -0.00123 2.06638 R2 2.70830 0.00020 0.00055 0.00048 0.00105 2.70935 R3 2.70905 0.00061 0.00318 0.00025 0.00342 2.71246 R4 2.83095 -0.00005 0.00012 -0.00025 -0.00013 2.83082 R5 2.72383 0.00002 -0.00351 0.00132 -0.00220 2.72163 R6 2.92041 -0.00042 -0.00081 -0.00069 -0.00150 2.91891 R7 2.67760 -0.00068 -0.00045 -0.00127 -0.00175 2.67585 R8 2.86621 0.00009 0.00186 -0.00038 0.00148 2.86768 R9 2.74061 0.00092 0.00251 0.00074 0.00327 2.74388 R10 2.31065 0.00007 0.00074 -0.00011 0.00063 2.31129 R11 2.81760 0.00008 0.00071 -0.00020 0.00050 2.81811 R12 2.06079 -0.00001 0.00025 -0.00009 0.00017 2.06096 R13 2.06454 0.00001 0.00042 -0.00015 0.00026 2.06481 R14 2.06014 0.00002 0.00004 -0.00001 0.00003 2.06017 R15 3.07701 -0.00089 -0.01077 -0.00350 -0.01427 3.06275 R16 2.07118 0.00004 0.00048 -0.00003 0.00045 2.07163 R17 2.05695 -0.00007 0.00000 -0.00019 -0.00018 2.05677 R18 2.06262 0.00005 0.00006 0.00000 0.00006 2.06268 R19 2.51799 0.00025 0.00065 0.00009 0.00075 2.51874 R20 2.83977 -0.00037 0.00008 -0.00083 -0.00075 2.83902 R21 2.04734 -0.00001 0.00051 -0.00025 0.00026 2.04760 R22 2.04884 -0.00001 0.00051 -0.00025 0.00026 2.04910 R23 2.06538 -0.00000 0.00036 -0.00016 0.00020 2.06558 R24 2.05893 0.00004 0.00042 -0.00009 0.00032 2.05925 R25 2.06610 -0.00004 0.00001 -0.00009 -0.00007 2.06603 R26 1.92940 -0.00011 -0.00008 -0.00021 -0.00028 1.92912 R27 1.92954 0.00008 0.00022 -0.00004 0.00018 1.92972 R28 2.01536 0.00015 0.00086 0.00024 0.00110 2.01646 R29 1.93327 0.00015 -0.00014 0.00052 0.00038 1.93365 A1 1.91114 0.00006 0.00295 -0.00088 0.00208 1.91322 A2 1.90901 -0.00016 -0.00183 -0.00094 -0.00276 1.90625 A3 1.96874 0.00005 -0.00048 0.00064 0.00015 1.96889 A4 1.80074 -0.00001 0.00081 -0.00010 0.00063 1.80137 A5 1.90756 -0.00007 -0.00258 0.00121 -0.00134 1.90622 A6 1.95895 0.00013 0.00131 -0.00001 0.00134 1.96029 A7 1.86315 -0.00027 0.00217 -0.00177 0.00040 1.86355 A8 1.82572 0.00019 -0.00020 0.00032 0.00005 1.82577 A9 1.95318 0.00009 0.00024 0.00111 0.00138 1.95456 A10 1.90015 -0.00015 -0.00007 -0.00078 -0.00083 1.89933 A11 1.97179 0.00015 -0.00448 0.00135 -0.00315 1.96865 A12 1.94232 -0.00002 0.00265 -0.00040 0.00227 1.94459 A13 1.76563 -0.00034 0.00363 -0.00320 0.00035 1.76597 A14 1.78995 -0.00004 -0.00027 -0.00208 -0.00244 1.78750 A15 2.10754 -0.00079 -0.00141 -0.00059 -0.00202 2.10552 A16 2.03747 0.00063 0.00246 0.00018 0.00263 2.04010 A17 2.13809 0.00016 -0.00104 0.00031 -0.00075 2.13734 A18 1.88390 0.00009 0.00253 -0.00178 0.00052 1.88442 A19 1.92438 -0.00006 -0.00251 0.00081 -0.00169 1.92269 A20 1.93566 0.00003 0.00173 -0.00091 0.00082 1.93648 A21 1.89187 0.00012 0.00118 0.00044 0.00162 1.89349 A22 1.90645 -0.00002 -0.00071 -0.00012 -0.00083 1.90563 A23 1.89702 0.00001 0.00098 -0.00014 0.00084 1.89786 A24 1.90796 -0.00008 -0.00066 -0.00007 -0.00073 1.90722 A25 2.25486 0.00034 0.00672 0.00390 0.01062 2.26548 A26 1.89850 -0.00002 -0.00067 0.00073 0.00006 1.89856 A27 1.92281 -0.00016 -0.00056 -0.00074 -0.00129 1.92152 A28 1.92843 0.00003 0.00055 -0.00061 -0.00006 1.92837 A29 1.89952 0.00009 0.00032 0.00042 0.00074 1.90026 A30 1.87096 -0.00001 -0.00062 -0.00002 -0.00064 1.87032 A31 1.94219 0.00007 0.00094 0.00027 0.00120 1.94340 A32 2.05880 -0.00019 -0.00171 -0.00002 -0.00174 2.05706 A33 2.04524 0.00037 0.00184 0.00063 0.00247 2.04771 A34 2.17915 -0.00017 -0.00012 -0.00061 -0.00074 2.17841 A35 2.11661 0.00009 0.00069 0.00013 0.00082 2.11743 A36 2.12741 -0.00010 -0.00085 -0.00012 -0.00098 2.12643 A37 2.03916 0.00001 0.00017 -0.00001 0.00016 2.03932 A38 1.93190 0.00002 0.00047 0.00002 0.00049 1.93239 A39 1.93059 -0.00010 -0.00029 -0.00040 -0.00069 1.92990 A40 1.93805 0.00002 0.00071 0.00002 0.00073 1.93878 A41 1.89334 0.00000 -0.00110 0.00021 -0.00089 1.89245 A42 1.87803 0.00003 0.00081 -0.00003 0.00078 1.87881 A43 1.89026 0.00002 -0.00063 0.00019 -0.00044 1.88983 A44 1.90785 -0.00000 0.00033 0.00071 0.00085 1.90870 A45 1.93953 0.00011 0.00367 -0.00051 0.00321 1.94274 A46 1.93273 -0.00030 -0.00064 -0.00175 -0.00205 1.93068 A47 1.91878 0.00034 -0.00093 0.00299 0.00189 1.92067 A48 1.91046 0.00022 -0.00082 0.00163 0.00066 1.91112 A49 1.85388 -0.00036 -0.00170 -0.00309 -0.00469 1.84919 A50 3.13420 -0.00034 -0.03016 -0.00490 -0.03503 3.09918 A51 3.14909 0.00010 0.00036 0.00698 0.00719 3.15629 D1 1.32503 -0.00008 0.01451 -0.00854 0.00596 1.33099 D2 -0.70628 0.00008 0.01491 -0.00702 0.00790 -0.69838 D3 -2.79352 -0.00003 0.01416 -0.00752 0.00664 -2.78688 D4 -1.65723 0.00004 -0.02410 0.00618 -0.01790 -1.67513 D5 0.37559 0.00004 -0.02110 0.00471 -0.01640 0.35919 D6 2.42703 0.00001 -0.02305 0.00607 -0.01697 2.41006 D7 0.07347 0.00001 -0.01010 0.00041 -0.00968 0.06378 D8 -3.06602 0.00002 -0.00629 -0.00077 -0.00706 -3.07308 D9 -2.05691 -0.00005 -0.01170 0.00025 -0.01149 -2.06840 D10 1.08679 -0.00004 -0.00790 -0.00093 -0.00886 1.07793 D11 2.23955 -0.00007 -0.01188 -0.00035 -0.01220 2.22734 D12 -0.89994 -0.00006 -0.00808 -0.00153 -0.00958 -0.90952 D13 -2.56361 -0.00000 -0.01040 -0.00275 -0.01313 -2.57674 D14 -0.55112 -0.00021 -0.00964 -0.00425 -0.01387 -0.56498 D15 1.55389 -0.00007 -0.00644 -0.00392 -0.01034 1.54355 D16 -0.17667 -0.00005 -0.00921 -0.01886 -0.02810 -0.20477 D17 2.97892 -0.00007 -0.00787 -0.01190 -0.01980 2.95912 D18 -2.13854 -0.00006 -0.01001 -0.01799 -0.02797 -2.16651 D19 1.01705 -0.00009 -0.00868 -0.01103 -0.01968 0.99737 D20 1.97750 -0.00002 -0.01025 -0.01785 -0.02809 1.94941 D21 -1.15010 -0.00005 -0.00891 -0.01088 -0.01980 -1.16989 D22 0.11236 0.00019 0.01929 -0.00015 0.01917 0.13153 D23 2.09885 -0.00010 0.02164 -0.00236 0.01929 2.11814 D24 -1.99985 -0.00003 0.01770 -0.00147 0.01625 -1.98360 D25 -2.99013 -0.00017 0.01645 -0.00645 0.01003 -2.98010 D26 1.17912 -0.00013 0.01787 -0.00624 0.01166 1.19077 D27 -0.91553 -0.00012 0.01689 -0.00588 0.01103 -0.90450 D28 1.18950 0.00001 0.01668 -0.00592 0.01076 1.20026 D29 -0.92445 0.00005 0.01810 -0.00571 0.01239 -0.91206 D30 -3.01910 0.00005 0.01712 -0.00535 0.01177 -3.00733 D31 -0.95436 0.00011 0.01806 -0.00559 0.01245 -0.94191 D32 -3.06830 0.00015 0.01948 -0.00538 0.01408 -3.05422 D33 1.12023 0.00016 0.01851 -0.00503 0.01346 1.13369 D34 0.78155 0.00006 -0.00212 0.00610 0.00389 0.78544 D35 0.02874 0.00016 0.00719 0.00590 0.01307 0.04181 D36 -3.12768 0.00019 0.00580 -0.00148 0.00433 -3.12335 D37 1.29655 -0.00002 -0.00598 -0.00542 -0.01141 1.28514 D38 -2.90590 -0.00001 -0.00633 -0.00490 -0.01123 -2.91713 D39 -0.75273 -0.00001 -0.00514 -0.00549 -0.01064 -0.76337 D40 -1.83078 -0.00004 -0.00462 0.00168 -0.00294 -1.83372 D41 0.24996 -0.00003 -0.00497 0.00220 -0.00277 0.24719 D42 2.40313 -0.00003 -0.00379 0.00161 -0.00217 2.40096 D43 -2.19980 0.00035 0.01551 0.00774 0.02368 -2.17612 D44 1.96485 -0.00008 0.00374 0.00203 0.00575 1.97060 D45 -0.09906 -0.00022 0.01588 0.00100 0.01646 -0.08261 D46 3.13887 0.00002 0.00369 -0.00107 0.00262 3.14149 D47 -0.00695 0.00001 0.00462 -0.00153 0.00309 -0.00386 D48 -0.00500 0.00001 -0.00044 0.00022 -0.00022 -0.00522 D49 3.13237 0.00000 0.00049 -0.00025 0.00025 3.13262 D50 1.05555 -0.00000 -0.00434 -0.00232 -0.00667 1.04888 D51 -3.12853 -0.00005 -0.00561 -0.00231 -0.00792 -3.13645 D52 -1.02924 -0.00007 -0.00613 -0.00231 -0.00844 -1.03768 D53 -2.08378 0.00001 -0.00025 -0.00360 -0.00384 -2.08762 D54 0.01533 -0.00003 -0.00152 -0.00358 -0.00509 0.01024 D55 2.11462 -0.00005 -0.00203 -0.00359 -0.00562 2.10900 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.124324 0.001800 NO RMS Displacement 0.029207 0.001200 NO Predicted change in Energy=-3.808251D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:27:43 2024, MaxMem= 262144000 cpu: 127.4 elap: 127.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257079 -0.401605 -0.589922 2 6 0 0.604804 0.530667 0.401900 3 1 0 -0.956096 -0.891410 -1.520081 4 8 0 -0.839888 -1.195185 0.528895 5 8 0 0.581118 -0.899569 0.569564 6 6 0 1.901166 0.867910 -0.367229 7 8 0 -0.506142 0.811175 -0.430070 8 6 0 0.501673 1.260044 1.728633 9 1 0 0.357707 2.327931 1.560326 10 1 0 1.402464 1.109319 2.328417 11 1 0 -0.360767 0.871505 2.270628 12 8 0 2.772063 0.023120 -0.521480 13 6 0 2.040560 2.263138 -0.874985 14 1 0 2.249362 2.927575 -0.028401 15 1 0 2.866126 2.323157 -1.581696 16 1 0 1.105784 2.600606 -1.326348 17 6 0 -2.734863 -0.170732 -0.506998 18 6 0 -3.494718 -0.637086 -1.497781 19 1 0 -4.569763 -0.501679 -1.494741 20 1 0 -3.070097 -1.165106 -2.344349 21 6 0 -3.249832 0.577973 0.689368 22 1 0 -2.811767 1.578251 0.737523 23 1 0 -4.333795 0.678580 0.640730 24 1 0 -2.994876 0.059446 1.617498 25 7 0 2.771724 -2.553861 0.240090 26 1 0 3.577976 -2.787290 0.821119 27 1 0 2.753830 -3.167110 -0.576231 28 1 0 2.799517 -1.533150 -0.069756 29 1 0 1.902605 -2.663647 0.768869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306393 0.000000 3 H 1.093479 2.855297 0.000000 4 O 1.433726 2.254291 2.074629 0.000000 5 O 2.229651 1.440224 2.594168 1.451998 0.000000 6 C 3.411125 1.544619 3.547988 3.545811 2.396683 7 O 1.435373 1.416001 2.071082 2.248663 2.260099 8 C 3.351117 1.517513 4.160287 3.044225 2.452280 9 H 3.831640 2.152479 4.645335 3.861402 3.383530 10 H 4.227619 2.163924 4.937272 3.684720 2.793529 11 H 3.256828 2.130878 4.222767 2.744886 2.630108 12 O 4.052045 2.409824 3.966452 3.953953 2.615717 13 C 4.249298 2.587138 4.398552 4.714642 3.770862 14 H 4.867636 2.938520 5.204298 5.181814 4.217538 15 H 5.040711 3.501607 4.994659 5.528821 4.498349 16 H 3.890850 2.742712 4.059932 4.651407 4.015093 17 C 1.498006 3.531491 2.170190 2.390295 3.561729 18 C 2.426249 4.666745 2.551427 3.386298 4.577690 19 H 3.435489 5.607061 3.634711 4.299770 5.563384 20 H 2.635903 4.891056 2.285460 3.637344 4.678971 21 C 2.562658 3.865629 3.507417 2.996276 4.107755 22 H 2.845873 3.589294 3.826162 3.409367 4.204696 23 H 3.485324 4.946582 4.306138 3.966219 5.162556 24 H 2.846965 3.828501 3.860719 2.720869 3.847805 25 N 4.642454 3.773067 4.445063 3.869515 2.764777 26 H 5.573176 4.474856 5.443655 4.705073 3.550765 27 H 4.871919 4.387324 4.453449 4.245538 3.342943 28 H 4.243458 3.049355 4.076751 3.703764 2.394045 29 H 4.116644 3.467362 4.068450 3.120134 2.213148 6 7 8 9 10 6 C 0.000000 7 O 2.408796 0.000000 8 C 2.550487 2.424288 0.000000 9 H 2.868692 2.647349 1.090613 0.000000 10 H 2.751998 3.367628 1.092650 1.779465 0.000000 11 H 3.474859 2.705281 1.090195 1.772543 1.780134 12 O 1.223080 3.372835 3.427486 3.933851 3.343284 13 C 1.491277 2.965102 3.186408 2.960900 3.464138 14 H 2.116192 3.497612 2.987013 2.542044 3.094816 15 H 2.126928 3.870985 4.204655 4.020509 4.347953 16 H 2.134193 2.569762 3.390422 2.994471 3.958442 17 C 4.753007 2.436649 4.185730 4.481198 5.176445 18 C 5.714781 3.488417 5.475399 5.743215 6.455394 19 H 6.709693 4.401151 6.262051 6.451363 7.271819 20 H 5.723252 3.760853 5.935325 6.260801 6.856497 21 C 5.266236 2.972433 3.952098 4.103078 4.961115 22 H 4.892525 2.695846 3.473103 3.359254 4.528862 23 H 6.318747 3.976823 4.990329 5.057292 5.994872 24 H 5.344528 3.309294 3.698600 4.048345 4.576487 25 N 3.582627 4.745207 4.681320 5.603783 4.433381 26 H 4.193369 5.585199 5.164120 6.089503 4.710452 27 H 4.129419 5.145438 5.475792 6.364099 5.343315 28 H 2.580816 4.068546 4.039334 4.850521 3.832184 29 H 3.709800 4.394760 4.275408 5.284786 4.113102 11 12 13 14 15 11 H 0.000000 12 O 4.281384 0.000000 13 C 4.194984 2.382801 0.000000 14 H 4.040512 2.992023 1.096257 0.000000 15 H 5.230730 2.534379 1.088395 1.777201 0.000000 16 H 4.251916 3.172969 1.091521 1.760496 1.800274 17 C 3.799710 5.510356 5.372504 5.888214 6.224591 18 C 5.128197 6.376644 6.280006 6.918117 7.016439 19 H 5.811995 7.424626 7.191987 7.772413 7.954855 20 H 5.725930 6.234226 6.326981 7.100021 6.927363 21 C 3.306545 6.167433 5.768468 6.023035 6.753395 22 H 2.976122 5.931499 5.158907 5.293614 6.178360 23 H 4.298690 7.230047 6.740965 6.988824 7.712501 24 H 2.832763 6.150946 6.035258 6.199772 7.050572 25 N 5.066430 2.687158 4.998146 5.512811 5.207026 26 H 5.567904 3.217215 5.545019 5.928455 5.691829 27 H 5.840867 3.190752 5.485034 6.140016 5.582705 28 H 4.609464 1.620736 3.954265 4.494714 4.142645 29 H 4.458187 3.104783 5.195623 5.658414 5.596583 16 17 18 19 20 16 H 0.000000 17 C 4.806476 0.000000 18 C 5.628201 1.332860 0.000000 19 H 6.470267 2.109981 1.083544 0.000000 20 H 5.714446 2.115897 1.084336 1.846881 0.000000 21 C 5.208218 1.502346 2.513953 2.770956 3.503437 22 H 4.544444 2.147950 3.220361 3.521315 4.134087 23 H 6.095292 2.143641 2.647312 2.451312 3.729184 24 H 5.651471 2.152690 3.231093 3.532869 4.147460 25 N 5.638937 6.046481 6.779566 7.817833 6.537189 26 H 6.304979 6.961480 7.747495 8.773419 7.539797 27 H 6.045269 6.253704 6.804015 7.847496 6.407213 28 H 4.640656 5.716356 6.516101 7.576332 6.305679 29 H 5.721644 5.417432 6.194816 7.189547 6.055206 21 22 23 24 25 21 C 0.000000 22 H 1.093058 0.000000 23 H 1.089708 1.770690 0.000000 24 H 1.093296 1.764838 1.769210 0.000000 25 N 6.802158 6.963990 7.816494 6.479220 0.000000 26 H 7.613232 7.739106 8.639497 7.206977 1.020846 27 H 7.188277 7.431034 8.155044 6.947714 1.021164 28 H 6.451955 6.466763 7.502045 6.241649 1.067065 29 H 6.087859 6.341923 7.076693 5.667515 1.023243 26 27 28 29 26 H 0.000000 27 H 1.666154 0.000000 28 H 1.724101 1.711265 0.000000 29 H 1.680740 1.669537 1.669061 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.28D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287898 0.430232 -0.506490 2 6 0 -0.600276 -0.550284 0.383925 3 1 0 1.025432 0.911530 -1.452619 4 8 0 0.789501 1.213053 0.586378 5 8 0 -0.623351 0.880153 0.549939 6 6 0 -1.843371 -0.921875 -0.454216 7 8 0 0.561453 -0.801823 -0.385604 8 6 0 -0.550679 -1.276103 1.715680 9 1 0 -0.369739 -2.339905 1.557498 10 1 0 -1.486544 -1.148874 2.265091 11 1 0 0.270357 -0.864757 2.303234 12 8 0 -2.726421 -0.100371 -0.657389 13 6 0 -1.918127 -2.320515 -0.966200 14 1 0 -2.155357 -2.989842 -0.131033 15 1 0 -2.701983 -2.402559 -1.716828 16 1 0 -0.951545 -2.633462 -1.365203 17 6 0 2.764495 0.238374 -0.342552 18 6 0 3.564845 0.724127 -1.291235 19 1 0 4.641302 0.617066 -1.229234 20 1 0 3.173398 1.240410 -2.160722 21 6 0 3.232804 -0.495984 0.881560 22 1 0 2.819180 -1.507425 0.907602 23 1 0 4.320073 -0.568046 0.892381 24 1 0 2.913986 0.016065 1.793404 25 7 0 -2.835363 2.476064 0.098211 26 1 0 -3.678011 2.688449 0.633901 27 1 0 -2.789000 3.089209 -0.717068 28 1 0 -2.819372 1.454838 -0.210769 29 1 0 -1.999620 2.608925 0.673457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1493378 0.5109649 0.4373474 Leave Link 202 at Fri Aug 2 19:27:44 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.6053775840 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0451226877 Hartrees. Nuclear repulsion after empirical dispersion term = 906.5602548963 Hartrees. Leave Link 301 at Fri Aug 2 19:27:45 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:27:57 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:27:58 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008256 0.000482 -0.001640 Ang= 0.97 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140257028082 Leave Link 401 at Fri Aug 2 19:28:17 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.041183839925 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.041183839925 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 GapD= 0.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.36D-04 MaxDP=8.15D-02 OVMax= 9.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.79D-04 CP: 1.01D+00 E= -670.043326418558 Delta-E= -0.002142578633 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043326418558 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.275D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.274D-01 0.103D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.67D-02 DE=-2.14D-03 OVMax= 2.19D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-04 CP: 1.01D+00 1.04D+00 E= -670.043295756368 Delta-E= 0.000030662190 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043326418558 IErMin= 2 ErrMin= 2.11D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01 Coeff-Com: -0.361D-01 0.673D+00 0.363D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: -0.116D-01 0.667D+00 0.344D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.30D-05 MaxDP=4.69D-03 DE= 3.07D-05 OVMax= 1.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.64D-05 CP: 1.01D+00 1.06D+00 6.66D-01 E= -670.043360057867 Delta-E= -0.000064301498 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043360057867 IErMin= 4 ErrMin= 5.96D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 3.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.176D+00 0.152D+00 0.684D+00 Coeff: -0.119D-01 0.176D+00 0.152D+00 0.684D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.21D-03 DE=-6.43D-05 OVMax= 2.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.01D+00 1.06D+00 6.67D-01 7.19D-01 E= -670.043361040268 Delta-E= -0.000000982401 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043361040268 IErMin= 5 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 1.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02 0.346D-01 0.533D-01 0.412D+00 0.503D+00 Coeff: -0.339D-02 0.346D-01 0.533D-01 0.412D+00 0.503D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.33D-06 MaxDP=5.19D-04 DE=-9.82D-07 OVMax= 1.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.01D+00 1.06D+00 6.66D-01 7.49D-01 7.10D-01 E= -670.043361391524 Delta-E= -0.000000351256 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043361391524 IErMin= 6 ErrMin= 7.55D-06 ErrMax= 7.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-04-0.863D-02 0.649D-02 0.130D+00 0.273D+00 0.600D+00 Coeff: -0.964D-04-0.863D-02 0.649D-02 0.130D+00 0.273D+00 0.600D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=1.12D-04 DE=-3.51D-07 OVMax= 5.67D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.01D+00 1.06D+00 6.76D-01 7.75D-01 7.19D-01 CP: 6.14D-01 E= -670.043361422400 Delta-E= -0.000000030876 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043361422400 IErMin= 7 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-03-0.851D-02-0.140D-02 0.352D-01 0.102D+00 0.325D+00 Coeff-Com: 0.548D+00 Coeff: 0.251D-03-0.851D-02-0.140D-02 0.352D-01 0.102D+00 0.325D+00 Coeff: 0.548D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=2.19D-05 DE=-3.09D-08 OVMax= 2.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.76D-07 CP: 1.01D+00 1.06D+00 6.77D-01 7.75D-01 7.10D-01 CP: 6.55D-01 8.13D-01 E= -670.043361425914 Delta-E= -0.000000003514 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043361425914 IErMin= 8 ErrMin= 6.69D-07 ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 4.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.323D-02-0.116D-02 0.522D-02 0.215D-01 0.943D-01 Coeff-Com: 0.238D+00 0.645D+00 Coeff: 0.127D-03-0.323D-02-0.116D-02 0.522D-02 0.215D-01 0.943D-01 Coeff: 0.238D+00 0.645D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=6.17D-06 DE=-3.51D-09 OVMax= 8.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.01D+00 1.06D+00 6.77D-01 7.73D-01 7.14D-01 CP: 6.65D-01 7.78D-01 1.00D+00 E= -670.043361426060 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043361426060 IErMin= 9 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-04-0.670D-03-0.447D-03-0.158D-02-0.166D-02 0.986D-02 Coeff-Com: 0.627D-01 0.396D+00 0.536D+00 Coeff: 0.384D-04-0.670D-03-0.447D-03-0.158D-02-0.166D-02 0.986D-02 Coeff: 0.627D-01 0.396D+00 0.536D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=5.47D-06 DE=-1.46D-10 OVMax= 3.95D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.01D+00 1.06D+00 6.77D-01 7.73D-01 7.14D-01 CP: 6.66D-01 8.02D-01 1.06D+00 8.22D-01 E= -670.043361426123 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043361426123 IErMin=10 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-12 BMatP= 7.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-06 0.167D-03-0.428D-04-0.164D-02-0.426D-02-0.966D-02 Coeff-Com: -0.309D-02 0.120D+00 0.307D+00 0.591D+00 Coeff: 0.384D-06 0.167D-03-0.428D-04-0.164D-02-0.426D-02-0.966D-02 Coeff: -0.309D-02 0.120D+00 0.307D+00 0.591D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=4.01D-06 DE=-6.30D-11 OVMax= 7.06D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.01D+00 1.06D+00 6.77D-01 7.73D-01 7.12D-01 CP: 6.64D-01 8.10D-01 1.06D+00 8.07D-01 6.58D-01 E= -670.043361426117 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -670.043361426123 IErMin=11 ErrMin= 5.25D-08 ErrMax= 5.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 8.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.139D-03 0.165D-05-0.922D-03-0.249D-02-0.645D-02 Coeff-Com: -0.553D-02 0.516D-01 0.158D+00 0.364D+00 0.441D+00 Coeff: -0.174D-05 0.139D-03 0.165D-05-0.922D-03-0.249D-02-0.645D-02 Coeff: -0.553D-02 0.516D-01 0.158D+00 0.364D+00 0.441D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=9.37D-09 MaxDP=7.93D-07 DE= 5.68D-12 OVMax= 2.53D-07 SCF Done: E(RB3LYP) = -670.043361426 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0039 KE= 6.674639322041D+02 PE=-3.366002229668D+03 EE= 1.121934681141D+03 Leave Link 502 at Fri Aug 2 19:33:39 2024, MaxMem= 262144000 cpu: 321.2 elap: 322.5 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:33:43 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:33:44 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:35:06 2024, MaxMem= 262144000 cpu: 81.3 elap: 81.7 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.94124394D+00 1.90289935D+00 6.24906539D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260559 -0.000079539 0.000084541 2 6 -0.000318683 0.000432149 -0.000476853 3 1 0.000142066 -0.000029154 0.000042783 4 8 -0.000188081 0.000063901 0.000171316 5 8 0.000283397 -0.000351884 -0.000241148 6 6 0.000520454 0.000478064 0.000527574 7 8 0.000174223 0.000125181 0.000330643 8 6 0.000019503 0.000020177 -0.000025498 9 1 0.000002871 -0.000072065 0.000022071 10 1 -0.000049853 -0.000042987 -0.000046304 11 1 -0.000014453 0.000031905 -0.000021292 12 8 -0.000334222 -0.000505508 0.000297660 13 6 -0.000085346 -0.000137589 -0.000248543 14 1 -0.000075048 -0.000119565 -0.000034492 15 1 -0.000018673 -0.000019662 0.000020073 16 1 0.000002719 0.000006948 -0.000026177 17 6 0.000059862 0.000114015 -0.000025006 18 6 -0.000078258 -0.000052436 0.000023210 19 1 0.000114676 -0.000010306 -0.000004285 20 1 -0.000051311 0.000055251 0.000076000 21 6 -0.000022367 -0.000056512 -0.000102103 22 1 0.000022437 -0.000061300 0.000011761 23 1 0.000057073 0.000003760 -0.000043071 24 1 -0.000007764 -0.000004719 -0.000027538 25 7 0.000467370 -0.000593976 -0.000656710 26 1 -0.000078341 0.000048929 0.000070769 27 1 0.000110513 -0.000052803 0.000112036 28 1 -0.000251884 0.000565306 -0.000061114 29 1 -0.000142324 0.000244421 0.000249695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656710 RMS 0.000217477 Leave Link 716 at Fri Aug 2 19:35:06 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001010687 RMS 0.000136728 Search for a local minimum. Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13673D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.00D-05 DEPred=-3.81D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.0182D+00 3.2037D-01 Trust test= 1.05D+00 RLast= 1.07D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00205 0.00219 0.00309 0.00389 0.00624 Eigenvalues --- 0.00832 0.01080 0.01382 0.01405 0.01817 Eigenvalues --- 0.02264 0.02720 0.03109 0.03118 0.03728 Eigenvalues --- 0.05569 0.05647 0.05865 0.06224 0.07283 Eigenvalues --- 0.07322 0.07405 0.07692 0.07832 0.07963 Eigenvalues --- 0.08723 0.09832 0.10071 0.10730 0.11197 Eigenvalues --- 0.15027 0.15660 0.15984 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16035 Eigenvalues --- 0.16061 0.16210 0.16228 0.16402 0.16561 Eigenvalues --- 0.16816 0.19177 0.20385 0.21515 0.24434 Eigenvalues --- 0.25039 0.25337 0.28475 0.28658 0.30912 Eigenvalues --- 0.32682 0.33591 0.34417 0.34748 0.34915 Eigenvalues --- 0.34937 0.35020 0.35098 0.35135 0.35193 Eigenvalues --- 0.35327 0.35418 0.35650 0.36225 0.36458 Eigenvalues --- 0.36529 0.37724 0.41194 0.41945 0.43618 Eigenvalues --- 0.44109 0.44158 0.44885 0.61361 0.74623 Eigenvalues --- 0.99817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.18184175D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -4.00D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3976209194D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.40D-04 Info= 0 Equed=N FErr= 1.62D-14 BErr= 8.47D-17 RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.28347 -0.31027 0.02681 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01048104 RMS(Int)= 0.00006581 Iteration 2 RMS(Cart)= 0.00007363 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000854 ITry= 1 IFail=0 DXMaxC= 4.96D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 0.00002 -0.00032 0.00006 -0.00025 2.06612 R2 2.70935 -0.00002 0.00027 -0.00038 -0.00010 2.70925 R3 2.71246 0.00012 0.00087 0.00036 0.00123 2.71370 R4 2.83082 -0.00010 -0.00003 -0.00017 -0.00021 2.83061 R5 2.72163 0.00028 -0.00052 0.00114 0.00062 2.72225 R6 2.91891 -0.00005 -0.00039 0.00021 -0.00018 2.91872 R7 2.67585 -0.00031 -0.00049 -0.00071 -0.00120 2.67465 R8 2.86768 -0.00009 0.00038 0.00006 0.00043 2.86812 R9 2.74388 0.00015 0.00086 0.00048 0.00134 2.74522 R10 2.31129 0.00004 0.00016 0.00003 0.00019 2.31147 R11 2.81811 -0.00017 0.00012 -0.00005 0.00007 2.81818 R12 2.06096 -0.00007 0.00004 -0.00005 -0.00001 2.06095 R13 2.06481 -0.00006 0.00006 -0.00001 0.00006 2.06486 R14 2.06017 -0.00001 0.00001 0.00003 0.00003 2.06020 R15 3.06275 -0.00028 -0.00379 -0.00487 -0.00866 3.05409 R16 2.07163 -0.00011 0.00012 -0.00009 0.00002 2.07165 R17 2.05677 -0.00003 -0.00005 0.00005 -0.00000 2.05677 R18 2.06268 0.00001 0.00001 -0.00002 -0.00001 2.06267 R19 2.51874 -0.00006 0.00019 0.00007 0.00026 2.51900 R20 2.83902 -0.00020 -0.00021 0.00010 -0.00011 2.83891 R21 2.04760 -0.00012 0.00006 -0.00001 0.00005 2.04765 R22 2.04910 -0.00011 0.00006 0.00001 0.00007 2.04917 R23 2.06558 -0.00005 0.00005 0.00000 0.00005 2.06563 R24 2.05925 -0.00005 0.00008 -0.00001 0.00007 2.05932 R25 2.06603 -0.00002 -0.00002 0.00005 0.00002 2.06605 R26 1.92912 -0.00003 -0.00008 -0.00007 -0.00015 1.92897 R27 1.92972 -0.00006 0.00004 -0.00020 -0.00016 1.92956 R28 2.01646 0.00026 0.00030 0.00086 0.00116 2.01762 R29 1.93365 0.00022 0.00011 0.00030 0.00041 1.93406 A1 1.91322 -0.00008 0.00051 -0.00064 -0.00013 1.91309 A2 1.90625 -0.00002 -0.00073 0.00021 -0.00052 1.90573 A3 1.96889 0.00005 0.00005 0.00020 0.00025 1.96914 A4 1.80137 0.00003 0.00016 -0.00042 -0.00027 1.80110 A5 1.90622 0.00008 -0.00030 0.00073 0.00043 1.90665 A6 1.96029 -0.00006 0.00034 -0.00015 0.00019 1.96048 A7 1.86355 -0.00007 0.00005 -0.00097 -0.00092 1.86263 A8 1.82577 0.00003 0.00004 0.00023 0.00026 1.82603 A9 1.95456 0.00003 0.00038 -0.00059 -0.00021 1.95435 A10 1.89933 0.00010 -0.00021 0.00266 0.00246 1.90178 A11 1.96865 -0.00001 -0.00079 -0.00103 -0.00182 1.96683 A12 1.94459 -0.00008 0.00057 -0.00016 0.00040 1.94499 A13 1.76597 -0.00007 0.00002 -0.00017 -0.00015 1.76583 A14 1.78750 -0.00009 -0.00063 0.00084 0.00020 1.78770 A15 2.10552 0.00016 -0.00054 -0.00158 -0.00214 2.10338 A16 2.04010 -0.00006 0.00068 0.00139 0.00207 2.04216 A17 2.13734 -0.00009 -0.00018 0.00039 0.00019 2.13754 A18 1.88442 0.00003 0.00009 0.00032 0.00040 1.88483 A19 1.92269 0.00003 -0.00042 0.00003 -0.00038 1.92230 A20 1.93648 -0.00006 0.00019 0.00006 0.00025 1.93673 A21 1.89349 0.00000 0.00043 -0.00031 0.00012 1.89361 A22 1.90563 0.00003 -0.00021 0.00014 -0.00007 1.90556 A23 1.89786 -0.00002 0.00021 -0.00006 0.00016 1.89801 A24 1.90722 0.00002 -0.00019 0.00012 -0.00007 1.90715 A25 2.26548 0.00101 0.00283 0.00200 0.00483 2.27031 A26 1.89856 -0.00011 0.00004 -0.00066 -0.00062 1.89793 A27 1.92152 -0.00001 -0.00035 0.00038 0.00003 1.92155 A28 1.92837 0.00003 -0.00003 0.00025 0.00022 1.92859 A29 1.90026 0.00006 0.00019 -0.00000 0.00019 1.90045 A30 1.87032 0.00002 -0.00017 -0.00011 -0.00028 1.87005 A31 1.94340 -0.00000 0.00032 0.00010 0.00042 1.94382 A32 2.05706 0.00007 -0.00044 -0.00003 -0.00048 2.05658 A33 2.04771 0.00000 0.00065 0.00004 0.00068 2.04839 A34 2.17841 -0.00008 -0.00020 -0.00000 -0.00021 2.17820 A35 2.11743 -0.00001 0.00021 -0.00009 0.00013 2.11755 A36 2.12643 0.00001 -0.00025 0.00011 -0.00014 2.12630 A37 2.03932 -0.00001 0.00004 -0.00003 0.00001 2.03933 A38 1.93239 -0.00001 0.00013 0.00013 0.00026 1.93265 A39 1.92990 -0.00004 -0.00019 0.00001 -0.00018 1.92972 A40 1.93878 -0.00001 0.00019 0.00008 0.00027 1.93905 A41 1.89245 0.00003 -0.00022 -0.00001 -0.00023 1.89222 A42 1.87881 0.00000 0.00020 -0.00029 -0.00009 1.87872 A43 1.88983 0.00003 -0.00010 0.00006 -0.00005 1.88978 A44 1.90870 0.00003 0.00023 0.00006 0.00026 1.90896 A45 1.94274 -0.00004 0.00081 -0.00062 0.00019 1.94293 A46 1.93068 -0.00007 -0.00056 -0.00079 -0.00132 1.92937 A47 1.92067 0.00030 0.00056 0.00163 0.00217 1.92285 A48 1.91112 0.00017 0.00021 0.00092 0.00111 1.91223 A49 1.84919 -0.00039 -0.00128 -0.00118 -0.00244 1.84675 A50 3.09918 0.00043 -0.00906 0.00778 -0.00127 3.09790 A51 3.15629 -0.00012 0.00199 -0.00256 -0.00058 3.15570 D1 1.33099 -0.00011 0.00132 -0.00227 -0.00095 1.33004 D2 -0.69838 -0.00007 0.00185 -0.00201 -0.00016 -0.69854 D3 -2.78688 -0.00005 0.00151 -0.00196 -0.00044 -2.78733 D4 -1.67513 0.00013 -0.00430 0.00620 0.00190 -1.67323 D5 0.35919 0.00004 -0.00395 0.00534 0.00139 0.36058 D6 2.41006 0.00013 -0.00405 0.00589 0.00183 2.41189 D7 0.06378 0.00001 -0.00248 -0.00099 -0.00347 0.06031 D8 -3.07308 0.00000 -0.00184 -0.00115 -0.00299 -3.07607 D9 -2.06840 0.00002 -0.00295 -0.00083 -0.00378 -2.07217 D10 1.07793 0.00002 -0.00230 -0.00099 -0.00330 1.07463 D11 2.22734 -0.00003 -0.00315 -0.00067 -0.00382 2.22352 D12 -0.90952 -0.00003 -0.00251 -0.00083 -0.00334 -0.91286 D13 -2.57674 -0.00017 -0.00325 0.00225 -0.00100 -2.57775 D14 -0.56498 -0.00006 -0.00345 0.00495 0.00150 -0.56348 D15 1.54355 -0.00012 -0.00254 0.00457 0.00204 1.54559 D16 -0.20477 0.00004 -0.00763 0.00144 -0.00620 -0.21097 D17 2.95912 -0.00011 -0.00519 -0.00810 -0.01329 2.94583 D18 -2.16651 -0.00001 -0.00760 0.00041 -0.00719 -2.17370 D19 0.99737 -0.00016 -0.00516 -0.00913 -0.01428 0.98309 D20 1.94941 0.00002 -0.00762 -0.00064 -0.00826 1.94115 D21 -1.16989 -0.00013 -0.00518 -0.01018 -0.01535 -1.18524 D22 0.13153 0.00004 0.00470 -0.00635 -0.00166 0.12987 D23 2.11814 0.00002 0.00468 -0.00619 -0.00151 2.11663 D24 -1.98360 0.00002 0.00391 -0.00570 -0.00179 -1.98539 D25 -2.98010 -0.00004 0.00239 -0.00171 0.00068 -2.97941 D26 1.19077 -0.00005 0.00282 -0.00196 0.00086 1.19164 D27 -0.90450 -0.00004 0.00266 -0.00194 0.00072 -0.90378 D28 1.20026 0.00004 0.00261 0.00071 0.00332 1.20358 D29 -0.91206 0.00003 0.00304 0.00046 0.00350 -0.90855 D30 -3.00733 0.00003 0.00289 0.00048 0.00336 -3.00397 D31 -0.94191 -0.00003 0.00305 -0.00191 0.00114 -0.94077 D32 -3.05422 -0.00004 0.00347 -0.00215 0.00132 -3.05291 D33 1.13369 -0.00003 0.00332 -0.00214 0.00118 1.13486 D34 0.78544 0.00003 0.00102 -0.00173 -0.00072 0.78471 D35 0.04181 0.00005 0.00363 0.00083 0.00446 0.04627 D36 -3.12335 0.00021 0.00105 0.01092 0.01197 -3.11138 D37 1.28514 0.00005 -0.00310 0.00397 0.00087 1.28601 D38 -2.91713 0.00005 -0.00305 0.00379 0.00074 -2.91639 D39 -0.76337 0.00007 -0.00290 0.00435 0.00145 -0.76192 D40 -1.83372 -0.00011 -0.00061 -0.00573 -0.00634 -1.84006 D41 0.24719 -0.00011 -0.00055 -0.00591 -0.00647 0.24072 D42 2.40096 -0.00009 -0.00041 -0.00535 -0.00576 2.39520 D43 -2.17612 0.00012 0.00638 0.01107 0.01751 -2.15861 D44 1.97060 0.00008 0.00165 0.01347 0.01511 1.98571 D45 -0.08261 -0.00017 0.00434 0.01007 0.01436 -0.06824 D46 3.14149 0.00000 0.00065 0.00036 0.00101 -3.14070 D47 -0.00386 -0.00001 0.00075 0.00015 0.00090 -0.00296 D48 -0.00522 0.00001 -0.00005 0.00053 0.00049 -0.00474 D49 3.13262 -0.00000 0.00006 0.00032 0.00038 3.13300 D50 1.04888 -0.00003 -0.00178 -0.00302 -0.00480 1.04408 D51 -3.13645 -0.00003 -0.00210 -0.00293 -0.00503 -3.14148 D52 -1.03768 -0.00002 -0.00223 -0.00280 -0.00503 -1.04271 D53 -2.08762 -0.00004 -0.00109 -0.00319 -0.00428 -2.09190 D54 0.01024 -0.00003 -0.00141 -0.00310 -0.00451 0.00573 D55 2.10900 -0.00003 -0.00154 -0.00297 -0.00451 2.10449 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.049610 0.001800 NO RMS Displacement 0.010486 0.001200 NO Predicted change in Energy=-1.092846D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:37:11 2024, MaxMem= 262144000 cpu: 123.7 elap: 124.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259323 -0.398369 -0.590010 2 6 0 0.604195 0.530461 0.402793 3 1 0 -0.958058 -0.884759 -1.521711 4 8 0 -0.841921 -1.195774 0.525936 5 8 0 0.579879 -0.900521 0.566793 6 6 0 1.901394 0.867810 -0.364683 7 8 0 -0.507549 0.814106 -0.425960 8 6 0 0.504767 1.256251 1.732036 9 1 0 0.360462 2.324552 1.566693 10 1 0 1.407176 1.104063 2.329064 11 1 0 -0.356190 0.866335 2.275434 12 8 0 2.772843 0.022428 -0.513253 13 6 0 2.037804 2.258474 -0.885714 14 1 0 2.241511 2.931395 -0.044591 15 1 0 2.865604 2.314398 -1.590143 16 1 0 1.103343 2.588733 -1.343010 17 6 0 -2.736956 -0.167444 -0.506534 18 6 0 -3.495851 -0.626679 -1.501556 19 1 0 -4.570805 -0.490317 -1.499364 20 1 0 -3.070304 -1.149528 -2.350912 21 6 0 -3.253339 0.573417 0.694024 22 1 0 -2.811696 1.571615 0.752207 23 1 0 -4.336730 0.678790 0.642014 24 1 0 -3.004124 0.046387 1.618933 25 7 0 2.777431 -2.551711 0.243813 26 1 0 3.572543 -2.779797 0.841923 27 1 0 2.780082 -3.165758 -0.571994 28 1 0 2.804057 -1.529845 -0.064446 29 1 0 1.898552 -2.665745 0.755709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306747 0.000000 3 H 1.093345 2.854330 0.000000 4 O 1.433671 2.255283 2.074385 0.000000 5 O 2.230026 1.440554 2.593713 1.452708 0.000000 6 C 3.412347 1.544522 3.547771 3.546457 2.396047 7 O 1.436026 1.415365 2.071176 2.248894 2.260089 8 C 3.352861 1.517743 4.160606 3.046419 2.452569 9 H 3.832671 2.152401 4.645041 3.862848 3.383643 10 H 4.229481 2.164328 4.937429 3.687676 2.794347 11 H 3.259738 2.131182 4.224557 2.747539 2.630106 12 O 4.054790 2.408375 3.969836 3.953536 2.612933 13 C 4.244679 2.588728 4.388576 4.713533 3.770221 14 H 4.862165 2.940313 5.194436 5.183298 4.221183 15 H 5.037301 3.502598 4.985949 5.526738 4.495844 16 H 3.882265 2.744715 4.043075 4.647526 4.012013 17 C 1.497896 3.532314 2.170162 2.390526 3.562419 18 C 2.425922 4.666465 2.550961 3.387910 4.578715 19 H 3.435301 5.607211 3.634285 4.301637 5.564784 20 H 2.635273 4.889498 2.284570 3.639242 4.679620 21 C 2.563046 3.868750 3.507716 2.995534 4.108801 22 H 2.844686 3.588092 3.826284 3.404358 4.201025 23 H 3.485482 4.948936 4.306020 3.967512 5.164584 24 H 2.849836 3.838397 3.862261 2.722633 3.853403 25 N 4.650541 3.774654 4.455298 3.875289 2.767666 26 H 5.573918 4.467855 5.450163 4.700688 3.544490 27 H 4.896485 4.398492 4.480916 4.266755 3.356937 28 H 4.250590 3.050011 4.085739 3.708546 2.396138 29 H 4.113895 3.466359 4.064329 3.118302 2.211471 6 7 8 9 10 6 C 0.000000 7 O 2.410320 0.000000 8 C 2.549055 2.424298 0.000000 9 H 2.868236 2.646801 1.090610 0.000000 10 H 2.748879 3.367551 1.092679 1.779442 0.000000 11 H 3.473745 2.706135 1.090212 1.772654 1.780126 12 O 1.223179 3.375699 3.421668 3.930080 3.333729 13 C 1.491317 2.962498 3.194881 2.971892 3.473493 14 H 2.115779 3.490800 2.996463 2.550066 3.109581 15 H 2.126986 3.870964 4.210713 4.030069 4.353402 16 H 2.134382 2.566176 3.404366 3.014637 3.972492 17 C 4.754594 2.437250 4.188898 4.483560 5.179882 18 C 5.714563 3.487509 5.477817 5.744133 6.458234 19 H 6.709797 4.400428 6.265291 6.453029 7.275656 20 H 5.721236 3.758858 5.936275 6.259953 6.857745 21 C 5.270559 2.975173 3.958167 4.109450 4.967428 22 H 4.894487 2.696477 3.472527 3.360489 4.528130 23 H 6.321658 3.977625 4.996168 5.062329 6.001621 24 H 5.354771 3.317208 3.713338 4.063644 4.591572 25 N 3.582015 4.750622 4.677647 5.600864 4.426121 26 H 4.189710 5.583082 5.147158 6.074301 4.688791 27 H 4.133370 5.164219 5.480855 6.369619 5.341570 28 H 2.579475 4.073271 4.034404 4.846457 3.823302 29 H 3.706926 4.392610 4.275267 5.284551 4.114407 11 12 13 14 15 11 H 0.000000 12 O 4.275489 0.000000 13 C 4.202632 2.383047 0.000000 14 H 4.049079 2.994002 1.096270 0.000000 15 H 5.236366 2.534053 1.088394 1.777332 0.000000 16 H 4.264978 3.172010 1.091517 1.760323 1.800527 17 C 3.804746 5.513074 5.369096 5.882290 6.222735 18 C 5.133441 6.379232 6.270942 6.906516 7.008987 19 H 5.818297 7.427280 7.183741 7.760936 7.948261 20 H 5.730026 6.236412 6.313006 7.084379 6.914663 21 C 3.313628 6.170573 5.773316 6.024864 6.759430 22 H 2.974416 5.931985 5.164515 5.293278 6.186280 23 H 4.306731 7.232667 6.742703 6.987053 7.715656 24 H 2.848660 6.157933 6.048771 6.213475 7.063693 25 N 5.062617 2.683162 4.996074 5.516777 5.200979 26 H 5.548348 3.213796 5.542952 5.930874 5.689071 27 H 5.848232 3.188735 5.483766 6.143573 5.574590 28 H 4.604767 1.616154 3.951327 4.496612 4.136393 29 H 4.457467 3.098535 5.192455 5.664457 5.589279 16 17 18 19 20 16 H 0.000000 17 C 4.800428 0.000000 18 C 5.613965 1.332999 0.000000 19 H 6.457628 2.110204 1.083571 0.000000 20 H 5.692960 2.115972 1.084374 1.846943 0.000000 21 C 5.214565 1.502287 2.513884 2.770956 3.503380 22 H 4.555436 2.148101 3.221802 3.523577 4.135316 23 H 6.097754 2.143490 2.646926 2.450938 3.728831 24 H 5.666385 2.152838 3.229902 3.530767 4.146596 25 N 5.634247 6.054437 6.790149 7.828447 6.549406 26 H 6.300158 6.960783 7.751774 8.777098 7.548469 27 H 6.043185 6.279482 6.833619 7.877407 6.438692 28 H 4.635713 5.723147 6.524556 7.584735 6.315116 29 H 5.713713 5.415044 6.192949 7.188214 6.053060 21 22 23 24 25 21 C 0.000000 22 H 1.093084 0.000000 23 H 1.089745 1.770595 0.000000 24 H 1.093309 1.764812 1.769220 0.000000 25 N 6.807297 6.964094 7.823425 6.485942 0.000000 26 H 7.606482 7.726664 8.634719 7.200251 1.020765 27 H 7.210160 7.447428 8.179448 6.969583 1.021079 28 H 6.456860 6.467044 7.507862 6.249260 1.067681 29 H 6.085882 6.335745 7.076552 5.668955 1.023459 26 27 28 29 26 H 0.000000 27 H 1.666169 0.000000 28 H 1.724660 1.713006 0.000000 29 H 1.680085 1.670300 1.668191 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.01D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289411 0.427431 -0.508164 2 6 0 -0.599363 -0.549155 0.386207 3 1 0 1.026472 0.901167 -1.457817 4 8 0 0.789177 1.217559 0.578518 5 8 0 -0.623948 0.882634 0.542961 6 6 0 -1.842452 -0.926118 -0.449363 7 8 0 0.563782 -0.804983 -0.378586 8 6 0 -0.553099 -1.266165 1.723106 9 1 0 -0.370235 -2.330686 1.572158 10 1 0 -1.490892 -1.136848 2.268787 11 1 0 0.265452 -0.849879 2.310680 12 8 0 -2.727591 -0.106209 -0.650478 13 6 0 -1.911215 -2.322285 -0.968994 14 1 0 -2.142110 -2.997058 -0.136422 15 1 0 -2.697103 -2.404472 -1.717476 16 1 0 -0.944168 -2.628101 -1.372360 17 6 0 2.766061 0.238493 -0.342336 18 6 0 3.565506 0.714614 -1.296843 19 1 0 4.642087 0.608533 -1.234835 20 1 0 3.172975 1.221653 -2.171313 21 6 0 3.235988 -0.482413 0.889057 22 1 0 2.819765 -1.492372 0.928711 23 1 0 4.323112 -0.557512 0.897228 24 1 0 2.921664 0.041359 1.795803 25 7 0 -2.845489 2.470001 0.090198 26 1 0 -3.678361 2.678205 0.642408 27 1 0 -2.820315 3.080232 -0.728085 28 1 0 -2.826655 1.446480 -0.213105 29 1 0 -1.999639 2.610886 0.648907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1505439 0.5100839 0.4371962 Leave Link 202 at Fri Aug 2 19:37:11 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4707182037 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450990082 Hartrees. Nuclear repulsion after empirical dispersion term = 906.4256191955 Hartrees. Leave Link 301 at Fri Aug 2 19:37:12 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:37:24 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:37:26 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002108 0.000134 -0.000681 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140154432495 Leave Link 401 at Fri Aug 2 19:37:44 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043079694978 DIIS: error= 9.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043079694978 IErMin= 1 ErrMin= 9.75D-04 ErrMax= 9.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 1.96D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.403 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.93D-02 OVMax= 4.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.65D-04 CP: 1.00D+00 E= -670.043370172834 Delta-E= -0.000290477856 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043370172834 IErMin= 2 ErrMin= 8.64D-05 ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-06 BMatP= 1.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.103D+01 Coeff: -0.280D-01 0.103D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.33D-05 MaxDP=6.23D-03 DE=-2.90D-04 OVMax= 7.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 1.04D+00 E= -670.043367855080 Delta-E= 0.000002317754 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043370172834 IErMin= 2 ErrMin= 8.64D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 4.49D-06 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: -0.365D-01 0.642D+00 0.395D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.172D-01 0.624D+00 0.394D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=2.02D-03 DE= 2.32D-06 OVMax= 5.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 1.00D+00 1.04D+00 4.85D-01 E= -670.043374965421 Delta-E= -0.000007110341 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043374965421 IErMin= 4 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 4.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.178D+00 0.178D+00 0.656D+00 Coeff: -0.123D-01 0.178D+00 0.178D+00 0.656D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=3.08D-04 DE=-7.11D-06 OVMax= 9.30D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.04D+00 5.21D-01 7.91D-01 E= -670.043375101229 Delta-E= -0.000000135808 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043375101229 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02 0.294D-01 0.620D-01 0.422D+00 0.490D+00 Coeff: -0.308D-02 0.294D-01 0.620D-01 0.422D+00 0.490D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=2.61D-04 DE=-1.36D-07 OVMax= 4.37D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 1.04D+00 5.22D-01 8.19D-01 6.03D-01 E= -670.043375147069 Delta-E= -0.000000045839 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043375147069 IErMin= 6 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03-0.761D-02 0.119D-01 0.164D+00 0.299D+00 0.533D+00 Coeff: -0.184D-03-0.761D-02 0.119D-01 0.164D+00 0.299D+00 0.533D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=6.21D-05 DE=-4.58D-08 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.04D+00 5.27D-01 8.43D-01 6.32D-01 CP: 5.88D-01 E= -670.043375152619 Delta-E= -0.000000005550 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043375152619 IErMin= 7 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-10 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.826D-02-0.862D-03 0.432D-01 0.107D+00 0.285D+00 Coeff-Com: 0.573D+00 Coeff: 0.262D-03-0.826D-02-0.862D-03 0.432D-01 0.107D+00 0.285D+00 Coeff: 0.573D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.03D-05 DE=-5.55D-09 OVMax= 6.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.04D+00 5.27D-01 8.45D-01 6.35D-01 CP: 6.11D-01 7.30D-01 E= -670.043375153092 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043375153092 IErMin= 8 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 5.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.337D-02-0.135D-02 0.717D-02 0.254D-01 0.913D-01 Coeff-Com: 0.276D+00 0.605D+00 Coeff: 0.144D-03-0.337D-02-0.135D-02 0.717D-02 0.254D-01 0.913D-01 Coeff: 0.276D+00 0.605D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=5.51D-08 MaxDP=2.85D-06 DE=-4.73D-10 OVMax= 2.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.96D-08 CP: 1.00D+00 1.04D+00 5.27D-01 8.46D-01 6.40D-01 CP: 6.21D-01 7.55D-01 8.03D-01 E= -670.043375153105 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043375153105 IErMin= 9 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04-0.419D-03-0.526D-03-0.281D-02-0.373D-02 0.230D-02 Coeff-Com: 0.522D-01 0.315D+00 0.638D+00 Coeff: 0.324D-04-0.419D-03-0.526D-03-0.281D-02-0.373D-02 0.230D-02 Coeff: 0.522D-01 0.315D+00 0.638D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=5.81D-07 DE=-1.27D-11 OVMax= 1.58D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.04D+00 5.27D-01 8.45D-01 6.40D-01 CP: 6.25D-01 7.56D-01 8.47D-01 9.79D-01 E= -670.043375153110 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043375153110 IErMin=10 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-05 0.258D-03-0.989D-04-0.253D-02-0.555D-02-0.118D-01 Coeff-Com: -0.976D-02 0.853D-01 0.344D+00 0.600D+00 Coeff: -0.257D-05 0.258D-03-0.989D-04-0.253D-02-0.555D-02-0.118D-01 Coeff: -0.976D-02 0.853D-01 0.344D+00 0.600D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.87D-07 DE=-5.00D-12 OVMax= 6.18D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 5.74D-09 CP: 1.00D+00 1.04D+00 5.27D-01 8.45D-01 6.39D-01 CP: 6.24D-01 7.69D-01 8.77D-01 9.76D-01 7.54D-01 E= -670.043375153119 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -670.043375153119 IErMin=11 ErrMin= 1.95D-08 ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-05 0.203D-03-0.960D-05-0.129D-02-0.307D-02-0.762D-02 Coeff-Com: -0.114D-01 0.211D-01 0.149D+00 0.367D+00 0.486D+00 Coeff: -0.482D-05 0.203D-03-0.960D-05-0.129D-02-0.307D-02-0.762D-02 Coeff: -0.114D-01 0.211D-01 0.149D+00 0.367D+00 0.486D+00 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=3.34D-07 DE=-9.32D-12 OVMax= 1.56D-07 SCF Done: E(RB3LYP) = -670.043375153 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0039 KE= 6.674617322783D+02 PE=-3.365733939705D+03 EE= 1.121803213078D+03 Leave Link 502 at Fri Aug 2 19:43:04 2024, MaxMem= 262144000 cpu: 318.6 elap: 319.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:43:08 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:43:09 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:44:30 2024, MaxMem= 262144000 cpu: 80.8 elap: 81.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.94738345D+00 1.89081985D+00 5.02811197D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007732 0.000037116 0.000258183 2 6 -0.000199550 0.000530555 0.000004110 3 1 0.000126335 -0.000048572 -0.000025643 4 8 0.000167462 0.000258514 0.000174356 5 8 -0.000056468 -0.000496040 -0.000261829 6 6 0.000019530 -0.000071133 -0.000489744 7 8 -0.000047796 0.000056517 0.000213369 8 6 -0.000058520 -0.000000666 -0.000053812 9 1 0.000004389 -0.000037866 0.000026923 10 1 -0.000064859 -0.000057301 -0.000075024 11 1 -0.000033010 0.000050641 -0.000025985 12 8 0.000027019 -0.000052946 0.000346070 13 6 0.000047637 -0.000122195 0.000232625 14 1 -0.000077155 -0.000010888 -0.000067040 15 1 -0.000018091 -0.000036941 0.000042549 16 1 -0.000015673 -0.000073082 0.000004860 17 6 -0.000018984 0.000093787 -0.000182441 18 6 -0.000008805 -0.000024459 0.000084457 19 1 0.000134296 -0.000019846 0.000011650 20 1 -0.000070246 0.000070328 0.000092211 21 6 -0.000033309 0.000000737 -0.000064563 22 1 0.000031334 -0.000078353 -0.000005548 23 1 0.000075393 -0.000010649 -0.000033503 24 1 0.000014282 -0.000011468 -0.000040459 25 7 0.000139463 -0.000447415 -0.000418824 26 1 0.000002414 0.000061231 0.000047812 27 1 0.000100334 -0.000025792 0.000071176 28 1 -0.000149014 0.000324007 -0.000026851 29 1 -0.000046137 0.000142178 0.000160916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530555 RMS 0.000154977 Leave Link 716 at Fri Aug 2 19:44:31 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000667025 RMS 0.000123194 Search for a local minimum. Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12319D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.37D-05 DEPred=-1.09D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.0182D+00 1.4118D-01 Trust test= 1.26D+00 RLast= 4.71D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00166 0.00216 0.00300 0.00403 0.00632 Eigenvalues --- 0.00790 0.01050 0.01381 0.01496 0.02238 Eigenvalues --- 0.02376 0.02624 0.03058 0.03118 0.03228 Eigenvalues --- 0.05590 0.05632 0.05864 0.06219 0.07151 Eigenvalues --- 0.07318 0.07360 0.07521 0.07854 0.07936 Eigenvalues --- 0.08739 0.09762 0.10079 0.10587 0.11156 Eigenvalues --- 0.14693 0.15713 0.15985 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16021 0.16041 Eigenvalues --- 0.16101 0.16225 0.16356 0.16431 0.16571 Eigenvalues --- 0.16776 0.19052 0.20805 0.21563 0.24851 Eigenvalues --- 0.25034 0.25532 0.28421 0.28635 0.30951 Eigenvalues --- 0.32787 0.33614 0.34354 0.34734 0.34916 Eigenvalues --- 0.34936 0.35015 0.35114 0.35126 0.35196 Eigenvalues --- 0.35339 0.35415 0.35736 0.36049 0.36518 Eigenvalues --- 0.37361 0.37964 0.41262 0.42543 0.43598 Eigenvalues --- 0.44087 0.44173 0.44764 0.61486 0.74788 Eigenvalues --- 0.99822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.82127858D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.37D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5158631692D-02 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.61D-04 Info= 0 Equed=N FErr= 1.34D-14 BErr= 3.82D-17 RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.45150 -0.19099 -0.26051 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01226447 RMS(Int)= 0.00007666 Iteration 2 RMS(Cart)= 0.00008540 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 ITry= 1 IFail=0 DXMaxC= 6.33D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00008 -0.00044 0.00023 -0.00021 2.06592 R2 2.70925 -0.00007 0.00023 -0.00022 0.00001 2.70925 R3 2.71370 -0.00016 0.00145 -0.00040 0.00105 2.71474 R4 2.83061 -0.00013 -0.00013 -0.00031 -0.00043 2.83018 R5 2.72225 0.00027 -0.00029 0.00072 0.00043 2.72268 R6 2.91872 0.00000 -0.00047 -0.00013 -0.00061 2.91812 R7 2.67465 -0.00027 -0.00100 -0.00007 -0.00107 2.67358 R8 2.86812 -0.00012 0.00058 -0.00049 0.00009 2.86821 R9 2.74522 -0.00024 0.00146 -0.00082 0.00064 2.74586 R10 2.31147 0.00003 0.00025 -0.00012 0.00013 2.31160 R11 2.81818 -0.00031 0.00016 -0.00068 -0.00051 2.81767 R12 2.06095 -0.00004 0.00004 -0.00011 -0.00007 2.06088 R13 2.06486 -0.00009 0.00009 -0.00019 -0.00010 2.06477 R14 2.06020 -0.00000 0.00002 0.00000 0.00002 2.06023 R15 3.05409 -0.00010 -0.00763 0.00028 -0.00735 3.04674 R16 2.07165 -0.00007 0.00013 -0.00020 -0.00007 2.07158 R17 2.05677 -0.00004 -0.00005 -0.00007 -0.00012 2.05665 R18 2.06267 -0.00001 0.00001 -0.00001 0.00000 2.06267 R19 2.51900 -0.00018 0.00031 -0.00030 0.00001 2.51902 R20 2.83891 -0.00020 -0.00025 -0.00036 -0.00061 2.83830 R21 2.04765 -0.00014 0.00009 -0.00028 -0.00019 2.04747 R22 2.04917 -0.00013 0.00010 -0.00028 -0.00018 2.04898 R23 2.06563 -0.00006 0.00007 -0.00013 -0.00006 2.06557 R24 2.05932 -0.00007 0.00012 -0.00017 -0.00006 2.05926 R25 2.06605 -0.00003 -0.00001 -0.00003 -0.00004 2.06602 R26 1.92897 0.00002 -0.00014 0.00008 -0.00007 1.92890 R27 1.92956 -0.00004 -0.00003 -0.00006 -0.00009 1.92947 R28 2.01762 0.00021 0.00081 0.00023 0.00105 2.01867 R29 1.93406 0.00010 0.00028 0.00011 0.00040 1.93446 A1 1.91309 -0.00008 0.00048 -0.00073 -0.00025 1.91284 A2 1.90573 0.00005 -0.00095 0.00034 -0.00061 1.90513 A3 1.96914 0.00006 0.00015 0.00052 0.00067 1.96981 A4 1.80110 0.00008 0.00004 -0.00042 -0.00039 1.80071 A5 1.90665 0.00008 -0.00015 0.00072 0.00057 1.90722 A6 1.96048 -0.00019 0.00044 -0.00054 -0.00010 1.96038 A7 1.86263 -0.00006 -0.00031 -0.00059 -0.00090 1.86173 A8 1.82603 0.00008 0.00013 -0.00027 -0.00015 1.82588 A9 1.95435 -0.00000 0.00026 -0.00012 0.00015 1.95449 A10 1.90178 0.00001 0.00089 0.00075 0.00165 1.90343 A11 1.96683 0.00009 -0.00164 0.00090 -0.00074 1.96609 A12 1.94499 -0.00012 0.00077 -0.00072 0.00005 1.94505 A13 1.76583 -0.00001 0.00002 -0.00130 -0.00129 1.76454 A14 1.78770 -0.00017 -0.00055 -0.00157 -0.00214 1.78557 A15 2.10338 0.00046 -0.00149 0.00026 -0.00123 2.10215 A16 2.04216 -0.00037 0.00162 -0.00067 0.00095 2.04311 A17 2.13754 -0.00009 -0.00011 0.00036 0.00025 2.13779 A18 1.88483 -0.00010 0.00032 -0.00098 -0.00068 1.88414 A19 1.92230 0.00004 -0.00061 0.00034 -0.00028 1.92203 A20 1.93673 -0.00009 0.00033 -0.00037 -0.00005 1.93669 A21 1.89361 0.00001 0.00048 -0.00017 0.00031 1.89392 A22 1.90556 0.00003 -0.00025 0.00027 0.00002 1.90558 A23 1.89801 -0.00003 0.00029 -0.00030 -0.00002 1.89800 A24 1.90715 0.00004 -0.00022 0.00023 0.00001 1.90716 A25 2.27031 0.00067 0.00495 -0.00043 0.00452 2.27483 A26 1.89793 0.00008 -0.00027 0.00040 0.00013 1.89806 A27 1.92155 -0.00004 -0.00032 0.00003 -0.00029 1.92126 A28 1.92859 -0.00012 0.00008 -0.00065 -0.00056 1.92803 A29 1.90045 0.00002 0.00028 0.00027 0.00055 1.90101 A30 1.87005 0.00000 -0.00029 -0.00003 -0.00032 1.86973 A31 1.94382 0.00006 0.00050 0.00000 0.00050 1.94432 A32 2.05658 0.00016 -0.00067 0.00063 -0.00004 2.05654 A33 2.04839 -0.00013 0.00095 -0.00060 0.00035 2.04874 A34 2.17820 -0.00003 -0.00029 -0.00003 -0.00031 2.17789 A35 2.11755 -0.00003 0.00027 -0.00018 0.00009 2.11764 A36 2.12630 0.00003 -0.00032 0.00021 -0.00011 2.12619 A37 2.03933 -0.00001 0.00005 -0.00003 0.00001 2.03934 A38 1.93265 -0.00004 0.00024 -0.00022 0.00002 1.93267 A39 1.92972 -0.00002 -0.00026 0.00001 -0.00025 1.92947 A40 1.93905 -0.00004 0.00031 -0.00030 0.00001 1.93906 A41 1.89222 0.00005 -0.00034 0.00036 0.00003 1.89225 A42 1.87872 0.00002 0.00016 -0.00008 0.00008 1.87880 A43 1.88978 0.00004 -0.00013 0.00026 0.00012 1.88990 A44 1.90896 0.00002 0.00034 0.00022 0.00051 1.90946 A45 1.94293 -0.00011 0.00092 -0.00120 -0.00028 1.94265 A46 1.92937 -0.00004 -0.00113 -0.00065 -0.00171 1.92766 A47 1.92285 0.00019 0.00147 0.00102 0.00245 1.92530 A48 1.91223 0.00013 0.00067 0.00082 0.00147 1.91370 A49 1.84675 -0.00019 -0.00232 -0.00018 -0.00248 1.84427 A50 3.09790 0.00034 -0.00970 0.00551 -0.00419 3.09372 A51 3.15570 -0.00008 0.00161 0.00141 0.00299 3.15869 D1 1.33004 -0.00011 0.00112 -0.00454 -0.00342 1.32662 D2 -0.69854 -0.00018 0.00198 -0.00440 -0.00242 -0.70096 D3 -2.78733 -0.00004 0.00153 -0.00389 -0.00236 -2.78969 D4 -1.67323 0.00007 -0.00380 0.00302 -0.00078 -1.67401 D5 0.36058 0.00004 -0.00364 0.00212 -0.00153 0.35905 D6 2.41189 0.00009 -0.00359 0.00247 -0.00113 2.41076 D7 0.06031 0.00003 -0.00409 0.00214 -0.00195 0.05836 D8 -3.07607 0.00001 -0.00319 0.00142 -0.00177 -3.07784 D9 -2.07217 0.00003 -0.00470 0.00221 -0.00249 -2.07467 D10 1.07463 0.00002 -0.00380 0.00149 -0.00231 1.07232 D11 2.22352 -0.00001 -0.00490 0.00259 -0.00231 2.22121 D12 -0.91286 -0.00002 -0.00400 0.00187 -0.00213 -0.91499 D13 -2.57775 -0.00012 -0.00387 -0.00380 -0.00767 -2.58541 D14 -0.56348 -0.00010 -0.00294 -0.00333 -0.00627 -0.56975 D15 1.54559 -0.00019 -0.00178 -0.00444 -0.00622 1.53937 D16 -0.21097 -0.00005 -0.01012 -0.00306 -0.01318 -0.22414 D17 2.94583 0.00002 -0.01116 0.00017 -0.01100 2.93483 D18 -2.17370 -0.00013 -0.01053 -0.00280 -0.01332 -2.18703 D19 0.98309 -0.00005 -0.01157 0.00043 -0.01114 0.97195 D20 1.94115 -0.00004 -0.01105 -0.00305 -0.01409 1.92706 D21 -1.18524 0.00003 -0.01209 0.00018 -0.01191 -1.19715 D22 0.12987 0.00003 0.00425 0.00076 0.00500 0.13488 D23 2.11663 0.00001 0.00434 0.00027 0.00462 2.12125 D24 -1.98539 0.00004 0.00343 0.00146 0.00489 -1.98050 D25 -2.97941 -0.00003 0.00292 -0.00485 -0.00193 -2.98134 D26 1.19164 -0.00004 0.00343 -0.00517 -0.00174 1.18989 D27 -0.90378 -0.00004 0.00320 -0.00512 -0.00192 -0.90570 D28 1.20358 -0.00001 0.00430 -0.00464 -0.00033 1.20325 D29 -0.90855 -0.00003 0.00481 -0.00496 -0.00015 -0.90870 D30 -3.00397 -0.00002 0.00458 -0.00491 -0.00033 -3.00430 D31 -0.94077 -0.00000 0.00376 -0.00574 -0.00199 -0.94276 D32 -3.05291 -0.00002 0.00426 -0.00606 -0.00180 -3.05471 D33 1.13486 -0.00001 0.00404 -0.00601 -0.00198 1.13288 D34 0.78471 0.00006 0.00069 0.00445 0.00512 0.78984 D35 0.04627 0.00012 0.00542 0.00317 0.00858 0.05485 D36 -3.11138 0.00004 0.00653 -0.00025 0.00629 -3.10509 D37 1.28601 -0.00009 -0.00258 -0.00414 -0.00671 1.27930 D38 -2.91639 -0.00004 -0.00259 -0.00354 -0.00613 -2.92252 D39 -0.76192 -0.00007 -0.00212 -0.00396 -0.00608 -0.76800 D40 -1.84006 -0.00002 -0.00363 -0.00084 -0.00447 -1.84453 D41 0.24072 0.00003 -0.00364 -0.00025 -0.00389 0.23683 D42 2.39520 -0.00000 -0.00317 -0.00067 -0.00384 2.39136 D43 -2.15861 0.00004 0.01408 0.00089 0.01506 -2.14355 D44 1.98571 0.00009 0.00832 0.00234 0.01064 1.99635 D45 -0.06824 -0.00014 0.01077 -0.00088 0.00981 -0.05844 D46 -3.14070 -0.00001 0.00114 -0.00052 0.00061 -3.14009 D47 -0.00296 -0.00001 0.00121 -0.00065 0.00056 -0.00240 D48 -0.00474 -0.00000 0.00016 0.00025 0.00042 -0.00432 D49 3.13300 -0.00000 0.00024 0.00013 0.00037 3.13337 D50 1.04408 -0.00003 -0.00390 -0.00110 -0.00500 1.03908 D51 -3.14148 -0.00001 -0.00433 -0.00079 -0.00512 3.13659 D52 -1.04271 0.00000 -0.00447 -0.00066 -0.00513 -1.04784 D53 -2.09190 -0.00004 -0.00293 -0.00188 -0.00481 -2.09671 D54 0.00573 -0.00002 -0.00336 -0.00157 -0.00493 0.00080 D55 2.10449 -0.00001 -0.00350 -0.00143 -0.00493 2.09956 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.063251 0.001800 NO RMS Displacement 0.012270 0.001200 NO Predicted change in Energy=-8.675506D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:46:31 2024, MaxMem= 262144000 cpu: 120.2 elap: 120.7 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263979 -0.396620 -0.592971 2 6 0 0.602809 0.526172 0.397973 3 1 0 -0.965408 -0.881842 -1.526019 4 8 0 -0.845094 -1.196645 0.520547 5 8 0 0.578167 -0.905898 0.554231 6 6 0 1.900993 0.866111 -0.366039 7 8 0 -0.508652 0.814266 -0.428656 8 6 0 0.503935 1.244978 1.731103 9 1 0 0.361837 2.314359 1.571158 10 1 0 1.405713 1.087928 2.327733 11 1 0 -0.358075 0.854014 2.272100 12 8 0 2.777023 0.023752 -0.505083 13 6 0 2.034211 2.254573 -0.892957 14 1 0 2.225221 2.933237 -0.053520 15 1 0 2.868445 2.311431 -1.589584 16 1 0 1.102009 2.576360 -1.360785 17 6 0 -2.740608 -0.162223 -0.505627 18 6 0 -3.502653 -0.615613 -1.500931 19 1 0 -4.577091 -0.476058 -1.496433 20 1 0 -3.080125 -1.136629 -2.352792 21 6 0 -3.253006 0.575286 0.698293 22 1 0 -2.805031 1.570272 0.762202 23 1 0 -4.335618 0.687867 0.645788 24 1 0 -3.007988 0.041632 1.620498 25 7 0 2.789511 -2.547041 0.250924 26 1 0 3.572221 -2.767711 0.867818 27 1 0 2.813553 -3.164647 -0.561784 28 1 0 2.815754 -1.525103 -0.059041 29 1 0 1.900722 -2.663244 0.745344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306168 0.000000 3 H 1.093236 2.853691 0.000000 4 O 1.433675 2.253784 2.074129 0.000000 5 O 2.229111 1.440780 2.590491 1.453045 0.000000 6 C 3.415118 1.544200 3.552063 3.547110 2.395158 7 O 1.436580 1.414800 2.071138 2.248986 2.259692 8 C 3.349878 1.517792 4.158266 3.040863 2.452918 9 H 3.830945 2.152219 4.644329 3.858447 3.383932 10 H 4.226304 2.164301 4.934938 3.681212 2.793830 11 H 3.254748 2.131462 4.219925 2.740498 2.631524 12 O 4.063759 2.407310 3.983492 3.957400 2.611775 13 C 4.242272 2.588973 4.385839 4.711612 3.768686 14 H 4.853192 2.937691 5.186829 5.178060 4.221506 15 H 5.040209 3.502947 4.989936 5.527171 4.493609 16 H 3.876345 2.746944 4.032454 4.643941 4.008469 17 C 1.497666 3.531121 2.170342 2.390823 3.562389 18 C 2.425698 4.665225 2.551297 3.389188 4.578324 19 H 3.435006 5.605765 3.634527 4.302936 5.564770 20 H 2.634952 4.888314 2.284841 3.640748 4.678367 21 C 2.562849 3.867804 3.507691 2.994891 4.110054 22 H 2.842534 3.582761 3.825315 3.399350 4.197701 23 H 3.485054 4.947283 4.305699 3.968731 5.166599 24 H 2.851856 3.842812 3.863355 2.724213 3.859436 25 N 4.665538 3.774642 4.475471 3.886724 2.770449 26 H 5.580753 4.459577 5.465989 4.701225 3.539639 27 H 4.928409 4.408023 4.519015 4.293038 3.368143 28 H 4.266471 3.051838 4.106459 3.720970 2.401315 29 H 4.116309 3.460869 4.067823 3.121050 2.207700 6 7 8 9 10 6 C 0.000000 7 O 2.411016 0.000000 8 C 2.548198 2.423923 0.000000 9 H 2.866907 2.647129 1.090573 0.000000 10 H 2.747892 3.367100 1.092627 1.779386 0.000000 11 H 3.473228 2.705243 1.090226 1.772625 1.780100 12 O 1.223247 3.380298 3.414506 3.923109 3.322320 13 C 1.491045 2.959090 3.201049 2.978636 3.482659 14 H 2.115609 3.479199 2.999653 2.548487 3.122039 15 H 2.126494 3.872214 4.213691 4.034028 4.356824 16 H 2.133740 2.562825 3.419070 3.035258 3.989089 17 C 4.756197 2.437433 4.184523 4.480141 5.175208 18 C 5.716893 3.486885 5.473627 5.740797 6.453896 19 H 6.711541 4.399691 6.260653 6.448997 7.270780 20 H 5.724482 3.757760 5.932599 6.257301 6.854102 21 C 5.270776 2.976341 3.953453 4.105284 4.962009 22 H 4.890340 2.695003 3.463212 3.352182 4.518174 23 H 6.320670 3.976943 4.990947 5.056468 5.995987 24 H 5.359495 3.323053 3.714011 4.064904 4.590825 25 N 3.580463 4.757950 4.668425 5.591943 4.409199 26 H 4.185698 5.582556 5.124579 6.052164 4.657366 27 H 4.137402 5.185221 5.480552 6.370232 5.330640 28 H 2.578554 4.081781 4.027713 4.839496 3.809572 29 H 3.700205 4.390493 4.265786 5.275099 4.101254 11 12 13 14 15 11 H 0.000000 12 O 4.269768 0.000000 13 C 4.207396 2.383018 0.000000 14 H 4.050320 2.995580 1.096232 0.000000 15 H 5.238998 2.533372 1.088333 1.777603 0.000000 16 H 4.277403 3.170758 1.091517 1.760087 1.800787 17 C 3.798022 5.520764 5.365615 5.869048 6.225384 18 C 5.126787 6.390214 6.266136 6.891870 7.011871 19 H 5.811285 7.437445 7.178429 7.744465 7.950772 20 H 5.723797 6.250336 6.307757 7.070867 6.917882 21 C 3.306839 6.173618 5.771199 6.011333 6.761711 22 H 2.963176 5.929339 5.160046 5.275083 6.186157 23 H 4.300389 7.235690 6.737731 6.969600 7.715657 24 H 2.847208 6.163179 6.052961 6.208880 7.070296 25 N 5.055653 2.679679 4.993439 5.517659 5.196003 26 H 5.525950 3.210835 5.539778 5.929931 5.686107 27 H 5.851475 3.189112 5.484979 6.147248 5.571967 28 H 4.600827 1.612267 3.948692 4.497283 4.130899 29 H 4.450197 3.090537 5.185245 5.662516 5.579943 16 17 18 19 20 16 H 0.000000 17 C 4.795502 0.000000 18 C 5.604574 1.333006 0.000000 19 H 6.448863 2.110180 1.083473 0.000000 20 H 5.679843 2.115835 1.084276 1.846784 0.000000 21 C 5.216345 1.501964 2.513395 2.770442 3.502808 22 H 4.558974 2.147809 3.222816 3.525493 4.135962 23 H 6.095944 2.143004 2.645996 2.449927 3.727805 24 H 5.674943 2.152547 3.228001 3.527797 4.144941 25 N 5.629787 6.069756 6.811075 7.849144 6.574286 26 H 6.295055 6.966113 7.765072 8.789349 7.568783 27 H 6.043753 6.313985 6.875612 7.919830 6.485061 28 H 4.631788 5.738470 6.544348 7.603996 6.338265 29 H 5.703260 5.418669 6.199597 7.195235 6.061174 21 22 23 24 25 21 C 0.000000 22 H 1.093052 0.000000 23 H 1.089715 1.770562 0.000000 24 H 1.093290 1.764824 1.769259 0.000000 25 N 6.816236 6.965097 7.835050 6.495226 0.000000 26 H 7.601848 7.713533 8.632741 7.194310 1.020729 27 H 7.237267 7.465982 8.210404 6.995208 1.021034 28 H 6.466455 6.469081 7.519052 6.260311 1.068234 29 H 6.086970 6.329854 7.080380 5.672538 1.023670 26 27 28 29 26 H 0.000000 27 H 1.666402 0.000000 28 H 1.724930 1.714894 0.000000 29 H 1.679233 1.671301 1.667239 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.85D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292867 0.426166 -0.511792 2 6 0 -0.597048 -0.544356 0.385266 3 1 0 1.031874 0.892721 -1.465403 4 8 0 0.788708 1.223681 0.567660 5 8 0 -0.624719 0.889252 0.526162 6 6 0 -1.839908 -0.931890 -0.445199 7 8 0 0.566804 -0.805908 -0.375456 8 6 0 -0.550430 -1.246647 1.730000 9 1 0 -0.367191 -2.312620 1.590444 10 1 0 -1.488273 -1.111818 2.274156 11 1 0 0.267945 -0.823838 2.313169 12 8 0 -2.732116 -0.118525 -0.642012 13 6 0 -1.901366 -2.328914 -0.962655 14 1 0 -2.117890 -3.004919 -0.127275 15 1 0 -2.693560 -2.418458 -1.703518 16 1 0 -0.935288 -2.626188 -1.374641 17 6 0 2.768830 0.238573 -0.340476 18 6 0 3.570748 0.705615 -1.297400 19 1 0 4.647033 0.599521 -1.232064 20 1 0 3.180453 1.204895 -2.177198 21 6 0 3.235880 -0.470846 0.898267 22 1 0 2.815547 -1.478580 0.948820 23 1 0 4.322662 -0.550285 0.906831 24 1 0 2.923959 0.063961 1.799361 25 7 0 -2.864772 2.457928 0.082536 26 1 0 -3.686846 2.660238 0.652758 27 1 0 -2.862492 3.066496 -0.737311 28 1 0 -2.842660 1.432679 -0.216629 29 1 0 -2.008722 2.606497 0.623838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1543878 0.5089322 0.4367281 Leave Link 202 at Fri Aug 2 19:46:32 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.4577170411 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0451032794 Hartrees. Nuclear repulsion after empirical dispersion term = 906.4126137617 Hartrees. Leave Link 301 at Fri Aug 2 19:46:33 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:46:45 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:46:46 2024, MaxMem= 262144000 cpu: 1.5 elap: 1.5 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003037 0.000182 -0.001193 Ang= 0.37 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140094828717 Leave Link 401 at Fri Aug 2 19:47:05 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043037955608 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043037955608 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 GapD= 0.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.02D-04 MaxDP=3.75D-02 OVMax= 4.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 E= -670.043379640180 Delta-E= -0.000341684572 Rises=F Damp=F DIIS: error= 8.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043379640180 IErMin= 2 ErrMin= 8.83D-05 ErrMax= 8.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-06 BMatP= 2.31D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-01 0.104D+01 Coeff: -0.446D-01 0.104D+01 Gap= 0.185 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=4.30D-03 DE=-3.42D-04 OVMax= 7.31D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.66D-05 CP: 1.01D+00 1.05D+00 E= -670.043378266622 Delta-E= 0.000001373558 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043379640180 IErMin= 2 ErrMin= 8.83D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 4.22D-06 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01 Coeff-Com: -0.406D-01 0.657D+00 0.384D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: -0.188D-01 0.614D+00 0.405D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=9.97D-04 DE= 1.37D-06 OVMax= 5.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.01D+00 1.05D+00 6.43D-01 E= -670.043384265112 Delta-E= -0.000005998490 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043384265112 IErMin= 4 ErrMin= 3.57D-05 ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 4.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.171D+00 0.240D+00 0.601D+00 Coeff: -0.128D-01 0.171D+00 0.240D+00 0.601D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=6.99D-04 DE=-6.00D-06 OVMax= 1.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.06D-06 CP: 1.01D+00 1.05D+00 6.60D-01 6.27D-01 E= -670.043384721882 Delta-E= -0.000000456770 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043384721882 IErMin= 5 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.306D-01 0.107D+00 0.380D+00 0.486D+00 Coeff: -0.332D-02 0.306D-01 0.107D+00 0.380D+00 0.486D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=2.77D-04 DE=-4.57D-07 OVMax= 4.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.01D+00 1.05D+00 6.69D-01 6.59D-01 6.90D-01 E= -670.043384784996 Delta-E= -0.000000063113 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043384784996 IErMin= 6 ErrMin= 2.93D-06 ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-04-0.101D-01 0.225D-01 0.118D+00 0.255D+00 0.615D+00 Coeff: 0.822D-04-0.101D-01 0.225D-01 0.118D+00 0.255D+00 0.615D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=5.36D-05 DE=-6.31D-08 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.60D-07 CP: 1.01D+00 1.05D+00 6.79D-01 6.85D-01 7.35D-01 CP: 6.10D-01 E= -670.043384789228 Delta-E= -0.000000004232 Rises=F Damp=F DIIS: error= 8.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043384789228 IErMin= 7 ErrMin= 8.66D-07 ErrMax= 8.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D-03-0.911D-02 0.294D-02 0.324D-01 0.970D-01 0.338D+00 Coeff-Com: 0.538D+00 Coeff: 0.354D-03-0.911D-02 0.294D-02 0.324D-01 0.970D-01 0.338D+00 Coeff: 0.538D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.97D-05 DE=-4.23D-09 OVMax= 6.27D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.01D+00 1.05D+00 6.80D-01 6.86D-01 7.29D-01 CP: 6.32D-01 6.60D-01 E= -670.043384789756 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043384789756 IErMin= 8 ErrMin= 2.70D-07 ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.307D-02-0.579D-03 0.375D-02 0.178D-01 0.892D-01 Coeff-Com: 0.223D+00 0.670D+00 Coeff: 0.149D-03-0.307D-02-0.579D-03 0.375D-02 0.178D-01 0.892D-01 Coeff: 0.223D+00 0.670D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.60D-08 MaxDP=3.67D-06 DE=-5.28D-10 OVMax= 2.94D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.30D-08 CP: 1.01D+00 1.05D+00 6.80D-01 6.84D-01 7.32D-01 CP: 6.42D-01 6.59D-01 9.19D-01 E= -670.043384789786 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043384789786 IErMin= 9 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04-0.415D-03-0.684D-03-0.230D-02-0.367D-02 0.238D-02 Coeff-Com: 0.492D-01 0.388D+00 0.567D+00 Coeff: 0.331D-04-0.415D-03-0.684D-03-0.230D-02-0.367D-02 0.238D-02 Coeff: 0.492D-01 0.388D+00 0.567D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=6.67D-07 DE=-3.02D-11 OVMax= 1.67D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-08 CP: 1.01D+00 1.05D+00 6.80D-01 6.84D-01 7.32D-01 CP: 6.42D-01 6.67D-01 9.75D-01 8.87D-01 E= -670.043384789780 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -670.043384789786 IErMin=10 ErrMin= 5.57D-08 ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-13 BMatP= 8.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-05 0.192D-03-0.288D-03-0.176D-02-0.432D-02-0.107D-01 Coeff-Com: -0.146D-02 0.134D+00 0.316D+00 0.569D+00 Coeff: -0.142D-05 0.192D-03-0.288D-03-0.176D-02-0.432D-02-0.107D-01 Coeff: -0.146D-02 0.134D+00 0.316D+00 0.569D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.09D-09 MaxDP=1.01D-06 DE= 5.68D-12 OVMax= 4.89D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 4.35D-09 CP: 1.01D+00 1.05D+00 6.80D-01 6.85D-01 7.33D-01 CP: 6.40D-01 6.75D-01 9.91D-01 8.60D-01 7.05D-01 E= -670.043384789784 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -670.043384789786 IErMin=11 ErrMin= 1.26D-08 ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-14 BMatP= 9.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.145D-03-0.116D-03-0.866D-03-0.223D-02-0.639D-02 Coeff-Com: -0.422D-02 0.514D-01 0.145D+00 0.328D+00 0.490D+00 Coeff: -0.332D-05 0.145D-03-0.116D-03-0.866D-03-0.223D-02-0.639D-02 Coeff: -0.422D-02 0.514D-01 0.145D+00 0.328D+00 0.490D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=2.15D-07 DE=-3.18D-12 OVMax= 7.65D-08 SCF Done: E(RB3LYP) = -670.043384790 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0039 KE= 6.674641236688D+02 PE=-3.365710162691D+03 EE= 1.121790040470D+03 Leave Link 502 at Fri Aug 2 19:52:26 2024, MaxMem= 262144000 cpu: 319.5 elap: 320.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 19:52:30 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 19:52:30 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 19:53:51 2024, MaxMem= 262144000 cpu: 80.7 elap: 81.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.96147040D+00 1.87490178D+00 4.59241644D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080949 0.000126939 0.000365450 2 6 -0.000011566 0.000463860 -0.000021250 3 1 0.000073081 -0.000061113 -0.000056201 4 8 0.000360592 0.000164151 -0.000016771 5 8 -0.000349804 -0.000445543 -0.000042546 6 6 0.000033683 -0.000122681 -0.000274121 7 8 -0.000242736 -0.000024839 0.000049207 8 6 0.000014571 -0.000003595 0.000008113 9 1 -0.000013341 -0.000008825 0.000031383 10 1 -0.000037249 -0.000038711 -0.000054427 11 1 -0.000018752 0.000042828 -0.000055203 12 8 0.000156767 0.000151237 0.000108928 13 6 0.000036386 -0.000146444 0.000206247 14 1 -0.000072471 0.000009504 -0.000059595 15 1 -0.000002203 0.000014023 0.000016249 16 1 -0.000014079 -0.000053023 -0.000006673 17 6 -0.000054467 0.000003346 -0.000322200 18 6 0.000052397 -0.000021474 0.000091250 19 1 0.000069211 -0.000010476 0.000019469 20 1 -0.000050817 0.000038077 0.000039000 21 6 -0.000063226 0.000081768 0.000024762 22 1 0.000022705 -0.000055237 0.000005858 23 1 0.000055158 -0.000006699 0.000004273 24 1 0.000013901 -0.000010772 -0.000008380 25 7 -0.000063324 -0.000270572 -0.000142431 26 1 0.000084946 0.000052412 -0.000024074 27 1 0.000071090 0.000018799 0.000067514 28 1 -0.000113016 0.000075247 0.000019120 29 1 -0.000018385 0.000037812 0.000027047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463860 RMS 0.000129274 Leave Link 716 at Fri Aug 2 19:53:52 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000411232 RMS 0.000091067 Search for a local minimum. Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91067D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -9.64D-06 DEPred=-8.68D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 2.0182D+00 1.4251D-01 Trust test= 1.11D+00 RLast= 4.75D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00159 0.00229 0.00290 0.00396 0.00632 Eigenvalues --- 0.00765 0.01015 0.01387 0.01737 0.02020 Eigenvalues --- 0.02245 0.02542 0.03010 0.03118 0.03159 Eigenvalues --- 0.05606 0.05635 0.05863 0.06222 0.07291 Eigenvalues --- 0.07316 0.07351 0.07518 0.07868 0.08044 Eigenvalues --- 0.08744 0.09981 0.10081 0.10500 0.11259 Eigenvalues --- 0.14601 0.15815 0.15988 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16035 Eigenvalues --- 0.16074 0.16239 0.16313 0.16452 0.16477 Eigenvalues --- 0.16867 0.19918 0.20618 0.21535 0.24721 Eigenvalues --- 0.25039 0.25295 0.28388 0.28645 0.30978 Eigenvalues --- 0.32753 0.33711 0.34229 0.34730 0.34915 Eigenvalues --- 0.34935 0.35008 0.35111 0.35123 0.35196 Eigenvalues --- 0.35339 0.35403 0.35641 0.35911 0.36512 Eigenvalues --- 0.37088 0.38164 0.41565 0.42245 0.43592 Eigenvalues --- 0.43962 0.44153 0.44470 0.61380 0.70249 Eigenvalues --- 0.99376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.11665514D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -9.64D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3232791096D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 4.65D-05 Info= 0 Equed=N FErr= 2.37D-14 BErr= 4.84D-17 RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.38878 -0.14593 -0.24286 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00742940 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ITry= 1 IFail=0 DXMaxC= 3.83D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 0.00010 -0.00014 0.00034 0.00020 2.06612 R2 2.70925 -0.00007 -0.00002 -0.00031 -0.00034 2.70892 R3 2.71474 -0.00018 0.00071 -0.00076 -0.00005 2.71469 R4 2.83018 -0.00005 -0.00022 -0.00005 -0.00027 2.82991 R5 2.72268 0.00027 0.00032 0.00100 0.00131 2.72399 R6 2.91812 0.00006 -0.00028 0.00013 -0.00015 2.91796 R7 2.67358 -0.00002 -0.00071 0.00014 -0.00057 2.67302 R8 2.86821 -0.00006 0.00014 -0.00030 -0.00015 2.86806 R9 2.74586 -0.00038 0.00057 -0.00112 -0.00055 2.74531 R10 2.31160 0.00003 0.00009 -0.00011 -0.00002 2.31158 R11 2.81767 -0.00022 -0.00018 -0.00049 -0.00067 2.81700 R12 2.06088 -0.00001 -0.00003 -0.00002 -0.00005 2.06084 R13 2.06477 -0.00006 -0.00002 -0.00014 -0.00016 2.06460 R14 2.06023 -0.00003 0.00002 -0.00006 -0.00004 2.06019 R15 3.04674 0.00007 -0.00496 0.00156 -0.00340 3.04334 R16 2.07158 -0.00005 -0.00002 -0.00014 -0.00016 2.07142 R17 2.05665 -0.00001 -0.00005 -0.00001 -0.00005 2.05660 R18 2.06267 -0.00000 -0.00000 0.00003 0.00003 2.06270 R19 2.51902 -0.00015 0.00007 -0.00026 -0.00019 2.51883 R20 2.83830 0.00001 -0.00026 0.00015 -0.00011 2.83819 R21 2.04747 -0.00007 -0.00006 -0.00013 -0.00019 2.04727 R22 2.04898 -0.00007 -0.00005 -0.00014 -0.00019 2.04879 R23 2.06557 -0.00004 -0.00001 -0.00011 -0.00012 2.06545 R24 2.05926 -0.00006 -0.00000 -0.00013 -0.00014 2.05913 R25 2.06602 0.00000 -0.00001 0.00002 0.00001 2.06603 R26 1.92890 0.00004 -0.00006 0.00010 0.00004 1.92894 R27 1.92947 -0.00006 -0.00007 -0.00010 -0.00018 1.92930 R28 2.01867 0.00013 0.00069 0.00008 0.00077 2.01944 R29 1.93446 0.00002 0.00025 -0.00007 0.00018 1.93464 A1 1.91284 -0.00007 -0.00013 -0.00061 -0.00074 1.91210 A2 1.90513 0.00004 -0.00036 0.00035 -0.00001 1.90511 A3 1.96981 0.00002 0.00032 0.00003 0.00035 1.97016 A4 1.80071 0.00009 -0.00022 0.00008 -0.00014 1.80057 A5 1.90722 0.00007 0.00033 0.00063 0.00095 1.90817 A6 1.96038 -0.00014 0.00001 -0.00048 -0.00047 1.95991 A7 1.86173 0.00002 -0.00057 -0.00035 -0.00092 1.86081 A8 1.82588 0.00001 0.00000 0.00018 0.00019 1.82607 A9 1.95449 -0.00001 0.00001 -0.00023 -0.00023 1.95426 A10 1.90343 0.00006 0.00124 0.00054 0.00177 1.90521 A11 1.96609 -0.00001 -0.00073 0.00057 -0.00016 1.96592 A12 1.94505 -0.00006 0.00012 -0.00070 -0.00059 1.94446 A13 1.76454 0.00006 -0.00054 -0.00041 -0.00095 1.76359 A14 1.78557 -0.00008 -0.00078 0.00004 -0.00075 1.78482 A15 2.10215 0.00041 -0.00100 0.00043 -0.00057 2.10158 A16 2.04311 -0.00035 0.00087 -0.00084 0.00003 2.04315 A17 2.13779 -0.00006 0.00014 0.00038 0.00052 2.13830 A18 1.88414 -0.00010 -0.00017 -0.00064 -0.00082 1.88332 A19 1.92203 0.00006 -0.00020 0.00056 0.00036 1.92239 A20 1.93669 -0.00006 0.00004 -0.00032 -0.00028 1.93641 A21 1.89392 -0.00003 0.00015 -0.00045 -0.00030 1.89361 A22 1.90558 0.00002 -0.00001 0.00027 0.00026 1.90584 A23 1.89800 -0.00003 0.00003 -0.00033 -0.00029 1.89770 A24 1.90716 0.00005 -0.00001 0.00027 0.00025 1.90741 A25 2.27483 0.00028 0.00293 -0.00235 0.00058 2.27542 A26 1.89806 0.00008 -0.00010 0.00047 0.00037 1.89844 A27 1.92126 0.00003 -0.00010 0.00038 0.00027 1.92153 A28 1.92803 -0.00010 -0.00017 -0.00059 -0.00075 1.92728 A29 1.90101 -0.00001 0.00026 0.00007 0.00034 1.90134 A30 1.86973 -0.00001 -0.00019 -0.00013 -0.00032 1.86941 A31 1.94432 0.00002 0.00030 -0.00019 0.00010 1.94443 A32 2.05654 0.00013 -0.00013 0.00058 0.00045 2.05699 A33 2.04874 -0.00015 0.00030 -0.00072 -0.00041 2.04833 A34 2.17789 0.00002 -0.00017 0.00014 -0.00003 2.17786 A35 2.11764 -0.00004 0.00007 -0.00026 -0.00019 2.11745 A36 2.12619 0.00005 -0.00007 0.00030 0.00023 2.12642 A37 2.03934 -0.00001 0.00001 -0.00004 -0.00003 2.03931 A38 1.93267 -0.00002 0.00007 -0.00015 -0.00008 1.93259 A39 1.92947 0.00002 -0.00014 0.00022 0.00008 1.92956 A40 1.93906 -0.00003 0.00007 -0.00031 -0.00024 1.93882 A41 1.89225 0.00002 -0.00005 0.00031 0.00027 1.89251 A42 1.87880 0.00000 0.00001 -0.00019 -0.00018 1.87862 A43 1.88990 0.00001 0.00004 0.00011 0.00015 1.89006 A44 1.90946 0.00000 0.00026 -0.00028 -0.00002 1.90944 A45 1.94265 -0.00013 -0.00006 -0.00136 -0.00142 1.94124 A46 1.92766 0.00004 -0.00098 0.00012 -0.00087 1.92679 A47 1.92530 0.00007 0.00148 0.00015 0.00163 1.92694 A48 1.91370 0.00004 0.00084 0.00043 0.00127 1.91497 A49 1.84427 -0.00003 -0.00156 0.00099 -0.00057 1.84370 A50 3.09372 0.00026 -0.00194 0.00671 0.00477 3.09848 A51 3.15869 -0.00009 0.00102 -0.00196 -0.00094 3.15775 D1 1.32662 -0.00005 -0.00156 -0.00253 -0.00409 1.32253 D2 -0.70096 -0.00011 -0.00098 -0.00271 -0.00368 -0.70464 D3 -2.78969 -0.00002 -0.00103 -0.00248 -0.00351 -2.79320 D4 -1.67401 0.00002 0.00016 0.00438 0.00453 -1.66948 D5 0.35905 -0.00000 -0.00026 0.00387 0.00361 0.36266 D6 2.41076 0.00006 0.00001 0.00442 0.00443 2.41519 D7 0.05836 0.00002 -0.00160 0.00286 0.00126 0.05962 D8 -3.07784 0.00001 -0.00141 0.00170 0.00028 -3.07755 D9 -2.07467 0.00005 -0.00189 0.00318 0.00129 -2.07338 D10 1.07232 0.00004 -0.00170 0.00201 0.00031 1.07262 D11 2.22121 -0.00002 -0.00183 0.00298 0.00115 2.22236 D12 -0.91499 -0.00003 -0.00164 0.00181 0.00017 -0.91482 D13 -2.58541 -0.00008 -0.00322 0.00158 -0.00165 -2.58706 D14 -0.56975 -0.00000 -0.00207 0.00211 0.00004 -0.56971 D15 1.53937 -0.00008 -0.00192 0.00125 -0.00067 1.53870 D16 -0.22414 -0.00003 -0.00663 -0.00241 -0.00904 -0.23319 D17 2.93483 0.00002 -0.00750 -0.00046 -0.00796 2.92687 D18 -2.18703 -0.00007 -0.00693 -0.00270 -0.00963 -2.19665 D19 0.97195 -0.00003 -0.00780 -0.00075 -0.00855 0.96340 D20 1.92706 -0.00003 -0.00748 -0.00259 -0.01007 1.91699 D21 -1.19715 0.00001 -0.00836 -0.00064 -0.00899 -1.20615 D22 0.13488 -0.00003 0.00154 -0.00381 -0.00227 0.13261 D23 2.12125 0.00003 0.00143 -0.00388 -0.00245 2.11880 D24 -1.98050 0.00002 0.00147 -0.00326 -0.00179 -1.98229 D25 -2.98134 0.00001 -0.00058 -0.00384 -0.00442 -2.98576 D26 1.18989 -0.00001 -0.00047 -0.00434 -0.00480 1.18509 D27 -0.90570 -0.00000 -0.00057 -0.00418 -0.00475 -0.91045 D28 1.20325 0.00000 0.00068 -0.00362 -0.00294 1.20031 D29 -0.90870 -0.00002 0.00079 -0.00412 -0.00333 -0.91203 D30 -3.00430 -0.00002 0.00069 -0.00396 -0.00327 -3.00757 D31 -0.94276 -0.00002 -0.00050 -0.00421 -0.00471 -0.94747 D32 -3.05471 -0.00005 -0.00038 -0.00471 -0.00510 -3.05981 D33 1.13288 -0.00004 -0.00048 -0.00456 -0.00504 1.12784 D34 0.78984 -0.00001 0.00182 0.00005 0.00186 0.79170 D35 0.05485 0.00011 0.00442 0.00199 0.00641 0.06126 D36 -3.10509 0.00005 0.00535 -0.00008 0.00527 -3.09982 D37 1.27930 -0.00008 -0.00240 -0.00276 -0.00516 1.27413 D38 -2.92252 -0.00003 -0.00220 -0.00216 -0.00436 -2.92689 D39 -0.76800 -0.00005 -0.00201 -0.00255 -0.00456 -0.77256 D40 -1.84453 -0.00004 -0.00328 -0.00077 -0.00405 -1.84858 D41 0.23683 0.00002 -0.00308 -0.00017 -0.00325 0.23358 D42 2.39136 -0.00001 -0.00289 -0.00055 -0.00345 2.38791 D43 -2.14355 -0.00006 0.01011 -0.00381 0.00630 -2.13725 D44 1.99635 0.00010 0.00781 0.00021 0.00802 2.00437 D45 -0.05844 -0.00005 0.00730 -0.00270 0.00460 -0.05383 D46 -3.14009 -0.00002 0.00048 -0.00100 -0.00052 -3.14061 D47 -0.00240 -0.00002 0.00044 -0.00105 -0.00061 -0.00300 D48 -0.00432 -0.00000 0.00028 0.00026 0.00054 -0.00379 D49 3.13337 -0.00000 0.00024 0.00021 0.00045 3.13382 D50 1.03908 -0.00002 -0.00311 0.00016 -0.00295 1.03613 D51 3.13659 0.00000 -0.00321 0.00060 -0.00261 3.13397 D52 -1.04784 0.00001 -0.00322 0.00069 -0.00252 -1.05036 D53 -2.09671 -0.00004 -0.00291 -0.00110 -0.00401 -2.10071 D54 0.00080 -0.00001 -0.00301 -0.00066 -0.00367 -0.00287 D55 2.09956 -0.00001 -0.00301 -0.00057 -0.00358 2.09598 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.038315 0.001800 NO RMS Displacement 0.007435 0.001200 NO Predicted change in Energy=-4.523094D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 19:55:52 2024, MaxMem= 262144000 cpu: 119.4 elap: 119.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266357 -0.393019 -0.592704 2 6 0 0.601935 0.525096 0.397539 3 1 0 -0.966657 -0.875953 -1.526702 4 8 0 -0.847603 -1.195979 0.518519 5 8 0 0.576027 -0.908157 0.549086 6 6 0 1.899717 0.864884 -0.367061 7 8 0 -0.511360 0.817516 -0.424576 8 6 0 0.506917 1.239156 1.733404 9 1 0 0.370119 2.309876 1.578041 10 1 0 1.407900 1.074811 2.329111 11 1 0 -0.357171 0.850439 2.272658 12 8 0 2.777693 0.023761 -0.501150 13 6 0 2.030272 2.251283 -0.899054 14 1 0 2.214146 2.934513 -0.061839 15 1 0 2.867403 2.308567 -1.592119 16 1 0 1.098774 2.566910 -1.372484 17 6 0 -2.742846 -0.158349 -0.506187 18 6 0 -3.504677 -0.609923 -1.502347 19 1 0 -4.578986 -0.470176 -1.497646 20 1 0 -3.082286 -1.129434 -2.355065 21 6 0 -3.255509 0.576548 0.699142 22 1 0 -2.804763 1.569933 0.767242 23 1 0 -4.337650 0.692186 0.645092 24 1 0 -3.013407 0.039103 1.619920 25 7 0 2.796482 -2.545836 0.254385 26 1 0 3.575251 -2.758599 0.879028 27 1 0 2.833829 -3.164275 -0.557069 28 1 0 2.817121 -1.523240 -0.055242 29 1 0 1.904485 -2.668680 0.741570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305218 0.000000 3 H 1.093343 2.850635 0.000000 4 O 1.433497 2.253419 2.073528 0.000000 5 O 2.227876 1.441476 2.586466 1.452755 0.000000 6 C 3.414273 1.544120 3.548434 3.546713 2.394818 7 O 1.436553 1.414500 2.071187 2.248699 2.260172 8 C 3.349518 1.517710 4.156128 3.039827 2.453230 9 H 3.833514 2.152386 4.644988 3.859592 3.384802 10 H 4.224118 2.163963 4.930648 3.677230 2.791534 11 H 3.253168 2.131151 4.217468 2.739590 2.633290 12 O 4.066501 2.406845 3.985147 3.958568 2.611283 13 C 4.237210 2.588633 4.376657 4.709064 3.767492 14 H 4.844398 2.935224 5.175228 5.174175 4.221703 15 H 5.038390 3.503120 4.984522 5.526111 4.492491 16 H 3.868214 2.747514 4.017847 4.639354 4.005220 17 C 1.497523 3.531484 2.170543 2.391369 3.562406 18 C 2.425815 4.664986 2.552041 3.389308 4.577059 19 H 3.434878 5.605733 3.635165 4.302899 5.563731 20 H 2.635493 4.887513 2.286116 3.640841 4.676144 21 C 2.562353 3.869559 3.507562 2.995412 4.111878 22 H 2.840657 3.582451 3.824026 3.397441 4.197412 23 H 3.484631 4.948606 4.305734 3.970090 5.168611 24 H 2.852125 3.847220 3.863644 2.725659 3.863680 25 N 4.675343 3.777189 4.485754 3.895027 2.774754 26 H 5.585976 4.455906 5.473648 4.704613 3.539540 27 H 4.949005 4.416343 4.540957 4.310918 3.378064 28 H 4.270955 3.050859 4.111100 3.723775 2.401258 29 H 4.124700 3.466295 4.074602 3.129310 2.213886 6 7 8 9 10 6 C 0.000000 7 O 2.412229 0.000000 8 C 2.547925 2.423128 0.000000 9 H 2.865501 2.648513 1.090548 0.000000 10 H 2.748690 3.366386 1.092541 1.779461 0.000000 11 H 3.473020 2.701839 1.090204 1.772400 1.780170 12 O 1.223238 3.384344 3.409815 3.917368 3.315331 13 C 1.490692 2.956469 3.205440 2.982539 3.491773 14 H 2.115511 3.470106 3.001960 2.545548 3.134512 15 H 2.126359 3.873297 4.215998 4.035635 4.362149 16 H 2.132904 2.559578 3.429251 3.050017 4.002964 17 C 4.756023 2.436904 4.186854 4.486279 5.175740 18 C 5.715891 3.486993 5.475588 5.747004 6.453821 19 H 6.710753 4.399456 6.263219 6.456174 7.271441 20 H 5.722747 3.758598 5.933648 6.262370 6.852881 21 C 5.272219 2.975090 3.957853 4.113645 4.965123 22 H 4.890386 2.691888 3.465560 3.359283 4.520078 23 H 6.321315 3.974971 4.995341 5.064623 5.999472 24 H 5.363655 3.323572 3.720979 4.075096 4.596041 25 N 3.580977 4.766020 4.664308 5.587239 4.397924 26 H 4.182079 5.584656 5.111426 6.037461 4.636290 27 H 4.140386 5.202164 5.481878 6.371412 5.322890 28 H 2.577208 4.085870 4.020836 4.831999 3.797488 29 H 3.703398 4.398837 4.267096 5.276361 4.096414 11 12 13 14 15 11 H 0.000000 12 O 4.266706 0.000000 13 C 4.209751 2.383028 0.000000 14 H 4.050298 2.997175 1.096148 0.000000 15 H 5.240279 2.533495 1.088306 1.777726 0.000000 16 H 4.284053 3.169480 1.091534 1.759823 1.800842 17 C 3.798826 5.523544 5.361280 5.859608 6.224132 18 C 5.127388 6.393131 6.259882 6.880627 7.009212 19 H 5.812309 7.440276 7.172653 7.733052 7.948526 20 H 5.723807 6.253497 6.299799 7.058806 6.913808 21 C 3.309280 6.176229 5.770481 6.004683 6.763123 22 H 2.962204 5.929864 5.159297 5.266773 6.187539 23 H 4.303280 7.238009 6.735399 6.960877 7.715607 24 H 2.853054 6.167334 6.056209 6.207980 7.074715 25 N 5.055060 2.678435 4.992980 5.520266 5.194212 26 H 5.516457 3.206636 5.536014 5.928690 5.681882 27 H 5.857283 3.189021 5.485520 6.150161 5.569960 28 H 4.596694 1.610466 3.946920 4.498354 4.128833 29 H 4.454605 3.091291 5.187822 5.668962 5.580887 16 17 18 19 20 16 H 0.000000 17 C 4.789107 0.000000 18 C 5.594720 1.332906 0.000000 19 H 6.440226 2.109891 1.083370 0.000000 20 H 5.666541 2.115792 1.084175 1.846591 0.000000 21 C 5.216604 1.501904 2.513235 2.770036 3.502650 22 H 4.561797 2.147654 3.223769 3.526986 4.136714 23 H 6.094252 2.142955 2.645907 2.449624 3.727624 24 H 5.679289 2.152330 3.226629 3.525568 4.143758 25 N 5.627530 6.079697 6.821911 7.859740 6.585996 26 H 6.289936 6.971260 7.772589 8.796423 7.578677 27 H 6.043327 6.335415 6.898908 7.943090 6.509515 28 H 4.627869 5.742779 6.549305 7.608671 6.344074 29 H 5.703490 5.427369 6.207470 7.202979 6.068469 21 22 23 24 25 21 C 0.000000 22 H 1.092989 0.000000 23 H 1.089643 1.770622 0.000000 24 H 1.093295 1.764662 1.769301 0.000000 25 N 6.824492 6.969686 7.844315 6.503952 0.000000 26 H 7.603608 7.710594 8.635777 7.196281 1.020749 27 H 7.256160 7.480658 8.230892 7.013635 1.020940 28 H 6.469547 6.469140 7.522588 6.264354 1.068643 29 H 6.095805 6.335891 7.090061 5.682362 1.023767 26 27 28 29 26 H 0.000000 27 H 1.666330 0.000000 28 H 1.724452 1.716131 0.000000 29 H 1.678821 1.672052 1.667287 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.94D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294044 0.424054 -0.512057 2 6 0 -0.595915 -0.543028 0.386184 3 1 0 1.031503 0.885032 -1.468075 4 8 0 0.788045 1.226556 0.562592 5 8 0 -0.624990 0.892083 0.518326 6 6 0 -1.837249 -0.935233 -0.444221 7 8 0 0.570471 -0.808652 -0.368665 8 6 0 -0.552592 -1.236734 1.735384 9 1 0 -0.372690 -2.304193 1.603243 10 1 0 -1.490306 -1.094904 2.277806 11 1 0 0.266959 -0.812841 2.316068 12 8 0 -2.733165 -0.125439 -0.638845 13 6 0 -1.892864 -2.331761 -0.962658 14 1 0 -2.100987 -3.010161 -0.127194 15 1 0 -2.687665 -2.425465 -1.700169 16 1 0 -0.926627 -2.622234 -1.379139 17 6 0 2.770222 0.239585 -0.340462 18 6 0 3.571486 0.703648 -1.299243 19 1 0 4.647818 0.599678 -1.232988 20 1 0 3.180784 1.198130 -2.181442 21 6 0 3.238288 -0.462731 0.901867 22 1 0 2.816879 -1.469587 0.959142 23 1 0 4.324937 -0.543085 0.909556 24 1 0 2.927819 0.077894 1.799992 25 7 0 -2.877426 2.451395 0.077489 26 1 0 -3.696369 2.646029 0.654879 27 1 0 -2.889401 3.058030 -0.743590 28 1 0 -2.847573 1.424874 -0.218082 29 1 0 -2.018496 2.609854 0.611557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1557509 0.5082130 0.4364749 Leave Link 202 at Fri Aug 2 19:55:53 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3930292686 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450920268 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3479372419 Hartrees. Leave Link 301 at Fri Aug 2 19:55:54 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 19:56:06 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 19:56:07 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001554 0.000199 -0.000875 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140145216958 Leave Link 401 at Fri Aug 2 19:56:26 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043262211120 DIIS: error= 5.48D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043262211120 IErMin= 1 ErrMin= 5.48D-04 ErrMax= 5.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 8.18D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=1.19D-02 OVMax= 2.59D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 1.00D+00 E= -670.043388150620 Delta-E= -0.000125939500 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043388150620 IErMin= 2 ErrMin= 5.02D-05 ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 8.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.104D+01 Coeff: -0.395D-01 0.104D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=1.80D-03 DE=-1.26D-04 OVMax= 4.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 1.06D+00 E= -670.043387828355 Delta-E= 0.000000322265 Rises=F Damp=F DIIS: error= 5.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043388150620 IErMin= 2 ErrMin= 5.02D-05 ErrMax= 5.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.618D+00 0.421D+00 Coeff: -0.390D-01 0.618D+00 0.421D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.58D-03 DE= 3.22D-07 OVMax= 3.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.07D-06 CP: 1.00D+00 1.05D+00 5.68D-01 E= -670.043390168970 Delta-E= -0.000002340615 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043390168970 IErMin= 4 ErrMin= 8.70D-06 ErrMax= 8.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.141D+00 0.169D+00 0.700D+00 Coeff: -0.102D-01 0.141D+00 0.169D+00 0.700D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.69D-04 DE=-2.34D-06 OVMax= 6.29D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 1.05D+00 5.82D-01 7.66D-01 E= -670.043390217395 Delta-E= -0.000000048425 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043390217395 IErMin= 5 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 7.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.326D-01 0.631D-01 0.398D+00 0.510D+00 Coeff: -0.281D-02 0.326D-01 0.631D-01 0.398D+00 0.510D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=1.23D-04 DE=-4.84D-08 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.09D-07 CP: 1.00D+00 1.05D+00 5.83D-01 7.83D-01 7.22D-01 E= -670.043390229135 Delta-E= -0.000000011740 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043390229135 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.275D-02 0.116D-01 0.130D+00 0.288D+00 0.573D+00 Coeff: -0.172D-03-0.275D-02 0.116D-01 0.130D+00 0.288D+00 0.573D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=3.00D-05 DE=-1.17D-08 OVMax= 9.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 1.05D+00 5.87D-01 8.09D-01 7.30D-01 CP: 8.17D-01 E= -670.043390230198 Delta-E= -0.000000001063 Rises=F Damp=F DIIS: error= 8.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043390230198 IErMin= 7 ErrMin= 8.07D-07 ErrMax= 8.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-03-0.687D-02-0.674D-03 0.352D-01 0.125D+00 0.380D+00 Coeff-Com: 0.467D+00 Coeff: 0.278D-03-0.687D-02-0.674D-03 0.352D-01 0.125D+00 0.380D+00 Coeff: 0.467D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.26D-05 DE=-1.06D-09 OVMax= 3.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.76D-08 CP: 1.00D+00 1.05D+00 5.87D-01 8.11D-01 7.47D-01 CP: 7.86D-01 6.04D-01 E= -670.043390230486 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043390230486 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.342D-02-0.147D-02 0.490D-02 0.364D-01 0.143D+00 Coeff-Com: 0.241D+00 0.580D+00 Coeff: 0.169D-03-0.342D-02-0.147D-02 0.490D-02 0.364D-01 0.143D+00 Coeff: 0.241D+00 0.580D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=1.89D-06 DE=-2.89D-10 OVMax= 9.97D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.05D+00 5.87D-01 8.11D-01 7.48D-01 CP: 7.93D-01 6.18D-01 8.22D-01 E= -670.043390230506 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043390230506 IErMin= 9 ErrMin= 4.13D-08 ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04-0.450D-03-0.516D-03-0.333D-02-0.339D-02 0.529D-02 Coeff-Com: 0.377D-01 0.280D+00 0.685D+00 Coeff: 0.331D-04-0.450D-03-0.516D-03-0.333D-02-0.339D-02 0.529D-02 Coeff: 0.377D-01 0.280D+00 0.685D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=6.21D-07 DE=-1.98D-11 OVMax= 4.52D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 1.05D+00 5.87D-01 8.11D-01 7.50D-01 CP: 7.96D-01 6.18D-01 8.61D-01 9.08D-01 E= -670.043390230510 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043390230510 IErMin=10 ErrMin= 1.22D-08 ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-05 0.176D-03-0.784D-04-0.191D-02-0.510D-02-0.122D-01 Coeff-Com: -0.661D-02 0.603D-01 0.289D+00 0.676D+00 Coeff: -0.336D-05 0.176D-03-0.784D-04-0.191D-02-0.510D-02-0.122D-01 Coeff: -0.661D-02 0.603D-01 0.289D+00 0.676D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.01D-09 MaxDP=5.52D-07 DE=-3.64D-12 OVMax= 1.30D-07 SCF Done: E(RB3LYP) = -670.043390231 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0039 KE= 6.674662542619D+02 PE=-3.365586497896D+03 EE= 1.121728916161D+03 Leave Link 502 at Fri Aug 2 20:01:17 2024, MaxMem= 262144000 cpu: 290.1 elap: 291.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:01:21 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:01:22 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:02:43 2024, MaxMem= 262144000 cpu: 80.8 elap: 81.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.97677267D+00 1.86791135D+00 4.05618806D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038919 0.000065209 0.000144398 2 6 0.000109733 0.000263517 -0.000018573 3 1 0.000003240 -0.000026179 -0.000026388 4 8 0.000264013 0.000079439 -0.000066635 5 8 -0.000301001 -0.000203366 0.000045753 6 6 -0.000099068 -0.000103963 -0.000086425 7 8 -0.000171445 -0.000094417 -0.000002684 8 6 0.000050628 -0.000014383 0.000035571 9 1 -0.000011636 0.000011072 0.000012326 10 1 -0.000003961 -0.000001835 -0.000014921 11 1 -0.000012001 0.000013026 -0.000030544 12 8 0.000229683 0.000136449 0.000006837 13 6 0.000067901 -0.000081220 0.000089338 14 1 -0.000066411 0.000034523 -0.000024625 15 1 0.000013509 0.000024018 0.000012809 16 1 -0.000009668 -0.000025494 -0.000009635 17 6 -0.000036976 -0.000046881 -0.000176387 18 6 0.000045199 -0.000010638 0.000050767 19 1 -0.000001911 0.000004084 0.000009810 20 1 -0.000009950 0.000001606 -0.000004170 21 6 -0.000031569 0.000074730 0.000043993 22 1 0.000008306 -0.000014063 0.000005493 23 1 0.000012157 -0.000000920 0.000015411 24 1 0.000003197 -0.000012877 0.000009158 25 7 -0.000192967 -0.000006807 0.000119715 26 1 0.000080379 0.000014338 -0.000035136 27 1 0.000008370 0.000027816 0.000008842 28 1 -0.000019799 -0.000056072 -0.000048085 29 1 0.000033131 -0.000050713 -0.000066013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301001 RMS 0.000084328 Leave Link 716 at Fri Aug 2 20:02:44 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000248671 RMS 0.000047916 Search for a local minimum. Step number 15 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47916D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -5.44D-06 DEPred=-4.52D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.0182D+00 1.0422D-01 Trust test= 1.20D+00 RLast= 3.47D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00162 0.00233 0.00287 0.00381 0.00628 Eigenvalues --- 0.00708 0.00955 0.01379 0.01646 0.01981 Eigenvalues --- 0.02246 0.02574 0.03027 0.03118 0.03156 Eigenvalues --- 0.05589 0.05636 0.05865 0.06227 0.07312 Eigenvalues --- 0.07335 0.07388 0.07549 0.07888 0.07956 Eigenvalues --- 0.08742 0.10008 0.10082 0.10633 0.11373 Eigenvalues --- 0.14716 0.15777 0.15968 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16018 0.16028 Eigenvalues --- 0.16052 0.16236 0.16338 0.16474 0.16527 Eigenvalues --- 0.16849 0.20263 0.21462 0.21581 0.24317 Eigenvalues --- 0.25036 0.25278 0.28440 0.28677 0.30935 Eigenvalues --- 0.32661 0.33700 0.34157 0.34722 0.34899 Eigenvalues --- 0.34937 0.34972 0.35105 0.35114 0.35196 Eigenvalues --- 0.35312 0.35366 0.35483 0.35834 0.36425 Eigenvalues --- 0.36549 0.37904 0.41044 0.42110 0.43647 Eigenvalues --- 0.44044 0.44131 0.44888 0.61325 0.71864 Eigenvalues --- 0.99206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.24097656D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -5.44D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1771880344D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 3.66D-05 Info= 0 Equed=N FErr= 1.10D-14 BErr= 8.53D-17 RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30144 -0.13341 -0.16804 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00382277 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 0.00004 0.00003 0.00009 0.00012 2.06624 R2 2.70892 -0.00005 -0.00010 -0.00013 -0.00023 2.70869 R3 2.71469 -0.00006 0.00016 -0.00020 -0.00004 2.71465 R4 2.82991 0.00001 -0.00015 0.00013 -0.00003 2.82988 R5 2.72399 0.00014 0.00047 0.00012 0.00059 2.72458 R6 2.91796 0.00003 -0.00015 0.00004 -0.00011 2.91786 R7 2.67302 0.00008 -0.00035 0.00030 -0.00005 2.67297 R8 2.86806 0.00000 -0.00003 0.00005 0.00002 2.86808 R9 2.74531 -0.00025 -0.00006 -0.00064 -0.00070 2.74461 R10 2.31158 0.00006 0.00002 0.00003 0.00005 2.31163 R11 2.81700 -0.00007 -0.00029 -0.00011 -0.00040 2.81660 R12 2.06084 0.00001 -0.00003 0.00001 -0.00001 2.06082 R13 2.06460 -0.00001 -0.00007 -0.00002 -0.00009 2.06452 R14 2.06019 -0.00001 -0.00001 -0.00002 -0.00003 2.06016 R15 3.04334 0.00006 -0.00226 0.00102 -0.00124 3.04210 R16 2.07142 -0.00001 -0.00006 -0.00004 -0.00010 2.07132 R17 2.05660 0.00000 -0.00003 0.00001 -0.00002 2.05658 R18 2.06270 0.00000 0.00001 0.00005 0.00006 2.06276 R19 2.51883 -0.00006 -0.00005 -0.00008 -0.00014 2.51869 R20 2.83819 0.00008 -0.00014 0.00024 0.00010 2.83829 R21 2.04727 0.00000 -0.00009 0.00003 -0.00006 2.04721 R22 2.04879 -0.00000 -0.00009 0.00002 -0.00007 2.04872 R23 2.06545 -0.00001 -0.00005 -0.00002 -0.00007 2.06538 R24 2.05913 -0.00001 -0.00005 -0.00002 -0.00007 2.05906 R25 2.06603 0.00001 -0.00000 0.00003 0.00003 2.06606 R26 1.92894 0.00004 -0.00000 0.00007 0.00007 1.92900 R27 1.92930 -0.00002 -0.00007 -0.00001 -0.00008 1.92922 R28 2.01944 0.00002 0.00041 -0.00002 0.00039 2.01983 R29 1.93464 -0.00005 0.00012 -0.00017 -0.00004 1.93459 A1 1.91210 -0.00002 -0.00026 -0.00004 -0.00030 1.91180 A2 1.90511 0.00002 -0.00011 0.00008 -0.00003 1.90509 A3 1.97016 -0.00000 0.00022 -0.00016 0.00006 1.97022 A4 1.80057 0.00001 -0.00011 0.00008 -0.00003 1.80055 A5 1.90817 0.00002 0.00038 -0.00001 0.00038 1.90855 A6 1.95991 -0.00003 -0.00016 0.00006 -0.00010 1.95981 A7 1.86081 0.00005 -0.00043 0.00018 -0.00025 1.86055 A8 1.82607 -0.00005 0.00003 -0.00029 -0.00026 1.82581 A9 1.95426 0.00000 -0.00004 -0.00020 -0.00024 1.95402 A10 1.90521 0.00009 0.00081 0.00047 0.00128 1.90649 A11 1.96592 -0.00008 -0.00017 -0.00014 -0.00031 1.96561 A12 1.94446 -0.00000 -0.00017 0.00000 -0.00017 1.94429 A13 1.76359 0.00008 -0.00050 0.00025 -0.00026 1.76333 A14 1.78482 0.00001 -0.00058 0.00015 -0.00044 1.78438 A15 2.10158 0.00012 -0.00038 0.00035 -0.00003 2.10155 A16 2.04315 -0.00012 0.00017 -0.00039 -0.00022 2.04292 A17 2.13830 -0.00000 0.00020 0.00005 0.00024 2.13855 A18 1.88332 -0.00002 -0.00036 0.00008 -0.00028 1.88304 A19 1.92239 0.00002 0.00006 0.00014 0.00020 1.92259 A20 1.93641 -0.00001 -0.00009 0.00001 -0.00008 1.93632 A21 1.89361 -0.00003 -0.00004 -0.00022 -0.00025 1.89336 A22 1.90584 -0.00000 0.00008 0.00008 0.00017 1.90601 A23 1.89770 -0.00001 -0.00009 -0.00015 -0.00024 1.89747 A24 1.90741 0.00002 0.00008 0.00013 0.00020 1.90761 A25 2.27542 -0.00017 0.00094 -0.00175 -0.00082 2.27460 A26 1.89844 0.00006 0.00013 0.00026 0.00040 1.89883 A27 1.92153 0.00004 0.00003 0.00032 0.00035 1.92188 A28 1.92728 -0.00006 -0.00032 -0.00030 -0.00062 1.92666 A29 1.90134 -0.00001 0.00019 0.00010 0.00029 1.90163 A30 1.86941 -0.00003 -0.00015 -0.00026 -0.00041 1.86899 A31 1.94443 0.00000 0.00012 -0.00012 -0.00000 1.94443 A32 2.05699 0.00005 0.00013 0.00019 0.00032 2.05731 A33 2.04833 -0.00008 -0.00007 -0.00028 -0.00035 2.04798 A34 2.17786 0.00002 -0.00006 0.00009 0.00003 2.17788 A35 2.11745 -0.00002 -0.00004 -0.00009 -0.00013 2.11732 A36 2.12642 0.00002 0.00005 0.00009 0.00015 2.12656 A37 2.03931 -0.00000 -0.00001 -0.00001 -0.00001 2.03930 A38 1.93259 -0.00000 -0.00002 -0.00002 -0.00004 1.93255 A39 1.92956 0.00002 -0.00002 0.00014 0.00013 1.92968 A40 1.93882 -0.00002 -0.00007 -0.00014 -0.00021 1.93862 A41 1.89251 0.00000 0.00008 0.00007 0.00016 1.89267 A42 1.87862 0.00000 -0.00004 0.00000 -0.00004 1.87858 A43 1.89006 -0.00001 0.00007 -0.00006 0.00001 1.89006 A44 1.90944 -0.00001 0.00008 -0.00029 -0.00021 1.90923 A45 1.94124 -0.00006 -0.00047 -0.00033 -0.00081 1.94043 A46 1.92679 0.00005 -0.00055 0.00053 -0.00002 1.92676 A47 1.92694 -0.00005 0.00090 -0.00066 0.00024 1.92718 A48 1.91497 -0.00003 0.00063 -0.00022 0.00041 1.91538 A49 1.84370 0.00010 -0.00059 0.00101 0.00043 1.84413 A50 3.09848 0.00001 0.00073 0.00210 0.00283 3.10131 A51 3.15775 -0.00002 0.00022 -0.00190 -0.00168 3.15607 D1 1.32253 -0.00000 -0.00181 0.00060 -0.00120 1.32132 D2 -0.70464 -0.00002 -0.00152 0.00049 -0.00103 -0.70567 D3 -2.79320 -0.00001 -0.00145 0.00038 -0.00108 -2.79428 D4 -1.66948 -0.00001 0.00124 -0.00080 0.00043 -1.66904 D5 0.36266 -0.00002 0.00083 -0.00077 0.00006 0.36272 D6 2.41519 -0.00000 0.00115 -0.00070 0.00045 2.41564 D7 0.05962 0.00000 0.00005 0.00099 0.00104 0.06067 D8 -3.07755 -0.00000 -0.00021 0.00066 0.00045 -3.07711 D9 -2.07338 0.00002 -0.00003 0.00115 0.00112 -2.07226 D10 1.07262 0.00001 -0.00030 0.00082 0.00052 1.07314 D11 2.22236 0.00001 -0.00004 0.00102 0.00098 2.22334 D12 -0.91482 -0.00000 -0.00031 0.00069 0.00038 -0.91444 D13 -2.58706 -0.00006 -0.00179 -0.00072 -0.00250 -2.58956 D14 -0.56971 0.00004 -0.00104 -0.00024 -0.00128 -0.57099 D15 1.53870 0.00000 -0.00125 -0.00054 -0.00178 1.53692 D16 -0.23319 -0.00000 -0.00494 0.00070 -0.00424 -0.23743 D17 2.92687 0.00003 -0.00425 0.00052 -0.00373 2.92314 D18 -2.19665 -0.00001 -0.00514 0.00073 -0.00441 -2.20106 D19 0.96340 0.00002 -0.00445 0.00055 -0.00390 0.95950 D20 1.91699 -0.00002 -0.00540 0.00048 -0.00492 1.91206 D21 -1.20615 0.00001 -0.00471 0.00030 -0.00441 -1.21056 D22 0.13261 -0.00004 0.00016 0.00055 0.00071 0.13332 D23 2.11880 0.00003 0.00004 0.00081 0.00085 2.11964 D24 -1.98229 -0.00000 0.00028 0.00097 0.00125 -1.98103 D25 -2.98576 0.00003 -0.00166 0.00019 -0.00146 -2.98722 D26 1.18509 0.00002 -0.00174 -0.00001 -0.00175 1.18334 D27 -0.91045 0.00001 -0.00175 -0.00003 -0.00178 -0.91223 D28 1.20031 0.00002 -0.00094 0.00021 -0.00073 1.19957 D29 -0.91203 0.00001 -0.00103 0.00001 -0.00102 -0.91305 D30 -3.00757 0.00001 -0.00104 -0.00002 -0.00106 -3.00863 D31 -0.94747 -0.00004 -0.00175 -0.00030 -0.00206 -0.94953 D32 -3.05981 -0.00005 -0.00184 -0.00050 -0.00234 -3.06215 D33 1.12784 -0.00005 -0.00185 -0.00053 -0.00238 1.12546 D34 0.79170 -0.00002 0.00142 -0.00010 0.00132 0.79302 D35 0.06126 0.00011 0.00338 0.00105 0.00442 0.06569 D36 -3.09982 0.00007 0.00264 0.00123 0.00388 -3.09594 D37 1.27413 -0.00008 -0.00268 -0.00280 -0.00549 1.26865 D38 -2.92689 -0.00003 -0.00235 -0.00234 -0.00468 -2.93157 D39 -0.77256 -0.00004 -0.00240 -0.00247 -0.00487 -0.77743 D40 -1.84858 -0.00004 -0.00197 -0.00299 -0.00496 -1.85354 D41 0.23358 -0.00000 -0.00163 -0.00252 -0.00416 0.22942 D42 2.38791 -0.00001 -0.00168 -0.00266 -0.00434 2.38357 D43 -2.13725 -0.00007 0.00443 -0.00384 0.00058 -2.13667 D44 2.00437 0.00003 0.00421 -0.00162 0.00259 2.00696 D45 -0.05383 0.00003 0.00304 -0.00200 0.00104 -0.05279 D46 -3.14061 -0.00000 -0.00005 -0.00021 -0.00027 -3.14087 D47 -0.00300 -0.00001 -0.00009 -0.00031 -0.00040 -0.00341 D48 -0.00379 0.00000 0.00023 0.00015 0.00038 -0.00341 D49 3.13382 0.00000 0.00020 0.00005 0.00024 3.13406 D50 1.03613 -0.00001 -0.00173 0.00017 -0.00156 1.03457 D51 3.13397 0.00001 -0.00165 0.00034 -0.00131 3.13266 D52 -1.05036 0.00000 -0.00162 0.00027 -0.00136 -1.05172 D53 -2.10071 -0.00002 -0.00202 -0.00019 -0.00221 -2.10292 D54 -0.00287 -0.00000 -0.00193 -0.00002 -0.00195 -0.00482 D55 2.09598 -0.00000 -0.00191 -0.00009 -0.00200 2.09398 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018651 0.001800 NO RMS Displacement 0.003824 0.001200 NO Predicted change in Energy=-1.605644D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:04:44 2024, MaxMem= 262144000 cpu: 119.9 elap: 120.3 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267376 -0.392107 -0.593156 2 6 0 0.601691 0.524484 0.396397 3 1 0 -0.968084 -0.874816 -1.527475 4 8 0 -0.848202 -1.195714 0.517285 5 8 0 0.575372 -0.909287 0.545914 6 6 0 1.900183 0.864705 -0.366688 7 8 0 -0.511922 0.818089 -0.424820 8 6 0 0.506759 1.236329 1.733463 9 1 0 0.371727 2.307556 1.580112 10 1 0 1.406910 1.069256 2.329586 11 1 0 -0.358574 0.848063 2.271016 12 8 0 2.779796 0.024713 -0.497329 13 6 0 2.029315 2.250187 -0.900815 14 1 0 2.205170 2.936221 -0.064237 15 1 0 2.870262 2.309115 -1.589089 16 1 0 1.099365 2.561070 -1.380456 17 6 0 -2.743721 -0.156812 -0.506113 18 6 0 -3.506487 -0.608523 -1.501397 19 1 0 -4.580701 -0.468341 -1.495743 20 1 0 -3.085125 -1.128432 -2.354333 21 6 0 -3.255172 0.578398 0.699606 22 1 0 -2.802592 1.570873 0.768258 23 1 0 -4.337083 0.695901 0.645755 24 1 0 -3.013869 0.039941 1.620024 25 7 0 2.799098 -2.545341 0.255357 26 1 0 3.575541 -2.755663 0.883769 27 1 0 2.843698 -3.162286 -0.556812 28 1 0 2.817672 -1.521900 -0.052312 29 1 0 1.905147 -2.672715 0.737725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304943 0.000000 3 H 1.093406 2.850178 0.000000 4 O 1.433377 2.252972 2.073257 0.000000 5 O 2.227257 1.441787 2.585031 1.452385 0.000000 6 C 3.415303 1.544063 3.549692 3.546880 2.394789 7 O 1.436532 1.414473 2.071197 2.248566 2.260168 8 C 3.348510 1.517723 4.155215 3.038065 2.453294 9 H 3.833788 2.152535 4.645393 3.858850 3.385131 10 H 4.222536 2.163880 4.929192 3.674242 2.790623 11 H 3.250757 2.130964 4.215251 2.737211 2.633726 12 O 4.069708 2.406794 3.989606 3.959956 2.611551 13 C 4.236101 2.588227 4.375242 4.708009 3.766863 14 H 4.839018 2.932542 5.170552 5.170506 4.220955 15 H 5.040688 3.503352 4.987395 5.526990 4.492535 16 H 3.865561 2.748193 4.012639 4.637657 4.003604 17 C 1.497509 3.531355 2.170621 2.391579 3.562212 18 C 2.425975 4.665024 2.552466 3.389152 4.576408 19 H 3.434909 5.605629 3.635552 4.302662 5.563082 20 H 2.635930 4.887868 2.286892 3.640678 4.675327 21 C 2.562118 3.869139 3.507491 2.995700 4.112164 22 H 2.839652 3.580831 3.823245 3.396561 4.196579 23 H 3.484503 4.948035 4.305838 3.970768 5.169024 24 H 2.852204 3.847638 3.863776 2.726351 3.864893 25 N 4.678953 3.777872 4.490078 3.897807 2.775978 26 H 5.587624 4.454288 5.476880 4.705024 3.538964 27 H 4.957433 4.418991 4.550208 4.318706 3.381910 28 H 4.272769 3.049525 4.114215 3.724174 2.400224 29 H 4.127628 3.469522 4.076644 3.132261 2.216928 6 7 8 9 10 6 C 0.000000 7 O 2.413255 0.000000 8 C 2.547620 2.422978 0.000000 9 H 2.864965 2.649358 1.090540 0.000000 10 H 2.748646 3.366267 1.092496 1.779523 0.000000 11 H 3.472714 2.700360 1.090190 1.772233 1.780250 12 O 1.223264 3.386755 3.407513 3.914834 3.311696 13 C 1.490479 2.955565 3.207103 2.984273 3.495351 14 H 2.115578 3.463970 3.000993 2.541773 3.138975 15 H 2.126414 3.875287 4.216204 4.035655 4.362874 16 H 2.132297 2.558802 3.435493 3.059197 4.010549 17 C 4.756971 2.436794 4.185949 4.486809 5.174183 18 C 5.717521 3.487357 5.474847 5.748022 6.452352 19 H 6.712200 4.399630 6.262262 6.457014 7.269721 20 H 5.725087 3.759433 5.933279 6.263840 6.851810 21 C 5.272252 2.974426 3.956496 4.113353 4.963143 22 H 4.889056 2.690221 3.463431 3.358290 4.517663 23 H 6.321157 3.974031 4.993795 5.063927 5.997345 24 H 5.364249 3.323649 3.720086 4.075038 4.594155 25 N 3.580978 4.768454 4.662686 5.585491 4.393851 26 H 4.180614 5.584931 5.106407 6.032039 4.628537 27 H 4.140414 5.207782 5.482195 6.371519 5.319925 28 H 2.576141 4.086625 4.017105 4.828269 3.791804 29 H 3.705819 4.402209 4.269380 5.278644 4.096902 11 12 13 14 15 11 H 0.000000 12 O 4.265091 0.000000 13 C 4.210520 2.383015 0.000000 14 H 4.048035 2.999107 1.096098 0.000000 15 H 5.240274 2.533500 1.088295 1.777860 0.000000 16 H 4.288732 3.168102 1.091564 1.759539 1.800857 17 C 3.796201 5.526506 5.360159 5.852660 6.226591 18 C 5.124656 6.397382 6.259235 6.874130 7.013075 19 H 5.809281 7.444250 7.171935 7.725820 7.952347 20 H 5.721403 6.259034 6.299625 7.053592 6.918739 21 C 3.306407 6.177383 5.769058 5.996509 6.764204 22 H 2.958710 5.929197 5.156996 5.256891 6.187355 23 H 4.300368 7.239275 6.733403 6.951561 7.716399 24 H 2.850867 6.168466 6.055867 6.201898 7.076056 25 N 5.054598 2.678075 4.992634 5.522899 5.193534 26 H 5.512581 3.204860 5.534807 5.930782 5.680178 27 H 5.859527 3.188194 5.484198 6.151597 5.567992 28 H 4.593812 1.609809 3.945898 4.500016 4.128090 29 H 4.457722 3.092973 5.189913 5.673916 5.582485 16 17 18 19 20 16 H 0.000000 17 C 4.787553 0.000000 18 C 5.592389 1.332833 0.000000 19 H 6.438460 2.109719 1.083337 0.000000 20 H 5.663110 2.115778 1.084136 1.846523 0.000000 21 C 5.217244 1.501957 2.513236 2.769882 3.502674 22 H 4.563193 2.147646 3.224370 3.527855 4.137226 23 H 6.094206 2.143064 2.646067 2.449657 3.727749 24 H 5.681344 2.152243 3.225902 3.524388 4.143149 25 N 5.624981 6.083399 6.826262 7.863950 6.591069 26 H 6.286956 6.972723 7.775239 8.798762 7.582720 27 H 6.039693 6.344659 6.909327 7.953656 6.520627 28 H 4.624629 5.744431 6.552029 7.611137 6.348001 29 H 5.703375 5.430365 6.209697 7.205128 6.070291 21 22 23 24 25 21 C 0.000000 22 H 1.092954 0.000000 23 H 1.089605 1.770662 0.000000 24 H 1.093312 1.764623 1.769288 0.000000 25 N 6.827099 6.970310 7.847493 6.506657 0.000000 26 H 7.603191 7.707972 8.635946 7.195679 1.020784 27 H 7.264126 7.485934 8.239866 7.021679 1.020897 28 H 6.469626 6.467298 7.523062 6.264417 1.068848 29 H 6.099187 6.338121 7.093763 5.686271 1.023743 26 27 28 29 26 H 0.000000 27 H 1.666197 0.000000 28 H 1.724176 1.716410 0.000000 29 H 1.678817 1.672240 1.667703 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.59D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294848 0.423696 -0.512608 2 6 0 -0.595351 -0.542353 0.385535 3 1 0 1.032540 0.883422 -1.469364 4 8 0 0.787795 1.227448 0.560449 5 8 0 -0.624892 0.893362 0.514371 6 6 0 -1.837108 -0.936570 -0.443177 7 8 0 0.571602 -0.809037 -0.368012 8 6 0 -0.551944 -1.232590 1.736523 9 1 0 -0.373173 -2.300586 1.607280 10 1 0 -1.489098 -1.088139 2.279132 11 1 0 0.268611 -0.808059 2.315296 12 8 0 -2.735332 -0.128689 -0.635261 13 6 0 -1.890223 -2.332665 -0.962431 14 1 0 -2.089856 -3.012991 -0.126527 15 1 0 -2.688899 -2.429270 -1.695350 16 1 0 -0.925099 -2.618261 -1.384900 17 6 0 2.770977 0.239745 -0.340155 18 6 0 3.572918 0.703662 -1.298339 19 1 0 4.649179 0.600045 -1.230916 20 1 0 3.183010 1.197519 -2.181191 21 6 0 3.238150 -0.461490 0.903185 22 1 0 2.815517 -1.467720 0.961752 23 1 0 4.324673 -0.542979 0.911282 24 1 0 2.928004 0.080769 1.800457 25 7 0 -2.881763 2.449092 0.075859 26 1 0 -3.698710 2.641387 0.656911 27 1 0 -2.901199 3.053232 -0.746860 28 1 0 -2.849212 1.421578 -0.216702 29 1 0 -2.020930 2.613134 0.605111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1566724 0.5079366 0.4362998 Leave Link 202 at Fri Aug 2 20:04:45 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3825434015 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450926527 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3374507488 Hartrees. Leave Link 301 at Fri Aug 2 20:04:45 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:04:57 2024, MaxMem= 262144000 cpu: 11.9 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:04:59 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000506 0.000031 -0.000295 Ang= 0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Aug 2 20:05:05 2024, MaxMem= 262144000 cpu: 6.3 elap: 6.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043351473352 DIIS: error= 2.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043351473352 IErMin= 1 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 2.65D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.53D-02 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 E= -670.043391876169 Delta-E= -0.000040402817 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043391876169 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.106D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.64D-03 DE=-4.04D-05 OVMax= 2.34D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.07D+00 E= -670.043392006686 Delta-E= -0.000000130518 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.043392006686 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.624D+00 0.417D+00 Coeff: -0.412D-01 0.624D+00 0.417D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=6.48D-04 DE=-1.31D-07 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 1.06D+00 6.48D-01 E= -670.043392396065 Delta-E= -0.000000389378 Rises=F Damp=F DIIS: error= 8.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043392396065 IErMin= 4 ErrMin= 8.90D-06 ErrMax= 8.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.139D+00 0.207D+00 0.665D+00 Coeff: -0.103D-01 0.139D+00 0.207D+00 0.665D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.30D-04 DE=-3.89D-07 OVMax= 5.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.58D-07 CP: 1.00D+00 1.06D+00 6.70D-01 7.61D-01 E= -670.043392412898 Delta-E= -0.000000016833 Rises=F Damp=F DIIS: error= 4.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043392412898 IErMin= 5 ErrMin= 4.82D-06 ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.294D-01 0.921D-01 0.420D+00 0.461D+00 Coeff: -0.276D-02 0.294D-01 0.921D-01 0.420D+00 0.461D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=4.31D-05 DE=-1.68D-08 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.14D-07 CP: 1.00D+00 1.06D+00 6.75D-01 7.79D-01 6.85D-01 E= -670.043392418188 Delta-E= -0.000000005290 Rises=F Damp=F DIIS: error= 9.92D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043392418188 IErMin= 6 ErrMin= 9.92D-07 ErrMax= 9.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.883D-02 0.188D-01 0.135D+00 0.261D+00 0.593D+00 Coeff: 0.206D-03-0.883D-02 0.188D-01 0.135D+00 0.261D+00 0.593D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.53D-05 DE=-5.29D-09 OVMax= 5.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.06D+00 6.83D-01 8.09D-01 7.16D-01 CP: 6.78D-01 E= -670.043392418612 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 2.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043392418612 IErMin= 7 ErrMin= 2.84D-07 ErrMax= 2.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 5.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.834D-02 0.242D-02 0.386D-01 0.105D+00 0.330D+00 Coeff-Com: 0.532D+00 Coeff: 0.388D-03-0.834D-02 0.242D-02 0.386D-01 0.105D+00 0.330D+00 Coeff: 0.532D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.10D-05 DE=-4.24D-10 OVMax= 1.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.06D+00 6.84D-01 8.14D-01 7.05D-01 CP: 6.59D-01 6.40D-01 E= -670.043392418665 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043392418665 IErMin= 8 ErrMin= 5.61D-08 ErrMax= 5.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.268D-02-0.353D-03 0.452D-02 0.195D-01 0.850D-01 Coeff-Com: 0.216D+00 0.677D+00 Coeff: 0.143D-03-0.268D-02-0.353D-03 0.452D-02 0.195D-01 0.850D-01 Coeff: 0.216D+00 0.677D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.99D-06 DE=-5.25D-11 OVMax= 6.13D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 1.00D+00 1.06D+00 6.85D-01 8.14D-01 7.07D-01 CP: 6.82D-01 6.72D-01 9.33D-01 E= -670.043392418672 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043392418672 IErMin= 9 ErrMin= 3.76D-08 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-04-0.155D-03-0.518D-03-0.342D-02-0.579D-02-0.521D-02 Coeff-Com: 0.341D-01 0.382D+00 0.599D+00 Coeff: 0.185D-04-0.155D-03-0.518D-03-0.342D-02-0.579D-02-0.521D-02 Coeff: 0.341D-01 0.382D+00 0.599D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=2.52D-07 DE=-6.82D-12 OVMax= 3.35D-07 SCF Done: E(RB3LYP) = -670.043392419 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0039 KE= 6.674671830002D+02 PE=-3.365566923713D+03 EE= 1.121718897545D+03 Leave Link 502 at Fri Aug 2 20:09:28 2024, MaxMem= 262144000 cpu: 261.5 elap: 262.5 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:09:32 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:09:33 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:10:54 2024, MaxMem= 262144000 cpu: 80.7 elap: 81.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98122059D+00 1.86594236D+00 3.80753046D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005690 0.000036290 -0.000002068 2 6 0.000096981 0.000108423 0.000002300 3 1 -0.000021902 0.000001535 -0.000007071 4 8 0.000130592 -0.000009233 -0.000059209 5 8 -0.000155450 -0.000066423 0.000091583 6 6 -0.000155658 -0.000089400 -0.000061696 7 8 -0.000051277 -0.000059568 -0.000017053 8 6 0.000039155 -0.000012165 0.000033796 9 1 -0.000004965 0.000015205 0.000001042 10 1 0.000011058 0.000012350 0.000003576 11 1 0.000001720 -0.000001278 -0.000007617 12 8 0.000178713 0.000114263 0.000000949 13 6 0.000093808 -0.000017070 0.000033067 14 1 -0.000061937 0.000042286 -0.000009003 15 1 0.000012773 0.000013582 0.000013058 16 1 -0.000014049 -0.000013138 -0.000016431 17 6 -0.000001068 -0.000037501 -0.000043040 18 6 0.000022393 -0.000002676 0.000010918 19 1 -0.000026237 0.000004790 0.000003894 20 1 0.000009408 -0.000012846 -0.000018789 21 6 -0.000006409 0.000040225 0.000030136 22 1 -0.000000893 0.000005743 0.000004274 23 1 -0.000009189 0.000001795 0.000012221 24 1 -0.000003242 -0.000007574 0.000012521 25 7 -0.000152091 0.000097172 0.000159096 26 1 0.000039561 -0.000004286 -0.000025086 27 1 -0.000017529 0.000015098 -0.000022009 28 1 0.000006258 -0.000116566 -0.000057726 29 1 0.000045165 -0.000059033 -0.000065632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178713 RMS 0.000057219 Leave Link 716 at Fri Aug 2 20:10:54 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000244299 RMS 0.000036177 Search for a local minimum. Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36177D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.19D-06 DEPred=-1.61D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.0182D+00 5.8347D-02 Trust test= 1.36D+00 RLast= 1.94D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00134 0.00218 0.00260 0.00407 0.00594 Eigenvalues --- 0.00635 0.00871 0.01386 0.01617 0.02226 Eigenvalues --- 0.02402 0.02625 0.03031 0.03119 0.03141 Eigenvalues --- 0.05586 0.05678 0.05868 0.06201 0.07234 Eigenvalues --- 0.07323 0.07424 0.07572 0.07767 0.07938 Eigenvalues --- 0.08765 0.09766 0.10087 0.10703 0.11145 Eigenvalues --- 0.14844 0.15553 0.15970 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16019 0.16030 Eigenvalues --- 0.16063 0.16229 0.16336 0.16481 0.16636 Eigenvalues --- 0.16763 0.18886 0.20960 0.21535 0.24880 Eigenvalues --- 0.25053 0.25654 0.28430 0.28668 0.31009 Eigenvalues --- 0.32773 0.33650 0.34530 0.34735 0.34876 Eigenvalues --- 0.34937 0.34945 0.35109 0.35131 0.35201 Eigenvalues --- 0.35348 0.35401 0.35596 0.35791 0.36393 Eigenvalues --- 0.36521 0.37768 0.40649 0.42182 0.43644 Eigenvalues --- 0.44113 0.44172 0.44826 0.61435 0.76501 Eigenvalues --- 0.99542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.10153691D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.19D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2589801924D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.06D-06 Info= 0 Equed=N FErr= 7.78D-14 BErr= 5.29D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09849 -0.94274 -0.15575 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00532322 RMS(Int)= 0.00002053 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ITry= 1 IFail=0 DXMaxC= 2.66D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06624 -0.00000 0.00016 -0.00005 0.00011 2.06635 R2 2.70869 0.00001 -0.00030 0.00009 -0.00021 2.70848 R3 2.71465 -0.00000 -0.00005 0.00001 -0.00004 2.71461 R4 2.82988 0.00001 -0.00007 0.00005 -0.00002 2.82986 R5 2.72458 0.00007 0.00085 -0.00013 0.00072 2.72530 R6 2.91786 -0.00000 -0.00014 0.00001 -0.00014 2.91772 R7 2.67297 0.00006 -0.00014 0.00002 -0.00013 2.67284 R8 2.86808 0.00003 0.00000 0.00014 0.00014 2.86822 R9 2.74461 -0.00010 -0.00085 0.00006 -0.00080 2.74381 R10 2.31163 0.00004 0.00005 0.00005 0.00010 2.31173 R11 2.81660 0.00002 -0.00055 0.00019 -0.00035 2.81624 R12 2.06082 0.00002 -0.00002 0.00003 0.00001 2.06083 R13 2.06452 0.00001 -0.00012 0.00005 -0.00007 2.06445 R14 2.06016 -0.00000 -0.00003 0.00001 -0.00003 2.06013 R15 3.04210 0.00006 -0.00189 0.00061 -0.00128 3.04082 R16 2.07132 0.00001 -0.00013 0.00005 -0.00008 2.07124 R17 2.05658 0.00000 -0.00003 -0.00000 -0.00003 2.05655 R18 2.06276 0.00002 0.00007 0.00005 0.00011 2.06287 R19 2.51869 0.00000 -0.00018 0.00007 -0.00011 2.51858 R20 2.83829 0.00007 0.00009 0.00010 0.00020 2.83848 R21 2.04721 0.00003 -0.00010 0.00008 -0.00002 2.04719 R22 2.04872 0.00003 -0.00011 0.00009 -0.00002 2.04870 R23 2.06538 0.00000 -0.00009 0.00004 -0.00006 2.06533 R24 2.05906 0.00001 -0.00010 0.00005 -0.00005 2.05901 R25 2.06606 0.00001 0.00004 0.00001 0.00005 2.06611 R26 1.92900 0.00002 0.00008 -0.00002 0.00006 1.92907 R27 1.92922 0.00001 -0.00012 0.00006 -0.00005 1.92916 R28 2.01983 -0.00003 0.00055 -0.00014 0.00041 2.02024 R29 1.93459 -0.00006 -0.00002 -0.00011 -0.00013 1.93447 A1 1.91180 0.00000 -0.00045 0.00028 -0.00017 1.91163 A2 1.90509 -0.00000 -0.00003 -0.00002 -0.00005 1.90504 A3 1.97022 -0.00001 0.00012 -0.00016 -0.00004 1.97018 A4 1.80055 -0.00001 -0.00005 0.00007 0.00002 1.80056 A5 1.90855 -0.00001 0.00056 -0.00029 0.00028 1.90882 A6 1.95981 0.00003 -0.00018 0.00015 -0.00003 1.95978 A7 1.86055 0.00004 -0.00042 0.00023 -0.00019 1.86036 A8 1.82581 -0.00004 -0.00026 0.00012 -0.00014 1.82566 A9 1.95402 0.00000 -0.00030 -0.00001 -0.00031 1.95371 A10 1.90649 0.00004 0.00168 -0.00024 0.00144 1.90793 A11 1.96561 -0.00006 -0.00037 -0.00029 -0.00066 1.96495 A12 1.94429 0.00002 -0.00027 0.00021 -0.00006 1.94423 A13 1.76333 0.00005 -0.00043 0.00055 0.00011 1.76344 A14 1.78438 0.00003 -0.00060 0.00045 -0.00015 1.78423 A15 2.10155 -0.00001 -0.00012 0.00010 -0.00002 2.10153 A16 2.04292 0.00000 -0.00024 0.00003 -0.00020 2.04272 A17 2.13855 0.00001 0.00035 -0.00014 0.00021 2.13875 A18 1.88304 0.00002 -0.00044 0.00033 -0.00010 1.88294 A19 1.92259 0.00000 0.00028 -0.00010 0.00018 1.92276 A20 1.93632 0.00001 -0.00014 0.00008 -0.00006 1.93627 A21 1.89336 -0.00001 -0.00033 0.00007 -0.00026 1.89310 A22 1.90601 -0.00001 0.00022 -0.00009 0.00013 1.90614 A23 1.89747 0.00000 -0.00031 0.00009 -0.00022 1.89725 A24 1.90761 0.00000 0.00026 -0.00005 0.00022 1.90783 A25 2.27460 -0.00024 -0.00081 -0.00040 -0.00121 2.27339 A26 1.89883 0.00006 0.00049 0.00020 0.00069 1.89952 A27 1.92188 0.00002 0.00043 0.00000 0.00043 1.92231 A28 1.92666 -0.00004 -0.00080 -0.00009 -0.00089 1.92577 A29 1.90163 -0.00001 0.00037 0.00009 0.00046 1.90209 A30 1.86899 -0.00003 -0.00050 -0.00017 -0.00067 1.86832 A31 1.94443 0.00000 0.00002 -0.00002 -0.00001 1.94442 A32 2.05731 -0.00001 0.00042 -0.00019 0.00024 2.05755 A33 2.04798 -0.00001 -0.00044 0.00015 -0.00029 2.04769 A34 2.17788 0.00002 0.00002 0.00003 0.00006 2.17794 A35 2.11732 -0.00000 -0.00018 0.00005 -0.00013 2.11719 A36 2.12656 0.00000 0.00020 -0.00006 0.00013 2.12670 A37 2.03930 0.00000 -0.00002 0.00002 -0.00000 2.03929 A38 1.93255 0.00001 -0.00006 0.00006 0.00000 1.93255 A39 1.92968 0.00001 0.00015 -0.00002 0.00014 1.92982 A40 1.93862 -0.00000 -0.00026 0.00006 -0.00020 1.93842 A41 1.89267 -0.00001 0.00021 -0.00008 0.00013 1.89280 A42 1.87858 -0.00000 -0.00007 0.00005 -0.00002 1.87856 A43 1.89006 -0.00001 0.00003 -0.00007 -0.00004 1.89002 A44 1.90923 -0.00001 -0.00024 -0.00006 -0.00030 1.90892 A45 1.94043 -0.00001 -0.00111 0.00033 -0.00078 1.93965 A46 1.92676 0.00003 -0.00016 0.00026 0.00009 1.92686 A47 1.92718 -0.00007 0.00052 -0.00052 -0.00000 1.92718 A48 1.91538 -0.00004 0.00065 -0.00035 0.00031 1.91569 A49 1.84413 0.00010 0.00038 0.00034 0.00072 1.84485 A50 3.10131 -0.00006 0.00385 -0.00151 0.00234 3.10365 A51 3.15607 0.00001 -0.00199 -0.00007 -0.00206 3.15402 D1 1.32132 0.00002 -0.00196 0.00147 -0.00049 1.32083 D2 -0.70567 0.00002 -0.00170 0.00133 -0.00037 -0.70604 D3 -2.79428 0.00000 -0.00173 0.00126 -0.00047 -2.79475 D4 -1.66904 -0.00002 0.00118 -0.00093 0.00026 -1.66879 D5 0.36272 -0.00002 0.00063 -0.00058 0.00005 0.36278 D6 2.41564 -0.00002 0.00118 -0.00081 0.00037 2.41601 D7 0.06067 -0.00000 0.00134 -0.00024 0.00110 0.06177 D8 -3.07711 -0.00000 0.00053 -0.00005 0.00049 -3.07662 D9 -2.07226 0.00000 0.00143 -0.00028 0.00115 -2.07112 D10 1.07314 0.00000 0.00062 -0.00009 0.00053 1.07367 D11 2.22334 0.00001 0.00125 -0.00027 0.00098 2.22432 D12 -0.91444 0.00001 0.00044 -0.00008 0.00036 -0.91408 D13 -2.58956 -0.00001 -0.00300 0.00134 -0.00166 -2.59122 D14 -0.57099 0.00004 -0.00140 0.00123 -0.00018 -0.57117 D15 1.53692 0.00004 -0.00206 0.00155 -0.00051 1.53641 D16 -0.23743 -0.00000 -0.00607 -0.00077 -0.00683 -0.24426 D17 2.92314 0.00002 -0.00534 -0.00026 -0.00560 2.91753 D18 -2.20106 0.00000 -0.00634 -0.00091 -0.00725 -2.20831 D19 0.95950 0.00003 -0.00561 -0.00041 -0.00602 0.95349 D20 1.91206 -0.00002 -0.00697 -0.00080 -0.00777 1.90429 D21 -1.21056 0.00001 -0.00624 -0.00030 -0.00654 -1.21710 D22 0.13332 -0.00003 0.00042 -0.00042 0.00000 0.13332 D23 2.11964 0.00001 0.00055 -0.00020 0.00035 2.11999 D24 -1.98103 -0.00002 0.00110 -0.00060 0.00050 -1.98054 D25 -2.98722 0.00002 -0.00229 0.00166 -0.00064 -2.98785 D26 1.18334 0.00002 -0.00267 0.00179 -0.00088 1.18246 D27 -0.91223 0.00001 -0.00270 0.00175 -0.00095 -0.91318 D28 1.19957 0.00001 -0.00126 0.00156 0.00030 1.19987 D29 -0.91305 0.00001 -0.00164 0.00170 0.00006 -0.91300 D30 -3.00863 0.00001 -0.00167 0.00166 -0.00001 -3.00864 D31 -0.94953 -0.00002 -0.00299 0.00194 -0.00106 -0.95058 D32 -3.06215 -0.00002 -0.00337 0.00207 -0.00130 -3.06345 D33 1.12546 -0.00002 -0.00340 0.00203 -0.00137 1.12409 D34 0.79302 -0.00003 0.00175 -0.00149 0.00026 0.79328 D35 0.06569 0.00009 0.00586 0.00074 0.00660 0.07228 D36 -3.09594 0.00006 0.00508 0.00021 0.00529 -3.09065 D37 1.26865 -0.00007 -0.00683 -0.00213 -0.00897 1.25968 D38 -2.93157 -0.00003 -0.00583 -0.00190 -0.00772 -2.93930 D39 -0.77743 -0.00004 -0.00606 -0.00199 -0.00805 -0.78548 D40 -1.85354 -0.00004 -0.00608 -0.00162 -0.00770 -1.86125 D41 0.22942 -0.00000 -0.00507 -0.00139 -0.00646 0.22296 D42 2.38357 -0.00002 -0.00531 -0.00148 -0.00679 2.37678 D43 -2.13667 -0.00005 0.00162 -0.00348 -0.00186 -2.13853 D44 2.00696 -0.00000 0.00409 -0.00378 0.00031 2.00727 D45 -0.05279 0.00004 0.00186 -0.00282 -0.00095 -0.05375 D46 -3.14087 -0.00000 -0.00037 0.00009 -0.00029 -3.14116 D47 -0.00341 0.00000 -0.00054 0.00018 -0.00036 -0.00376 D48 -0.00341 0.00000 0.00050 -0.00012 0.00038 -0.00303 D49 3.13406 0.00000 0.00034 -0.00003 0.00031 3.13437 D50 1.03457 -0.00000 -0.00218 0.00036 -0.00181 1.03275 D51 3.13266 0.00000 -0.00185 0.00028 -0.00156 3.13110 D52 -1.05172 -0.00000 -0.00188 0.00023 -0.00166 -1.05337 D53 -2.10292 -0.00000 -0.00305 0.00057 -0.00248 -2.10540 D54 -0.00482 0.00000 -0.00272 0.00049 -0.00223 -0.00705 D55 2.09398 -0.00000 -0.00275 0.00043 -0.00232 2.09166 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.026648 0.001800 NO RMS Displacement 0.005324 0.001200 NO Predicted change in Energy=-1.525670D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:12:56 2024, MaxMem= 262144000 cpu: 121.1 elap: 121.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268677 -0.390430 -0.594510 2 6 0 0.601509 0.523484 0.395040 3 1 0 -0.970154 -0.871684 -1.529893 4 8 0 -0.848952 -1.196142 0.514053 5 8 0 0.574454 -0.910941 0.541817 6 6 0 1.900647 0.864298 -0.366536 7 8 0 -0.512606 0.819143 -0.424642 8 6 0 0.507625 1.232395 1.733824 9 1 0 0.373733 2.304150 1.583151 10 1 0 1.407601 1.062734 2.329413 11 1 0 -0.358257 0.843908 2.270303 12 8 0 2.782880 0.026188 -0.491978 13 6 0 2.027512 2.248409 -0.904230 14 1 0 2.191068 2.938918 -0.068898 15 1 0 2.874215 2.309733 -1.585172 16 1 0 1.100016 2.551903 -1.393400 17 6 0 -2.744849 -0.154579 -0.506254 18 6 0 -3.508741 -0.605191 -1.501091 19 1 0 -4.582887 -0.464609 -1.494097 20 1 0 -3.088546 -1.124469 -2.354970 21 6 0 -3.254845 0.579427 0.700945 22 1 0 -2.800246 1.570813 0.771493 23 1 0 -4.336517 0.699095 0.647559 24 1 0 -3.014417 0.038631 1.620252 25 7 0 2.802081 -2.544222 0.258112 26 1 0 3.576059 -2.752674 0.890232 27 1 0 2.853820 -3.159357 -0.554970 28 1 0 2.819141 -1.519899 -0.047453 29 1 0 1.906127 -2.676067 0.735390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304787 0.000000 3 H 1.093464 2.849910 0.000000 4 O 1.433266 2.252802 2.073085 0.000000 5 O 2.226949 1.442169 2.584442 1.451963 0.000000 6 C 3.416274 1.543992 3.550850 3.546991 2.394863 7 O 1.436511 1.414406 2.071190 2.248477 2.260295 8 C 3.348125 1.517798 4.154856 3.037422 2.453413 9 H 3.834120 2.152733 4.645751 3.858752 3.385480 10 H 4.221786 2.163880 4.928483 3.672885 2.790166 11 H 3.249555 2.130830 4.214163 2.736238 2.633839 12 O 4.074211 2.406758 3.996087 3.961868 2.612296 13 C 4.233705 2.587846 4.371777 4.706432 3.766154 14 H 4.830182 2.928524 5.162221 5.165295 4.219932 15 H 5.043396 3.503871 4.990355 5.528099 4.492853 16 H 3.860862 2.749819 4.003147 4.635159 4.001571 17 C 1.497498 3.531319 2.170626 2.391715 3.562065 18 C 2.426088 4.665124 2.552699 3.388880 4.575963 19 H 3.434931 5.605634 3.635770 4.302333 5.562582 20 H 2.636277 4.888232 2.287408 3.640359 4.674884 21 C 2.561970 3.868872 3.507445 2.995979 4.112183 22 H 2.838687 3.579184 3.822487 3.395565 4.195290 23 H 3.484458 4.947597 4.305931 3.971505 5.169239 24 H 2.852521 3.848526 3.864078 2.727192 3.865839 25 N 4.683679 3.777842 4.497123 3.900368 2.776764 26 H 5.590717 4.452682 5.482991 4.705850 3.538786 27 H 4.966236 4.420266 4.561437 4.325223 3.384351 28 H 4.276122 3.047803 4.120264 3.724918 2.399310 29 H 4.131846 3.472030 4.081704 3.135224 2.219571 6 7 8 9 10 6 C 0.000000 7 O 2.414374 0.000000 8 C 2.547061 2.422936 0.000000 9 H 2.864597 2.649919 1.090545 0.000000 10 H 2.747838 3.366207 1.092460 1.779580 0.000000 11 H 3.472173 2.699475 1.090176 1.772088 1.780346 12 O 1.223316 3.390213 3.403809 3.911427 3.305461 13 C 1.490292 2.953812 3.209621 2.987499 3.499509 14 H 2.115888 3.453962 2.999335 2.536710 3.144166 15 H 2.126544 3.878047 4.216295 4.036175 4.362332 16 H 2.131541 2.557636 3.445513 3.073877 4.021389 17 C 4.757968 2.436740 4.185717 4.487373 5.173557 18 C 5.719099 3.487735 5.474723 5.748949 6.451756 19 H 6.713687 4.399880 6.261997 6.457830 7.268972 20 H 5.727225 3.760221 5.933421 6.265110 6.851470 21 C 5.272548 2.973934 3.955930 4.113336 4.962247 22 H 4.888013 2.688688 3.461592 3.357189 4.515666 23 H 6.321226 3.973201 4.993004 5.063397 5.996312 24 H 5.365343 3.324131 3.720585 4.075968 4.594121 25 N 3.580612 4.771323 4.658872 5.582052 4.386911 26 H 4.179589 5.586049 5.099775 6.025487 4.618527 27 H 4.139306 5.213279 5.480027 6.369639 5.313876 28 H 2.574848 4.088267 4.011380 4.823094 3.783111 29 H 3.707892 4.405955 4.269514 5.279156 4.094883 11 12 13 14 15 11 H 0.000000 12 O 4.262113 0.000000 13 C 4.212146 2.383023 0.000000 14 H 4.044748 3.002206 1.096054 0.000000 15 H 5.240440 2.533376 1.088278 1.778104 0.000000 16 H 4.297270 3.166043 1.091624 1.759114 1.800890 17 C 3.795005 5.530702 5.358000 5.841599 6.229830 18 C 5.123363 6.403237 6.256946 6.862923 7.017548 19 H 5.807790 7.449809 7.169782 7.713732 7.956987 20 H 5.720327 6.266450 6.297221 7.043548 6.923933 21 C 3.305005 6.179261 5.767614 5.984799 6.766510 22 H 2.956034 5.929041 5.155039 5.243204 6.188649 23 H 4.298933 7.241351 6.731217 6.938263 7.718413 24 H 2.850654 6.170116 6.056168 6.193704 7.078745 25 N 5.051344 2.677687 4.992024 5.526762 5.192666 26 H 5.506255 3.203391 5.534340 5.935685 5.678748 27 H 5.858818 3.186958 5.481670 6.153412 5.565311 28 H 4.588620 1.609131 3.944729 4.502887 4.127190 29 H 4.457983 3.094723 5.191681 5.679448 5.583942 16 17 18 19 20 16 H 0.000000 17 C 4.784878 0.000000 18 C 5.587440 1.332773 0.000000 19 H 6.434662 2.109582 1.083329 0.000000 20 H 5.655474 2.115790 1.084124 1.846503 0.000000 21 C 5.219364 1.502062 2.513313 2.769822 3.502789 22 H 4.567422 2.147716 3.225151 3.528973 4.137926 23 H 6.095433 2.143234 2.646331 2.449815 3.728002 24 H 5.685701 2.152213 3.225158 3.523140 4.142546 25 N 5.620943 6.087946 6.832358 7.869738 6.598741 26 H 6.283653 6.975252 7.779749 8.802764 7.589423 27 H 6.033016 6.354224 6.921062 7.965440 6.533949 28 H 4.620231 5.747397 6.556817 7.615538 6.354665 29 H 5.702038 5.434258 6.213789 7.208915 6.074911 21 22 23 24 25 21 C 0.000000 22 H 1.092924 0.000000 23 H 1.089581 1.770701 0.000000 24 H 1.093339 1.764608 1.769263 0.000000 25 N 6.829322 6.970161 7.850501 6.508319 0.000000 26 H 7.602629 7.704797 8.636114 7.194351 1.020818 27 H 7.271287 7.490159 8.248314 7.028153 1.020869 28 H 6.469974 6.465345 7.523989 6.264236 1.069064 29 H 6.102054 6.339341 7.097185 5.688965 1.023675 26 27 28 29 26 H 0.000000 27 H 1.666022 0.000000 28 H 1.723923 1.716566 0.000000 29 H 1.678844 1.672341 1.668281 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.05D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296067 0.422281 -0.514082 2 6 0 -0.594840 -0.540960 0.385185 3 1 0 1.034582 0.878471 -1.472821 4 8 0 0.787453 1.229761 0.555282 5 8 0 -0.624763 0.895616 0.508496 6 6 0 -1.836687 -0.938432 -0.441701 7 8 0 0.573083 -0.810149 -0.365839 8 6 0 -0.552562 -1.225593 1.739143 9 1 0 -0.374121 -2.294216 1.614672 10 1 0 -1.489908 -1.078283 2.280578 11 1 0 0.268036 -0.799018 2.316322 12 8 0 -2.738366 -0.133575 -0.630600 13 6 0 -1.886034 -2.334190 -0.961697 14 1 0 -2.072892 -3.017109 -0.125013 15 1 0 -2.690450 -2.435383 -1.687662 16 1 0 -0.922687 -2.612649 -1.393051 17 6 0 2.772068 0.239365 -0.339549 18 6 0 3.575087 0.701027 -1.297835 19 1 0 4.651280 0.598066 -1.228498 20 1 0 3.186310 1.192223 -2.182653 21 6 0 3.237822 -0.457868 0.906697 22 1 0 2.813855 -1.463289 0.968849 23 1 0 4.324219 -0.540593 0.915816 24 1 0 2.927767 0.088235 1.801698 25 7 0 -2.886972 2.445787 0.072833 26 1 0 -3.701966 2.636808 0.657097 27 1 0 -2.913640 3.046229 -0.752353 28 1 0 -2.852034 1.416934 -0.215506 29 1 0 -2.024326 2.616047 0.597013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1579042 0.5075483 0.4361140 Leave Link 202 at Fri Aug 2 20:12:57 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3573174605 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450918860 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3122255745 Hartrees. Leave Link 301 at Fri Aug 2 20:12:58 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:13:10 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:13:11 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001076 0.000114 -0.000362 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140163580390 Leave Link 401 at Fri Aug 2 20:13:30 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043317973741 DIIS: error= 2.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043317973741 IErMin= 1 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-05 BMatP= 4.83D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.37D-02 OVMax= 2.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 E= -670.043393223464 Delta-E= -0.000075249724 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043393223464 IErMin= 2 ErrMin= 3.66D-05 ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 4.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.105D+01 Coeff: -0.483D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=3.72D-03 DE=-7.52D-05 OVMax= 2.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 1.07D+00 E= -670.043393127973 Delta-E= 0.000000095491 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043393223464 IErMin= 2 ErrMin= 3.66D-05 ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 9.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-01 0.634D+00 0.408D+00 Coeff: -0.422D-01 0.634D+00 0.408D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.08D-03 DE= 9.55D-08 OVMax= 2.12D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.17D-06 CP: 1.00D+00 1.06D+00 6.53D-01 E= -670.043394359001 Delta-E= -0.000001231027 Rises=F Damp=F DIIS: error= 9.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043394359001 IErMin= 4 ErrMin= 9.00D-06 ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 9.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.147D+00 0.174D+00 0.689D+00 Coeff: -0.109D-01 0.147D+00 0.174D+00 0.689D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=2.22D-04 DE=-1.23D-06 OVMax= 4.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.06D+00 6.52D-01 7.36D-01 E= -670.043394385251 Delta-E= -0.000000026250 Rises=F Damp=F DIIS: error= 5.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043394385251 IErMin= 5 ErrMin= 5.30D-06 ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 4.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-02 0.367D-01 0.734D-01 0.431D+00 0.462D+00 Coeff: -0.324D-02 0.367D-01 0.734D-01 0.431D+00 0.462D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.68D-04 DE=-2.63D-08 OVMax= 2.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.06D+00 6.66D-01 7.81D-01 5.73D-01 E= -670.043394394365 Delta-E= -0.000000009114 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043394394365 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04-0.530D-02 0.138D-01 0.145D+00 0.279D+00 0.568D+00 Coeff: -0.386D-04-0.530D-02 0.138D-01 0.145D+00 0.279D+00 0.568D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=2.95D-05 DE=-9.11D-09 OVMax= 6.45D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.06D+00 6.72D-01 8.06D-01 6.42D-01 CP: 6.43D-01 E= -670.043394395320 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043394395320 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.793D-02 0.178D-03 0.394D-01 0.113D+00 0.332D+00 Coeff-Com: 0.523D+00 Coeff: 0.351D-03-0.793D-02 0.178D-03 0.394D-01 0.113D+00 0.332D+00 Coeff: 0.523D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.82D-05 DE=-9.55D-10 OVMax= 2.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 1.06D+00 6.73D-01 8.09D-01 6.41D-01 CP: 6.25D-01 5.44D-01 E= -670.043394395436 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043394395436 IErMin= 8 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.306D-02-0.788D-03 0.591D-02 0.267D-01 0.999D-01 Coeff-Com: 0.226D+00 0.646D+00 Coeff: 0.157D-03-0.306D-02-0.788D-03 0.591D-02 0.267D-01 0.999D-01 Coeff: 0.226D+00 0.646D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.26D-06 DE=-1.16D-10 OVMax= 9.99D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.06D+00 6.73D-01 8.07D-01 6.46D-01 CP: 6.32D-01 5.68D-01 9.35D-01 E= -670.043394395440 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043394395440 IErMin= 9 ErrMin= 5.56D-08 ErrMax= 5.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-04-0.375D-03-0.375D-03-0.261D-02-0.305D-02 0.232D-02 Coeff-Com: 0.387D-01 0.343D+00 0.622D+00 Coeff: 0.285D-04-0.375D-03-0.375D-03-0.261D-02-0.305D-02 0.232D-02 Coeff: 0.387D-01 0.343D+00 0.622D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=6.49D-07 DE=-3.87D-12 OVMax= 5.45D-07 SCF Done: E(RB3LYP) = -670.043394395 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0039 KE= 6.674675888860D+02 PE=-3.365517040373D+03 EE= 1.121693831517D+03 Leave Link 502 at Fri Aug 2 20:17:53 2024, MaxMem= 262144000 cpu: 262.0 elap: 263.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:17:57 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:17:57 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:19:18 2024, MaxMem= 262144000 cpu: 80.6 elap: 80.9 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98520156D+00 1.86282742D+00 3.40528076D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023984 0.000010548 -0.000141912 2 6 0.000063265 -0.000040964 0.000007431 3 1 -0.000033288 0.000019660 0.000014161 4 8 -0.000031249 -0.000074731 -0.000010180 5 8 0.000014026 0.000078481 0.000070393 6 6 -0.000130747 -0.000037916 0.000020383 7 8 0.000052011 -0.000042068 0.000004330 8 6 0.000016328 -0.000004400 0.000015631 9 1 0.000003462 0.000010689 -0.000008556 10 1 0.000018054 0.000021070 0.000018097 11 1 0.000008159 -0.000016178 0.000014243 12 8 0.000079583 0.000087078 -0.000024037 13 6 0.000098433 0.000044712 -0.000034093 14 1 -0.000058153 0.000029743 0.000002988 15 1 0.000009618 -0.000002469 0.000013346 16 1 -0.000010579 -0.000000722 -0.000023321 17 6 0.000023071 -0.000017257 0.000094546 18 6 -0.000009913 0.000004958 -0.000025818 19 1 -0.000034079 0.000003730 -0.000003415 20 1 0.000020788 -0.000017610 -0.000020481 21 6 0.000018901 -0.000006551 0.000004033 22 1 -0.000008679 0.000020225 0.000000014 23 1 -0.000022686 0.000002384 0.000004564 24 1 -0.000005318 0.000000725 0.000007930 25 7 -0.000045762 0.000179753 0.000155074 26 1 -0.000003831 -0.000023187 -0.000008510 27 1 -0.000045631 0.000003019 -0.000044046 28 1 0.000011408 -0.000180324 -0.000052002 29 1 0.000026791 -0.000052399 -0.000050792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180324 RMS 0.000050688 Leave Link 716 at Fri Aug 2 20:19:19 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000267035 RMS 0.000041129 Search for a local minimum. Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41129D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.98D-06 DEPred=-1.53D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 2.0182D+00 8.2704D-02 Trust test= 1.30D+00 RLast= 2.76D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00117 0.00193 0.00259 0.00406 0.00508 Eigenvalues --- 0.00631 0.00836 0.01392 0.01613 0.02243 Eigenvalues --- 0.02366 0.02631 0.02951 0.03119 0.03129 Eigenvalues --- 0.05545 0.05650 0.05877 0.06181 0.06853 Eigenvalues --- 0.07322 0.07383 0.07561 0.07698 0.07992 Eigenvalues --- 0.08814 0.09787 0.10091 0.10678 0.11025 Eigenvalues --- 0.14583 0.15677 0.15976 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16028 Eigenvalues --- 0.16087 0.16212 0.16335 0.16451 0.16546 Eigenvalues --- 0.16907 0.18740 0.20835 0.21561 0.25007 Eigenvalues --- 0.25053 0.25877 0.28440 0.28662 0.31058 Eigenvalues --- 0.32825 0.33740 0.34471 0.34724 0.34919 Eigenvalues --- 0.34935 0.34985 0.35112 0.35126 0.35201 Eigenvalues --- 0.35351 0.35412 0.35742 0.35974 0.36518 Eigenvalues --- 0.37403 0.38692 0.40955 0.42131 0.43593 Eigenvalues --- 0.44070 0.44281 0.44451 0.61527 0.76665 Eigenvalues --- 1.00127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.77312576D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.98D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2866577035D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.86D-06 Info= 0 Equed=N FErr= 4.26D-13 BErr= 2.96D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56913 0.04483 -0.61396 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00505558 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00002650 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ITry= 1 IFail=0 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06635 -0.00003 0.00014 -0.00010 0.00004 2.06638 R2 2.70848 0.00005 -0.00026 0.00019 -0.00007 2.70841 R3 2.71461 0.00004 -0.00005 0.00008 0.00003 2.71465 R4 2.82986 0.00002 -0.00003 0.00006 0.00003 2.82989 R5 2.72530 -0.00002 0.00077 -0.00037 0.00040 2.72571 R6 2.91772 -0.00003 -0.00014 -0.00001 -0.00015 2.91757 R7 2.67284 0.00001 -0.00010 0.00006 -0.00004 2.67280 R8 2.86822 0.00004 0.00010 0.00012 0.00022 2.86844 R9 2.74381 0.00005 -0.00088 0.00022 -0.00066 2.74315 R10 2.31173 0.00001 0.00009 0.00003 0.00012 2.31185 R11 2.81624 0.00008 -0.00045 0.00026 -0.00019 2.81605 R12 2.06083 0.00001 -0.00000 0.00003 0.00002 2.06085 R13 2.06445 0.00002 -0.00009 0.00007 -0.00002 2.06443 R14 2.06013 0.00001 -0.00003 0.00002 -0.00001 2.06012 R15 3.04082 0.00007 -0.00149 0.00121 -0.00028 3.04054 R16 2.07124 0.00001 -0.00011 0.00004 -0.00006 2.07118 R17 2.05655 -0.00000 -0.00003 -0.00000 -0.00003 2.05651 R18 2.06287 0.00002 0.00010 0.00004 0.00014 2.06301 R19 2.51858 0.00005 -0.00015 0.00010 -0.00005 2.51852 R20 2.83848 0.00003 0.00017 0.00003 0.00021 2.83869 R21 2.04719 0.00003 -0.00005 0.00008 0.00004 2.04723 R22 2.04870 0.00003 -0.00006 0.00009 0.00003 2.04872 R23 2.06533 0.00001 -0.00007 0.00005 -0.00002 2.06530 R24 2.05901 0.00002 -0.00007 0.00006 -0.00001 2.05900 R25 2.06611 0.00000 0.00005 0.00000 0.00005 2.06616 R26 1.92907 -0.00000 0.00008 -0.00003 0.00005 1.92912 R27 1.92916 0.00003 -0.00008 0.00008 0.00000 1.92916 R28 2.02024 -0.00009 0.00047 -0.00027 0.00020 2.02044 R29 1.93447 -0.00004 -0.00010 -0.00007 -0.00017 1.93430 A1 1.91163 0.00003 -0.00028 0.00031 0.00003 1.91167 A2 1.90504 -0.00001 -0.00004 -0.00006 -0.00010 1.90494 A3 1.97018 -0.00001 0.00001 -0.00013 -0.00012 1.97006 A4 1.80056 -0.00003 -0.00001 0.00009 0.00008 1.80065 A5 1.90882 -0.00003 0.00039 -0.00039 -0.00000 1.90882 A6 1.95978 0.00006 -0.00008 0.00020 0.00012 1.95990 A7 1.86036 0.00001 -0.00026 0.00027 0.00000 1.86037 A8 1.82566 -0.00002 -0.00024 0.00001 -0.00023 1.82543 A9 1.95371 0.00000 -0.00033 0.00007 -0.00026 1.95345 A10 1.90793 0.00001 0.00161 -0.00050 0.00110 1.90903 A11 1.96495 -0.00003 -0.00057 -0.00012 -0.00069 1.96426 A12 1.94423 0.00003 -0.00014 0.00027 0.00013 1.94437 A13 1.76344 -0.00000 -0.00010 0.00043 0.00033 1.76377 A14 1.78423 0.00004 -0.00036 0.00028 -0.00008 1.78415 A15 2.10153 -0.00015 -0.00003 0.00005 0.00002 2.10155 A16 2.04272 0.00012 -0.00025 0.00012 -0.00013 2.04259 A17 2.13875 0.00003 0.00027 -0.00017 0.00009 2.13884 A18 1.88294 0.00004 -0.00023 0.00033 0.00010 1.88304 A19 1.92276 -0.00002 0.00022 -0.00016 0.00007 1.92283 A20 1.93627 0.00003 -0.00008 0.00012 0.00003 1.93630 A21 1.89310 0.00000 -0.00030 0.00014 -0.00016 1.89294 A22 1.90614 -0.00001 0.00018 -0.00013 0.00005 1.90619 A23 1.89725 0.00001 -0.00027 0.00013 -0.00014 1.89712 A24 1.90783 -0.00001 0.00025 -0.00010 0.00015 1.90798 A25 2.27339 -0.00027 -0.00119 -0.00021 -0.00140 2.27198 A26 1.89952 0.00003 0.00064 0.00013 0.00077 1.90029 A27 1.92231 -0.00001 0.00046 -0.00010 0.00035 1.92266 A28 1.92577 -0.00001 -0.00089 -0.00001 -0.00090 1.92487 A29 1.90209 0.00001 0.00044 0.00012 0.00056 1.90265 A30 1.86832 -0.00003 -0.00064 -0.00011 -0.00074 1.86758 A31 1.94442 0.00000 -0.00000 -0.00003 -0.00003 1.94439 A32 2.05755 -0.00005 0.00033 -0.00024 0.00009 2.05764 A33 2.04769 0.00005 -0.00038 0.00024 -0.00013 2.04756 A34 2.17794 0.00000 0.00005 -0.00000 0.00004 2.17798 A35 2.11719 0.00001 -0.00016 0.00009 -0.00006 2.11713 A36 2.12670 -0.00002 0.00016 -0.00011 0.00005 2.12675 A37 2.03929 0.00000 -0.00001 0.00002 0.00001 2.03930 A38 1.93255 0.00001 -0.00002 0.00005 0.00003 1.93258 A39 1.92982 -0.00000 0.00015 -0.00005 0.00010 1.92992 A40 1.93842 0.00001 -0.00024 0.00011 -0.00013 1.93829 A41 1.89280 -0.00001 0.00017 -0.00012 0.00005 1.89284 A42 1.87856 -0.00000 -0.00003 0.00007 0.00004 1.87860 A43 1.89002 -0.00001 -0.00002 -0.00007 -0.00009 1.88993 A44 1.90892 0.00000 -0.00030 0.00005 -0.00026 1.90867 A45 1.93965 0.00005 -0.00094 0.00058 -0.00036 1.93929 A46 1.92686 0.00000 0.00004 0.00026 0.00030 1.92716 A47 1.92718 -0.00007 0.00015 -0.00058 -0.00043 1.92674 A48 1.91569 -0.00005 0.00043 -0.00050 -0.00007 1.91561 A49 1.84485 0.00007 0.00067 0.00018 0.00085 1.84570 A50 3.10365 -0.00011 0.00307 -0.00208 0.00099 3.10464 A51 3.15402 0.00004 -0.00220 0.00030 -0.00190 3.15212 D1 1.32083 0.00003 -0.00102 0.00170 0.00068 1.32151 D2 -0.70604 0.00005 -0.00084 0.00159 0.00074 -0.70530 D3 -2.79475 0.00001 -0.00093 0.00148 0.00056 -2.79419 D4 -1.66879 -0.00002 0.00041 -0.00188 -0.00147 -1.67026 D5 0.36278 -0.00001 0.00007 -0.00150 -0.00144 0.36134 D6 2.41601 -0.00003 0.00049 -0.00182 -0.00133 2.41468 D7 0.06177 -0.00001 0.00127 -0.00050 0.00077 0.06254 D8 -3.07662 -0.00000 0.00055 -0.00014 0.00041 -3.07622 D9 -2.07112 -0.00001 0.00134 -0.00054 0.00080 -2.07031 D10 1.07367 -0.00001 0.00062 -0.00018 0.00044 1.07412 D11 2.22432 0.00001 0.00116 -0.00053 0.00063 2.22495 D12 -0.91408 0.00001 0.00044 -0.00017 0.00027 -0.91380 D13 -2.59122 0.00002 -0.00248 0.00054 -0.00194 -2.59316 D14 -0.57117 0.00003 -0.00089 0.00009 -0.00080 -0.57197 D15 1.53641 0.00005 -0.00138 0.00046 -0.00092 1.53548 D16 -0.24426 0.00001 -0.00649 0.00072 -0.00578 -0.25004 D17 2.91753 0.00001 -0.00548 0.00090 -0.00458 2.91295 D18 -2.20831 0.00002 -0.00683 0.00080 -0.00603 -2.21433 D19 0.95349 0.00002 -0.00582 0.00099 -0.00483 0.94866 D20 1.90429 -0.00000 -0.00744 0.00091 -0.00653 1.89776 D21 -1.21710 -0.00000 -0.00643 0.00109 -0.00533 -1.22243 D22 0.13332 -0.00001 0.00044 0.00087 0.00131 0.13463 D23 2.11999 -0.00001 0.00072 0.00097 0.00168 2.12167 D24 -1.98054 -0.00002 0.00105 0.00064 0.00169 -1.97884 D25 -2.98785 0.00000 -0.00126 0.00212 0.00086 -2.98699 D26 1.18246 0.00001 -0.00157 0.00231 0.00074 1.18320 D27 -0.91318 0.00001 -0.00164 0.00227 0.00064 -0.91255 D28 1.19987 0.00001 -0.00028 0.00181 0.00153 1.20140 D29 -0.91300 0.00002 -0.00060 0.00200 0.00140 -0.91160 D30 -3.00864 0.00002 -0.00066 0.00196 0.00130 -3.00734 D31 -0.95058 -0.00000 -0.00186 0.00235 0.00049 -0.95010 D32 -3.06345 0.00000 -0.00218 0.00254 0.00036 -3.06309 D33 1.12409 0.00000 -0.00224 0.00250 0.00026 1.12435 D34 0.79328 -0.00002 0.00096 -0.00092 0.00004 0.79332 D35 0.07228 0.00005 0.00647 -0.00029 0.00618 0.07846 D36 -3.09065 0.00005 0.00539 -0.00048 0.00491 -3.08574 D37 1.25968 -0.00005 -0.00847 -0.00172 -0.01019 1.24949 D38 -2.93930 -0.00002 -0.00727 -0.00155 -0.00882 -2.94812 D39 -0.78548 -0.00003 -0.00757 -0.00166 -0.00923 -0.79471 D40 -1.86125 -0.00004 -0.00743 -0.00154 -0.00897 -1.87021 D41 0.22296 -0.00002 -0.00623 -0.00137 -0.00760 0.21536 D42 2.37678 -0.00003 -0.00653 -0.00148 -0.00801 2.36877 D43 -2.13853 -0.00001 -0.00070 -0.00389 -0.00458 -2.14311 D44 2.00727 -0.00004 0.00177 -0.00473 -0.00297 2.00429 D45 -0.05375 0.00004 0.00010 -0.00333 -0.00323 -0.05698 D46 -3.14116 0.00000 -0.00033 0.00018 -0.00015 -3.14131 D47 -0.00376 0.00000 -0.00045 0.00028 -0.00017 -0.00393 D48 -0.00303 -0.00000 0.00045 -0.00021 0.00024 -0.00279 D49 3.13437 0.00000 0.00033 -0.00011 0.00022 3.13459 D50 1.03275 0.00001 -0.00199 0.00077 -0.00123 1.03153 D51 3.13110 0.00000 -0.00169 0.00061 -0.00108 3.13002 D52 -1.05337 -0.00000 -0.00178 0.00056 -0.00121 -1.05458 D53 -2.10540 0.00001 -0.00277 0.00115 -0.00161 -2.10701 D54 -0.00705 0.00001 -0.00247 0.00100 -0.00147 -0.00852 D55 2.09166 0.00000 -0.00255 0.00095 -0.00160 2.09006 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028028 0.001800 NO RMS Displacement 0.005055 0.001200 NO Predicted change in Energy=-1.308897D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:21:19 2024, MaxMem= 262144000 cpu: 120.0 elap: 120.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269590 -0.389568 -0.596443 2 6 0 0.601538 0.522445 0.393270 3 1 0 -0.972589 -0.869825 -1.532845 4 8 0 -0.849052 -1.196958 0.510544 5 8 0 0.574137 -0.912410 0.537855 6 6 0 1.901629 0.864264 -0.366061 7 8 0 -0.512436 0.819287 -0.426136 8 6 0 0.507392 1.229020 1.733400 9 1 0 0.372870 2.300981 1.584680 10 1 0 1.407455 1.058752 2.328663 11 1 0 -0.358371 0.839163 2.269062 12 8 0 2.786533 0.028139 -0.486448 13 6 0 2.026573 2.247338 -0.906585 14 1 0 2.176236 2.942025 -0.072154 15 1 0 2.879923 2.311629 -1.578873 16 1 0 1.102301 2.543276 -1.406532 17 6 0 -2.745529 -0.152940 -0.506128 18 6 0 -3.511060 -0.602565 -1.500115 19 1 0 -4.585140 -0.461431 -1.491426 20 1 0 -3.092398 -1.121526 -2.354958 21 6 0 -3.253433 0.580381 0.702505 22 1 0 -2.797190 1.570929 0.774013 23 1 0 -4.334964 0.701803 0.650278 24 1 0 -3.013095 0.037897 1.620870 25 7 0 2.803858 -2.543162 0.260612 26 1 0 3.576103 -2.751985 0.894768 27 1 0 2.859638 -3.156078 -0.553879 28 1 0 2.820982 -1.518043 -0.042643 29 1 0 1.906474 -2.677874 0.734196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304869 0.000000 3 H 1.093483 2.850651 0.000000 4 O 1.433231 2.252624 2.073093 0.000000 5 O 2.226955 1.442382 2.584952 1.451614 0.000000 6 C 3.417866 1.543911 3.553813 3.547298 2.394968 7 O 1.436529 1.414384 2.071145 2.248539 2.260243 8 C 3.347485 1.517912 4.154978 3.036559 2.453468 9 H 3.833278 2.152890 4.645775 3.857777 3.385592 10 H 4.221427 2.163995 4.929023 3.672277 2.790501 11 H 3.248264 2.130805 4.213360 2.734766 2.633374 12 O 4.079058 2.406750 4.004034 3.963879 2.613145 13 C 4.232512 2.587587 4.370799 4.705386 3.765632 14 H 4.821629 2.924151 5.155475 5.159757 4.218472 15 H 5.047781 3.504506 4.996560 5.530018 4.493508 16 H 3.857938 2.752056 3.996296 4.633823 4.000171 17 C 1.497513 3.530995 2.170573 2.391698 3.561865 18 C 2.426145 4.665192 2.552711 3.388560 4.575824 19 H 3.434971 5.605508 3.635797 4.302003 5.562329 20 H 2.636430 4.888820 2.287534 3.639971 4.674995 21 C 2.561972 3.867789 3.507440 2.996137 4.111671 22 H 2.838179 3.577098 3.822046 3.394975 4.193876 23 H 3.484526 4.946441 4.305996 3.971952 5.168907 24 H 2.852895 3.848033 3.864393 2.727778 3.865778 25 N 4.686736 3.777004 4.503121 3.901088 2.776305 26 H 5.593341 4.452126 5.488755 4.706138 3.538816 27 H 4.970504 4.419009 4.568511 4.327300 3.383702 28 H 4.279361 3.046235 4.126993 3.725354 2.398349 29 H 4.134529 3.472914 4.086260 3.136249 2.220480 6 7 8 9 10 6 C 0.000000 7 O 2.415232 0.000000 8 C 2.546503 2.423124 0.000000 9 H 2.864724 2.650012 1.090557 0.000000 10 H 2.746556 3.366341 1.092448 1.779609 0.000000 11 H 3.471614 2.699672 1.090169 1.772005 1.780425 12 O 1.223378 3.393045 3.400635 3.909111 3.299829 13 C 1.490192 2.952411 3.211604 2.990654 3.501839 14 H 2.116336 3.443876 2.996574 2.531435 3.146691 15 H 2.126696 3.881235 4.215696 4.036519 4.359667 16 H 2.130865 2.557478 3.455483 3.088386 4.030957 17 C 4.759245 2.436869 4.184112 4.485267 5.172187 18 C 5.721440 3.488099 5.473416 5.747299 6.450683 19 H 6.715809 4.400227 6.260272 6.455634 7.267409 20 H 5.730566 3.760759 5.932809 6.264374 6.851175 21 C 5.272295 2.973882 3.953136 4.109595 4.959548 22 H 4.886516 2.688015 3.457974 3.352527 4.512017 23 H 6.320952 3.972932 4.989942 5.059069 5.993310 24 H 5.365192 3.324770 3.718234 4.072790 4.591773 25 N 3.580124 4.772368 4.655343 5.579299 4.381845 26 H 4.179810 5.587032 5.095948 6.022387 4.613113 27 H 4.137174 5.214473 5.476658 6.366862 5.308736 28 H 2.573946 4.089237 4.006667 4.819375 3.776378 29 H 3.709088 4.407679 4.268449 5.278661 4.093131 11 12 13 14 15 11 H 0.000000 12 O 4.259227 0.000000 13 C 4.213745 2.383044 0.000000 14 H 4.040737 3.005800 1.096021 0.000000 15 H 5.240353 2.533069 1.088260 1.778419 0.000000 16 H 4.306688 3.163717 1.091698 1.758665 1.800916 17 C 3.792687 5.535060 5.356740 5.830173 6.234629 18 C 5.121008 6.409758 6.256166 6.851900 7.024485 19 H 5.805032 7.455952 7.168976 7.701562 7.963961 20 H 5.718458 6.274941 6.296895 7.034354 6.932350 21 C 3.301887 6.180597 5.765968 5.971497 6.769044 22 H 2.952709 5.928484 5.152730 5.227893 6.189856 23 H 4.295652 7.243045 6.729165 6.923600 7.721091 24 H 2.847760 6.170621 6.055403 6.182996 7.080668 25 N 5.047147 2.677683 4.991534 5.530996 5.192156 26 H 5.501374 3.203166 5.535264 5.942753 5.678358 27 H 5.855470 3.185770 5.478622 6.155157 5.562988 28 H 4.583524 1.608984 3.944056 4.506526 4.126725 29 H 4.455882 3.096285 5.192716 5.683858 5.585072 16 17 18 19 20 16 H 0.000000 17 C 4.783943 0.000000 18 C 5.584638 1.332745 0.000000 19 H 6.432920 2.109537 1.083347 0.000000 20 H 5.650291 2.115809 1.084138 1.846535 0.000000 21 C 5.222396 1.502172 2.513417 2.769864 3.502927 22 H 4.572337 2.147826 3.225732 3.529797 4.138468 23 H 6.097979 2.143400 2.646580 2.450020 3.728263 24 H 5.690217 2.152238 3.224703 3.522363 4.142192 25 N 5.616628 6.090710 6.836978 7.874042 6.605156 26 H 6.281359 6.977147 7.783531 8.806046 7.595263 27 H 6.024772 6.359168 6.928317 7.972755 6.542936 28 H 4.616099 5.750163 6.561790 7.620108 6.361767 29 H 5.699984 5.436436 6.216811 7.211592 6.078965 21 22 23 24 25 21 C 0.000000 22 H 1.092912 0.000000 23 H 1.089578 1.770718 0.000000 24 H 1.093365 1.764644 1.769225 0.000000 25 N 6.829537 6.968577 7.851396 6.507619 0.000000 26 H 7.601592 7.702015 8.635590 7.192231 1.020844 27 H 7.273876 7.490500 8.252002 7.029936 1.020869 28 H 6.469711 6.463167 7.524322 6.262961 1.069170 29 H 6.102613 6.338641 7.098226 5.688916 1.023586 26 27 28 29 26 H 0.000000 27 H 1.665891 0.000000 28 H 1.723822 1.716396 0.000000 29 H 1.678968 1.672225 1.668835 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.51D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297258 0.421247 -0.516019 2 6 0 -0.594474 -0.539493 0.384397 3 1 0 1.037450 0.874735 -1.476515 4 8 0 0.787173 1.231913 0.550182 5 8 0 -0.624653 0.897680 0.503097 6 6 0 -1.836938 -0.939943 -0.439973 7 8 0 0.573679 -0.810583 -0.365543 8 6 0 -0.552168 -1.219454 1.740833 9 1 0 -0.372664 -2.288352 1.620207 10 1 0 -1.489830 -1.071073 2.281404 11 1 0 0.267942 -0.790170 2.316683 12 8 0 -2.741821 -0.137822 -0.625559 13 6 0 -1.883436 -2.335544 -0.960365 14 1 0 -2.056162 -3.020835 -0.122627 15 1 0 -2.694612 -2.441392 -1.678069 16 1 0 -0.922699 -2.607025 -1.402050 17 6 0 2.772971 0.238569 -0.338689 18 6 0 3.577675 0.698076 -1.296560 19 1 0 4.653753 0.595211 -1.225036 20 1 0 3.190522 1.187317 -2.183189 21 6 0 3.236496 -0.455707 0.910168 22 1 0 2.811257 -1.460425 0.974745 23 1 0 4.322782 -0.539645 0.920927 24 1 0 2.926007 0.093434 1.803190 25 7 0 -2.889829 2.443559 0.070538 26 1 0 -3.703482 2.635650 0.656364 27 1 0 -2.920413 3.040210 -0.757258 28 1 0 -2.854492 1.413479 -0.213736 29 1 0 -2.025879 2.617962 0.591020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1590694 0.5072911 0.4359590 Leave Link 202 at Fri Aug 2 20:21:20 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3508135676 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450952204 Hartrees. Nuclear repulsion after empirical dispersion term = 906.3057183472 Hartrees. Leave Link 301 at Fri Aug 2 20:21:21 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:21:33 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:21:35 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000932 0.000072 -0.000200 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140149529952 Leave Link 401 at Fri Aug 2 20:21:53 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043322677973 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043322677973 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-05 BMatP= 4.63D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.73D-02 OVMax= 2.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 E= -670.043394994757 Delta-E= -0.000072316783 Rises=F Damp=F DIIS: error= 3.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043394994757 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 4.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.105D+01 Coeff: -0.515D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=4.11D-03 DE=-7.23D-05 OVMax= 2.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 1.07D+00 E= -670.043395043534 Delta-E= -0.000000048778 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.043395043534 IErMin= 2 ErrMin= 3.83D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.636D+00 0.405D+00 Coeff: -0.416D-01 0.636D+00 0.405D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=7.27D-04 DE=-4.88D-08 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.41D-06 CP: 1.00D+00 1.06D+00 7.40D-01 E= -670.043395975264 Delta-E= -0.000000931730 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043395975264 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.152D+00 0.194D+00 0.665D+00 Coeff: -0.110D-01 0.152D+00 0.194D+00 0.665D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=3.63D-04 DE=-9.32D-07 OVMax= 5.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.06D+00 7.29D-01 6.78D-01 E= -670.043396005742 Delta-E= -0.000000030478 Rises=F Damp=F DIIS: error= 5.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043396005742 IErMin= 5 ErrMin= 5.80D-06 ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 5.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.362D-01 0.870D-01 0.430D+00 0.450D+00 Coeff: -0.322D-02 0.362D-01 0.870D-01 0.430D+00 0.450D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.74D-04 DE=-3.05D-08 OVMax= 1.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.01D-07 CP: 1.00D+00 1.06D+00 7.44D-01 7.33D-01 5.86D-01 E= -670.043396016329 Delta-E= -0.000000010587 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043396016329 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.816D-02 0.156D-01 0.134D+00 0.252D+00 0.606D+00 Coeff: 0.135D-03-0.816D-02 0.156D-01 0.134D+00 0.252D+00 0.606D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.10D-05 DE=-1.06D-08 OVMax= 7.04D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-07 CP: 1.00D+00 1.06D+00 7.54D-01 7.57D-01 6.27D-01 CP: 6.30D-01 E= -670.043396017137 Delta-E= -0.000000000807 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043396017137 IErMin= 7 ErrMin= 3.00D-07 ErrMax= 3.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-11 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.788D-02 0.164D-02 0.384D-01 0.975D-01 0.321D+00 Coeff-Com: 0.549D+00 Coeff: 0.341D-03-0.788D-02 0.164D-02 0.384D-01 0.975D-01 0.321D+00 Coeff: 0.549D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.87D-05 DE=-8.07D-10 OVMax= 2.81D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.06D+00 7.54D-01 7.57D-01 6.32D-01 CP: 6.16D-01 7.45D-01 E= -670.043396017209 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043396017209 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 9.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.276D-02-0.479D-03 0.506D-02 0.189D-01 0.850D-01 Coeff-Com: 0.239D+00 0.655D+00 Coeff: 0.140D-03-0.276D-02-0.479D-03 0.506D-02 0.189D-01 0.850D-01 Coeff: 0.239D+00 0.655D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.38D-06 DE=-7.25D-11 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.24D-08 CP: 1.00D+00 1.06D+00 7.55D-01 7.55D-01 6.34D-01 CP: 6.34D-01 7.86D-01 9.34D-01 E= -670.043396017225 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043396017225 IErMin= 9 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 5.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.365D-03-0.450D-03-0.262D-02-0.380D-02 0.431D-03 Coeff-Com: 0.536D-01 0.381D+00 0.572D+00 Coeff: 0.283D-04-0.365D-03-0.450D-03-0.262D-02-0.380D-02 0.431D-03 Coeff: 0.536D-01 0.381D+00 0.572D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=4.71D-07 DE=-1.59D-11 OVMax= 6.99D-07 SCF Done: E(RB3LYP) = -670.043396017 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0039 KE= 6.674674177190D+02 PE=-3.365503155595D+03 EE= 1.121686623512D+03 Leave Link 502 at Fri Aug 2 20:26:16 2024, MaxMem= 262144000 cpu: 262.2 elap: 263.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:26:21 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:26:21 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:27:42 2024, MaxMem= 262144000 cpu: 80.7 elap: 81.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98527069D+00 1.86119464D+00 3.09821416D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033987 0.000003390 -0.000212362 2 6 -0.000000655 -0.000143292 0.000003131 3 1 -0.000026108 0.000026009 0.000025719 4 8 -0.000162209 -0.000109799 0.000036832 5 8 0.000167736 0.000162921 0.000036852 6 6 -0.000047889 0.000018344 0.000079901 7 8 0.000121856 -0.000011968 0.000039214 8 6 -0.000010147 0.000006494 -0.000005244 9 1 0.000010622 -0.000000205 -0.000013292 10 1 0.000015242 0.000019581 0.000022108 11 1 0.000014192 -0.000021744 0.000027021 12 8 -0.000047027 0.000059026 -0.000036262 13 6 0.000087255 0.000081380 -0.000071265 14 1 -0.000053954 0.000007309 0.000004830 15 1 0.000001608 -0.000018538 0.000011766 16 1 -0.000007787 0.000005683 -0.000030846 17 6 0.000036269 0.000010622 0.000179113 18 6 -0.000037776 0.000010029 -0.000047825 19 1 -0.000022865 -0.000000489 -0.000007992 20 1 0.000020573 -0.000012149 -0.000011358 21 6 0.000033331 -0.000048005 -0.000024875 22 1 -0.000012620 0.000023686 -0.000004032 23 1 -0.000023459 0.000001015 -0.000004624 24 1 -0.000004237 0.000009660 -0.000000748 25 7 0.000088023 0.000194749 0.000084204 26 1 -0.000042329 -0.000030789 0.000007560 27 1 -0.000054146 -0.000009090 -0.000047894 28 1 -0.000003276 -0.000212544 -0.000025480 29 1 -0.000006234 -0.000021288 -0.000014151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212544 RMS 0.000065689 Leave Link 716 at Fri Aug 2 20:27:43 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000201953 RMS 0.000044973 Search for a local minimum. Step number 18 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44973D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.62D-06 DEPred=-1.31D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.0182D+00 8.5493D-02 Trust test= 1.24D+00 RLast= 2.85D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00091 0.00177 0.00262 0.00401 0.00460 Eigenvalues --- 0.00632 0.00814 0.01392 0.01686 0.02063 Eigenvalues --- 0.02248 0.02696 0.03098 0.03119 0.03164 Eigenvalues --- 0.05540 0.05629 0.05885 0.06116 0.06588 Eigenvalues --- 0.07321 0.07364 0.07537 0.07700 0.07986 Eigenvalues --- 0.08835 0.10056 0.10165 0.10530 0.11065 Eigenvalues --- 0.14614 0.15839 0.15984 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16005 0.16015 0.16027 Eigenvalues --- 0.16108 0.16190 0.16301 0.16413 0.16526 Eigenvalues --- 0.16989 0.20118 0.20799 0.21580 0.25044 Eigenvalues --- 0.25085 0.25703 0.28429 0.28685 0.31065 Eigenvalues --- 0.32805 0.33840 0.34421 0.34713 0.34921 Eigenvalues --- 0.34936 0.34980 0.35114 0.35124 0.35202 Eigenvalues --- 0.35352 0.35406 0.35699 0.35966 0.36516 Eigenvalues --- 0.37328 0.39538 0.41951 0.42620 0.43632 Eigenvalues --- 0.43999 0.44192 0.45819 0.61555 0.72297 Eigenvalues --- 0.99992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.50152424D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.62D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2975582568D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.47D-06 Info= 0 Equed=N FErr= 3.37D-13 BErr= 4.67D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.60092 -1.96605 0.36512 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00577397 RMS(Int)= 0.00003629 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 3.46D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06638 -0.00004 0.00002 -0.00006 -0.00004 2.06634 R2 2.70841 0.00008 -0.00003 0.00014 0.00011 2.70852 R3 2.71465 0.00005 0.00007 0.00002 0.00009 2.71474 R4 2.82989 0.00001 0.00006 -0.00004 0.00002 2.82991 R5 2.72571 -0.00008 0.00038 -0.00010 0.00028 2.72599 R6 2.91757 -0.00004 -0.00019 0.00007 -0.00012 2.91745 R7 2.67280 -0.00004 -0.00002 -0.00018 -0.00020 2.67260 R8 2.86844 0.00003 0.00029 -0.00002 0.00027 2.86871 R9 2.74315 0.00017 -0.00076 0.00050 -0.00027 2.74288 R10 2.31185 -0.00003 0.00015 -0.00003 0.00012 2.31197 R11 2.81605 0.00010 -0.00017 0.00015 -0.00002 2.81603 R12 2.06085 0.00000 0.00003 -0.00001 0.00002 2.06088 R13 2.06443 0.00002 -0.00001 0.00003 0.00001 2.06444 R14 2.06012 0.00001 -0.00001 0.00001 0.00000 2.06012 R15 3.04054 0.00008 0.00002 0.00066 0.00068 3.04122 R16 2.07118 0.00000 -0.00007 -0.00001 -0.00008 2.07110 R17 2.05651 -0.00001 -0.00004 -0.00002 -0.00006 2.05645 R18 2.06301 0.00002 0.00018 0.00001 0.00019 2.06320 R19 2.51852 0.00008 -0.00004 0.00008 0.00004 2.51856 R20 2.83869 -0.00003 0.00026 -0.00015 0.00011 2.83880 R21 2.04723 0.00002 0.00006 -0.00000 0.00006 2.04729 R22 2.04872 0.00002 0.00005 0.00000 0.00006 2.04878 R23 2.06530 0.00002 -0.00002 0.00002 0.00001 2.06531 R24 2.05900 0.00002 0.00001 0.00002 0.00003 2.05904 R25 2.06616 -0.00001 0.00006 -0.00003 0.00003 2.06619 R26 1.92912 -0.00002 0.00006 -0.00004 0.00002 1.92913 R27 1.92916 0.00004 0.00002 0.00003 0.00005 1.92921 R28 2.02044 -0.00012 0.00017 -0.00024 -0.00007 2.02037 R29 1.93430 0.00000 -0.00022 0.00010 -0.00012 1.93417 A1 1.91167 0.00003 0.00012 0.00005 0.00016 1.91183 A2 1.90494 -0.00002 -0.00015 0.00004 -0.00011 1.90482 A3 1.97006 -0.00001 -0.00017 0.00007 -0.00010 1.96996 A4 1.80065 -0.00003 0.00013 -0.00010 0.00003 1.80068 A5 1.90882 -0.00004 -0.00010 -0.00011 -0.00022 1.90861 A6 1.95990 0.00007 0.00021 0.00004 0.00025 1.96015 A7 1.86037 -0.00002 0.00008 -0.00006 0.00002 1.86038 A8 1.82543 0.00001 -0.00032 0.00023 -0.00009 1.82534 A9 1.95345 0.00001 -0.00030 0.00006 -0.00024 1.95321 A10 1.90903 -0.00003 0.00124 -0.00031 0.00093 1.90997 A11 1.96426 0.00001 -0.00086 0.00007 -0.00079 1.96347 A12 1.94437 0.00002 0.00023 -0.00000 0.00023 1.94460 A13 1.76377 -0.00004 0.00049 -0.00001 0.00048 1.76425 A14 1.78415 0.00003 -0.00007 0.00027 0.00020 1.78434 A15 2.10155 -0.00020 0.00004 -0.00018 -0.00014 2.10141 A16 2.04259 0.00017 -0.00014 0.00027 0.00013 2.04272 A17 2.13884 0.00003 0.00007 -0.00008 -0.00001 2.13883 A18 1.88304 0.00006 0.00020 0.00016 0.00036 1.88340 A19 1.92283 -0.00003 0.00004 -0.00012 -0.00008 1.92275 A20 1.93630 0.00003 0.00007 0.00005 0.00012 1.93642 A21 1.89294 0.00002 -0.00017 0.00013 -0.00003 1.89291 A22 1.90619 -0.00001 0.00003 -0.00010 -0.00007 1.90612 A23 1.89712 0.00001 -0.00014 0.00014 0.00001 1.89712 A24 1.90798 -0.00002 0.00016 -0.00011 0.00005 1.90803 A25 2.27198 -0.00016 -0.00181 0.00076 -0.00105 2.27093 A26 1.90029 0.00001 0.00098 -0.00002 0.00095 1.90124 A27 1.92266 -0.00003 0.00041 -0.00021 0.00020 1.92286 A28 1.92487 0.00001 -0.00111 0.00007 -0.00104 1.92382 A29 1.90265 0.00003 0.00073 0.00014 0.00087 1.90352 A30 1.86758 -0.00002 -0.00094 0.00004 -0.00090 1.86668 A31 1.94439 0.00000 -0.00005 -0.00000 -0.00005 1.94434 A32 2.05764 -0.00007 0.00006 -0.00017 -0.00011 2.05753 A33 2.04756 0.00008 -0.00011 0.00022 0.00012 2.04767 A34 2.17798 -0.00002 0.00005 -0.00006 -0.00001 2.17797 A35 2.11713 0.00002 -0.00005 0.00009 0.00003 2.11716 A36 2.12675 -0.00003 0.00004 -0.00009 -0.00005 2.12670 A37 2.03930 0.00000 0.00001 0.00000 0.00001 2.03931 A38 1.93258 0.00001 0.00005 0.00002 0.00007 1.93266 A39 1.92992 -0.00002 0.00011 -0.00011 0.00001 1.92992 A40 1.93829 0.00002 -0.00013 0.00012 -0.00002 1.93827 A41 1.89284 -0.00001 0.00003 -0.00007 -0.00004 1.89280 A42 1.87860 -0.00000 0.00007 -0.00000 0.00007 1.87867 A43 1.88993 -0.00000 -0.00012 0.00004 -0.00009 1.88984 A44 1.90867 0.00001 -0.00030 0.00022 -0.00008 1.90858 A45 1.93929 0.00008 -0.00029 0.00046 0.00017 1.93947 A46 1.92716 -0.00002 0.00045 -0.00010 0.00035 1.92752 A47 1.92674 -0.00005 -0.00070 0.00010 -0.00059 1.92615 A48 1.91561 -0.00004 -0.00023 -0.00017 -0.00040 1.91522 A49 1.84570 0.00001 0.00110 -0.00055 0.00055 1.84625 A50 3.10464 -0.00010 0.00073 -0.00160 -0.00087 3.10378 A51 3.15212 0.00005 -0.00229 0.00132 -0.00097 3.15115 D1 1.32151 0.00002 0.00127 -0.00007 0.00120 1.32271 D2 -0.70530 0.00005 0.00132 -0.00009 0.00124 -0.70406 D3 -2.79419 0.00001 0.00106 -0.00003 0.00103 -2.79316 D4 -1.67026 -0.00000 -0.00245 0.00108 -0.00137 -1.67163 D5 0.36134 0.00001 -0.00232 0.00110 -0.00122 0.36012 D6 2.41468 -0.00002 -0.00227 0.00093 -0.00133 2.41334 D7 0.06254 -0.00001 0.00082 -0.00049 0.00033 0.06287 D8 -3.07622 -0.00000 0.00047 -0.00019 0.00028 -3.07594 D9 -2.07031 -0.00002 0.00087 -0.00052 0.00035 -2.06997 D10 1.07412 -0.00001 0.00052 -0.00022 0.00030 1.07441 D11 2.22495 0.00001 0.00065 -0.00036 0.00030 2.22525 D12 -0.91380 0.00002 0.00030 -0.00006 0.00024 -0.91356 D13 -2.59316 0.00004 -0.00250 0.00167 -0.00084 -2.59400 D14 -0.57197 0.00001 -0.00121 0.00140 0.00018 -0.57178 D15 1.53548 0.00004 -0.00129 0.00157 0.00028 1.53576 D16 -0.25004 0.00001 -0.00675 0.00061 -0.00614 -0.25618 D17 2.91295 -0.00001 -0.00529 -0.00011 -0.00540 2.90755 D18 -2.21433 0.00003 -0.00700 0.00052 -0.00648 -2.22082 D19 0.94866 0.00000 -0.00554 -0.00021 -0.00574 0.94292 D20 1.89776 0.00001 -0.00762 0.00070 -0.00692 1.89084 D21 -1.22243 -0.00001 -0.00615 -0.00003 -0.00618 -1.22861 D22 0.13463 -0.00000 0.00209 -0.00151 0.00058 0.13521 D23 2.12167 -0.00003 0.00257 -0.00160 0.00097 2.12264 D24 -1.97884 -0.00002 0.00253 -0.00173 0.00080 -1.97805 D25 -2.98699 -0.00001 0.00161 0.00038 0.00199 -2.98500 D26 1.18320 -0.00000 0.00150 0.00055 0.00205 1.18525 D27 -0.91255 -0.00000 0.00136 0.00057 0.00193 -0.91062 D28 1.20140 0.00000 0.00233 0.00036 0.00269 1.20409 D29 -0.91160 0.00001 0.00222 0.00053 0.00275 -0.90885 D30 -3.00734 0.00001 0.00209 0.00054 0.00263 -3.00471 D31 -0.95010 0.00001 0.00116 0.00071 0.00187 -0.94822 D32 -3.06309 0.00002 0.00105 0.00088 0.00193 -3.06116 D33 1.12435 0.00002 0.00092 0.00089 0.00182 1.12617 D34 0.79332 -0.00001 -0.00003 -0.00078 -0.00082 0.79250 D35 0.07846 0.00001 0.00748 -0.00073 0.00675 0.08522 D36 -3.08574 0.00003 0.00593 0.00004 0.00597 -3.07977 D37 1.24949 -0.00003 -0.01305 -0.00017 -0.01322 1.23627 D38 -2.94812 -0.00001 -0.01131 -0.00015 -0.01145 -2.95957 D39 -0.79471 -0.00002 -0.01184 -0.00025 -0.01209 -0.80680 D40 -1.87021 -0.00005 -0.01155 -0.00091 -0.01246 -1.88267 D41 0.21536 -0.00003 -0.00981 -0.00088 -0.01069 0.20468 D42 2.36877 -0.00004 -0.01034 -0.00098 -0.01133 2.35744 D43 -2.14311 0.00002 -0.00666 -0.00069 -0.00735 -2.15046 D44 2.00429 -0.00006 -0.00487 -0.00219 -0.00706 1.99723 D45 -0.05698 0.00002 -0.00482 -0.00139 -0.00621 -0.06319 D46 -3.14131 0.00000 -0.00014 0.00015 0.00001 -3.14131 D47 -0.00393 0.00001 -0.00014 0.00019 0.00005 -0.00388 D48 -0.00279 -0.00000 0.00024 -0.00017 0.00007 -0.00273 D49 3.13459 -0.00000 0.00024 -0.00013 0.00011 3.13470 D50 1.03153 0.00001 -0.00130 0.00059 -0.00071 1.03082 D51 3.13002 -0.00000 -0.00116 0.00045 -0.00071 3.12931 D52 -1.05458 -0.00000 -0.00133 0.00050 -0.00083 -1.05541 D53 -2.10701 0.00002 -0.00168 0.00091 -0.00077 -2.10778 D54 -0.00852 0.00001 -0.00154 0.00077 -0.00077 -0.00929 D55 2.09006 0.00000 -0.00171 0.00082 -0.00089 2.08918 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.034559 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-1.233411D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:29:43 2024, MaxMem= 262144000 cpu: 119.0 elap: 119.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270119 -0.388322 -0.598535 2 6 0 0.601878 0.521608 0.392044 3 1 0 -0.974502 -0.866781 -1.536268 4 8 0 -0.848818 -1.198139 0.506461 5 8 0 0.574221 -0.913619 0.534372 6 6 0 1.902664 0.864520 -0.365470 7 8 0 -0.512034 0.819801 -0.426775 8 6 0 0.508044 1.225822 1.733599 9 1 0 0.371665 2.297819 1.586759 10 1 0 1.408994 1.056092 2.327688 11 1 0 -0.356566 0.833705 2.269473 12 8 0 2.790261 0.030434 -0.480713 13 6 0 2.025380 2.246245 -0.909911 14 1 0 2.157949 2.946174 -0.077027 15 1 0 2.886773 2.313777 -1.571486 16 1 0 1.105362 2.532810 -1.423203 17 6 0 -2.745882 -0.151387 -0.505996 18 6 0 -3.512678 -0.599154 -1.499874 19 1 0 -4.586742 -0.457763 -1.489755 20 1 0 -3.095077 -1.116841 -2.356045 21 6 0 -3.252251 0.580006 0.704517 22 1 0 -2.795168 1.570051 0.777680 23 1 0 -4.333737 0.702436 0.653378 24 1 0 -3.011742 0.035437 1.621620 25 7 0 2.804575 -2.542011 0.263578 26 1 0 3.575959 -2.753231 0.898002 27 1 0 2.860507 -3.153125 -0.552288 28 1 0 2.823436 -1.516428 -0.037875 29 1 0 1.906448 -2.676975 0.735540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305123 0.000000 3 H 1.093460 2.851488 0.000000 4 O 1.433289 2.252807 2.073243 0.000000 5 O 2.227332 1.442532 2.586172 1.451471 0.000000 6 C 3.419135 1.543846 3.556157 3.547602 2.395048 7 O 1.436578 1.414278 2.071090 2.248652 2.260199 8 C 3.347563 1.518055 4.155594 3.036861 2.453514 9 H 3.832274 2.152967 4.645445 3.857246 3.385540 10 H 4.222175 2.164216 4.930381 3.673709 2.791521 11 H 3.248599 2.130906 4.213925 2.734759 2.632504 12 O 4.083616 2.406653 4.011562 3.965703 2.613899 13 C 4.230627 2.587627 4.368357 4.704349 3.765177 14 H 4.810664 2.918888 5.145898 5.153294 4.216635 15 H 5.052496 3.505433 5.002662 5.532274 4.494287 16 H 3.854348 2.755639 3.986959 4.632753 3.999010 17 C 1.497523 3.530848 2.170492 2.391571 3.561803 18 C 2.426094 4.665301 2.552506 3.388261 4.576001 19 H 3.434979 5.605543 3.635621 4.301757 5.562412 20 H 2.636295 4.889170 2.287226 3.639538 4.675421 21 C 2.562119 3.867216 3.507486 2.996251 4.111174 22 H 2.838127 3.576013 3.821954 3.394807 4.192922 23 H 3.484651 4.945836 4.305979 3.972207 5.168544 24 H 2.853403 3.847917 3.864790 2.728283 3.865480 25 N 4.688789 3.775466 4.508576 3.900290 2.774792 26 H 5.596149 4.452608 5.494638 4.706406 3.539326 27 H 4.970749 4.415522 4.571966 4.324582 3.379841 28 H 4.283008 3.045282 4.134193 3.725998 2.397877 29 H 4.136214 3.471430 4.091184 3.135430 2.219172 6 7 8 9 10 6 C 0.000000 7 O 2.415889 0.000000 8 C 2.545898 2.423350 0.000000 9 H 2.865223 2.649487 1.090569 0.000000 10 H 2.744725 3.366489 1.092456 1.779582 0.000000 11 H 3.471022 2.700762 1.090169 1.772019 1.780463 12 O 1.223442 3.395756 3.397152 3.907055 3.293477 13 C 1.490180 2.950700 3.214299 2.995128 3.504061 14 H 2.116992 3.431121 2.993353 2.525739 3.148968 15 H 2.126802 3.885127 4.214924 4.037391 4.355360 16 H 2.130183 2.557975 3.468487 3.106992 4.042533 17 C 4.760335 2.437121 4.183363 4.483005 5.172114 18 C 5.723211 3.488387 5.472850 5.745248 6.450808 19 H 6.717502 4.400607 6.259498 6.453214 7.267288 20 H 5.732852 3.760954 5.932600 6.262899 6.851690 21 C 5.272473 2.974242 3.951697 4.106337 4.958684 22 H 4.886122 2.688176 3.455935 3.348595 4.510173 23 H 6.321156 3.973150 4.988352 5.055419 5.992274 24 H 5.365378 3.325611 3.717317 4.070262 4.591642 25 N 3.579609 4.772658 4.650976 5.576183 4.376591 26 H 4.181435 5.588674 5.093445 6.021211 4.609846 27 H 4.134470 5.212862 5.471246 6.362597 5.302703 28 H 2.573724 4.090791 4.002386 4.816544 3.770198 29 H 3.708696 4.407661 4.264209 5.275293 4.088788 11 12 13 14 15 11 H 0.000000 12 O 4.255736 0.000000 13 C 4.216328 2.383081 0.000000 14 H 4.036258 3.010702 1.095980 0.000000 15 H 5.240499 2.532342 1.088228 1.778910 0.000000 16 H 4.319728 3.160547 1.091797 1.758124 1.800941 17 C 3.792421 5.539185 5.355065 5.816051 6.240119 18 C 5.120752 6.415770 6.254153 6.837386 7.031590 19 H 5.804659 7.461680 7.167149 7.685925 7.971294 20 H 5.718346 6.282540 6.294499 7.021132 6.940259 21 C 3.301278 6.182132 5.765077 5.956494 6.773017 22 H 2.952021 5.928827 5.151979 5.211296 6.193235 23 H 4.294983 7.244936 6.727970 6.907231 7.725426 24 H 2.847262 6.171147 6.055486 6.171182 7.083729 25 N 5.041020 2.677993 4.991154 5.536634 5.191617 26 H 5.496525 3.204210 5.537834 5.953541 5.678724 27 H 5.848650 3.185138 5.475265 6.157996 5.561157 28 H 4.578143 1.609344 3.943989 4.512120 4.126311 29 H 4.449613 3.096847 5.192278 5.687119 5.584891 16 17 18 19 20 16 H 0.000000 17 C 4.783122 0.000000 18 C 5.580445 1.332766 0.000000 19 H 6.430241 2.109601 1.083378 0.000000 20 H 5.642147 2.115826 1.084168 1.846594 0.000000 21 C 5.227755 1.502228 2.513480 2.769957 3.503004 22 H 4.580931 2.147929 3.226069 3.530301 4.138788 23 H 6.102971 2.143466 2.646652 2.450121 3.728361 24 H 5.697223 2.152286 3.224495 3.522006 4.142042 25 N 5.611271 6.092199 6.840478 7.877171 6.610554 26 H 6.279655 6.979002 7.787081 8.809100 7.600613 27 H 6.014057 6.359573 6.930957 7.975295 6.547440 28 H 4.611642 5.753240 6.566976 7.624924 6.368860 29 H 5.695943 5.437295 6.219433 7.213762 6.083352 21 22 23 24 25 21 C 0.000000 22 H 1.092916 0.000000 23 H 1.089595 1.770706 0.000000 24 H 1.093379 1.764703 1.769195 0.000000 25 N 6.828364 6.966382 7.850725 6.505156 0.000000 26 H 7.600813 7.700422 8.635089 7.190138 1.020853 27 H 7.271976 7.487580 8.250826 7.026813 1.020894 28 H 6.469943 6.462213 7.525046 6.261909 1.069135 29 H 6.100907 6.335945 7.096977 5.686027 1.023521 26 27 28 29 26 H 0.000000 27 H 1.665871 0.000000 28 H 1.723902 1.716034 0.000000 29 H 1.679129 1.671959 1.669104 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.02D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298317 0.419465 -0.518263 2 6 0 -0.594444 -0.537919 0.384213 3 1 0 1.040247 0.869103 -1.481011 4 8 0 0.786849 1.234550 0.543977 5 8 0 -0.624740 0.899826 0.497665 6 6 0 -1.837233 -0.941551 -0.437989 7 8 0 0.574025 -0.811548 -0.364112 8 6 0 -0.552910 -1.212668 1.743434 9 1 0 -0.371283 -2.281693 1.627080 10 1 0 -1.491619 -1.064045 2.282132 11 1 0 0.265611 -0.779711 2.318794 12 8 0 -2.745205 -0.142134 -0.620555 13 6 0 -1.880706 -2.336892 -0.959305 14 1 0 -2.036207 -3.025148 -0.120678 15 1 0 -2.700104 -2.447807 -1.666782 16 1 0 -0.923527 -2.600035 -1.413822 17 6 0 2.773727 0.237343 -0.337786 18 6 0 3.579969 0.693297 -1.296089 19 1 0 4.655964 0.590685 -1.222518 20 1 0 3.194175 1.179312 -2.185119 21 6 0 3.235293 -0.452281 0.914438 22 1 0 2.809392 -1.456490 0.982539 23 1 0 4.321530 -0.536847 0.926881 24 1 0 2.924129 0.100674 1.804884 25 7 0 -2.891149 2.441842 0.067495 26 1 0 -3.704321 2.637330 0.652882 27 1 0 -2.921619 3.034928 -0.762894 28 1 0 -2.857208 1.410692 -0.212911 29 1 0 -2.026624 2.617843 0.586354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1600193 0.5070803 0.4358789 Leave Link 202 at Fri Aug 2 20:29:43 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3420340708 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450966262 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2969374446 Hartrees. Leave Link 301 at Fri Aug 2 20:29:44 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.95D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:29:56 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.0 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:29:58 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001150 0.000102 -0.000126 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140130501446 Leave Link 401 at Fri Aug 2 20:30:17 2024, MaxMem= 262144000 cpu: 18.9 elap: 19.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043304566491 DIIS: error= 3.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043304566491 IErMin= 1 ErrMin= 3.16D-04 ErrMax= 3.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 5.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=1.33D-02 OVMax= 2.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 E= -670.043396625127 Delta-E= -0.000092058636 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043396625127 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 5.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.105D+01 Coeff: -0.453D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=4.63D-03 DE=-9.21D-05 OVMax= 3.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 1.00D+00 1.06D+00 E= -670.043396164752 Delta-E= 0.000000460375 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043396625127 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.662D+00 0.382D+00 Coeff: -0.435D-01 0.662D+00 0.382D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=6.96D-04 DE= 4.60D-07 OVMax= 2.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.89D-06 CP: 1.00D+00 1.06D+00 6.45D-01 E= -670.043398000751 Delta-E= -0.000001836000 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043398000751 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.185D+00 0.178D+00 0.651D+00 Coeff: -0.134D-01 0.185D+00 0.178D+00 0.651D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=5.84D-04 DE=-1.84D-06 OVMax= 6.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.05D+00 6.67D-01 6.85D-01 E= -670.043398039043 Delta-E= -0.000000038292 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043398039043 IErMin= 5 ErrMin= 6.13D-06 ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.375D-01 0.693D-01 0.430D+00 0.467D+00 Coeff: -0.337D-02 0.375D-01 0.693D-01 0.430D+00 0.467D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=2.26D-04 DE=-3.83D-08 OVMax= 2.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 1.05D+00 6.68D-01 7.43D-01 5.86D-01 E= -670.043398056329 Delta-E= -0.000000017285 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043398056329 IErMin= 6 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-04-0.700D-02 0.114D-01 0.140D+00 0.242D+00 0.613D+00 Coeff: 0.460D-04-0.700D-02 0.114D-01 0.140D+00 0.242D+00 0.613D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=3.97D-05 DE=-1.73D-08 OVMax= 7.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.05D+00 6.77D-01 7.69D-01 6.16D-01 CP: 6.68D-01 E= -670.043398057287 Delta-E= -0.000000000959 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043398057287 IErMin= 7 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.725D-02 0.563D-03 0.407D-01 0.895D-01 0.316D+00 Coeff-Com: 0.560D+00 Coeff: 0.299D-03-0.725D-02 0.563D-03 0.407D-01 0.895D-01 0.316D+00 Coeff: 0.560D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=1.93D-05 DE=-9.59D-10 OVMax= 3.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 1.00D+00 1.05D+00 6.77D-01 7.69D-01 6.25D-01 CP: 6.67D-01 6.77D-01 E= -670.043398057382 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043398057382 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-03-0.310D-02-0.557D-03 0.904D-02 0.240D-01 0.106D+00 Coeff-Com: 0.274D+00 0.590D+00 Coeff: 0.150D-03-0.310D-02-0.557D-03 0.904D-02 0.240D-01 0.106D+00 Coeff: 0.274D+00 0.590D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=4.00D-06 DE=-9.44D-11 OVMax= 1.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 1.05D+00 6.77D-01 7.68D-01 6.24D-01 CP: 6.81D-01 7.18D-01 9.03D-01 E= -670.043398057394 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043398057394 IErMin= 9 ErrMin= 8.01D-08 ErrMax= 8.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 8.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-04-0.641D-03-0.369D-03-0.988D-03-0.356D-03 0.112D-01 Coeff-Com: 0.731D-01 0.368D+00 0.550D+00 Coeff: 0.396D-04-0.641D-03-0.369D-03-0.988D-03-0.356D-03 0.112D-01 Coeff: 0.731D-01 0.368D+00 0.550D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.02D-06 DE=-1.23D-11 OVMax= 6.39D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.66D-09 CP: 1.00D+00 1.05D+00 6.78D-01 7.68D-01 6.24D-01 CP: 6.84D-01 7.27D-01 9.28D-01 8.84D-01 E= -670.043398057401 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -670.043398057401 IErMin=10 ErrMin= 2.59D-08 ErrMax= 2.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-06 0.115D-03-0.115D-03-0.183D-02-0.369D-02-0.964D-02 Coeff-Com: -0.412D-03 0.121D+00 0.332D+00 0.563D+00 Coeff: -0.170D-06 0.115D-03-0.115D-03-0.183D-02-0.369D-02-0.964D-02 Coeff: -0.412D-03 0.121D+00 0.332D+00 0.563D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=7.62D-07 DE=-6.59D-12 OVMax= 1.41D-07 SCF Done: E(RB3LYP) = -670.043398057 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0039 KE= 6.674666986544D+02 PE=-3.365483777576D+03 EE= 1.121676743420D+03 Leave Link 502 at Fri Aug 2 20:35:09 2024, MaxMem= 262144000 cpu: 291.5 elap: 292.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:35:14 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:35:14 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:36:36 2024, MaxMem= 262144000 cpu: 81.6 elap: 82.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98201846D+00 1.86036212D+00 2.67009127D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006249 0.000007416 -0.000176860 2 6 -0.000058730 -0.000185711 0.000017356 3 1 -0.000009003 0.000014260 0.000022885 4 8 -0.000210939 -0.000084478 0.000075152 5 8 0.000229235 0.000176230 -0.000033017 6 6 0.000075147 0.000052765 0.000091480 7 8 0.000104713 0.000010915 0.000063796 8 6 -0.000033814 0.000020816 -0.000027576 9 1 0.000010986 -0.000010761 -0.000009712 10 1 0.000005741 0.000007707 0.000014692 11 1 0.000009183 -0.000019005 0.000025863 12 8 -0.000161337 0.000041392 -0.000048505 13 6 0.000061061 0.000081617 -0.000055563 14 1 -0.000046013 -0.000014044 -0.000002847 15 1 -0.000006584 -0.000025763 0.000006769 16 1 -0.000004618 0.000003809 -0.000034480 17 6 0.000025347 0.000032880 0.000171641 18 6 -0.000042566 0.000013304 -0.000046429 19 1 -0.000001953 -0.000005201 -0.000007130 20 1 0.000010169 -0.000000808 0.000001990 21 6 0.000032639 -0.000065119 -0.000038421 22 1 -0.000010196 0.000017413 -0.000006775 23 1 -0.000013333 -0.000002290 -0.000009777 24 1 0.000002212 0.000016243 -0.000008072 25 7 0.000187247 0.000143082 -0.000010477 26 1 -0.000057163 -0.000024502 0.000013470 27 1 -0.000041522 -0.000014537 -0.000032557 28 1 -0.000021344 -0.000205502 0.000021108 29 1 -0.000040813 0.000017871 0.000021996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229235 RMS 0.000071757 Leave Link 716 at Fri Aug 2 20:36:37 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000196516 RMS 0.000040269 Search for a local minimum. Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40269D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -2.04D-06 DEPred=-1.23D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 2.0182D+00 1.1117D-01 Trust test= 1.65D+00 RLast= 3.71D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00059 0.00174 0.00261 0.00397 0.00434 Eigenvalues --- 0.00634 0.00794 0.01384 0.01691 0.01966 Eigenvalues --- 0.02269 0.02692 0.03118 0.03119 0.03492 Eigenvalues --- 0.05526 0.05616 0.05883 0.06091 0.06492 Eigenvalues --- 0.07323 0.07349 0.07541 0.07702 0.08009 Eigenvalues --- 0.08816 0.10067 0.10288 0.10533 0.11160 Eigenvalues --- 0.14790 0.15907 0.15977 0.15990 0.15993 Eigenvalues --- 0.15998 0.16001 0.16001 0.16010 0.16029 Eigenvalues --- 0.16064 0.16204 0.16305 0.16416 0.16542 Eigenvalues --- 0.16974 0.20755 0.21520 0.22952 0.24880 Eigenvalues --- 0.25051 0.25260 0.28426 0.28721 0.31028 Eigenvalues --- 0.32744 0.33903 0.34273 0.34718 0.34917 Eigenvalues --- 0.34937 0.34969 0.35118 0.35123 0.35203 Eigenvalues --- 0.35355 0.35391 0.35602 0.36039 0.36511 Eigenvalues --- 0.36946 0.38967 0.41681 0.42651 0.43761 Eigenvalues --- 0.44063 0.44164 0.49032 0.61379 0.70745 Eigenvalues --- 0.99575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.63063911D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.04D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4335845046D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.50D-06 Info= 0 Equed=N FErr= 1.14D-12 BErr= 4.89D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13699 -0.91425 -0.22274 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00775930 RMS(Int)= 0.00006292 Iteration 2 RMS(Cart)= 0.00006672 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ITry= 1 IFail=0 DXMaxC= 4.58D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06634 -0.00003 -0.00004 -0.00006 -0.00010 2.06624 R2 2.70852 0.00006 0.00011 0.00013 0.00024 2.70876 R3 2.71474 0.00001 0.00011 0.00006 0.00017 2.71491 R4 2.82991 0.00000 0.00003 -0.00004 -0.00002 2.82989 R5 2.72599 -0.00012 0.00041 -0.00029 0.00013 2.72612 R6 2.91745 -0.00002 -0.00017 0.00002 -0.00016 2.91729 R7 2.67260 -0.00008 -0.00024 -0.00003 -0.00027 2.67233 R8 2.86871 0.00000 0.00036 -0.00007 0.00029 2.86900 R9 2.74288 0.00020 -0.00045 0.00040 -0.00005 2.74283 R10 2.31197 -0.00007 0.00016 -0.00006 0.00010 2.31207 R11 2.81603 0.00007 -0.00007 0.00008 0.00002 2.81605 R12 2.06088 -0.00001 0.00003 -0.00002 0.00001 2.06089 R13 2.06444 0.00001 0.00001 0.00002 0.00003 2.06447 R14 2.06012 0.00001 -0.00000 0.00002 0.00002 2.06014 R15 3.04122 0.00008 0.00071 0.00077 0.00148 3.04270 R16 2.07110 -0.00002 -0.00010 -0.00003 -0.00013 2.07097 R17 2.05645 -0.00001 -0.00008 -0.00001 -0.00009 2.05636 R18 2.06320 0.00002 0.00024 0.00000 0.00025 2.06344 R19 2.51856 0.00006 0.00003 0.00005 0.00008 2.51864 R20 2.83880 -0.00007 0.00017 -0.00015 0.00002 2.83882 R21 2.04729 0.00000 0.00007 -0.00002 0.00005 2.04734 R22 2.04878 0.00000 0.00007 -0.00001 0.00006 2.04884 R23 2.06531 0.00001 0.00000 0.00002 0.00002 2.06534 R24 2.05904 0.00001 0.00004 0.00001 0.00004 2.05908 R25 2.06619 -0.00001 0.00004 -0.00003 0.00001 2.06620 R26 1.92913 -0.00003 0.00003 -0.00004 -0.00001 1.92912 R27 1.92921 0.00003 0.00006 0.00001 0.00007 1.92928 R28 2.02037 -0.00012 -0.00003 -0.00026 -0.00030 2.02008 R29 1.93417 0.00004 -0.00018 0.00013 -0.00005 1.93412 A1 1.91183 0.00002 0.00019 -0.00003 0.00016 1.91199 A2 1.90482 -0.00001 -0.00015 0.00001 -0.00014 1.90469 A3 1.96996 0.00000 -0.00015 0.00012 -0.00003 1.96993 A4 1.80068 -0.00002 0.00006 -0.00003 0.00003 1.80071 A5 1.90861 -0.00003 -0.00025 -0.00006 -0.00030 1.90830 A6 1.96015 0.00003 0.00031 -0.00003 0.00028 1.96043 A7 1.86038 -0.00005 0.00002 -0.00012 -0.00010 1.86028 A8 1.82534 0.00003 -0.00016 -0.00002 -0.00017 1.82516 A9 1.95321 0.00001 -0.00033 0.00016 -0.00017 1.95304 A10 1.90997 -0.00005 0.00131 -0.00034 0.00096 1.91093 A11 1.96347 0.00006 -0.00105 0.00032 -0.00073 1.96275 A12 1.94460 -0.00001 0.00030 -0.00004 0.00026 1.94486 A13 1.76425 -0.00007 0.00062 -0.00033 0.00029 1.76454 A14 1.78434 0.00000 0.00020 -0.00031 -0.00011 1.78424 A15 2.10141 -0.00016 -0.00015 -0.00022 -0.00037 2.10104 A16 2.04272 0.00013 0.00012 0.00020 0.00033 2.04305 A17 2.13883 0.00003 0.00001 0.00003 0.00004 2.13887 A18 1.88340 0.00004 0.00043 -0.00010 0.00033 1.88373 A19 1.92275 -0.00002 -0.00008 -0.00006 -0.00013 1.92262 A20 1.93642 0.00002 0.00015 0.00002 0.00017 1.93660 A21 1.89291 0.00002 -0.00007 0.00009 0.00001 1.89292 A22 1.90612 -0.00000 -0.00007 -0.00003 -0.00010 1.90602 A23 1.89712 0.00001 -0.00002 0.00006 0.00004 1.89716 A24 1.90803 -0.00002 0.00009 -0.00008 0.00001 1.90804 A25 2.27093 0.00001 -0.00151 0.00086 -0.00065 2.27028 A26 1.90124 -0.00001 0.00125 -0.00003 0.00123 1.90247 A27 1.92286 -0.00003 0.00030 -0.00018 0.00012 1.92298 A28 1.92382 0.00002 -0.00139 0.00004 -0.00135 1.92248 A29 1.90352 0.00003 0.00111 0.00013 0.00125 1.90477 A30 1.86668 -0.00000 -0.00119 0.00008 -0.00111 1.86557 A31 1.94434 -0.00000 -0.00006 -0.00004 -0.00010 1.94423 A32 2.05753 -0.00005 -0.00010 -0.00008 -0.00018 2.05735 A33 2.04767 0.00006 0.00010 0.00012 0.00022 2.04790 A34 2.17797 -0.00002 -0.00000 -0.00004 -0.00004 2.17793 A35 2.11716 0.00002 0.00002 0.00006 0.00008 2.11724 A36 2.12670 -0.00002 -0.00004 -0.00006 -0.00010 2.12661 A37 2.03931 0.00000 0.00002 -0.00000 0.00002 2.03933 A38 1.93266 0.00000 0.00009 -0.00001 0.00007 1.93273 A39 1.92992 -0.00002 0.00003 -0.00007 -0.00004 1.92988 A40 1.93827 0.00001 -0.00005 0.00010 0.00005 1.93832 A41 1.89280 -0.00000 -0.00004 -0.00005 -0.00009 1.89271 A42 1.87867 -0.00000 0.00009 -0.00001 0.00008 1.87875 A43 1.88984 0.00001 -0.00012 0.00004 -0.00008 1.88977 A44 1.90858 0.00002 -0.00015 0.00022 0.00007 1.90866 A45 1.93947 0.00008 0.00012 0.00035 0.00046 1.93993 A46 1.92752 -0.00002 0.00047 -0.00008 0.00038 1.92790 A47 1.92615 -0.00001 -0.00077 0.00018 -0.00059 1.92556 A48 1.91522 -0.00001 -0.00047 -0.00008 -0.00055 1.91466 A49 1.84625 -0.00006 0.00082 -0.00061 0.00021 1.84646 A50 3.10378 -0.00003 -0.00076 -0.00130 -0.00206 3.10172 A51 3.15115 0.00004 -0.00153 0.00118 -0.00035 3.15080 D1 1.32271 0.00001 0.00151 -0.00029 0.00122 1.32393 D2 -0.70406 0.00002 0.00157 -0.00028 0.00129 -0.70277 D3 -2.79316 0.00001 0.00130 -0.00020 0.00109 -2.79207 D4 -1.67163 0.00001 -0.00189 -0.00033 -0.00222 -1.67386 D5 0.36012 0.00003 -0.00171 -0.00037 -0.00208 0.35804 D6 2.41334 -0.00001 -0.00181 -0.00047 -0.00229 2.41106 D7 0.06287 -0.00001 0.00055 -0.00048 0.00007 0.06294 D8 -3.07594 -0.00000 0.00041 -0.00024 0.00017 -3.07577 D9 -2.06997 -0.00002 0.00057 -0.00048 0.00010 -2.06987 D10 1.07441 -0.00001 0.00043 -0.00023 0.00020 1.07461 D11 2.22525 0.00001 0.00048 -0.00039 0.00009 2.22533 D12 -0.91356 0.00001 0.00034 -0.00015 0.00019 -0.91337 D13 -2.59400 0.00004 -0.00138 -0.00074 -0.00212 -2.59612 D14 -0.57178 -0.00002 0.00003 -0.00119 -0.00115 -0.57293 D15 1.53576 -0.00000 0.00011 -0.00115 -0.00104 1.53472 D16 -0.25618 0.00001 -0.00827 0.00060 -0.00768 -0.26386 D17 2.90755 -0.00003 -0.00716 -0.00023 -0.00740 2.90016 D18 -2.22082 0.00002 -0.00871 0.00084 -0.00788 -2.22870 D19 0.94292 -0.00002 -0.00760 0.00001 -0.00760 0.93532 D20 1.89084 0.00002 -0.00932 0.00091 -0.00841 1.88243 D21 -1.22861 -0.00002 -0.00821 0.00008 -0.00813 -1.23674 D22 0.13521 0.00001 0.00095 0.00102 0.00197 0.13718 D23 2.12264 -0.00004 0.00147 0.00072 0.00219 2.12483 D24 -1.97805 -0.00001 0.00128 0.00086 0.00214 -1.97590 D25 -2.98500 -0.00002 0.00246 0.00011 0.00256 -2.98244 D26 1.18525 -0.00001 0.00249 0.00017 0.00266 1.18791 D27 -0.91062 -0.00001 0.00234 0.00020 0.00254 -0.90808 D28 1.20409 -0.00000 0.00340 -0.00008 0.00332 1.20741 D29 -0.90885 0.00000 0.00344 -0.00001 0.00343 -0.90542 D30 -3.00471 0.00001 0.00328 0.00002 0.00330 -3.00141 D31 -0.94822 0.00002 0.00224 0.00016 0.00240 -0.94582 D32 -3.06116 0.00003 0.00228 0.00023 0.00250 -3.05865 D33 1.12617 0.00003 0.00212 0.00026 0.00238 1.12855 D34 0.79250 0.00000 -0.00092 0.00088 -0.00004 0.79246 D35 0.08522 -0.00004 0.00905 -0.00166 0.00739 0.09261 D36 -3.07977 0.00000 0.00788 -0.00079 0.00710 -3.07268 D37 1.23627 -0.00001 -0.01730 0.00009 -0.01721 1.21905 D38 -2.95957 0.00001 -0.01499 0.00013 -0.01486 -2.97443 D39 -0.80680 -0.00001 -0.01580 -0.00002 -0.01583 -0.82263 D40 -1.88267 -0.00005 -0.01616 -0.00076 -0.01692 -1.89959 D41 0.20468 -0.00003 -0.01385 -0.00072 -0.01456 0.19011 D42 2.35744 -0.00004 -0.01467 -0.00087 -0.01553 2.34191 D43 -2.15046 0.00004 -0.00938 0.00028 -0.00910 -2.15956 D44 1.99723 -0.00006 -0.00869 -0.00106 -0.00976 1.98747 D45 -0.06319 -0.00000 -0.00779 -0.00046 -0.00824 -0.07143 D46 -3.14131 0.00000 -0.00003 0.00008 0.00006 -3.14125 D47 -0.00388 0.00000 0.00002 0.00012 0.00014 -0.00374 D48 -0.00273 -0.00000 0.00013 -0.00018 -0.00005 -0.00278 D49 3.13470 -0.00000 0.00017 -0.00014 0.00003 3.13473 D50 1.03082 0.00001 -0.00108 0.00070 -0.00038 1.03044 D51 3.12931 -0.00000 -0.00105 0.00059 -0.00046 3.12884 D52 -1.05541 0.00000 -0.00121 0.00066 -0.00056 -1.05597 D53 -2.10778 0.00002 -0.00123 0.00096 -0.00027 -2.10804 D54 -0.00929 0.00001 -0.00120 0.00085 -0.00035 -0.00964 D55 2.08918 0.00001 -0.00136 0.00092 -0.00045 2.08873 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.045757 0.001800 NO RMS Displacement 0.007758 0.001200 NO Predicted change in Energy=-1.302482D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:38:40 2024, MaxMem= 262144000 cpu: 122.3 elap: 122.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270950 -0.386857 -0.601511 2 6 0 0.602237 0.520146 0.390047 3 1 0 -0.977447 -0.863321 -1.540860 4 8 0 -0.848560 -1.199654 0.501045 5 8 0 0.574532 -0.915513 0.528640 6 6 0 1.903977 0.864967 -0.364786 7 8 0 -0.511299 0.820193 -0.428360 8 6 0 0.508011 1.220709 1.733657 9 1 0 0.369066 2.292760 1.589599 10 1 0 1.409866 1.051664 2.326595 11 1 0 -0.355237 0.825252 2.269289 12 8 0 2.794848 0.033457 -0.473789 13 6 0 2.023761 2.245008 -0.914154 14 1 0 2.133735 2.951446 -0.083569 15 1 0 2.895517 2.316988 -1.561451 16 1 0 1.109760 2.519216 -1.444926 17 6 0 -2.746363 -0.149101 -0.505696 18 6 0 -3.515148 -0.594190 -1.499297 19 1 0 -4.589134 -0.452155 -1.487140 20 1 0 -3.099226 -1.110332 -2.357254 21 6 0 -3.250272 0.580012 0.707227 22 1 0 -2.792233 1.569506 0.782009 23 1 0 -4.331737 0.703577 0.657900 24 1 0 -3.009062 0.033105 1.622762 25 7 0 2.806471 -2.540359 0.267879 26 1 0 3.577035 -2.754659 0.902259 27 1 0 2.861294 -3.149982 -0.549221 28 1 0 2.827730 -1.514547 -0.032078 29 1 0 1.907623 -2.674372 0.738680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305357 0.000000 3 H 1.093407 2.852681 0.000000 4 O 1.433417 2.252742 2.073430 0.000000 5 O 2.227672 1.442600 2.587314 1.451444 0.000000 6 C 3.421004 1.543762 3.559879 3.548068 2.394941 7 O 1.436670 1.414135 2.071031 2.248849 2.259989 8 C 3.346936 1.518207 4.155987 3.036079 2.453556 9 H 3.830270 2.153010 4.644752 3.855453 3.385390 10 H 4.222549 2.164484 4.931900 3.674446 2.792886 11 H 3.247958 2.131055 4.213747 2.733184 2.631462 12 O 4.089461 2.406372 4.021575 3.968033 2.614424 13 C 4.228425 2.587821 4.365973 4.703054 3.764414 14 H 4.796292 2.912218 5.133770 5.144656 4.214177 15 H 5.058826 3.506583 5.011452 5.535231 4.494944 16 H 3.850246 2.760614 3.975827 4.631611 3.997349 17 C 1.497515 3.530350 2.170423 2.391411 3.561682 18 C 2.425990 4.665214 2.552270 3.388015 4.576162 19 H 3.434959 5.605313 3.635413 4.301573 5.562510 20 H 2.636028 4.889473 2.286801 3.639142 4.675771 21 C 2.562294 3.866007 3.507541 2.996322 4.110671 22 H 2.838273 3.574523 3.822018 3.394858 4.192210 23 H 3.484764 4.944642 4.305923 3.972331 5.168137 24 H 2.853908 3.846852 3.865170 2.728683 3.865116 25 N 4.692416 3.773628 4.516861 3.900141 2.773025 26 H 5.600962 4.453778 5.503572 4.707962 3.540773 27 H 4.971221 4.410829 4.576910 4.320863 3.374006 28 H 4.288953 3.044830 4.144864 3.728068 2.397947 29 H 4.139101 3.468505 4.098761 3.134933 2.216942 6 7 8 9 10 6 C 0.000000 7 O 2.416527 0.000000 8 C 2.545336 2.423576 0.000000 9 H 2.866036 2.648708 1.090574 0.000000 10 H 2.742724 3.366634 1.092471 1.779535 0.000000 11 H 3.470444 2.702164 1.090177 1.772054 1.780488 12 O 1.223496 3.398768 3.392935 3.904669 3.285890 13 C 1.490190 2.948325 3.218321 3.001512 3.507619 14 H 2.117844 3.414282 2.990107 2.519407 3.153101 15 H 2.126858 3.889819 4.214232 4.038893 4.350300 16 H 2.129325 2.558891 3.485916 3.131813 4.058096 17 C 4.761707 2.437422 4.181152 4.478711 5.170875 18 C 5.725659 3.488623 5.470983 5.741330 6.449964 19 H 6.719746 4.400980 6.257227 6.448614 7.265951 20 H 5.736182 3.760974 5.931396 6.260011 6.851611 21 C 5.272258 2.974764 3.948258 4.100207 4.955976 22 H 4.885274 2.688704 3.452377 3.342022 4.506833 23 H 6.321081 3.973576 4.984761 5.048873 5.989300 24 H 5.364726 3.326473 3.713826 4.064344 4.589092 25 N 3.579247 4.773431 4.645110 5.571976 4.369376 26 H 4.184044 5.591474 5.090548 6.019962 4.605806 27 H 4.131621 5.210689 5.463736 6.356823 5.294412 28 H 2.574122 4.093551 3.997567 4.813570 3.762861 29 H 3.707367 4.407396 4.256823 5.269119 4.080757 11 12 13 14 15 11 H 0.000000 12 O 4.251406 0.000000 13 C 4.220149 2.383160 0.000000 14 H 4.031331 3.017284 1.095911 0.000000 15 H 5.240921 2.531335 1.088179 1.779602 0.000000 16 H 4.337180 3.156205 1.091928 1.757452 1.800945 17 C 3.790434 5.544309 5.352820 5.797149 6.247162 18 C 5.118797 6.423523 6.251635 6.818042 7.040983 19 H 5.802448 7.468995 7.164732 7.664951 7.980832 20 H 5.716718 6.292520 6.291728 7.003682 6.951027 21 C 3.298698 6.183608 5.763377 5.936042 6.777516 22 H 2.950401 5.928909 5.150444 5.188848 6.196858 23 H 4.292310 7.246930 6.726048 6.885130 7.730577 24 H 2.843990 6.170972 6.054565 6.154400 7.086564 25 N 5.032830 2.678570 4.990949 5.544006 5.191166 26 H 5.490656 3.206075 5.541542 5.967797 5.679432 27 H 5.838883 3.185026 5.471797 6.162272 5.559996 28 H 4.571896 1.610126 3.944449 4.519886 4.126044 29 H 4.439669 3.096706 5.190920 5.690083 5.583925 16 17 18 19 20 16 H 0.000000 17 C 4.782443 0.000000 18 C 5.575484 1.332807 0.000000 19 H 6.427148 2.109710 1.083406 0.000000 20 H 5.632187 2.115831 1.084197 1.846652 0.000000 21 C 5.234708 1.502236 2.513495 2.770048 3.503016 22 H 4.592031 2.148000 3.226227 3.530581 4.138931 23 H 6.109690 2.143461 2.646604 2.450135 3.728338 24 H 5.705800 2.152334 3.224418 3.521873 4.141993 25 N 5.604626 6.095120 6.846411 7.882617 6.619181 26 H 6.277777 6.982595 7.793212 8.814594 7.609251 27 H 6.000831 6.360267 6.934964 7.979151 6.554156 28 H 4.606388 5.758409 6.575096 7.632546 6.379549 29 H 5.690174 5.439214 6.224318 7.218058 6.090941 21 22 23 24 25 21 C 0.000000 22 H 1.092928 0.000000 23 H 1.089618 1.770680 0.000000 24 H 1.093386 1.764768 1.769169 0.000000 25 N 6.827435 6.964252 7.850429 6.502218 0.000000 26 H 7.600671 7.699380 8.635264 7.188006 1.020849 27 H 7.269303 7.483857 8.249046 7.022153 1.020931 28 H 6.471156 6.462052 7.526893 6.261139 1.068979 29 H 6.098843 6.332537 7.095539 5.682061 1.023495 26 27 28 29 26 H 0.000000 27 H 1.665941 0.000000 28 H 1.724042 1.715579 0.000000 29 H 1.679328 1.671641 1.669090 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.41D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299744 0.417370 -0.521434 2 6 0 -0.594191 -0.535524 0.383924 3 1 0 1.044110 0.861984 -1.487098 4 8 0 0.786255 1.238237 0.535538 5 8 0 -0.625160 0.902890 0.489277 6 6 0 -1.837405 -0.944276 -0.434943 7 8 0 0.574445 -0.812565 -0.362611 8 6 0 -0.552718 -1.202428 1.747182 9 1 0 -0.367992 -2.271588 1.637068 10 1 0 -1.492573 -1.053486 2.283824 11 1 0 0.263819 -0.763955 2.321199 12 8 0 -2.749311 -0.148521 -0.614230 13 6 0 -1.876651 -2.339532 -0.956849 14 1 0 -2.009210 -3.031069 -0.117072 15 1 0 -2.706667 -2.457592 -1.650584 16 1 0 -0.924543 -2.591729 -1.428223 17 6 0 2.774675 0.235926 -0.336475 18 6 0 3.583135 0.686869 -1.295338 19 1 0 4.658986 0.584530 -1.218927 20 1 0 3.199281 1.168439 -2.187656 21 6 0 3.233419 -0.447388 0.920247 22 1 0 2.807027 -1.451094 0.992743 23 1 0 4.319615 -0.532355 0.935268 24 1 0 2.920828 0.110344 1.807216 25 7 0 -2.894338 2.438846 0.063438 26 1 0 -3.707180 2.638718 0.647794 27 1 0 -2.923562 3.027924 -0.769888 28 1 0 -2.862119 1.406590 -0.212470 29 1 0 -2.029332 2.615989 0.581055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1614126 0.5067915 0.4357676 Leave Link 202 at Fri Aug 2 20:38:41 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3435065077 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0451002684 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2984062393 Hartrees. Leave Link 301 at Fri Aug 2 20:38:41 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:38:53 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:38:55 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001670 0.000125 -0.000265 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140113160963 Leave Link 401 at Fri Aug 2 20:39:13 2024, MaxMem= 262144000 cpu: 18.4 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043238902861 DIIS: error= 4.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043238902861 IErMin= 1 ErrMin= 4.13D-04 ErrMax= 4.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=2.15D-02 OVMax= 3.17D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.89D-04 CP: 1.00D+00 E= -670.043397271637 Delta-E= -0.000158368776 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043397271637 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.104D+01 Coeff: -0.440D-01 0.104D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=5.54D-03 DE=-1.58D-04 OVMax= 4.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 1.06D+00 E= -670.043396271106 Delta-E= 0.000001000531 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043397271637 IErMin= 2 ErrMin= 5.45D-05 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 2.00D-06 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: -0.430D-01 0.670D+00 0.373D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: -0.212D-01 0.637D+00 0.384D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.25D-03 DE= 1.00D-06 OVMax= 3.62D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 1.06D+00 6.03D-01 E= -670.043399521500 Delta-E= -0.000003250395 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043399521500 IErMin= 4 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.173D+00 0.208D+00 0.632D+00 Coeff: -0.133D-01 0.173D+00 0.208D+00 0.632D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=8.57D-04 DE=-3.25D-06 OVMax= 9.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.93D-06 CP: 1.00D+00 1.05D+00 6.65D-01 6.63D-01 E= -670.043399663820 Delta-E= -0.000000142320 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043399663820 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 2.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.282D-01 0.872D-01 0.405D+00 0.483D+00 Coeff: -0.329D-02 0.282D-01 0.872D-01 0.405D+00 0.483D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=2.72D-04 DE=-1.42D-07 OVMax= 3.03D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.75D-07 CP: 1.00D+00 1.06D+00 6.63D-01 7.13D-01 6.40D-01 E= -670.043399690159 Delta-E= -0.000000026339 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043399690159 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 3.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.966D-02 0.181D-01 0.133D+00 0.255D+00 0.603D+00 Coeff: 0.272D-04-0.966D-02 0.181D-01 0.133D+00 0.255D+00 0.603D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.70D-07 MaxDP=3.46D-05 DE=-2.63D-08 OVMax= 9.58D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.06D+00 6.71D-01 7.38D-01 6.62D-01 CP: 6.34D-01 E= -670.043399691891 Delta-E= -0.000000001732 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043399691891 IErMin= 7 ErrMin= 4.63D-07 ErrMax= 4.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.775D-02 0.288D-02 0.396D-01 0.946D-01 0.307D+00 Coeff-Com: 0.563D+00 Coeff: 0.270D-03-0.775D-02 0.288D-02 0.396D-01 0.946D-01 0.307D+00 Coeff: 0.563D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.96D-05 DE=-1.73D-09 OVMax= 4.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 1.06D+00 6.72D-01 7.37D-01 6.67D-01 CP: 6.37D-01 7.57D-01 E= -670.043399692029 Delta-E= -0.000000000138 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043399692029 IErMin= 8 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.329D-02 0.168D-04 0.940D-02 0.264D-01 0.106D+00 Coeff-Com: 0.286D+00 0.575D+00 Coeff: 0.144D-03-0.329D-02 0.168D-04 0.940D-02 0.264D-01 0.106D+00 Coeff: 0.286D+00 0.575D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=5.23D-06 DE=-1.38D-10 OVMax= 2.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.06D+00 6.72D-01 7.37D-01 6.66D-01 CP: 6.53D-01 7.80D-01 8.85D-01 E= -670.043399692054 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043399692054 IErMin= 9 ErrMin= 9.93D-08 ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-04-0.690D-03-0.408D-03-0.628D-03 0.226D-03 0.134D-01 Coeff-Com: 0.814D-01 0.367D+00 0.540D+00 Coeff: 0.414D-04-0.690D-03-0.408D-03-0.628D-03 0.226D-03 0.134D-01 Coeff: 0.814D-01 0.367D+00 0.540D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.04D-06 DE=-2.43D-11 OVMax= 7.40D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.06D+00 6.73D-01 7.36D-01 6.67D-01 CP: 6.56D-01 7.89D-01 9.18D-01 8.90D-01 E= -670.043399692049 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -670.043399692054 IErMin=10 ErrMin= 3.42D-08 ErrMax= 3.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 4.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.960D-07 0.144D-03-0.201D-03-0.168D-02-0.377D-02-0.911D-02 Coeff-Com: -0.917D-03 0.111D+00 0.309D+00 0.596D+00 Coeff: 0.960D-07 0.144D-03-0.201D-03-0.168D-02-0.377D-02-0.911D-02 Coeff: -0.917D-03 0.111D+00 0.309D+00 0.596D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=1.12D-06 DE= 5.00D-12 OVMax= 1.80D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 2.65D-09 CP: 1.00D+00 1.06D+00 6.72D-01 7.37D-01 6.67D-01 CP: 6.52D-01 7.98D-01 9.44D-01 8.65D-01 7.22D-01 E= -670.043399692042 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -670.043399692054 IErMin=11 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-14 BMatP= 4.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-05 0.144D-03-0.893D-04-0.992D-03-0.236D-02-0.677D-02 Coeff-Com: -0.698D-02 0.415D-01 0.155D+00 0.369D+00 0.451D+00 Coeff: -0.310D-05 0.144D-03-0.893D-04-0.992D-03-0.236D-02-0.677D-02 Coeff: -0.698D-02 0.415D-01 0.155D+00 0.369D+00 0.451D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.18D-09 MaxDP=3.65D-08 DE= 7.05D-12 OVMax= 1.06D-07 SCF Done: E(RB3LYP) = -670.043399692 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0039 KE= 6.674660205407D+02 PE=-3.365485256792D+03 EE= 1.121677430320D+03 Leave Link 502 at Fri Aug 2 20:44:34 2024, MaxMem= 262144000 cpu: 319.6 elap: 321.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:44:38 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:44:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:46:00 2024, MaxMem= 262144000 cpu: 80.9 elap: 81.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.97920791D+00 1.85911463D+00 2.23444104D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039640 0.000020123 -0.000085246 2 6 -0.000096262 -0.000192209 0.000015977 3 1 0.000009459 -0.000000458 0.000011299 4 8 -0.000201245 -0.000051621 0.000069070 5 8 0.000232996 0.000147705 -0.000058226 6 6 0.000183058 0.000079674 0.000069780 7 8 0.000057290 0.000031666 0.000069802 8 6 -0.000041702 0.000030545 -0.000033074 9 1 0.000009476 -0.000018606 -0.000004379 10 1 -0.000005013 -0.000004608 0.000003775 11 1 0.000007162 -0.000009242 0.000017113 12 8 -0.000246324 0.000024440 -0.000058425 13 6 0.000032574 0.000059154 -0.000009955 14 1 -0.000034503 -0.000029141 -0.000013106 15 1 -0.000012730 -0.000024851 -0.000001812 16 1 -0.000001655 -0.000002936 -0.000035018 17 6 0.000001655 0.000039239 0.000111673 18 6 -0.000035090 0.000015899 -0.000031549 19 1 0.000017954 -0.000008013 -0.000004471 20 1 -0.000002767 0.000010255 0.000013976 21 6 0.000021094 -0.000062914 -0.000039419 22 1 -0.000007202 0.000007724 -0.000008453 23 1 0.000000059 -0.000005645 -0.000010562 24 1 0.000008207 0.000019477 -0.000013102 25 7 0.000234178 0.000064864 -0.000094008 26 1 -0.000055983 -0.000011934 0.000013346 27 1 -0.000019039 -0.000015107 -0.000009933 28 1 -0.000029564 -0.000164164 0.000066242 29 1 -0.000065724 0.000050685 0.000048684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246324 RMS 0.000072170 Leave Link 716 at Fri Aug 2 20:46:01 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000177720 RMS 0.000039884 Search for a local minimum. Step number 20 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39884D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.63D-06 DEPred=-1.30D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 2.0182D+00 1.4565D-01 Trust test= 1.26D+00 RLast= 4.86D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00047 0.00165 0.00280 0.00393 0.00424 Eigenvalues --- 0.00632 0.00773 0.01377 0.01661 0.01965 Eigenvalues --- 0.02265 0.02679 0.03114 0.03119 0.03376 Eigenvalues --- 0.05527 0.05621 0.05872 0.06076 0.06463 Eigenvalues --- 0.07325 0.07341 0.07559 0.07699 0.07974 Eigenvalues --- 0.08805 0.10053 0.10175 0.10622 0.11159 Eigenvalues --- 0.14903 0.15845 0.15958 0.15989 0.15993 Eigenvalues --- 0.15998 0.16001 0.16002 0.16012 0.16030 Eigenvalues --- 0.16042 0.16209 0.16332 0.16394 0.16580 Eigenvalues --- 0.16917 0.20714 0.21550 0.23130 0.24721 Eigenvalues --- 0.25051 0.25522 0.28414 0.28722 0.30996 Eigenvalues --- 0.32671 0.33875 0.33934 0.34739 0.34893 Eigenvalues --- 0.34940 0.34964 0.35108 0.35130 0.35206 Eigenvalues --- 0.35313 0.35359 0.35475 0.35943 0.36479 Eigenvalues --- 0.36578 0.38392 0.41318 0.42397 0.43757 Eigenvalues --- 0.44115 0.44158 0.47316 0.61364 0.74047 Eigenvalues --- 0.99223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.68571201D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.63D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3025858293D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.97D-06 Info= 0 Equed=N FErr= 9.90D-13 BErr= 3.94D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19715 0.36135 -0.55850 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00473810 RMS(Int)= 0.00002195 Iteration 2 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ITry= 1 IFail=0 DXMaxC= 2.81D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06624 -0.00001 -0.00004 -0.00002 -0.00006 2.06618 R2 2.70876 0.00003 0.00011 0.00009 0.00020 2.70897 R3 2.71491 -0.00003 0.00009 -0.00008 0.00001 2.71492 R4 2.82989 -0.00000 0.00001 -0.00002 -0.00001 2.82988 R5 2.72612 -0.00011 0.00018 -0.00018 0.00001 2.72613 R6 2.91729 0.00000 -0.00010 0.00010 0.00001 2.91729 R7 2.67233 -0.00008 -0.00016 -0.00002 -0.00018 2.67215 R8 2.86900 -0.00001 0.00021 -0.00009 0.00012 2.86911 R9 2.74283 0.00018 -0.00016 0.00035 0.00019 2.74302 R10 2.31207 -0.00010 0.00009 -0.00009 0.00000 2.31207 R11 2.81605 0.00002 -0.00001 0.00007 0.00007 2.81612 R12 2.06089 -0.00002 0.00001 -0.00002 -0.00000 2.06088 R13 2.06447 -0.00000 0.00001 0.00001 0.00002 2.06450 R14 2.06014 0.00001 0.00000 0.00001 0.00001 2.06015 R15 3.04270 0.00008 0.00067 0.00119 0.00187 3.04456 R16 2.07097 -0.00003 -0.00007 -0.00004 -0.00011 2.07086 R17 2.05636 -0.00001 -0.00005 -0.00001 -0.00006 2.05630 R18 2.06344 0.00002 0.00015 0.00001 0.00016 2.06361 R19 2.51864 0.00002 0.00004 0.00003 0.00007 2.51871 R20 2.83882 -0.00009 0.00006 -0.00012 -0.00005 2.83876 R21 2.04734 -0.00002 0.00004 -0.00002 0.00002 2.04736 R22 2.04884 -0.00002 0.00004 -0.00002 0.00003 2.04886 R23 2.06534 0.00000 0.00001 0.00002 0.00002 2.06536 R24 2.05908 -0.00000 0.00003 0.00000 0.00003 2.05911 R25 2.06620 -0.00002 0.00002 -0.00003 -0.00001 2.06619 R26 1.92912 -0.00003 0.00001 -0.00004 -0.00003 1.92910 R27 1.92928 0.00002 0.00004 0.00001 0.00005 1.92933 R28 2.02008 -0.00010 -0.00010 -0.00032 -0.00042 2.01966 R29 1.93412 0.00007 -0.00008 0.00012 0.00004 1.93416 A1 1.91199 0.00001 0.00012 -0.00007 0.00006 1.91205 A2 1.90469 -0.00000 -0.00009 0.00010 0.00001 1.90470 A3 1.96993 0.00000 -0.00006 0.00007 0.00001 1.96994 A4 1.80071 0.00000 0.00002 -0.00005 -0.00003 1.80068 A5 1.90830 -0.00001 -0.00018 -0.00001 -0.00018 1.90812 A6 1.96043 -0.00000 0.00020 -0.00006 0.00013 1.96056 A7 1.86028 -0.00005 -0.00001 -0.00012 -0.00013 1.86015 A8 1.82516 0.00005 -0.00009 0.00012 0.00003 1.82519 A9 1.95304 0.00000 -0.00017 0.00012 -0.00004 1.95300 A10 1.91093 -0.00006 0.00071 -0.00037 0.00034 1.91127 A11 1.96275 0.00008 -0.00058 0.00035 -0.00024 1.96251 A12 1.94486 -0.00003 0.00018 -0.00012 0.00006 1.94492 A13 1.76454 -0.00007 0.00033 -0.00025 0.00008 1.76462 A14 1.78424 -0.00002 0.00009 -0.00005 0.00003 1.78427 A15 2.10104 -0.00008 -0.00015 -0.00015 -0.00030 2.10074 A16 2.04305 0.00006 0.00014 0.00012 0.00026 2.04331 A17 2.13887 0.00002 0.00000 0.00005 0.00005 2.13892 A18 1.88373 0.00001 0.00026 -0.00007 0.00019 1.88392 A19 1.92262 -0.00001 -0.00007 0.00000 -0.00007 1.92255 A20 1.93660 0.00000 0.00010 -0.00000 0.00010 1.93669 A21 1.89292 0.00001 -0.00002 0.00004 0.00003 1.89295 A22 1.90602 0.00000 -0.00006 -0.00002 -0.00008 1.90593 A23 1.89716 0.00001 0.00001 0.00005 0.00006 1.89722 A24 1.90804 -0.00001 0.00003 -0.00007 -0.00004 1.90800 A25 2.27028 0.00018 -0.00071 0.00065 -0.00007 2.27022 A26 1.90247 -0.00001 0.00077 0.00002 0.00080 1.90327 A27 1.92298 -0.00003 0.00013 -0.00014 -0.00001 1.92297 A28 1.92248 0.00001 -0.00085 0.00000 -0.00084 1.92163 A29 1.90477 0.00003 0.00073 0.00014 0.00086 1.90563 A30 1.86557 0.00001 -0.00072 0.00009 -0.00063 1.86494 A31 1.94423 -0.00001 -0.00005 -0.00010 -0.00015 1.94408 A32 2.05735 -0.00002 -0.00009 -0.00005 -0.00014 2.05721 A33 2.04790 0.00003 0.00011 0.00007 0.00018 2.04807 A34 2.17793 -0.00002 -0.00001 -0.00002 -0.00004 2.17789 A35 2.11724 0.00001 0.00004 0.00004 0.00007 2.11731 A36 2.12661 -0.00001 -0.00005 -0.00003 -0.00008 2.12653 A37 2.03933 -0.00000 0.00001 -0.00001 0.00000 2.03933 A38 1.93273 -0.00000 0.00005 -0.00002 0.00003 1.93276 A39 1.92988 -0.00002 -0.00001 -0.00005 -0.00005 1.92983 A40 1.93832 0.00001 0.00000 0.00009 0.00009 1.93841 A41 1.89271 0.00000 -0.00004 -0.00003 -0.00007 1.89264 A42 1.87875 -0.00000 0.00005 -0.00004 0.00002 1.87877 A43 1.88977 0.00001 -0.00006 0.00005 -0.00001 1.88975 A44 1.90866 0.00002 -0.00003 0.00019 0.00016 1.90881 A45 1.93993 0.00006 0.00019 0.00028 0.00047 1.94040 A46 1.92790 -0.00002 0.00027 -0.00000 0.00027 1.92817 A47 1.92556 0.00003 -0.00045 0.00012 -0.00033 1.92523 A48 1.91466 0.00002 -0.00033 -0.00010 -0.00043 1.91423 A49 1.84646 -0.00011 0.00035 -0.00051 -0.00016 1.84631 A50 3.10172 0.00003 -0.00089 -0.00096 -0.00185 3.09987 A51 3.15080 0.00002 -0.00061 0.00108 0.00047 3.15127 D1 1.32393 -0.00000 0.00091 -0.00046 0.00045 1.32438 D2 -0.70277 -0.00000 0.00095 -0.00052 0.00042 -0.70235 D3 -2.79207 0.00000 0.00079 -0.00042 0.00037 -2.79170 D4 -1.67386 0.00003 -0.00121 0.00079 -0.00042 -1.67427 D5 0.35804 0.00003 -0.00109 0.00073 -0.00036 0.35768 D6 2.41106 0.00002 -0.00120 0.00067 -0.00053 2.41053 D7 0.06294 -0.00000 0.00020 -0.00021 -0.00001 0.06293 D8 -3.07577 0.00000 0.00019 -0.00003 0.00016 -3.07560 D9 -2.06987 -0.00001 0.00021 -0.00017 0.00005 -2.06982 D10 1.07461 -0.00000 0.00020 0.00002 0.00022 1.07483 D11 2.22533 -0.00000 0.00018 -0.00007 0.00012 2.22545 D12 -0.91337 0.00000 0.00017 0.00011 0.00029 -0.91308 D13 -2.59612 0.00004 -0.00088 0.00059 -0.00029 -2.59641 D14 -0.57293 -0.00003 -0.00012 0.00017 0.00005 -0.57289 D15 1.53472 -0.00002 -0.00005 0.00017 0.00012 1.53484 D16 -0.26386 0.00001 -0.00495 0.00069 -0.00425 -0.26811 D17 2.90016 -0.00004 -0.00447 -0.00029 -0.00476 2.89539 D18 -2.22870 0.00000 -0.00517 0.00080 -0.00438 -2.23307 D19 0.93532 -0.00004 -0.00470 -0.00019 -0.00489 0.93043 D20 1.88243 0.00002 -0.00552 0.00098 -0.00454 1.87788 D21 -1.23674 -0.00002 -0.00505 -0.00000 -0.00506 -1.24180 D22 0.13718 0.00002 0.00071 -0.00052 0.00019 0.13738 D23 2.12483 -0.00004 0.00097 -0.00077 0.00021 2.12504 D24 -1.97590 -0.00001 0.00087 -0.00067 0.00019 -1.97571 D25 -2.98244 -0.00002 0.00162 -0.00025 0.00137 -2.98107 D26 1.18791 -0.00002 0.00167 -0.00022 0.00145 1.18936 D27 -0.90808 -0.00001 0.00158 -0.00016 0.00142 -0.90665 D28 1.20741 -0.00001 0.00216 -0.00042 0.00174 1.20915 D29 -0.90542 -0.00001 0.00221 -0.00039 0.00182 -0.90360 D30 -3.00141 -0.00000 0.00212 -0.00033 0.00179 -2.99961 D31 -0.94582 0.00002 0.00152 -0.00010 0.00142 -0.94440 D32 -3.05865 0.00003 0.00157 -0.00007 0.00150 -3.05715 D33 1.12855 0.00003 0.00148 -0.00001 0.00147 1.13002 D34 0.79246 0.00001 -0.00047 0.00018 -0.00028 0.79217 D35 0.09261 -0.00007 0.00523 -0.00205 0.00318 0.09578 D36 -3.07268 -0.00003 0.00473 -0.00101 0.00372 -3.06896 D37 1.21905 0.00000 -0.01078 0.00013 -0.01064 1.20841 D38 -2.97443 0.00002 -0.00932 0.00023 -0.00909 -2.98352 D39 -0.82263 -0.00000 -0.00987 0.00001 -0.00987 -0.83249 D40 -1.89959 -0.00004 -0.01029 -0.00087 -0.01116 -1.91076 D41 0.19011 -0.00002 -0.00884 -0.00077 -0.00961 0.18050 D42 2.34191 -0.00004 -0.00939 -0.00100 -0.01039 2.33153 D43 -2.15956 0.00004 -0.00590 -0.00024 -0.00614 -2.16571 D44 1.98747 -0.00004 -0.00587 -0.00131 -0.00717 1.98030 D45 -0.07143 -0.00002 -0.00510 -0.00079 -0.00589 -0.07732 D46 -3.14125 0.00000 0.00002 0.00001 0.00003 -3.14122 D47 -0.00374 0.00000 0.00006 0.00003 0.00008 -0.00366 D48 -0.00278 -0.00000 0.00003 -0.00018 -0.00016 -0.00294 D49 3.13473 -0.00000 0.00007 -0.00017 -0.00010 3.13462 D50 1.03044 0.00001 -0.00047 0.00108 0.00061 1.03105 D51 3.12884 0.00000 -0.00049 0.00100 0.00051 3.12935 D52 -1.05597 0.00001 -0.00057 0.00109 0.00051 -1.05546 D53 -2.10804 0.00002 -0.00048 0.00128 0.00080 -2.10725 D54 -0.00964 0.00001 -0.00050 0.00119 0.00069 -0.00895 D55 2.08873 0.00001 -0.00058 0.00128 0.00070 2.08943 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.028053 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-7.963296D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:48:05 2024, MaxMem= 262144000 cpu: 123.8 elap: 124.3 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271208 -0.385463 -0.603030 2 6 0 0.602577 0.519430 0.389523 3 1 0 -0.978444 -0.860206 -1.543444 4 8 0 -0.848417 -1.200522 0.497839 5 8 0 0.574792 -0.916470 0.525626 6 6 0 1.904445 0.865294 -0.364619 7 8 0 -0.511061 0.821010 -0.428014 8 6 0 0.508849 1.217631 1.734466 9 1 0 0.368559 2.289755 1.592288 10 1 0 1.411467 1.048726 2.326303 11 1 0 -0.353407 0.820266 2.270301 12 8 0 2.796816 0.035041 -0.470912 13 6 0 2.022238 2.244243 -0.917244 14 1 0 2.118890 2.954655 -0.088471 15 1 0 2.899793 2.318800 -1.556309 16 1 0 1.111851 2.510813 -1.458197 17 6 0 -2.746508 -0.147639 -0.505740 18 6 0 -3.515930 -0.590808 -1.499752 19 1 0 -4.589909 -0.448698 -1.486793 20 1 0 -3.100482 -1.105459 -2.358853 21 6 0 -3.249660 0.579448 0.708677 22 1 0 -2.791981 1.569040 0.784561 23 1 0 -4.331222 0.702698 0.660368 24 1 0 -3.007557 0.031305 1.623229 25 7 0 2.807413 -2.539509 0.270808 26 1 0 3.578791 -2.755955 0.903444 27 1 0 2.858714 -3.149057 -0.546609 28 1 0 2.830293 -1.513981 -0.029211 29 1 0 1.909096 -2.671423 0.743257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305442 0.000000 3 H 1.093375 2.852960 0.000000 4 O 1.433523 2.252854 2.073538 0.000000 5 O 2.227902 1.442604 2.587809 1.451544 0.000000 6 C 3.421404 1.543765 3.560621 3.548194 2.394827 7 O 1.436674 1.414039 2.071018 2.248912 2.259943 8 C 3.346999 1.518269 4.156216 3.036261 2.453575 9 H 3.829498 2.153013 4.644296 3.854982 3.385290 10 H 4.223108 2.164619 4.932609 3.675523 2.793647 11 H 3.248411 2.131135 4.214179 2.733174 2.630912 12 O 4.091833 2.406172 4.025466 3.968982 2.614546 13 C 4.226213 2.588060 4.362777 4.702077 3.763918 14 H 4.786849 2.908265 5.124801 5.139471 4.212715 15 H 5.061524 3.507306 5.014675 5.536626 4.495226 16 H 3.846908 2.763880 3.967413 4.630631 3.996281 17 C 1.497510 3.530276 2.170399 2.391335 3.561720 18 C 2.425913 4.665199 2.552120 3.387883 4.576266 19 H 3.434939 5.605331 3.635275 4.301484 5.562622 20 H 2.635821 4.889425 2.286501 3.638891 4.675850 21 C 2.562402 3.865901 3.507574 2.996450 4.110683 22 H 2.838705 3.575020 3.822271 3.395604 4.192848 23 H 3.484818 4.944625 4.305877 3.972228 5.168059 24 H 2.853915 3.846214 3.865217 2.728697 3.864742 25 N 4.694535 3.772599 4.521535 3.899939 2.771964 26 H 5.604569 4.455346 5.509040 4.709996 3.542663 27 H 4.969596 4.407300 4.577805 4.316304 3.369040 28 H 4.292450 3.045129 4.150518 3.729469 2.398363 29 H 4.141550 3.466073 4.104558 3.134909 2.215308 6 7 8 9 10 6 C 0.000000 7 O 2.416743 0.000000 8 C 2.545189 2.423601 0.000000 9 H 2.866622 2.648125 1.090572 0.000000 10 H 2.741849 3.366635 1.092484 1.779491 0.000000 11 H 3.470263 2.702917 1.090185 1.772099 1.780480 12 O 1.223497 3.400241 3.390724 3.903456 3.281945 13 C 1.490225 2.946616 3.221156 3.005741 3.510399 14 H 2.118413 3.403582 2.988743 2.516089 3.156604 15 H 2.126858 3.892345 4.214070 4.040007 4.347745 16 H 2.128815 2.559405 3.497003 3.147509 4.068158 17 C 4.762070 2.437528 4.180889 4.477305 5.171123 18 C 5.726187 3.488709 5.470782 5.740001 6.450272 19 H 6.720303 4.401155 6.257035 6.447191 7.266257 20 H 5.736735 3.760920 5.931212 6.258853 6.851926 21 C 5.272425 2.974953 3.947899 4.098467 4.956111 22 H 4.885928 2.689328 3.452722 3.340789 4.507402 23 H 6.321438 3.973941 4.984488 5.047293 5.989454 24 H 5.364218 3.326217 3.712795 4.061984 4.588816 25 N 3.579357 4.774276 4.641313 5.569211 4.364534 26 H 4.186270 5.594135 5.089649 6.019908 4.604065 27 H 4.130225 5.208731 5.458309 6.352672 5.288623 28 H 2.575003 4.095836 3.995167 4.812255 3.758853 29 H 3.706180 4.407507 4.250638 5.263782 4.073472 11 12 13 14 15 11 H 0.000000 12 O 4.249086 0.000000 13 C 4.222777 2.383224 0.000000 14 H 4.028855 3.021588 1.095852 0.000000 15 H 5.241361 2.530662 1.088147 1.780076 0.000000 16 H 4.348175 3.153298 1.092014 1.757063 1.800897 17 C 3.790802 5.546443 5.350829 5.785364 6.250418 18 C 5.119178 6.426582 6.248851 6.805381 7.044893 19 H 5.802928 7.471929 7.162178 7.651542 7.984955 20 H 5.716984 6.296284 6.288164 6.991495 6.955065 21 C 3.299234 6.184471 5.762645 5.924389 6.780212 22 H 2.952073 5.929926 5.150607 5.176753 6.199847 23 H 4.292869 7.248068 6.725450 6.872846 7.733888 24 H 2.843532 6.170590 6.053919 6.144619 7.087939 25 N 5.027608 2.679285 4.991217 5.548782 5.191345 26 H 5.488154 3.207802 5.544343 5.977146 5.680191 27 H 5.831658 3.185599 5.470351 6.165430 5.560454 28 H 4.568633 1.611114 3.945351 4.525297 4.126387 29 H 4.432006 3.096320 5.189781 5.691092 5.583172 16 17 18 19 20 16 H 0.000000 17 C 4.781367 0.000000 18 C 5.571188 1.332842 0.000000 19 H 6.424141 2.109793 1.083418 0.000000 20 H 5.624265 2.115832 1.084212 1.846677 0.000000 21 C 5.239112 1.502207 2.513476 2.770097 3.502985 22 H 4.599653 2.148006 3.226009 3.530277 4.138740 23 H 6.114298 2.143409 2.646503 2.450088 3.728250 24 H 5.710750 2.152365 3.224667 3.522283 4.142202 25 N 5.600906 6.096729 6.849597 7.885494 6.623809 26 H 6.277100 6.985594 7.797325 8.818408 7.614421 27 H 5.993051 6.358356 6.934637 7.978587 6.555344 28 H 4.603695 5.761482 6.579459 7.636672 6.384999 29 H 5.686613 5.440968 6.228238 7.221544 6.096819 21 22 23 24 25 21 C 0.000000 22 H 1.092941 0.000000 23 H 1.089633 1.770659 0.000000 24 H 1.093380 1.764785 1.769169 0.000000 25 N 6.826987 6.964003 7.850081 6.500154 0.000000 26 H 7.602012 7.701069 8.636532 7.187968 1.020834 27 H 7.265654 7.480830 8.245483 7.016839 1.020957 28 H 6.472461 6.463529 7.528378 6.260907 1.068758 29 H 6.097715 6.331142 7.094585 5.679134 1.023514 26 27 28 29 26 H 0.000000 27 H 1.666042 0.000000 28 H 1.724122 1.715222 0.000000 29 H 1.679490 1.671425 1.668826 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.96D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300315 0.415636 -0.523134 2 6 0 -0.594220 -0.534147 0.384452 3 1 0 1.045652 0.856470 -1.490750 4 8 0 0.785749 1.240615 0.530250 5 8 0 -0.625635 0.904647 0.484404 6 6 0 -1.837126 -0.946126 -0.433270 7 8 0 0.574881 -0.813690 -0.360239 8 6 0 -0.553544 -1.195905 1.750308 9 1 0 -0.367080 -2.265182 1.644367 10 1 0 -1.494326 -1.046486 2.285213 11 1 0 0.261549 -0.754043 2.323793 12 8 0 -2.750931 -0.152380 -0.611799 13 6 0 -1.873461 -2.341364 -0.955535 14 1 0 -1.992445 -3.034780 -0.115352 15 1 0 -2.709375 -2.463780 -1.641340 16 1 0 -0.924383 -2.586843 -1.436665 17 6 0 2.775070 0.235175 -0.335876 18 6 0 3.584364 0.682632 -1.295717 19 1 0 4.660185 0.580862 -1.217959 20 1 0 3.201175 1.160731 -2.190202 21 6 0 3.232802 -0.443367 0.923763 22 1 0 2.807125 -1.447169 0.999273 23 1 0 4.319057 -0.527484 0.940312 24 1 0 2.918808 0.117197 1.808441 25 7 0 -2.896310 2.437058 0.060688 26 1 0 -3.710212 2.639825 0.642540 27 1 0 -2.921992 3.024487 -0.773950 28 1 0 -2.865175 1.404483 -0.213286 29 1 0 -2.032096 2.613547 0.579888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1619649 0.5066390 0.4357563 Leave Link 202 at Fri Aug 2 20:48:06 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3388370453 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450995196 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2937375257 Hartrees. Leave Link 301 at Fri Aug 2 20:48:07 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:48:19 2024, MaxMem= 262144000 cpu: 12.2 elap: 12.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:48:21 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001115 0.000110 -0.000192 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140121489528 Leave Link 401 at Fri Aug 2 20:48:39 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043344378278 DIIS: error= 2.45D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043344378278 IErMin= 1 ErrMin= 2.45D-04 ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-05 BMatP= 3.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=8.93D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -670.043399752845 Delta-E= -0.000055374566 Rises=F Damp=F DIIS: error= 3.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043399752845 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-07 BMatP= 3.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.104D+01 Coeff: -0.357D-01 0.104D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=2.79D-03 DE=-5.54D-05 OVMax= 3.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.05D+00 E= -670.043398974409 Delta-E= 0.000000778436 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043399752845 IErMin= 2 ErrMin= 3.15D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 8.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.684D+00 0.359D+00 Coeff: -0.432D-01 0.684D+00 0.359D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.08D-03 DE= 7.78D-07 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.67D-06 CP: 1.00D+00 1.05D+00 5.10D-01 E= -670.043400658196 Delta-E= -0.000001683788 Rises=F Damp=F DIIS: error= 8.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043400658196 IErMin= 4 ErrMin= 8.03D-06 ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 8.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.210D+00 0.164D+00 0.641D+00 Coeff: -0.149D-01 0.210D+00 0.164D+00 0.641D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=5.09D-04 DE=-1.68D-06 OVMax= 4.32D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.04D+00 5.64D-01 7.16D-01 E= -670.043400684169 Delta-E= -0.000000025973 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043400684169 IErMin= 5 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 4.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.364D-01 0.526D-01 0.398D+00 0.516D+00 Coeff: -0.329D-02 0.364D-01 0.526D-01 0.398D+00 0.516D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.70D-04 DE=-2.60D-08 OVMax= 1.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.06D-07 CP: 1.00D+00 1.04D+00 5.57D-01 7.59D-01 6.63D-01 E= -670.043400692771 Delta-E= -0.000000008602 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043400692771 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-10 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-04-0.528D-02 0.852D-02 0.139D+00 0.278D+00 0.580D+00 Coeff: -0.941D-04-0.528D-02 0.852D-02 0.139D+00 0.278D+00 0.580D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.40D-07 MaxDP=1.94D-05 DE=-8.60D-09 OVMax= 5.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.04D+00 5.62D-01 7.86D-01 6.91D-01 CP: 6.40D-01 E= -670.043400693446 Delta-E= -0.000000000675 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043400693446 IErMin= 7 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-11 BMatP= 8.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.618D-02 0.136D-03 0.414D-01 0.103D+00 0.295D+00 Coeff-Com: 0.566D+00 Coeff: 0.219D-03-0.618D-02 0.136D-03 0.414D-01 0.103D+00 0.295D+00 Coeff: 0.566D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.60D-08 MaxDP=9.53D-06 DE=-6.75D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.00D+00 1.04D+00 5.63D-01 7.86D-01 6.96D-01 CP: 6.47D-01 6.51D-01 E= -670.043400693487 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043400693487 IErMin= 8 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-12 BMatP= 6.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.300D-02-0.630D-03 0.109D-01 0.317D-01 0.110D+00 Coeff-Com: 0.300D+00 0.551D+00 Coeff: 0.132D-03-0.300D-02-0.630D-03 0.109D-01 0.317D-01 0.110D+00 Coeff: 0.300D+00 0.551D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.55D-06 DE=-4.07D-11 OVMax= 1.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.04D+00 5.63D-01 7.86D-01 6.96D-01 CP: 6.60D-01 6.71D-01 7.76D-01 E= -670.043400693500 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043400693500 IErMin= 9 ErrMin= 5.85D-08 ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 6.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.834D-03-0.373D-03 0.345D-03 0.319D-02 0.204D-01 Coeff-Com: 0.963D-01 0.353D+00 0.527D+00 Coeff: 0.448D-04-0.834D-03-0.373D-03 0.345D-03 0.319D-02 0.204D-01 Coeff: 0.963D-01 0.353D+00 0.527D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=6.45D-07 DE=-1.32D-11 OVMax= 3.66D-07 SCF Done: E(RB3LYP) = -670.043400694 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0039 KE= 6.674656012353D+02 PE=-3.365475675287D+03 EE= 1.121672935832D+03 Leave Link 502 at Fri Aug 2 20:53:04 2024, MaxMem= 262144000 cpu: 263.5 elap: 264.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 20:53:08 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 20:53:09 2024, MaxMem= 262144000 cpu: 0.6 elap: 0.6 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 20:54:30 2024, MaxMem= 262144000 cpu: 80.9 elap: 81.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.97800418D+00 1.85892425D+00 1.98278772D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059835 0.000016293 -0.000006909 2 6 -0.000092077 -0.000146147 0.000009077 3 1 0.000018877 -0.000011477 0.000003256 4 8 -0.000154382 -0.000014757 0.000053918 5 8 0.000179694 0.000099151 -0.000074447 6 6 0.000209798 0.000081377 0.000023924 7 8 0.000007789 0.000032103 0.000068439 8 6 -0.000036745 0.000030229 -0.000029620 9 1 0.000006354 -0.000019632 -0.000000503 10 1 -0.000010638 -0.000010855 -0.000004542 11 1 0.000001233 -0.000000980 0.000008635 12 8 -0.000249414 -0.000000266 -0.000046832 13 6 0.000018445 0.000033285 0.000030795 14 1 -0.000026270 -0.000029033 -0.000018411 15 1 -0.000012160 -0.000018953 -0.000004055 16 1 0.000001012 -0.000009783 -0.000027868 17 6 -0.000015942 0.000033670 0.000049650 18 6 -0.000021177 0.000015877 -0.000014933 19 1 0.000026890 -0.000007758 -0.000001408 20 1 -0.000010686 0.000014813 0.000019481 21 6 0.000010204 -0.000047333 -0.000030622 22 1 -0.000003183 0.000000134 -0.000008357 23 1 0.000008576 -0.000007305 -0.000008581 24 1 0.000011166 0.000017235 -0.000013619 25 7 0.000212704 0.000000584 -0.000124063 26 1 -0.000042400 -0.000002049 0.000011792 27 1 -0.000001127 -0.000011480 0.000005735 28 1 -0.000027160 -0.000097303 0.000076720 29 1 -0.000069215 0.000060357 0.000053349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249414 RMS 0.000062555 Leave Link 716 at Fri Aug 2 20:54:31 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000235800 RMS 0.000037229 Search for a local minimum. Step number 21 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37229D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.00D-06 DEPred=-7.96D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 2.0182D+00 9.1658D-02 Trust test= 1.26D+00 RLast= 3.06D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= 0 Eigenvalues --- 0.00038 0.00174 0.00286 0.00389 0.00419 Eigenvalues --- 0.00633 0.00732 0.01370 0.01608 0.01981 Eigenvalues --- 0.02287 0.02648 0.02981 0.03119 0.03135 Eigenvalues --- 0.05582 0.05659 0.05868 0.06104 0.06530 Eigenvalues --- 0.07325 0.07336 0.07628 0.07699 0.07935 Eigenvalues --- 0.08806 0.09951 0.10079 0.10661 0.11082 Eigenvalues --- 0.15036 0.15635 0.15960 0.15989 0.15994 Eigenvalues --- 0.15999 0.16001 0.16005 0.16012 0.16029 Eigenvalues --- 0.16036 0.16206 0.16348 0.16368 0.16639 Eigenvalues --- 0.16823 0.19946 0.21117 0.21554 0.24996 Eigenvalues --- 0.25054 0.25994 0.28386 0.28699 0.31028 Eigenvalues --- 0.32668 0.33374 0.33933 0.34745 0.34863 Eigenvalues --- 0.34940 0.34973 0.35081 0.35135 0.35203 Eigenvalues --- 0.35262 0.35359 0.35433 0.35862 0.36474 Eigenvalues --- 0.36530 0.37964 0.40829 0.42241 0.43708 Eigenvalues --- 0.44125 0.44193 0.45443 0.61458 0.75019 Eigenvalues --- 0.98960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.75692003D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.00D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3159775805D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.92D-06 Info= 0 Equed=N FErr= 5.05D-13 BErr= 8.55D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94808 -0.81839 -0.12969 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00582830 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ITry= 1 IFail=0 DXMaxC= 3.37D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 0.00001 -0.00007 0.00002 -0.00005 2.06613 R2 2.70897 0.00000 0.00022 -0.00002 0.00021 2.70917 R3 2.71492 -0.00005 0.00003 -0.00007 -0.00005 2.71488 R4 2.82988 -0.00000 -0.00001 -0.00003 -0.00004 2.82984 R5 2.72613 -0.00009 0.00002 -0.00001 0.00002 2.72614 R6 2.91729 0.00002 -0.00002 0.00011 0.00009 2.91738 R7 2.67215 -0.00007 -0.00021 -0.00007 -0.00028 2.67187 R8 2.86911 -0.00002 0.00015 -0.00009 0.00006 2.86917 R9 2.74302 0.00012 0.00017 0.00024 0.00041 2.74343 R10 2.31207 -0.00009 0.00002 -0.00008 -0.00007 2.31201 R11 2.81612 -0.00002 0.00007 -0.00005 0.00002 2.81614 R12 2.06088 -0.00002 -0.00000 -0.00003 -0.00003 2.06085 R13 2.06450 -0.00001 0.00003 -0.00002 0.00001 2.06450 R14 2.06015 0.00000 0.00002 0.00001 0.00002 2.06017 R15 3.04456 0.00006 0.00196 0.00040 0.00236 3.04693 R16 2.07086 -0.00003 -0.00012 -0.00006 -0.00018 2.07068 R17 2.05630 -0.00001 -0.00007 -0.00001 -0.00008 2.05622 R18 2.06361 0.00001 0.00019 0.00001 0.00019 2.06380 R19 2.51871 -0.00001 0.00007 -0.00001 0.00006 2.51877 R20 2.83876 -0.00008 -0.00005 -0.00012 -0.00017 2.83859 R21 2.04736 -0.00003 0.00003 -0.00005 -0.00002 2.04734 R22 2.04886 -0.00003 0.00003 -0.00004 -0.00001 2.04885 R23 2.06536 -0.00000 0.00003 -0.00000 0.00002 2.06538 R24 2.05911 -0.00001 0.00003 -0.00002 0.00001 2.05912 R25 2.06619 -0.00002 -0.00001 -0.00003 -0.00003 2.06615 R26 1.92910 -0.00002 -0.00003 -0.00002 -0.00005 1.92904 R27 1.92933 0.00000 0.00006 -0.00002 0.00004 1.92937 R28 2.01966 -0.00006 -0.00043 -0.00016 -0.00059 2.01907 R29 1.93416 0.00008 0.00003 0.00013 0.00016 1.93432 A1 1.91205 -0.00000 0.00007 -0.00016 -0.00009 1.91196 A2 1.90470 0.00001 -0.00001 0.00011 0.00010 1.90480 A3 1.96994 0.00001 0.00000 0.00010 0.00010 1.97004 A4 1.80068 0.00002 -0.00002 -0.00008 -0.00010 1.80059 A5 1.90812 0.00000 -0.00021 0.00014 -0.00008 1.90804 A6 1.96056 -0.00002 0.00016 -0.00012 0.00004 1.96060 A7 1.86015 -0.00005 -0.00014 -0.00022 -0.00036 1.85979 A8 1.82519 0.00005 0.00001 0.00009 0.00009 1.82529 A9 1.95300 0.00001 -0.00006 0.00007 0.00001 1.95301 A10 1.91127 -0.00004 0.00045 0.00002 0.00047 1.91174 A11 1.96251 0.00007 -0.00032 0.00024 -0.00008 1.96243 A12 1.94492 -0.00004 0.00009 -0.00021 -0.00012 1.94480 A13 1.76462 -0.00006 0.00011 -0.00039 -0.00028 1.76434 A14 1.78427 -0.00003 0.00002 -0.00011 -0.00009 1.78418 A15 2.10074 -0.00003 -0.00033 -0.00022 -0.00055 2.10019 A16 2.04331 0.00002 0.00029 0.00011 0.00040 2.04371 A17 2.13892 0.00002 0.00005 0.00012 0.00017 2.13909 A18 1.88392 -0.00001 0.00022 -0.00017 0.00005 1.88397 A19 1.92255 -0.00000 -0.00008 0.00004 -0.00004 1.92251 A20 1.93669 -0.00001 0.00012 -0.00004 0.00007 1.93677 A21 1.89295 0.00001 0.00003 0.00000 0.00003 1.89298 A22 1.90593 0.00001 -0.00009 0.00002 -0.00007 1.90586 A23 1.89722 0.00000 0.00007 -0.00001 0.00006 1.89728 A24 1.90800 -0.00001 -0.00003 -0.00001 -0.00005 1.90795 A25 2.27022 0.00024 -0.00015 0.00084 0.00069 2.27091 A26 1.90327 -0.00001 0.00092 0.00006 0.00097 1.90425 A27 1.92297 -0.00002 0.00001 -0.00007 -0.00006 1.92291 A28 1.92163 -0.00000 -0.00097 -0.00009 -0.00107 1.92057 A29 1.90563 0.00003 0.00098 0.00014 0.00112 1.90676 A30 1.86494 0.00001 -0.00074 0.00005 -0.00069 1.86425 A31 1.94408 -0.00000 -0.00016 -0.00009 -0.00025 1.94384 A32 2.05721 0.00001 -0.00016 0.00004 -0.00012 2.05710 A33 2.04807 0.00000 0.00020 -0.00002 0.00017 2.04825 A34 2.17789 -0.00001 -0.00004 -0.00002 -0.00006 2.17784 A35 2.11731 0.00001 0.00008 -0.00000 0.00008 2.11739 A36 2.12653 -0.00000 -0.00008 0.00001 -0.00007 2.12646 A37 2.03933 -0.00000 0.00001 -0.00001 -0.00000 2.03933 A38 1.93276 -0.00001 0.00004 -0.00004 -0.00000 1.93276 A39 1.92983 -0.00001 -0.00006 -0.00003 -0.00009 1.92974 A40 1.93841 0.00001 0.00009 0.00003 0.00012 1.93853 A41 1.89264 0.00001 -0.00008 0.00002 -0.00006 1.89259 A42 1.87877 0.00000 0.00003 -0.00005 -0.00002 1.87874 A43 1.88975 0.00001 -0.00002 0.00007 0.00005 1.88980 A44 1.90881 0.00001 0.00016 0.00016 0.00031 1.90913 A45 1.94040 0.00003 0.00050 0.00007 0.00057 1.94097 A46 1.92817 -0.00001 0.00031 -0.00011 0.00019 1.92836 A47 1.92523 0.00005 -0.00039 0.00034 -0.00005 1.92518 A48 1.91423 0.00003 -0.00048 0.00013 -0.00035 1.91388 A49 1.84631 -0.00012 -0.00012 -0.00060 -0.00072 1.84558 A50 3.09987 0.00006 -0.00202 -0.00057 -0.00259 3.09728 A51 3.15127 0.00001 0.00040 0.00083 0.00124 3.15251 D1 1.32438 -0.00001 0.00058 -0.00104 -0.00046 1.32392 D2 -0.70235 -0.00002 0.00057 -0.00105 -0.00048 -0.70283 D3 -2.79170 0.00000 0.00049 -0.00093 -0.00044 -2.79214 D4 -1.67427 0.00003 -0.00068 0.00145 0.00077 -1.67350 D5 0.35768 0.00003 -0.00061 0.00127 0.00066 0.35834 D6 2.41053 0.00003 -0.00080 0.00133 0.00053 2.41106 D7 0.06293 -0.00000 0.00000 -0.00012 -0.00012 0.06281 D8 -3.07560 0.00000 0.00018 -0.00004 0.00014 -3.07546 D9 -2.06982 -0.00000 0.00006 -0.00008 -0.00002 -2.06984 D10 1.07483 0.00000 0.00023 0.00000 0.00024 1.07507 D11 2.22545 -0.00001 0.00012 0.00000 0.00012 2.22557 D12 -0.91308 -0.00000 0.00030 0.00008 0.00038 -0.91270 D13 -2.59641 0.00001 -0.00055 0.00023 -0.00032 -2.59673 D14 -0.57289 -0.00003 -0.00010 0.00020 0.00010 -0.57279 D15 1.53484 -0.00004 -0.00002 0.00004 0.00002 1.53486 D16 -0.26811 0.00000 -0.00503 -0.00008 -0.00511 -0.27322 D17 2.89539 -0.00003 -0.00548 -0.00074 -0.00622 2.88918 D18 -2.23307 -0.00001 -0.00517 -0.00008 -0.00525 -2.23833 D19 0.93043 -0.00004 -0.00562 -0.00074 -0.00636 0.92407 D20 1.87788 0.00002 -0.00540 0.00001 -0.00539 1.87249 D21 -1.24180 -0.00001 -0.00585 -0.00065 -0.00650 -1.24830 D22 0.13738 0.00002 0.00044 -0.00087 -0.00043 0.13694 D23 2.12504 -0.00003 0.00048 -0.00107 -0.00060 2.12444 D24 -1.97571 -0.00000 0.00046 -0.00090 -0.00044 -1.97615 D25 -2.98107 -0.00002 0.00163 -0.00093 0.00070 -2.98038 D26 1.18936 -0.00002 0.00172 -0.00095 0.00077 1.19013 D27 -0.90665 -0.00002 0.00168 -0.00091 0.00076 -0.90589 D28 1.20915 -0.00001 0.00208 -0.00087 0.00121 1.21036 D29 -0.90360 -0.00001 0.00217 -0.00089 0.00129 -0.90231 D30 -2.99961 -0.00000 0.00213 -0.00085 0.00128 -2.99833 D31 -0.94440 0.00002 0.00166 -0.00091 0.00075 -0.94365 D32 -3.05715 0.00002 0.00175 -0.00093 0.00082 -3.05633 D33 1.13002 0.00002 0.00170 -0.00089 0.00081 1.13083 D34 0.79217 0.00001 -0.00027 0.00047 0.00019 0.79236 D35 0.09578 -0.00007 0.00397 -0.00135 0.00262 0.09840 D36 -3.06896 -0.00004 0.00445 -0.00065 0.00379 -3.06516 D37 1.20841 -0.00000 -0.01232 -0.00044 -0.01276 1.19564 D38 -2.98352 0.00002 -0.01055 -0.00027 -0.01082 -2.99434 D39 -0.83249 -0.00001 -0.01141 -0.00049 -0.01189 -0.84439 D40 -1.91076 -0.00003 -0.01278 -0.00111 -0.01389 -1.92465 D41 0.18050 -0.00001 -0.01100 -0.00094 -0.01194 0.16856 D42 2.33153 -0.00004 -0.01186 -0.00116 -0.01302 2.31851 D43 -2.16571 0.00004 -0.00701 0.00258 -0.00442 -2.17013 D44 1.98030 -0.00001 -0.00807 0.00172 -0.00635 1.97395 D45 -0.07732 -0.00003 -0.00665 0.00179 -0.00486 -0.08217 D46 -3.14122 -0.00000 0.00003 -0.00000 0.00003 -3.14119 D47 -0.00366 -0.00000 0.00009 -0.00002 0.00008 -0.00358 D48 -0.00294 -0.00000 -0.00016 -0.00009 -0.00024 -0.00318 D49 3.13462 -0.00000 -0.00010 -0.00011 -0.00020 3.13442 D50 1.03105 0.00001 0.00053 0.00073 0.00126 1.03231 D51 3.12935 0.00000 0.00042 0.00070 0.00113 3.13048 D52 -1.05546 0.00001 0.00041 0.00079 0.00121 -1.05425 D53 -2.10725 0.00001 0.00072 0.00081 0.00153 -2.10572 D54 -0.00895 0.00000 0.00061 0.00079 0.00140 -0.00755 D55 2.08943 0.00001 0.00060 0.00088 0.00148 2.09091 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.033681 0.001800 NO RMS Displacement 0.005829 0.001200 NO Predicted change in Energy=-8.766286D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 20:56:32 2024, MaxMem= 262144000 cpu: 120.7 elap: 121.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271679 -0.383285 -0.604369 2 6 0 0.602915 0.518588 0.389184 3 1 0 -0.979266 -0.855737 -1.546011 4 8 0 -0.848584 -1.201252 0.494366 5 8 0 0.574948 -0.917656 0.521663 6 6 0 1.904603 0.865601 -0.364839 7 8 0 -0.511295 0.822582 -0.426422 8 6 0 0.510519 1.213416 1.735999 9 1 0 0.369626 2.285811 1.596615 10 1 0 1.413922 1.043512 2.326360 11 1 0 -0.350891 0.814332 2.271941 12 8 0 2.798305 0.036514 -0.468607 13 6 0 2.019917 2.243127 -0.921551 14 1 0 2.101066 2.958247 -0.095296 15 1 0 2.903959 2.320634 -1.551185 16 1 0 1.113819 2.500482 -1.474246 17 6 0 -2.746892 -0.145563 -0.505861 18 6 0 -3.516665 -0.586168 -1.500784 19 1 0 -4.590626 -0.444053 -1.487213 20 1 0 -3.101447 -1.098694 -2.361258 21 6 0 -3.249644 0.578694 0.710302 22 1 0 -2.792891 1.568616 0.787620 23 1 0 -4.331367 0.701009 0.663060 24 1 0 -3.006260 0.029163 1.623658 25 7 0 2.809311 -2.538505 0.274570 26 1 0 3.581124 -2.756402 0.906133 27 1 0 2.857276 -3.148966 -0.542394 28 1 0 2.833739 -1.513635 -0.026457 29 1 0 1.911253 -2.667446 0.748514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305347 0.000000 3 H 1.093346 2.852551 0.000000 4 O 1.433631 2.252946 2.073547 0.000000 5 O 2.227899 1.442613 2.587410 1.451763 0.000000 6 C 3.421383 1.543814 3.560179 3.548261 2.394552 7 O 1.436650 1.413892 2.071046 2.248893 2.259916 8 C 3.347089 1.518299 4.156013 3.036352 2.453616 9 H 3.829136 2.152996 4.643806 3.854685 3.385245 10 H 4.223432 2.164701 4.932520 3.676153 2.794099 11 H 3.248891 2.131193 4.214349 2.733139 2.630672 12 O 4.093829 2.405813 4.028270 3.969784 2.614267 13 C 4.222942 2.588427 4.357523 4.700730 3.763157 14 H 4.774977 2.903638 5.112681 5.133184 4.210974 15 H 5.063950 3.508162 5.016851 5.538008 4.495277 16 H 3.842317 2.767905 3.956054 4.629178 3.994710 17 C 1.497487 3.530356 2.170429 2.391340 3.561819 18 C 2.425836 4.665126 2.552078 3.387862 4.576185 19 H 3.434896 5.605392 3.635225 4.301498 5.562646 20 H 2.635625 4.889052 2.286330 3.638749 4.675455 21 C 2.562442 3.866387 3.507586 2.996653 4.111223 22 H 2.839302 3.576704 3.822638 3.396837 4.194595 23 H 3.484789 4.945243 4.305814 3.972006 5.168365 24 H 2.853592 3.845726 3.865043 2.728514 3.864701 25 N 4.698084 3.771888 4.527642 3.900866 2.771387 26 H 5.609189 4.456739 5.515677 4.712786 3.544841 27 H 4.970021 4.404649 4.580961 4.312987 3.364518 28 H 4.297224 3.046189 4.157028 3.732070 2.399534 29 H 4.144725 3.462900 4.111233 3.135445 2.213354 6 7 8 9 10 6 C 0.000000 7 O 2.417066 0.000000 8 C 2.545185 2.423411 0.000000 9 H 2.867134 2.647592 1.090555 0.000000 10 H 2.741345 3.366465 1.092488 1.779435 0.000000 11 H 3.470229 2.703139 1.090197 1.772134 1.780464 12 O 1.223461 3.401932 3.388119 3.901662 3.277560 13 C 1.490235 2.944509 3.225083 3.011054 3.515001 14 H 2.119061 3.390449 2.987962 2.512493 3.162719 15 H 2.126793 3.895280 4.214269 4.041374 4.345872 16 H 2.128135 2.560132 3.510866 3.167033 4.081352 17 C 4.762221 2.437521 4.181326 4.477127 5.171823 18 C 5.726094 3.488707 5.471149 5.739808 6.450858 19 H 6.720336 4.401202 6.257634 6.447189 7.267103 20 H 5.736260 3.760821 5.931244 6.258432 6.852106 21 C 5.272999 2.974925 3.948893 4.098648 4.957474 22 H 4.887622 2.690009 3.455157 3.342208 4.510070 23 H 6.322262 3.974255 4.985742 5.048015 5.991012 24 H 5.363798 3.325236 3.712521 4.060763 4.589194 25 N 3.579844 4.776476 4.636499 5.565419 4.357499 26 H 4.188675 5.597564 5.086919 6.017840 4.599256 27 H 4.129875 5.209023 5.452404 6.348273 5.281088 28 H 2.576541 4.099651 3.992544 4.810615 3.753749 29 H 3.704325 4.407892 4.242436 5.256486 4.063022 11 12 13 14 15 11 H 0.000000 12 O 4.246533 0.000000 13 C 4.226177 2.383314 0.000000 14 H 4.026447 3.026884 1.095756 0.000000 15 H 5.242068 2.529889 1.088107 1.780674 0.000000 16 H 4.361467 3.149594 1.092116 1.756619 1.800796 17 C 3.791886 5.548311 5.348000 5.771040 6.253555 18 C 5.120251 6.428994 6.244529 6.789490 7.048152 19 H 5.804319 7.474276 7.158225 7.634909 7.988516 20 H 5.717670 6.299039 6.282426 6.975636 6.957939 21 C 3.301062 6.185586 5.762079 5.911122 6.783473 22 H 2.955591 5.931857 5.151636 5.163471 6.204002 23 H 4.294826 7.249445 6.725171 6.859040 7.737959 24 H 2.843896 6.170138 6.053278 6.133443 7.089510 25 N 5.021741 2.680141 4.991778 5.554521 5.191683 26 H 5.484188 3.209844 5.547349 5.987541 5.680956 27 H 5.824135 3.186881 5.469881 6.170074 5.562047 28 H 4.565516 1.612364 3.946741 4.532029 4.126905 29 H 4.422771 3.095101 5.187933 5.691790 5.581669 16 17 18 19 20 16 H 0.000000 17 C 4.779583 0.000000 18 C 5.565024 1.332875 0.000000 19 H 6.419591 2.109858 1.083408 0.000000 20 H 5.613316 2.115813 1.084207 1.846663 0.000000 21 C 5.244552 1.502118 2.513385 2.770075 3.502866 22 H 4.609425 2.147934 3.225483 3.529526 4.138259 23 H 6.120149 2.143273 2.646277 2.449909 3.728019 24 H 5.716597 2.152359 3.225102 3.523020 4.142545 25 N 5.596825 6.099724 6.854303 7.889846 6.630061 26 H 6.276036 6.989563 7.802677 8.823409 7.621062 27 H 5.985337 6.358338 6.936395 7.980005 6.558831 28 H 4.600800 5.765839 6.584942 7.641925 6.391393 29 H 5.681905 5.443497 6.233246 7.226090 6.104001 21 22 23 24 25 21 C 0.000000 22 H 1.092954 0.000000 23 H 1.089641 1.770640 0.000000 24 H 1.093362 1.764767 1.769191 0.000000 25 N 6.827718 6.965367 7.850775 6.498756 0.000000 26 H 7.603986 7.703759 8.638303 7.188034 1.020806 27 H 7.263551 7.479901 8.243301 7.012371 1.020977 28 H 6.475200 6.466991 7.531191 6.261685 1.068444 29 H 6.097027 6.330460 7.093948 5.676223 1.023600 26 27 28 29 26 H 0.000000 27 H 1.666221 0.000000 28 H 1.724174 1.714949 0.000000 29 H 1.679650 1.671307 1.668185 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.01D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300899 0.413277 -0.524818 2 6 0 -0.594208 -0.532484 0.385529 3 1 0 1.046750 0.848986 -1.494855 4 8 0 0.785039 1.243548 0.523913 5 8 0 -0.626381 0.906805 0.477955 6 6 0 -1.836291 -0.948768 -0.431355 7 8 0 0.575920 -0.815485 -0.355958 8 6 0 -0.555075 -1.187140 1.754882 9 1 0 -0.367303 -2.256730 1.654734 10 1 0 -1.496895 -1.036067 2.287498 11 1 0 0.258563 -0.741414 2.327465 12 8 0 -2.752072 -0.157359 -0.609880 13 6 0 -1.868710 -2.344035 -0.953829 14 1 0 -1.971679 -3.039445 -0.113303 15 1 0 -2.711198 -2.471892 -1.630470 16 1 0 -0.923204 -2.581360 -1.446183 17 6 0 2.775564 0.234587 -0.335340 18 6 0 3.585354 0.677490 -1.296917 19 1 0 4.661172 0.576767 -1.217892 20 1 0 3.202506 1.150720 -2.194126 21 6 0 3.232761 -0.437331 0.927932 22 1 0 2.808679 -1.441508 1.007505 23 1 0 4.319139 -0.519602 0.946142 24 1 0 2.916763 0.126691 1.809671 25 7 0 -2.900185 2.434272 0.056955 26 1 0 -3.714873 2.639395 0.636828 27 1 0 -2.922751 3.020469 -0.778663 28 1 0 -2.869671 1.401555 -0.215324 29 1 0 -2.036529 2.609890 0.577546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1625754 0.5063982 0.4357443 Leave Link 202 at Fri Aug 2 20:56:33 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3267518477 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450959156 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2816559320 Hartrees. Leave Link 301 at Fri Aug 2 20:56:33 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 20:56:46 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 20:56:47 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001491 0.000152 -0.000339 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140150765257 Leave Link 401 at Fri Aug 2 20:57:06 2024, MaxMem= 262144000 cpu: 18.5 elap: 18.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043321391943 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043321391943 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 4.97D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.22D-02 OVMax= 2.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -670.043400422021 Delta-E= -0.000079030078 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043400422021 IErMin= 2 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.103D+01 Coeff: -0.304D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.39D-03 DE=-7.90D-05 OVMax= 4.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 1.05D+00 E= -670.043399092938 Delta-E= 0.000001329083 Rises=F Damp=F DIIS: error= 9.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043400422021 IErMin= 2 ErrMin= 3.87D-05 ErrMax= 9.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.683D+00 0.359D+00 Coeff: -0.421D-01 0.683D+00 0.359D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=1.42D-03 DE= 1.33D-06 OVMax= 2.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.90D-06 CP: 1.00D+00 1.05D+00 4.54D-01 E= -670.043401778757 Delta-E= -0.000002685819 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043401778757 IErMin= 4 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.218D+00 0.167D+00 0.630D+00 Coeff: -0.152D-01 0.218D+00 0.167D+00 0.630D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=6.21D-04 DE=-2.69D-06 OVMax= 5.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.04D+00 5.21D-01 7.12D-01 E= -670.043401821391 Delta-E= -0.000000042634 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043401821391 IErMin= 5 ErrMin= 4.16D-06 ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 7.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-02 0.391D-01 0.524D-01 0.385D+00 0.527D+00 Coeff: -0.345D-02 0.391D-01 0.524D-01 0.385D+00 0.527D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.08D-04 DE=-4.26D-08 OVMax= 2.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.52D-07 CP: 1.00D+00 1.04D+00 5.12D-01 7.55D-01 6.71D-01 E= -670.043401833964 Delta-E= -0.000000012573 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043401833964 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-03-0.356D-02 0.880D-02 0.135D+00 0.283D+00 0.577D+00 Coeff: -0.218D-03-0.356D-02 0.880D-02 0.135D+00 0.283D+00 0.577D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=1.94D-05 DE=-1.26D-08 OVMax= 6.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.04D+00 5.16D-01 7.82D-01 7.10D-01 CP: 6.53D-01 E= -670.043401835013 Delta-E= -0.000000001049 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043401835013 IErMin= 7 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.579D-02-0.245D-04 0.383D-01 0.103D+00 0.297D+00 Coeff-Com: 0.567D+00 Coeff: 0.187D-03-0.579D-02-0.245D-04 0.383D-01 0.103D+00 0.297D+00 Coeff: 0.567D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.09D-05 DE=-1.05D-09 OVMax= 2.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.04D+00 5.16D-01 7.83D-01 7.13D-01 CP: 6.62D-01 6.61D-01 E= -670.043401835086 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043401835086 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.295D-02-0.782D-03 0.913D-02 0.309D-01 0.110D+00 Coeff-Com: 0.303D+00 0.550D+00 Coeff: 0.127D-03-0.295D-02-0.782D-03 0.913D-02 0.309D-01 0.110D+00 Coeff: 0.303D+00 0.550D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.47D-06 DE=-7.32D-11 OVMax= 1.32D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.04D+00 5.17D-01 7.82D-01 7.13D-01 CP: 6.74D-01 6.76D-01 7.24D-01 E= -670.043401835102 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043401835102 IErMin= 9 ErrMin= 7.32D-08 ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-04-0.885D-03-0.440D-03-0.437D-04 0.323D-02 0.221D-01 Coeff-Com: 0.101D+00 0.348D+00 0.527D+00 Coeff: 0.467D-04-0.885D-03-0.440D-03-0.437D-04 0.323D-02 0.221D-01 Coeff: 0.101D+00 0.348D+00 0.527D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=5.92D-07 DE=-1.61D-11 OVMax= 4.39D-07 SCF Done: E(RB3LYP) = -670.043401835 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0039 KE= 6.674655746620D+02 PE=-3.365452459805D+03 EE= 1.121661827376D+03 Leave Link 502 at Fri Aug 2 21:01:31 2024, MaxMem= 262144000 cpu: 263.8 elap: 265.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 21:01:35 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 21:01:35 2024, MaxMem= 262144000 cpu: 0.6 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 21:02:57 2024, MaxMem= 262144000 cpu: 81.3 elap: 81.7 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.97914734D+00 1.85817674D+00 1.69291139D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062275 0.000001916 0.000077324 2 6 -0.000049569 -0.000068668 -0.000001164 3 1 0.000017698 -0.000018603 -0.000006031 4 8 -0.000052521 0.000024016 0.000004715 5 8 0.000064449 0.000025116 -0.000048871 6 6 0.000164247 0.000058203 -0.000035700 7 8 -0.000051085 0.000025937 0.000038496 8 6 -0.000015572 0.000019743 -0.000011315 9 1 0.000000292 -0.000011681 0.000002644 10 1 -0.000010291 -0.000011283 -0.000009132 11 1 -0.000003895 0.000007055 -0.000003139 12 8 -0.000177177 -0.000026828 -0.000035986 13 6 0.000014027 -0.000002480 0.000074120 14 1 -0.000016883 -0.000014148 -0.000019132 15 1 -0.000006725 -0.000004910 -0.000005362 16 1 0.000000647 -0.000015050 -0.000015456 17 6 -0.000029721 0.000012813 -0.000032239 18 6 0.000003298 0.000013563 0.000004681 19 1 0.000021766 -0.000004393 0.000003032 20 1 -0.000013335 0.000011945 0.000015115 21 6 -0.000004174 -0.000013251 -0.000005683 22 1 0.000000993 -0.000004355 -0.000005465 23 1 0.000011912 -0.000006877 -0.000000969 24 1 0.000011206 0.000010342 -0.000007624 25 7 0.000104426 -0.000054725 -0.000104248 26 1 -0.000014386 0.000007824 0.000005193 27 1 0.000018654 -0.000002788 0.000017859 28 1 -0.000004882 -0.000004956 0.000067513 29 1 -0.000045673 0.000046523 0.000036822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177177 RMS 0.000041041 Leave Link 716 at Fri Aug 2 21:02:58 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000196197 RMS 0.000026759 Search for a local minimum. Step number 22 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26759D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.14D-06 DEPred=-8.77D-07 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 2.0182D+00 1.0728D-01 Trust test= 1.30D+00 RLast= 3.58D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 0 Eigenvalues --- 0.00033 0.00182 0.00289 0.00368 0.00415 Eigenvalues --- 0.00632 0.00692 0.01365 0.01566 0.01968 Eigenvalues --- 0.02198 0.02637 0.02748 0.03119 0.03125 Eigenvalues --- 0.05592 0.05672 0.05881 0.06108 0.06580 Eigenvalues --- 0.07321 0.07339 0.07630 0.07708 0.07998 Eigenvalues --- 0.08844 0.09843 0.10067 0.10651 0.11023 Eigenvalues --- 0.14611 0.15655 0.15963 0.15988 0.15994 Eigenvalues --- 0.15999 0.16001 0.16007 0.16010 0.16028 Eigenvalues --- 0.16041 0.16204 0.16314 0.16377 0.16622 Eigenvalues --- 0.16846 0.18248 0.20936 0.21563 0.25052 Eigenvalues --- 0.25076 0.25994 0.28364 0.28700 0.31080 Eigenvalues --- 0.32803 0.33649 0.33917 0.34722 0.34888 Eigenvalues --- 0.34938 0.34993 0.35080 0.35131 0.35201 Eigenvalues --- 0.35355 0.35408 0.35549 0.35806 0.36519 Eigenvalues --- 0.37132 0.37652 0.40425 0.42168 0.43626 Eigenvalues --- 0.44090 0.44218 0.44680 0.61523 0.72910 Eigenvalues --- 0.98895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.04792860D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.14D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2160403651D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.28D-07 Info= 0 Equed=N FErr= 3.21D-12 BErr= 2.39D-17 Old DIIS coefficients: 2.77497 -2.95407 1.17910 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10540 -2.00000 0.89460 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00528475 RMS(Int)= 0.00001896 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ITry= 1 IFail=0 DXMaxC= 2.78D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06613 0.00002 -0.00001 0.00002 0.00002 2.06614 R2 2.70917 -0.00004 0.00005 -0.00005 -0.00000 2.70917 R3 2.71488 -0.00005 -0.00006 -0.00005 -0.00011 2.71477 R4 2.82984 -0.00000 -0.00004 -0.00000 -0.00004 2.82980 R5 2.72614 -0.00004 0.00001 0.00010 0.00011 2.72625 R6 2.91738 0.00003 0.00010 0.00007 0.00017 2.91755 R7 2.67187 -0.00002 -0.00014 -0.00010 -0.00024 2.67163 R8 2.86917 -0.00001 -0.00004 0.00005 0.00001 2.86918 R9 2.74343 0.00003 0.00029 0.00003 0.00032 2.74375 R10 2.31201 -0.00006 -0.00008 -0.00004 -0.00011 2.31189 R11 2.81614 -0.00005 -0.00004 -0.00010 -0.00014 2.81600 R12 2.06085 -0.00001 -0.00003 -0.00001 -0.00004 2.06081 R13 2.06450 -0.00001 -0.00001 -0.00001 -0.00003 2.06448 R14 2.06017 -0.00000 0.00001 0.00000 0.00001 2.06019 R15 3.04693 0.00002 0.00094 0.00038 0.00132 3.04825 R16 2.07068 -0.00002 -0.00010 -0.00009 -0.00019 2.07049 R17 2.05622 -0.00000 -0.00003 -0.00002 -0.00006 2.05617 R18 2.06380 0.00000 0.00007 0.00009 0.00016 2.06396 R19 2.51877 -0.00003 0.00001 -0.00002 -0.00001 2.51876 R20 2.83859 -0.00003 -0.00014 -0.00000 -0.00014 2.83845 R21 2.04734 -0.00002 -0.00004 -0.00001 -0.00005 2.04729 R22 2.04885 -0.00002 -0.00004 -0.00001 -0.00005 2.04880 R23 2.06538 -0.00000 0.00000 0.00000 0.00001 2.06539 R24 2.05912 -0.00001 -0.00001 -0.00001 -0.00002 2.05910 R25 2.06615 -0.00001 -0.00003 -0.00001 -0.00004 2.06612 R26 1.92904 -0.00001 -0.00003 -0.00001 -0.00004 1.92900 R27 1.92937 -0.00001 -0.00000 -0.00001 -0.00002 1.92935 R28 2.01907 -0.00001 -0.00028 -0.00011 -0.00039 2.01867 R29 1.93432 0.00005 0.00015 0.00007 0.00021 1.93454 A1 1.91196 -0.00001 -0.00015 -0.00010 -0.00025 1.91171 A2 1.90480 0.00001 0.00010 0.00008 0.00018 1.90497 A3 1.97004 0.00001 0.00011 0.00003 0.00014 1.97018 A4 1.80059 0.00002 -0.00008 -0.00001 -0.00010 1.80049 A5 1.90804 0.00001 0.00008 0.00010 0.00018 1.90822 A6 1.96060 -0.00004 -0.00008 -0.00010 -0.00017 1.96043 A7 1.85979 -0.00003 -0.00028 -0.00019 -0.00047 1.85932 A8 1.82529 0.00003 0.00008 0.00009 0.00016 1.82545 A9 1.95301 0.00001 0.00005 -0.00004 0.00001 1.95302 A10 1.91174 -0.00000 0.00021 0.00047 0.00069 1.91243 A11 1.96243 0.00003 0.00012 -0.00014 -0.00002 1.96241 A12 1.94480 -0.00003 -0.00018 -0.00016 -0.00035 1.94446 A13 1.76434 -0.00002 -0.00038 -0.00009 -0.00047 1.76387 A14 1.78418 -0.00003 -0.00013 -0.00004 -0.00017 1.78401 A15 2.10019 0.00001 -0.00034 -0.00029 -0.00063 2.09956 A16 2.04371 -0.00003 0.00021 0.00011 0.00032 2.04402 A17 2.13909 0.00002 0.00015 0.00018 0.00033 2.13942 A18 1.88397 -0.00002 -0.00011 -0.00007 -0.00019 1.88378 A19 1.92251 0.00000 0.00002 0.00002 0.00003 1.92254 A20 1.93677 -0.00001 -0.00001 0.00002 0.00001 1.93678 A21 1.89298 0.00000 0.00001 -0.00006 -0.00005 1.89293 A22 1.90586 0.00001 -0.00001 0.00002 0.00001 1.90587 A23 1.89728 -0.00000 0.00001 -0.00004 -0.00003 1.89725 A24 1.90795 0.00000 -0.00002 0.00004 0.00002 1.90797 A25 2.27091 0.00020 0.00083 0.00040 0.00123 2.27214 A26 1.90425 0.00001 0.00036 0.00049 0.00085 1.90510 A27 1.92291 -0.00000 -0.00006 0.00009 0.00003 1.92294 A28 1.92057 -0.00002 -0.00042 -0.00057 -0.00099 1.91958 A29 1.90676 0.00001 0.00047 0.00047 0.00094 1.90769 A30 1.86425 0.00001 -0.00020 -0.00033 -0.00053 1.86372 A31 1.94384 -0.00000 -0.00014 -0.00013 -0.00027 1.94357 A32 2.05710 0.00003 -0.00000 0.00004 0.00004 2.05714 A33 2.04825 -0.00003 0.00003 -0.00006 -0.00003 2.04822 A34 2.17784 0.00000 -0.00003 0.00002 -0.00001 2.17782 A35 2.11739 -0.00000 0.00002 -0.00002 0.00000 2.11739 A36 2.12646 0.00001 -0.00001 0.00002 0.00001 2.12647 A37 2.03933 -0.00000 -0.00001 -0.00000 -0.00001 2.03932 A38 1.93276 -0.00001 -0.00003 -0.00003 -0.00006 1.93270 A39 1.92974 -0.00000 -0.00005 0.00002 -0.00003 1.92971 A40 1.93853 -0.00000 0.00006 0.00001 0.00007 1.93859 A41 1.89259 0.00001 0.00000 0.00001 0.00001 1.89260 A42 1.87874 0.00000 -0.00004 -0.00003 -0.00007 1.87867 A43 1.88980 0.00001 0.00006 0.00002 0.00009 1.88989 A44 1.90913 0.00000 0.00021 0.00005 0.00026 1.90939 A45 1.94097 -0.00000 0.00021 0.00001 0.00023 1.94119 A46 1.92836 0.00000 -0.00003 0.00000 -0.00003 1.92834 A47 1.92518 0.00004 0.00024 0.00012 0.00036 1.92554 A48 1.91388 0.00003 -0.00000 0.00011 0.00011 1.91399 A49 1.84558 -0.00008 -0.00066 -0.00030 -0.00095 1.84463 A50 3.09728 0.00006 -0.00120 -0.00097 -0.00218 3.09511 A51 3.15251 -0.00001 0.00094 -0.00015 0.00079 3.15330 D1 1.32392 -0.00001 -0.00091 -0.00037 -0.00128 1.32264 D2 -0.70283 -0.00002 -0.00091 -0.00041 -0.00132 -0.70415 D3 -2.79214 0.00000 -0.00082 -0.00034 -0.00115 -2.79329 D4 -1.67350 0.00002 0.00122 0.00071 0.00194 -1.67157 D5 0.35834 0.00002 0.00105 0.00062 0.00168 0.36002 D6 2.41106 0.00003 0.00106 0.00068 0.00175 2.41281 D7 0.06281 0.00000 -0.00012 0.00002 -0.00010 0.06271 D8 -3.07546 0.00000 0.00001 0.00005 0.00006 -3.07541 D9 -2.06984 0.00000 -0.00006 0.00007 0.00000 -2.06984 D10 1.07507 0.00001 0.00007 0.00010 0.00016 1.07523 D11 2.22557 -0.00001 0.00003 0.00008 0.00011 2.22568 D12 -0.91270 -0.00001 0.00016 0.00011 0.00027 -0.91244 D13 -2.59673 -0.00001 -0.00009 -0.00017 -0.00026 -2.59699 D14 -0.57279 -0.00001 0.00006 0.00032 0.00039 -0.57240 D15 1.53486 -0.00003 -0.00009 0.00016 0.00008 1.53494 D16 -0.27322 -0.00000 -0.00184 -0.00284 -0.00468 -0.27790 D17 2.88918 -0.00001 -0.00261 -0.00285 -0.00546 2.88372 D18 -2.23833 -0.00002 -0.00189 -0.00306 -0.00495 -2.24328 D19 0.92407 -0.00002 -0.00266 -0.00308 -0.00573 0.91834 D20 1.87249 0.00001 -0.00190 -0.00310 -0.00500 1.86749 D21 -1.24830 0.00000 -0.00266 -0.00312 -0.00578 -1.25408 D22 0.13694 0.00001 -0.00065 -0.00057 -0.00123 0.13571 D23 2.12444 -0.00001 -0.00084 -0.00054 -0.00138 2.12306 D24 -1.97615 0.00000 -0.00066 -0.00050 -0.00116 -1.97731 D25 -2.98038 -0.00001 -0.00045 -0.00019 -0.00064 -2.98102 D26 1.19013 -0.00001 -0.00045 -0.00024 -0.00068 1.18945 D27 -0.90589 -0.00001 -0.00043 -0.00026 -0.00069 -0.90658 D28 1.21036 -0.00000 -0.00021 0.00019 -0.00003 1.21034 D29 -0.90231 -0.00001 -0.00021 0.00014 -0.00007 -0.90238 D30 -2.99833 -0.00000 -0.00019 0.00011 -0.00008 -2.99841 D31 -0.94365 0.00000 -0.00045 -0.00021 -0.00065 -0.94431 D32 -3.05633 0.00000 -0.00044 -0.00026 -0.00070 -3.05703 D33 1.13083 0.00000 -0.00042 -0.00028 -0.00070 1.13013 D34 0.79236 0.00001 0.00046 0.00001 0.00047 0.79283 D35 0.09840 -0.00006 0.00005 0.00099 0.00105 0.09945 D36 -3.06516 -0.00005 0.00086 0.00101 0.00187 -3.06329 D37 1.19564 -0.00001 -0.00459 -0.00599 -0.01057 1.18507 D38 -2.99434 0.00001 -0.00382 -0.00505 -0.00887 -3.00321 D39 -0.84439 -0.00001 -0.00432 -0.00554 -0.00986 -0.85425 D40 -1.92465 -0.00002 -0.00537 -0.00600 -0.01136 -1.93601 D41 0.16856 0.00000 -0.00460 -0.00506 -0.00966 0.15890 D42 2.31851 -0.00002 -0.00510 -0.00555 -0.01065 2.30786 D43 -2.17013 0.00002 0.00061 0.00189 0.00250 -2.16763 D44 1.97395 0.00001 -0.00060 0.00139 0.00079 1.97474 D45 -0.08217 -0.00002 -0.00010 0.00166 0.00156 -0.08061 D46 -3.14119 -0.00000 0.00001 -0.00004 -0.00003 -3.14121 D47 -0.00358 -0.00000 0.00001 -0.00001 0.00000 -0.00358 D48 -0.00318 -0.00000 -0.00013 -0.00007 -0.00020 -0.00338 D49 3.13442 -0.00000 -0.00013 -0.00004 -0.00017 3.13425 D50 1.03231 0.00000 0.00084 0.00062 0.00147 1.03377 D51 3.13048 0.00000 0.00079 0.00063 0.00143 3.13190 D52 -1.05425 0.00001 0.00088 0.00068 0.00156 -1.05270 D53 -2.10572 0.00000 0.00098 0.00066 0.00164 -2.10408 D54 -0.00755 0.00000 0.00093 0.00067 0.00160 -0.00595 D55 2.09091 0.00001 0.00102 0.00071 0.00173 2.09264 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027764 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-4.835904D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 21:05:02 2024, MaxMem= 262144000 cpu: 123.9 elap: 124.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272542 -0.380961 -0.605121 2 6 0 0.602986 0.517749 0.388825 3 1 0 -0.980039 -0.851223 -1.547842 4 8 0 -0.849258 -1.201641 0.491515 5 8 0 0.574630 -0.918873 0.517727 6 6 0 1.904269 0.865503 -0.365739 7 8 0 -0.512302 0.824464 -0.424065 8 6 0 0.512696 1.209234 1.737505 9 1 0 0.372688 2.282099 1.601040 10 1 0 1.416528 1.036933 2.326487 11 1 0 -0.348571 0.809617 2.273295 12 8 0 2.798765 0.037134 -0.467673 13 6 0 2.017523 2.241779 -0.925754 14 1 0 2.086375 2.960641 -0.101763 15 1 0 2.906486 2.321749 -1.548059 16 1 0 1.114857 2.491581 -1.487616 17 6 0 -2.747715 -0.143374 -0.506016 18 6 0 -3.517575 -0.581461 -1.501976 19 1 0 -4.591497 -0.439304 -1.487994 20 1 0 -3.102467 -1.091903 -2.363707 21 6 0 -3.250309 0.578093 0.711777 22 1 0 -2.794559 1.568373 0.790475 23 1 0 -4.332187 0.699312 0.665536 24 1 0 -3.005569 0.027291 1.623982 25 7 0 2.812069 -2.537544 0.278171 26 1 0 3.581827 -2.754395 0.912558 27 1 0 2.862263 -3.149441 -0.537574 28 1 0 2.837011 -1.513297 -0.024190 29 1 0 1.912416 -2.665171 0.749685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.305041 0.000000 3 H 1.093356 2.851444 0.000000 4 O 1.433631 2.252967 2.073372 0.000000 5 O 2.227596 1.442672 2.586145 1.451930 0.000000 6 C 3.420980 1.543903 3.558616 3.548222 2.394253 7 O 1.436592 1.413765 2.071131 2.248762 2.260004 8 C 3.347192 1.518302 4.155388 3.036401 2.453678 9 H 3.829597 2.153006 4.643601 3.854951 3.385346 10 H 4.223251 2.164703 4.931439 3.675884 2.793847 11 H 3.249074 2.131168 4.214052 2.733238 2.630969 12 O 4.095025 2.405416 4.029305 3.970223 2.613759 13 C 4.219727 2.588690 4.351900 4.699386 3.762353 14 H 4.764661 2.899800 5.101406 5.127817 4.209485 15 H 5.065377 3.508852 5.017253 5.538930 4.495181 16 H 3.837964 2.771111 3.945448 4.627591 3.993049 17 C 1.497466 3.530584 2.170514 2.391472 3.561941 18 C 2.425845 4.665020 2.552247 3.388000 4.575936 19 H 3.434870 5.605448 3.635366 4.301624 5.562533 20 H 2.635657 4.888537 2.286540 3.638858 4.674788 21 C 2.562336 3.867276 3.507555 2.996834 4.112021 22 H 2.839741 3.578889 3.822912 3.398022 4.196691 23 H 3.484679 4.946258 4.305821 3.971738 5.168871 24 H 2.852885 3.845495 3.864585 2.728082 3.864822 25 N 4.702670 3.771884 4.534103 3.903264 2.771934 26 H 5.612614 4.455862 5.521435 4.714110 3.545175 27 H 4.976511 4.405772 4.589743 4.316056 3.364871 28 H 4.302104 3.047392 4.162900 3.735192 2.401121 29 H 4.146935 3.460608 4.115256 3.136146 2.212020 6 7 8 9 10 6 C 0.000000 7 O 2.417623 0.000000 8 C 2.545243 2.423025 0.000000 9 H 2.867176 2.647443 1.090534 0.000000 10 H 2.741416 3.366164 1.092475 1.779414 0.000000 11 H 3.470289 2.702365 1.090204 1.772102 1.780470 12 O 1.223401 3.403667 3.385667 3.899396 3.273761 13 C 1.490161 2.942871 3.228561 3.015260 3.519932 14 H 2.119540 3.379386 2.987775 2.509318 3.169503 15 H 2.126728 3.897862 4.214599 4.042094 4.345438 16 H 2.127418 2.560872 3.522558 3.183471 4.093213 17 C 4.762191 2.437314 4.182489 4.478785 5.172728 18 C 5.725481 3.488580 5.472103 5.741327 6.451488 19 H 6.719892 4.401010 6.258938 6.449132 7.268143 20 H 5.735043 3.760803 5.931659 6.259378 6.852093 21 C 5.273833 2.974478 3.951033 4.101284 4.959555 22 H 4.889769 2.690205 3.458870 3.346322 4.513869 23 H 6.323332 3.974219 4.988189 5.051360 5.993369 24 H 5.363590 3.323607 3.713228 4.061688 4.589971 25 N 3.580426 4.779924 4.631967 5.561431 4.349715 26 H 4.189499 5.599703 5.080399 6.011559 4.589322 27 H 4.131229 5.214643 5.449266 6.346123 5.274346 28 H 2.577859 4.104014 3.989761 4.808252 3.747950 29 H 3.702687 4.408458 4.236275 5.250814 4.054354 11 12 13 14 15 11 H 0.000000 12 O 4.244450 0.000000 13 C 4.228878 2.383408 0.000000 14 H 4.024521 3.031218 1.095657 0.000000 15 H 5.242583 2.529486 1.088077 1.781161 0.000000 16 H 4.372079 3.146448 1.092198 1.756261 1.800675 17 C 3.793238 5.549549 5.345337 5.759058 6.255611 18 C 5.121559 6.430287 6.240195 6.775790 7.049774 19 H 5.805991 7.475561 7.154262 7.620710 7.990417 20 H 5.718524 6.300334 6.276579 6.961579 6.958866 21 C 3.303336 6.186682 5.761893 5.900726 6.786259 22 H 2.959278 5.934046 5.153160 5.153446 6.207916 23 H 4.297238 7.250732 6.725343 6.848379 7.741492 24 H 2.844870 6.169717 6.052815 6.124592 7.090752 25 N 5.017335 2.680565 4.992261 5.558869 5.191989 26 H 5.477391 3.211052 5.548710 5.993902 5.681369 27 H 5.821046 3.187974 5.470788 6.174547 5.563897 28 H 4.563146 1.613065 3.947781 4.537135 4.127297 29 H 4.416741 3.093546 5.186164 5.692538 5.580069 16 17 18 19 20 16 H 0.000000 17 C 4.777655 0.000000 18 C 5.559067 1.332870 0.000000 19 H 6.415026 2.109831 1.083380 0.000000 20 H 5.603099 2.115792 1.084180 1.846610 0.000000 21 C 5.249137 1.502043 2.513304 2.769995 3.502763 22 H 4.617959 2.147827 3.224883 3.528622 4.137722 23 H 6.125242 2.143176 2.646144 2.449771 3.727865 24 H 5.721247 2.152325 3.225576 3.523815 4.142903 25 N 5.593803 6.103950 6.859999 7.895235 6.637103 26 H 6.274315 6.992344 7.807248 8.827543 7.627423 27 H 5.981399 6.364691 6.944562 7.987909 6.568580 28 H 4.598530 5.770444 6.590368 7.647151 6.397525 29 H 5.677473 5.445463 6.236716 7.229286 6.108799 21 22 23 24 25 21 C 0.000000 22 H 1.092958 0.000000 23 H 1.089630 1.770644 0.000000 24 H 1.093342 1.764708 1.769222 0.000000 25 N 6.829907 6.968163 7.852878 6.498807 0.000000 26 H 7.604200 7.704513 8.638329 7.185936 1.020783 27 H 7.267663 7.484726 8.247454 7.013943 1.020968 28 H 6.478505 6.471086 7.534505 6.263036 1.068235 29 H 6.097042 6.330890 7.093793 5.674533 1.023714 26 27 28 29 26 H 0.000000 27 H 1.666347 0.000000 28 H 1.724114 1.714983 0.000000 29 H 1.679709 1.671455 1.667505 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.00D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301494 0.411033 -0.525952 2 6 0 -0.594037 -0.530976 0.386626 3 1 0 1.047252 0.841703 -1.498223 4 8 0 0.784391 1.246234 0.518242 5 8 0 -0.627019 0.908810 0.471665 6 6 0 -1.835036 -0.951345 -0.429981 7 8 0 0.577580 -0.817427 -0.350932 8 6 0 -0.556992 -1.178649 1.759356 9 1 0 -0.369215 -2.248740 1.664974 10 1 0 -1.499539 -1.024720 2.289839 11 1 0 0.255910 -0.730109 2.330800 12 8 0 -2.752392 -0.161977 -0.609048 13 6 0 -1.863788 -2.346792 -0.951978 14 1 0 -1.953785 -3.043389 -0.111075 15 1 0 -2.711213 -2.479681 -1.621397 16 1 0 -0.921091 -2.577381 -1.453025 17 6 0 2.776196 0.234398 -0.335010 18 6 0 3.586071 0.672977 -1.298489 19 1 0 4.661900 0.573454 -1.218496 20 1 0 3.203280 1.141347 -2.198238 21 6 0 3.233326 -0.430903 0.931694 22 1 0 2.811109 -1.435546 1.015260 23 1 0 4.319832 -0.510963 0.951391 24 1 0 2.915219 0.136339 1.810580 25 7 0 -2.905584 2.430919 0.053410 26 1 0 -3.718702 2.635923 0.635484 27 1 0 -2.930827 3.016258 -0.782723 28 1 0 -2.874474 1.398076 -0.217500 29 1 0 -2.040456 2.607417 0.571474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632065 0.5060867 0.4356987 Leave Link 202 at Fri Aug 2 21:05:03 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.3057062559 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450906694 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2606155866 Hartrees. Leave Link 301 at Fri Aug 2 21:05:04 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.94D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 21:05:16 2024, MaxMem= 262144000 cpu: 12.2 elap: 12.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 21:05:18 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001446 0.000153 -0.000416 Ang= 0.17 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -670.140186949232 Leave Link 401 at Fri Aug 2 21:05:36 2024, MaxMem= 262144000 cpu: 18.3 elap: 18.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043339737371 DIIS: error= 2.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043339737371 IErMin= 1 ErrMin= 2.24D-04 ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-05 BMatP= 3.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.12D-02 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -670.043401536915 Delta-E= -0.000061799544 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043401536915 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 3.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.103D+01 Coeff: -0.290D-01 0.103D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=1.53D-03 DE=-6.18D-05 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.06D+00 E= -670.043400690227 Delta-E= 0.000000846688 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043401536915 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.668D+00 0.372D+00 Coeff: -0.401D-01 0.668D+00 0.372D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.05D-03 DE= 8.47D-07 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.47D-06 CP: 1.00D+00 1.05D+00 4.70D-01 E= -670.043402569651 Delta-E= -0.000001879424 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043402569651 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 9.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.221D+00 0.182D+00 0.612D+00 Coeff: -0.150D-01 0.221D+00 0.182D+00 0.612D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=5.64D-04 DE=-1.88D-06 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.05D+00 5.35D-01 6.68D-01 E= -670.043402609903 Delta-E= -0.000000040252 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043402609903 IErMin= 5 ErrMin= 4.19D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.450D-01 0.626D-01 0.385D+00 0.511D+00 Coeff: -0.375D-02 0.450D-01 0.626D-01 0.385D+00 0.511D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=2.00D-04 DE=-4.03D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.02D-07 CP: 1.00D+00 1.05D+00 5.26D-01 7.20D-01 6.35D-01 E= -670.043402621931 Delta-E= -0.000000012028 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043402621931 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03-0.139D-02 0.114D-01 0.131D+00 0.265D+00 0.595D+00 Coeff: -0.348D-03-0.139D-02 0.114D-01 0.131D+00 0.265D+00 0.595D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=1.64D-05 DE=-1.20D-08 OVMax= 5.70D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 1.05D+00 5.30D-01 7.47D-01 6.88D-01 CP: 7.01D-01 E= -670.043402622749 Delta-E= -0.000000000818 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043402622749 IErMin= 7 ErrMin= 3.29D-07 ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.555D-02 0.153D-03 0.349D-01 0.941D-01 0.312D+00 Coeff-Com: 0.564D+00 Coeff: 0.166D-03-0.555D-02 0.153D-03 0.349D-01 0.941D-01 0.312D+00 Coeff: 0.564D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=9.74D-08 MaxDP=1.21D-05 DE=-8.18D-10 OVMax= 2.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.05D+00 5.30D-01 7.48D-01 6.90D-01 CP: 7.07D-01 6.73D-01 E= -670.043402622835 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043402622835 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.296D-02-0.946D-03 0.685D-02 0.261D-01 0.114D+00 Coeff-Com: 0.298D+00 0.559D+00 Coeff: 0.126D-03-0.296D-02-0.946D-03 0.685D-02 0.261D-01 0.114D+00 Coeff: 0.298D+00 0.559D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=1.62D-06 DE=-8.59D-11 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.05D+00 5.31D-01 7.47D-01 6.91D-01 CP: 7.19D-01 6.85D-01 7.51D-01 E= -670.043402622828 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -670.043402622835 IErMin= 9 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.485D-04-0.930D-03-0.536D-03-0.611D-03 0.230D-02 0.234D-01 Coeff-Com: 0.990D-01 0.338D+00 0.540D+00 Coeff: 0.485D-04-0.930D-03-0.536D-03-0.611D-03 0.230D-02 0.234D-01 Coeff: 0.990D-01 0.338D+00 0.540D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=5.30D-07 DE= 7.50D-12 OVMax= 4.01D-07 SCF Done: E(RB3LYP) = -670.043402623 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0039 KE= 6.674661126698D+02 PE=-3.365412221761D+03 EE= 1.121642090882D+03 Leave Link 502 at Fri Aug 2 21:10:00 2024, MaxMem= 262144000 cpu: 262.7 elap: 264.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 21:10:04 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 21:10:05 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 21:11:26 2024, MaxMem= 262144000 cpu: 80.8 elap: 81.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98386299D+00 1.85598704D+00 1.46158994D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030380 -0.000016399 0.000072604 2 6 0.000010860 0.000005664 -0.000010914 3 1 0.000003827 -0.000010157 -0.000006329 4 8 0.000025834 0.000027595 -0.000026746 5 8 -0.000039962 -0.000019464 -0.000005677 6 6 0.000051303 0.000024638 -0.000023798 7 8 -0.000052135 0.000006460 0.000001171 8 6 0.000007295 0.000002826 0.000007020 9 1 -0.000003220 0.000000453 0.000003145 10 1 -0.000002712 -0.000002964 -0.000005024 11 1 -0.000004179 0.000006174 -0.000007220 12 8 -0.000050942 -0.000039512 -0.000046793 13 6 0.000020253 -0.000019678 0.000064348 14 1 -0.000011482 0.000003685 -0.000010779 15 1 0.000000001 0.000006169 -0.000003489 16 1 -0.000001811 -0.000009725 -0.000005370 17 6 -0.000021415 -0.000010345 -0.000053603 18 6 0.000015272 0.000007723 0.000011038 19 1 0.000002801 0.000001052 0.000004122 20 1 -0.000005636 0.000002274 0.000002670 21 6 -0.000008716 0.000013394 0.000013836 22 1 0.000001011 -0.000001363 -0.000001933 23 1 0.000004951 -0.000003921 0.000005578 24 1 0.000006382 0.000001896 0.000000788 25 7 -0.000025383 -0.000048807 -0.000036261 26 1 0.000006880 0.000007574 0.000000949 27 1 0.000023197 0.000003639 0.000012581 28 1 0.000020530 0.000048008 0.000035335 29 1 -0.000003183 0.000013111 0.000008749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072604 RMS 0.000022359 Leave Link 716 at Fri Aug 2 21:11:27 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000053191 RMS 0.000012580 Search for a local minimum. Step number 23 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12580D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.88D-07 DEPred=-4.84D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.93D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 0 Eigenvalues --- 0.00028 0.00176 0.00264 0.00324 0.00409 Eigenvalues --- 0.00634 0.00661 0.01366 0.01575 0.01918 Eigenvalues --- 0.02094 0.02560 0.02922 0.03120 0.03123 Eigenvalues --- 0.05528 0.05618 0.05888 0.06088 0.06491 Eigenvalues --- 0.07319 0.07340 0.07474 0.07706 0.08061 Eigenvalues --- 0.08868 0.10066 0.10178 0.10494 0.11100 Eigenvalues --- 0.14445 0.15858 0.15964 0.15991 0.15993 Eigenvalues --- 0.15998 0.15999 0.16002 0.16013 0.16034 Eigenvalues --- 0.16061 0.16207 0.16289 0.16410 0.16524 Eigenvalues --- 0.16964 0.19045 0.21064 0.21565 0.25038 Eigenvalues --- 0.25064 0.25422 0.28359 0.28730 0.31047 Eigenvalues --- 0.32767 0.33894 0.33982 0.34703 0.34899 Eigenvalues --- 0.34937 0.34983 0.35094 0.35126 0.35201 Eigenvalues --- 0.35356 0.35401 0.35684 0.35772 0.36515 Eigenvalues --- 0.37120 0.38487 0.40318 0.42379 0.43582 Eigenvalues --- 0.44055 0.44157 0.45458 0.61458 0.70480 Eigenvalues --- 0.98974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.34821236D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.88D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1610984315D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.95D-06 Info= 0 Equed=N FErr= 2.03D-13 BErr= 5.31D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03758 -1.35306 0.31548 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00377150 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ITry= 1 IFail=0 DXMaxC= 1.87D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06614 0.00001 0.00003 -0.00001 0.00003 2.06617 R2 2.70917 -0.00004 -0.00007 -0.00002 -0.00009 2.70908 R3 2.71477 -0.00001 -0.00010 0.00005 -0.00005 2.71471 R4 2.82980 0.00000 -0.00003 0.00004 0.00001 2.82981 R5 2.72625 0.00001 0.00011 -0.00002 0.00009 2.72634 R6 2.91755 0.00002 0.00015 -0.00004 0.00011 2.91766 R7 2.67163 0.00002 -0.00016 0.00008 -0.00008 2.67155 R8 2.86918 0.00000 -0.00001 0.00006 0.00005 2.86922 R9 2.74375 -0.00004 0.00020 -0.00015 0.00005 2.74380 R10 2.31189 -0.00001 -0.00010 0.00004 -0.00006 2.31183 R11 2.81600 -0.00003 -0.00015 -0.00001 -0.00016 2.81583 R12 2.06081 0.00000 -0.00003 0.00001 -0.00002 2.06079 R13 2.06448 -0.00000 -0.00003 0.00001 -0.00002 2.06445 R14 2.06019 -0.00000 0.00001 -0.00000 0.00000 2.06019 R15 3.04825 -0.00002 0.00063 -0.00016 0.00047 3.04872 R16 2.07049 -0.00001 -0.00014 0.00001 -0.00012 2.07037 R17 2.05617 0.00000 -0.00003 0.00000 -0.00003 2.05614 R18 2.06396 0.00000 0.00010 0.00001 0.00011 2.06407 R19 2.51876 -0.00002 -0.00003 -0.00001 -0.00004 2.51872 R20 2.83845 0.00002 -0.00009 0.00007 -0.00002 2.83843 R21 2.04729 -0.00000 -0.00005 0.00002 -0.00003 2.04727 R22 2.04880 -0.00000 -0.00005 0.00002 -0.00003 2.04877 R23 2.06539 -0.00000 -0.00000 0.00000 0.00000 2.06539 R24 2.05910 -0.00001 -0.00003 0.00001 -0.00002 2.05908 R25 2.06612 0.00000 -0.00003 0.00001 -0.00002 2.06610 R26 1.92900 0.00000 -0.00003 0.00002 -0.00001 1.92899 R27 1.92935 -0.00001 -0.00003 0.00001 -0.00002 1.92933 R28 2.01867 0.00002 -0.00022 0.00007 -0.00015 2.01852 R29 1.93454 0.00001 0.00017 -0.00007 0.00010 1.93464 A1 1.91171 -0.00001 -0.00024 0.00008 -0.00016 1.91155 A2 1.90497 0.00001 0.00015 -0.00006 0.00010 1.90507 A3 1.97018 0.00000 0.00011 -0.00006 0.00005 1.97023 A4 1.80049 0.00001 -0.00007 0.00005 -0.00002 1.80047 A5 1.90822 0.00001 0.00021 -0.00006 0.00014 1.90836 A6 1.96043 -0.00002 -0.00019 0.00007 -0.00012 1.96031 A7 1.85932 0.00000 -0.00037 0.00016 -0.00021 1.85910 A8 1.82545 -0.00001 0.00014 -0.00012 0.00002 1.82547 A9 1.95302 0.00000 0.00001 -0.00004 -0.00003 1.95299 A10 1.91243 0.00002 0.00056 0.00001 0.00058 1.91301 A11 1.96241 -0.00001 0.00000 -0.00010 -0.00010 1.96230 A12 1.94446 -0.00001 -0.00032 0.00010 -0.00022 1.94423 A13 1.76387 0.00001 -0.00040 0.00014 -0.00026 1.76361 A14 1.78401 -0.00000 -0.00015 0.00005 -0.00009 1.78391 A15 2.09956 0.00002 -0.00048 0.00014 -0.00035 2.09921 A16 2.04402 -0.00003 0.00020 -0.00009 0.00011 2.04413 A17 2.13942 0.00001 0.00029 -0.00005 0.00024 2.13967 A18 1.88378 -0.00002 -0.00021 0.00008 -0.00014 1.88364 A19 1.92254 0.00001 0.00005 -0.00000 0.00004 1.92258 A20 1.93678 -0.00000 -0.00001 0.00003 0.00002 1.93680 A21 1.89293 -0.00001 -0.00006 -0.00002 -0.00007 1.89286 A22 1.90587 0.00000 0.00004 -0.00001 0.00003 1.90590 A23 1.89725 -0.00000 -0.00005 -0.00002 -0.00007 1.89718 A24 1.90797 0.00001 0.00003 0.00002 0.00005 1.90802 A25 2.27214 0.00005 0.00105 -0.00037 0.00069 2.27282 A26 1.90510 0.00002 0.00057 0.00004 0.00061 1.90571 A27 1.92294 0.00001 0.00005 0.00007 0.00012 1.92306 A28 1.91958 -0.00002 -0.00069 -0.00003 -0.00072 1.91885 A29 1.90769 -0.00000 0.00062 -0.00001 0.00061 1.90830 A30 1.86372 -0.00000 -0.00033 -0.00007 -0.00040 1.86332 A31 1.94357 -0.00000 -0.00020 -0.00000 -0.00020 1.94336 A32 2.05714 0.00002 0.00008 0.00000 0.00008 2.05722 A33 2.04822 -0.00003 -0.00009 -0.00001 -0.00010 2.04812 A34 2.17782 0.00001 0.00000 0.00001 0.00001 2.17784 A35 2.11739 -0.00001 -0.00002 -0.00001 -0.00003 2.11736 A36 2.12647 0.00001 0.00003 -0.00000 0.00003 2.12650 A37 2.03932 -0.00000 -0.00001 0.00001 -0.00000 2.03932 A38 1.93270 -0.00000 -0.00006 0.00001 -0.00006 1.93264 A39 1.92971 0.00001 -0.00001 0.00002 0.00002 1.92972 A40 1.93859 -0.00000 0.00003 -0.00003 0.00000 1.93860 A41 1.89260 0.00000 0.00003 -0.00000 0.00003 1.89263 A42 1.87867 0.00000 -0.00007 0.00004 -0.00003 1.87864 A43 1.88989 0.00000 0.00007 -0.00003 0.00004 1.88993 A44 1.90939 -0.00001 0.00017 -0.00010 0.00007 1.90946 A45 1.94119 -0.00002 0.00005 -0.00007 -0.00002 1.94118 A46 1.92834 0.00000 -0.00009 0.00001 -0.00007 1.92826 A47 1.92554 0.00001 0.00039 -0.00015 0.00023 1.92577 A48 1.91399 0.00002 0.00022 0.00005 0.00027 1.91426 A49 1.84463 -0.00001 -0.00076 0.00027 -0.00049 1.84414 A50 3.09511 0.00001 -0.00144 -0.00004 -0.00149 3.09362 A51 3.15330 -0.00001 0.00043 -0.00054 -0.00011 3.15319 D1 1.32264 0.00000 -0.00118 0.00049 -0.00069 1.32195 D2 -0.70415 -0.00001 -0.00122 0.00050 -0.00072 -0.70488 D3 -2.79329 0.00000 -0.00106 0.00042 -0.00064 -2.79393 D4 -1.67157 0.00000 0.00177 -0.00084 0.00093 -1.67064 D5 0.36002 0.00000 0.00153 -0.00075 0.00078 0.36080 D6 2.41281 0.00001 0.00164 -0.00076 0.00088 2.41369 D7 0.06271 0.00000 -0.00007 0.00009 0.00002 0.06273 D8 -3.07541 0.00000 0.00002 0.00010 0.00012 -3.07529 D9 -2.06984 0.00000 0.00001 0.00008 0.00008 -2.06975 D10 1.07523 0.00000 0.00009 0.00009 0.00018 1.07541 D11 2.22568 -0.00000 0.00008 0.00002 0.00009 2.22577 D12 -0.91244 -0.00001 0.00016 0.00003 0.00019 -0.91225 D13 -2.59699 -0.00002 -0.00017 -0.00036 -0.00053 -2.59752 D14 -0.57240 0.00000 0.00037 -0.00033 0.00004 -0.57236 D15 1.53494 -0.00001 0.00007 -0.00031 -0.00024 1.53470 D16 -0.27790 -0.00000 -0.00324 0.00033 -0.00291 -0.28081 D17 2.88372 0.00001 -0.00370 0.00054 -0.00316 2.88055 D18 -2.24328 -0.00001 -0.00348 0.00038 -0.00310 -2.24637 D19 0.91834 0.00000 -0.00394 0.00059 -0.00335 0.91499 D20 1.86749 -0.00000 -0.00348 0.00032 -0.00316 1.86433 D21 -1.25408 0.00001 -0.00394 0.00053 -0.00341 -1.25749 D22 0.13571 -0.00000 -0.00114 0.00065 -0.00049 0.13522 D23 2.12306 0.00001 -0.00125 0.00077 -0.00047 2.12259 D24 -1.97731 0.00000 -0.00106 0.00072 -0.00034 -1.97765 D25 -2.98102 0.00000 -0.00088 0.00051 -0.00037 -2.98139 D26 1.18945 0.00000 -0.00095 0.00050 -0.00045 1.18900 D27 -0.90658 0.00000 -0.00095 0.00047 -0.00048 -0.90706 D28 1.21034 0.00000 -0.00041 0.00041 -0.00001 1.21033 D29 -0.90238 0.00000 -0.00048 0.00040 -0.00008 -0.90247 D30 -2.99841 -0.00000 -0.00048 0.00037 -0.00011 -2.99852 D31 -0.94431 -0.00001 -0.00091 0.00039 -0.00052 -0.94482 D32 -3.05703 -0.00001 -0.00098 0.00039 -0.00059 -3.05762 D33 1.13013 -0.00001 -0.00098 0.00036 -0.00063 1.12951 D34 0.79283 0.00000 0.00043 -0.00006 0.00037 0.79321 D35 0.09945 -0.00003 0.00026 -0.00033 -0.00007 0.09939 D36 -3.06329 -0.00004 0.00075 -0.00055 0.00020 -3.06309 D37 1.18507 -0.00002 -0.00694 -0.00050 -0.00744 1.17763 D38 -3.00321 -0.00000 -0.00579 -0.00044 -0.00623 -3.00945 D39 -0.85425 -0.00001 -0.00648 -0.00042 -0.00690 -0.86114 D40 -1.93601 -0.00001 -0.00741 -0.00028 -0.00769 -1.94370 D41 0.15890 0.00000 -0.00626 -0.00023 -0.00648 0.15241 D42 2.30786 -0.00000 -0.00694 -0.00020 -0.00714 2.30071 D43 -2.16763 0.00001 0.00399 0.00113 0.00511 -2.16252 D44 1.97474 0.00002 0.00282 0.00150 0.00432 1.97907 D45 -0.08061 -0.00000 0.00315 0.00142 0.00458 -0.07603 D46 -3.14121 -0.00000 -0.00004 0.00004 0.00001 -3.14121 D47 -0.00358 -0.00000 -0.00002 0.00002 -0.00000 -0.00358 D48 -0.00338 -0.00000 -0.00013 0.00003 -0.00010 -0.00347 D49 3.13425 -0.00000 -0.00011 0.00001 -0.00010 3.13415 D50 1.03377 0.00000 0.00113 0.00013 0.00125 1.03503 D51 3.13190 0.00000 0.00112 0.00014 0.00127 3.13317 D52 -1.05270 0.00001 0.00123 0.00010 0.00133 -1.05137 D53 -2.10408 0.00000 0.00122 0.00014 0.00136 -2.10272 D54 -0.00595 0.00000 0.00121 0.00015 0.00137 -0.00458 D55 2.09264 0.00001 0.00132 0.00011 0.00143 2.09407 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.018703 0.001800 NO RMS Displacement 0.003772 0.001200 NO Predicted change in Energy=-2.036104D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 21:13:32 2024, MaxMem= 262144000 cpu: 124.3 elap: 124.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273360 -0.379641 -0.605806 2 6 0 0.602982 0.516985 0.388094 3 1 0 -0.981128 -0.848626 -1.549262 4 8 0 -0.849798 -1.201998 0.489406 5 8 0 0.574264 -0.919883 0.514673 6 6 0 1.904137 0.865280 -0.366559 7 8 0 -0.513001 0.825430 -0.423111 8 6 0 0.513933 1.206259 1.738015 9 1 0 0.374544 2.279439 1.603495 10 1 0 1.417948 1.032328 2.326215 11 1 0 -0.347359 0.806327 2.273532 12 8 0 2.799181 0.037406 -0.467322 13 6 0 2.016207 2.240922 -0.928140 14 1 0 2.076477 2.961926 -0.105436 15 1 0 2.908605 2.322950 -1.545209 16 1 0 1.116069 2.485845 -1.496290 17 6 0 -2.748468 -0.141908 -0.505997 18 6 0 -3.518740 -0.578406 -1.502311 19 1 0 -4.592607 -0.436003 -1.487758 20 1 0 -3.104064 -1.087724 -2.364896 21 6 0 -3.250462 0.578064 0.712911 22 1 0 -2.795383 1.568622 0.792012 23 1 0 -4.332470 0.698472 0.667831 24 1 0 -3.004357 0.026681 1.624386 25 7 0 2.814132 -2.536780 0.280628 26 1 0 3.580731 -2.752090 0.919340 27 1 0 2.869299 -3.149452 -0.534201 28 1 0 2.839370 -1.512824 -0.022404 29 1 0 1.912112 -2.664634 0.747657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304872 0.000000 3 H 1.093370 2.850903 0.000000 4 O 1.433584 2.252940 2.073231 0.000000 5 O 2.227341 1.442719 2.585372 1.451957 0.000000 6 C 3.421046 1.543961 3.558232 3.548306 2.394147 7 O 1.436565 1.413722 2.071189 2.248685 2.260023 8 C 3.347087 1.518327 4.154992 3.036197 2.453709 9 H 3.829791 2.153051 4.643546 3.854946 3.385423 10 H 4.222977 2.164731 4.930809 3.675425 2.793674 11 H 3.248781 2.131137 4.213584 2.732932 2.631117 12 O 4.096180 2.405207 4.030680 3.970705 2.613613 13 C 4.218115 2.588751 4.349151 4.698629 3.761861 14 H 4.757924 2.896980 5.094496 5.123981 4.208280 15 H 5.067080 3.509282 5.018858 5.539901 4.495356 16 H 3.835797 2.773187 3.939510 4.626857 3.992055 17 C 1.497472 3.530688 2.170562 2.391561 3.561960 18 C 2.425894 4.664987 2.552390 3.388075 4.575752 19 H 3.434883 5.605458 3.635495 4.301691 5.562412 20 H 2.635765 4.888377 2.286762 3.638930 4.674418 21 C 2.562253 3.867592 3.507527 2.996959 4.112380 22 H 2.840101 3.580220 3.823110 3.399000 4.198106 23 H 3.484628 4.946704 4.305869 3.971477 5.169001 24 H 2.852228 3.844700 3.864151 2.727629 3.864450 25 N 4.706018 3.771765 4.538982 3.905075 2.772389 26 H 5.613981 4.453770 5.525191 4.713514 3.543950 27 H 4.983834 4.407899 4.598906 4.321115 3.367239 28 H 4.305694 3.047960 4.167572 3.737448 2.402235 29 H 4.147323 3.459162 4.116378 3.135944 2.210944 6 7 8 9 10 6 C 0.000000 7 O 2.418128 0.000000 8 C 2.545225 2.422828 0.000000 9 H 2.867162 2.647453 1.090523 0.000000 10 H 2.741408 3.366031 1.092462 1.779411 0.000000 11 H 3.470272 2.701793 1.090205 1.772048 1.780494 12 O 1.223369 3.404921 3.384094 3.897930 3.271319 13 C 1.490075 2.942034 3.230439 3.017568 3.522704 14 H 2.119861 3.372081 2.987009 2.506553 3.173316 15 H 2.126728 3.899879 4.214381 4.041991 4.344616 16 H 2.126869 2.561749 3.529963 3.193920 4.100657 17 C 4.762416 2.437196 4.182871 4.479518 5.172937 18 C 5.725535 3.488537 5.472403 5.742035 6.451586 19 H 6.719979 4.400895 6.259345 6.449966 7.268367 20 H 5.734950 3.760890 5.931791 6.259922 6.851987 21 C 5.274243 2.974126 3.951726 4.102253 4.960157 22 H 4.891060 2.690376 3.460896 3.348462 4.515921 23 H 6.324007 3.974244 4.989065 5.052811 5.994081 24 H 5.362875 3.322213 3.712504 4.061075 4.589191 25 N 3.580636 4.782209 4.628740 5.558555 4.344225 26 H 4.189257 5.599953 5.073856 6.005331 4.580257 27 H 4.132519 5.220343 5.448205 6.345582 5.270264 28 H 2.578465 4.106871 3.987499 4.806264 3.743561 29 H 3.701598 4.408222 4.233146 5.247898 4.050131 11 12 13 14 15 11 H 0.000000 12 O 4.243139 0.000000 13 C 4.230272 2.383461 0.000000 14 H 4.022570 3.034152 1.095592 0.000000 15 H 5.242540 2.529333 1.088061 1.781481 0.000000 16 H 4.378808 3.144279 1.092258 1.755993 1.800587 17 C 3.793449 5.550680 5.343988 5.751028 6.257632 18 C 5.121731 6.431683 6.238102 6.766954 7.051983 19 H 5.806275 7.476894 7.152309 7.611401 7.992704 20 H 5.718554 6.301984 6.273860 6.952901 6.961090 21 C 3.303884 6.187361 5.761592 5.893112 6.788065 22 H 2.961218 5.935460 5.153863 5.146040 6.210241 23 H 4.297793 7.251622 6.725472 6.840743 7.744007 24 H 2.844095 6.168988 6.051802 6.117420 7.091002 25 N 5.014285 2.680688 4.992418 5.561380 5.192261 26 H 5.470472 3.211688 5.548972 5.996910 5.681706 27 H 5.820519 3.188331 5.471662 6.177487 5.565147 28 H 4.561252 1.613313 3.948236 4.540076 4.127576 29 H 4.413736 3.092585 5.184940 5.693238 5.579088 16 17 18 19 20 16 H 0.000000 17 C 4.777072 0.000000 18 C 5.556179 1.332850 0.000000 19 H 6.412976 2.109786 1.083366 0.000000 20 H 5.597714 2.115779 1.084165 1.846584 0.000000 21 C 5.252313 1.502030 2.513285 2.769951 3.502738 22 H 4.623536 2.147776 3.224422 3.527873 4.137334 23 H 6.129005 2.143170 2.646147 2.449749 3.727856 24 H 5.723986 2.152310 3.225981 3.524494 4.143213 25 N 5.591745 6.107103 6.864354 7.899382 6.642560 26 H 6.272622 6.993096 7.809723 8.829600 7.631697 27 H 5.979632 6.372238 6.953744 7.997007 6.578999 28 H 4.596896 5.773837 6.594605 7.651215 6.402529 29 H 5.674188 5.445806 6.237696 7.230163 6.110373 21 22 23 24 25 21 C 0.000000 22 H 1.092958 0.000000 23 H 1.089620 1.770655 0.000000 24 H 1.093334 1.764680 1.769233 0.000000 25 N 6.831429 6.970114 7.854343 6.498603 0.000000 26 H 7.602483 7.703220 8.636457 7.182064 1.020777 27 H 7.273317 7.490506 8.253295 7.017632 1.020958 28 H 6.480629 6.473717 7.536680 6.263476 1.068153 29 H 6.096595 6.331108 7.093071 5.673050 1.023769 26 27 28 29 26 H 0.000000 27 H 1.666377 0.000000 28 H 1.724030 1.715046 0.000000 29 H 1.679706 1.671651 1.667173 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.65D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302078 0.409714 -0.526825 2 6 0 -0.593865 -0.529844 0.386994 3 1 0 1.048055 0.837229 -1.500561 4 8 0 0.784051 1.248039 0.514340 5 8 0 -0.627281 0.910256 0.467196 6 6 0 -1.834336 -0.952970 -0.429100 7 8 0 0.578692 -0.818495 -0.348127 8 6 0 -0.557986 -1.172885 1.761959 9 1 0 -0.370238 -2.243301 1.671395 10 1 0 -1.500899 -1.017026 2.291201 11 1 0 0.254585 -0.722521 2.332438 12 8 0 -2.752764 -0.164979 -0.608519 13 6 0 -1.860884 -2.348718 -0.950164 14 1 0 -1.941835 -3.045730 -0.108772 15 1 0 -2.711793 -2.485349 -1.614366 16 1 0 -0.920316 -2.575012 -1.457264 17 6 0 2.776766 0.234223 -0.334678 18 6 0 3.586983 0.670042 -1.299095 19 1 0 4.662786 0.571111 -1.218211 20 1 0 3.204538 1.135456 -2.200504 21 6 0 3.233430 -0.427060 0.934282 22 1 0 2.812494 -1.432059 1.020007 23 1 0 4.320014 -0.505545 0.955401 24 1 0 2.913506 0.142026 1.811304 25 7 0 -2.909434 2.428486 0.051387 26 1 0 -3.719803 2.632718 0.637542 27 1 0 -2.939980 3.012944 -0.785173 28 1 0 -2.877899 1.395447 -0.218401 29 1 0 -2.041871 2.606623 0.564909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1637848 0.5058561 0.4356341 Leave Link 202 at Fri Aug 2 21:13:32 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.2916303015 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450885738 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2465417277 Hartrees. Leave Link 301 at Fri Aug 2 21:13:33 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.93D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 21:13:45 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 21:13:47 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000951 0.000092 -0.000272 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Aug 2 21:13:53 2024, MaxMem= 262144000 cpu: 6.4 elap: 6.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043370914548 DIIS: error= 2.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043370914548 IErMin= 1 ErrMin= 2.51D-04 ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=8.65D-05 MaxDP=7.23D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.65D-05 CP: 1.00D+00 E= -670.043402471967 Delta-E= -0.000031557419 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043402471967 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 2.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-01 0.104D+01 Coeff: -0.427D-01 0.104D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.31D-03 DE=-3.16D-05 OVMax= 2.07D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 1.06D+00 E= -670.043402277518 Delta-E= 0.000000194450 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043402471967 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-07 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.664D+00 0.378D+00 Coeff: -0.417D-01 0.664D+00 0.378D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.69D-06 MaxDP=4.93D-04 DE= 1.94D-07 OVMax= 1.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.84D-06 CP: 1.00D+00 1.05D+00 5.57D-01 E= -670.043402917024 Delta-E= -0.000000639506 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043402917024 IErMin= 4 ErrMin= 7.23D-06 ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 3.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.208D+00 0.186D+00 0.621D+00 Coeff: -0.145D-01 0.208D+00 0.186D+00 0.621D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=3.76D-04 DE=-6.40D-07 OVMax= 3.49D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.05D+00 5.94D-01 6.31D-01 E= -670.043402932748 Delta-E= -0.000000015724 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043402932748 IErMin= 5 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.405D-01 0.665D-01 0.397D+00 0.500D+00 Coeff: -0.350D-02 0.405D-01 0.665D-01 0.397D+00 0.500D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.36D-04 DE=-1.57D-08 OVMax= 1.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.05D+00 5.90D-01 6.94D-01 6.46D-01 E= -670.043402937867 Delta-E= -0.000000005119 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043402937867 IErMin= 6 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03-0.323D-02 0.123D-01 0.135D+00 0.263D+00 0.593D+00 Coeff: -0.193D-03-0.323D-02 0.123D-01 0.135D+00 0.263D+00 0.593D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=1.43D-05 DE=-5.12D-09 OVMax= 3.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.05D+00 5.98D-01 7.24D-01 6.85D-01 CP: 6.68D-01 E= -670.043402938223 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043402938223 IErMin= 7 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.540D-02 0.130D-02 0.415D-01 0.100D+00 0.310D+00 Coeff-Com: 0.552D+00 Coeff: 0.179D-03-0.540D-02 0.130D-02 0.415D-01 0.100D+00 0.310D+00 Coeff: 0.552D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=1.07D-05 DE=-3.57D-10 OVMax= 1.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.05D+00 5.98D-01 7.24D-01 6.89D-01 CP: 6.68D-01 6.26D-01 E= -670.043402938227 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043402938227 IErMin= 8 ErrMin= 7.05D-08 ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.268D-02-0.430D-03 0.956D-02 0.284D-01 0.111D+00 Coeff-Com: 0.291D+00 0.563D+00 Coeff: 0.118D-03-0.268D-02-0.430D-03 0.956D-02 0.284D-01 0.111D+00 Coeff: 0.291D+00 0.563D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=1.26D-06 DE=-3.41D-12 OVMax= 6.21D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.05D+00 5.99D-01 7.23D-01 6.90D-01 CP: 6.80D-01 6.33D-01 7.70D-01 E= -670.043402938246 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -670.043402938246 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 3.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-04-0.880D-03-0.374D-03 0.672D-03 0.433D-02 0.268D-01 Coeff-Com: 0.104D+00 0.339D+00 0.526D+00 Coeff: 0.455D-04-0.880D-03-0.374D-03 0.672D-03 0.433D-02 0.268D-01 Coeff: 0.104D+00 0.339D+00 0.526D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=4.94D-07 DE=-1.89D-11 OVMax= 2.39D-07 SCF Done: E(RB3LYP) = -670.043402938 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0039 KE= 6.674664658771D+02 PE=-3.365384901596D+03 EE= 1.121628491053D+03 Leave Link 502 at Fri Aug 2 21:18:17 2024, MaxMem= 262144000 cpu: 262.4 elap: 263.6 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 21:18:21 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 21:18:22 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 21:19:43 2024, MaxMem= 262144000 cpu: 81.0 elap: 81.4 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.98754521D+00 1.85382825D+00 1.38105218D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006188 -0.000022616 0.000031644 2 6 0.000020437 0.000036811 -0.000014706 3 1 -0.000003092 -0.000000599 -0.000002891 4 8 0.000047994 0.000018587 -0.000028125 5 8 -0.000057875 -0.000037207 0.000021752 6 6 -0.000022212 -0.000000168 0.000005495 7 8 -0.000019337 0.000003545 -0.000012398 8 6 0.000012002 -0.000006376 0.000009978 9 1 -0.000002785 0.000005340 0.000002159 10 1 0.000002876 0.000001865 -0.000000895 11 1 -0.000001217 0.000002627 -0.000005090 12 8 0.000019237 -0.000039610 -0.000048934 13 6 0.000020240 -0.000014353 0.000036299 14 1 -0.000007321 0.000009503 -0.000004254 15 1 0.000001881 0.000007247 -0.000001981 16 1 -0.000002935 -0.000003701 -0.000002500 17 6 -0.000002422 -0.000011528 -0.000033282 18 6 0.000011602 0.000002351 0.000005649 19 1 -0.000006846 0.000001689 0.000003769 20 1 0.000000238 -0.000002840 -0.000004163 21 6 -0.000006313 0.000017292 0.000015258 22 1 0.000000338 0.000001365 0.000000921 23 1 -0.000000630 -0.000001107 0.000006316 24 1 0.000001733 -0.000001335 0.000004736 25 7 -0.000067212 -0.000033049 -0.000002850 26 1 0.000010204 0.000004411 0.000000476 27 1 0.000017967 0.000003715 0.000006820 28 1 0.000022974 0.000061799 0.000013198 29 1 0.000016661 -0.000003658 -0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067212 RMS 0.000019550 Leave Link 716 at Fri Aug 2 21:19:44 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042859 RMS 0.000010264 Search for a local minimum. Step number 24 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10264D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.15D-07 DEPred=-2.04D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.11D-02 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 0 Eigenvalues --- 0.00025 0.00130 0.00243 0.00307 0.00410 Eigenvalues --- 0.00632 0.00651 0.01366 0.01590 0.01816 Eigenvalues --- 0.02167 0.02493 0.03003 0.03118 0.03123 Eigenvalues --- 0.05307 0.05614 0.05873 0.06054 0.06396 Eigenvalues --- 0.07322 0.07338 0.07366 0.07704 0.08014 Eigenvalues --- 0.08814 0.10059 0.10175 0.10431 0.11121 Eigenvalues --- 0.14942 0.15805 0.15962 0.15983 0.15993 Eigenvalues --- 0.15997 0.15999 0.16001 0.16013 0.16033 Eigenvalues --- 0.16048 0.16201 0.16309 0.16423 0.16527 Eigenvalues --- 0.16891 0.20506 0.21486 0.21591 0.24676 Eigenvalues --- 0.25058 0.25365 0.28409 0.28723 0.30989 Eigenvalues --- 0.32680 0.33779 0.33927 0.34698 0.34884 Eigenvalues --- 0.34932 0.34953 0.35101 0.35131 0.35203 Eigenvalues --- 0.35325 0.35357 0.35474 0.35896 0.36495 Eigenvalues --- 0.36575 0.38215 0.40912 0.42429 0.43747 Eigenvalues --- 0.44116 0.44139 0.46214 0.61421 0.72064 Eigenvalues --- 0.99151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.70332292D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.15D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1306700199D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.34D-07 Info= 0 Equed=N FErr= 4.59D-13 BErr= 4.54D-17 Old DIIS coefficients: 2.67496 -2.27636 0.60141 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.44932 -2.00000 0.55068 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00338613 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 1.61D-02 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06617 0.00000 0.00003 -0.00001 0.00002 2.06619 R2 2.70908 -0.00002 -0.00013 0.00002 -0.00011 2.70897 R3 2.71471 0.00001 -0.00001 0.00001 -0.00000 2.71471 R4 2.82981 0.00000 0.00004 -0.00002 0.00002 2.82983 R5 2.72634 0.00003 0.00007 0.00006 0.00012 2.72647 R6 2.91766 0.00000 0.00007 -0.00002 0.00004 2.91771 R7 2.67155 0.00002 0.00002 -0.00002 -0.00001 2.67154 R8 2.86922 0.00001 0.00007 0.00002 0.00008 2.86931 R9 2.74380 -0.00004 -0.00010 -0.00003 -0.00013 2.74367 R10 2.31183 0.00002 -0.00002 0.00002 -0.00001 2.31183 R11 2.81583 -0.00001 -0.00016 0.00003 -0.00013 2.81570 R12 2.06079 0.00001 -0.00001 0.00001 0.00000 2.06079 R13 2.06445 0.00000 -0.00002 0.00001 -0.00001 2.06445 R14 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 R15 3.04872 -0.00003 -0.00005 -0.00008 -0.00013 3.04859 R16 2.07037 0.00000 -0.00008 -0.00000 -0.00008 2.07029 R17 2.05614 0.00000 -0.00001 -0.00000 -0.00001 2.05612 R18 2.06407 0.00000 0.00008 0.00002 0.00010 2.06417 R19 2.51872 -0.00001 -0.00005 0.00002 -0.00003 2.51869 R20 2.83843 0.00003 0.00004 0.00004 0.00008 2.83851 R21 2.04727 0.00001 -0.00001 0.00001 0.00001 2.04727 R22 2.04877 0.00001 -0.00001 0.00002 0.00000 2.04878 R23 2.06539 0.00000 -0.00000 0.00001 0.00001 2.06540 R24 2.05908 0.00000 -0.00002 0.00001 -0.00001 2.05908 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 1.92899 0.00001 0.00001 0.00000 0.00001 1.92900 R27 1.92933 -0.00001 -0.00002 -0.00000 -0.00002 1.92931 R28 2.01852 0.00003 -0.00001 0.00003 0.00002 2.01854 R29 1.93464 -0.00002 0.00003 -0.00002 0.00001 1.93466 A1 1.91155 -0.00000 -0.00009 0.00005 -0.00004 1.91151 A2 1.90507 0.00000 0.00005 -0.00000 0.00004 1.90511 A3 1.97023 -0.00000 -0.00001 -0.00000 -0.00001 1.97021 A4 1.80047 0.00000 0.00002 -0.00001 0.00001 1.80048 A5 1.90836 0.00001 0.00011 -0.00002 0.00009 1.90845 A6 1.96031 -0.00000 -0.00008 -0.00000 -0.00009 1.96022 A7 1.85910 0.00001 -0.00005 0.00002 -0.00003 1.85907 A8 1.82547 -0.00001 -0.00006 0.00008 0.00002 1.82549 A9 1.95299 -0.00000 -0.00006 -0.00004 -0.00010 1.95289 A10 1.91301 0.00001 0.00046 -0.00006 0.00040 1.91340 A11 1.96230 -0.00002 -0.00014 -0.00003 -0.00017 1.96213 A12 1.94423 0.00001 -0.00013 0.00004 -0.00009 1.94414 A13 1.76361 0.00002 -0.00012 0.00015 0.00003 1.76364 A14 1.78391 0.00000 -0.00004 0.00005 0.00000 1.78392 A15 2.09921 0.00002 -0.00015 0.00005 -0.00010 2.09911 A16 2.04413 -0.00002 -0.00002 -0.00001 -0.00003 2.04410 A17 2.13967 -0.00000 0.00017 -0.00004 0.00013 2.13979 A18 1.88364 -0.00001 -0.00009 0.00004 -0.00005 1.88359 A19 1.92258 0.00000 0.00005 0.00001 0.00005 1.92264 A20 1.93680 0.00000 0.00003 0.00001 0.00003 1.93683 A21 1.89286 -0.00001 -0.00008 -0.00000 -0.00008 1.89278 A22 1.90590 -0.00000 0.00003 -0.00002 0.00001 1.90591 A23 1.89718 -0.00000 -0.00009 0.00001 -0.00008 1.89710 A24 1.90802 0.00000 0.00006 -0.00000 0.00006 1.90808 A25 2.27282 -0.00002 0.00032 -0.00015 0.00017 2.27299 A26 1.90571 0.00001 0.00042 0.00011 0.00053 1.90624 A27 1.92306 0.00001 0.00016 0.00002 0.00018 1.92324 A28 1.91885 -0.00001 -0.00050 -0.00008 -0.00058 1.91827 A29 1.90830 -0.00001 0.00037 0.00007 0.00044 1.90875 A30 1.86332 -0.00001 -0.00030 -0.00007 -0.00036 1.86296 A31 1.94336 -0.00000 -0.00015 -0.00004 -0.00019 1.94317 A32 2.05722 0.00000 0.00010 -0.00004 0.00006 2.05728 A33 2.04812 -0.00001 -0.00013 0.00003 -0.00010 2.04802 A34 2.17784 0.00001 0.00003 0.00001 0.00004 2.17788 A35 2.11736 -0.00000 -0.00004 0.00000 -0.00004 2.11732 A36 2.12650 0.00000 0.00004 -0.00000 0.00004 2.12653 A37 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 A38 1.93264 0.00000 -0.00005 0.00001 -0.00003 1.93261 A39 1.92972 0.00001 0.00004 0.00000 0.00004 1.92977 A40 1.93860 -0.00000 -0.00003 0.00002 -0.00001 1.93858 A41 1.89263 -0.00000 0.00003 -0.00001 0.00002 1.89265 A42 1.87864 -0.00000 -0.00001 -0.00001 -0.00001 1.87863 A43 1.88993 -0.00000 0.00001 -0.00002 -0.00001 1.88992 A44 1.90946 -0.00001 -0.00004 -0.00004 -0.00008 1.90938 A45 1.94118 -0.00002 -0.00015 -0.00003 -0.00018 1.94099 A46 1.92826 -0.00000 -0.00009 -0.00003 -0.00012 1.92814 A47 1.92577 0.00000 0.00014 -0.00000 0.00013 1.92591 A48 1.91426 0.00001 0.00033 0.00005 0.00038 1.91464 A49 1.84414 0.00002 -0.00019 0.00006 -0.00012 1.84402 A50 3.09362 -0.00001 -0.00095 -0.00006 -0.00101 3.09261 A51 3.15319 -0.00001 -0.00060 -0.00022 -0.00082 3.15236 D1 1.32195 0.00000 -0.00029 0.00017 -0.00012 1.32183 D2 -0.70488 -0.00000 -0.00032 0.00016 -0.00016 -0.70503 D3 -2.79393 0.00000 -0.00029 0.00018 -0.00010 -2.79403 D4 -1.67064 -0.00001 0.00028 0.00001 0.00029 -1.67035 D5 0.36080 -0.00001 0.00021 0.00005 0.00027 0.36107 D6 2.41369 -0.00000 0.00032 0.00002 0.00034 2.41403 D7 0.06273 0.00000 0.00008 0.00009 0.00017 0.06290 D8 -3.07529 0.00000 0.00014 0.00006 0.00019 -3.07510 D9 -2.06975 0.00000 0.00012 0.00004 0.00016 -2.06959 D10 1.07541 0.00000 0.00017 0.00001 0.00018 1.07559 D11 2.22577 -0.00000 0.00007 0.00008 0.00015 2.22592 D12 -0.91225 -0.00000 0.00013 0.00004 0.00017 -0.91208 D13 -2.59752 -0.00001 -0.00063 0.00042 -0.00021 -2.59772 D14 -0.57236 0.00001 -0.00016 0.00040 0.00024 -0.57213 D15 1.53470 0.00001 -0.00039 0.00048 0.00009 1.53479 D16 -0.28081 -0.00000 -0.00165 -0.00032 -0.00197 -0.28278 D17 2.88055 0.00001 -0.00158 -0.00041 -0.00198 2.87857 D18 -2.24637 -0.00000 -0.00176 -0.00040 -0.00216 -2.24853 D19 0.91499 0.00001 -0.00169 -0.00048 -0.00218 0.91281 D20 1.86433 -0.00001 -0.00183 -0.00038 -0.00222 1.86211 D21 -1.25749 0.00000 -0.00177 -0.00047 -0.00223 -1.25973 D22 0.13522 -0.00001 -0.00003 -0.00028 -0.00032 0.13491 D23 2.12259 0.00001 0.00008 -0.00025 -0.00017 2.12242 D24 -1.97765 0.00000 0.00014 -0.00031 -0.00016 -1.97781 D25 -2.98139 0.00001 -0.00019 0.00029 0.00010 -2.98129 D26 1.18900 0.00001 -0.00028 0.00030 0.00003 1.18903 D27 -0.90706 0.00000 -0.00032 0.00031 -0.00001 -0.90707 D28 1.21033 0.00000 0.00001 0.00032 0.00033 1.21066 D29 -0.90247 0.00000 -0.00008 0.00033 0.00026 -0.90221 D30 -2.99852 -0.00000 -0.00012 0.00034 0.00022 -2.99830 D31 -0.94482 -0.00000 -0.00039 0.00040 0.00000 -0.94482 D32 -3.05762 -0.00001 -0.00048 0.00041 -0.00007 -3.05769 D33 1.12951 -0.00001 -0.00052 0.00041 -0.00011 1.12940 D34 0.79321 -0.00000 0.00028 -0.00034 -0.00006 0.79314 D35 0.09939 -0.00002 -0.00067 -0.00044 -0.00112 0.09827 D36 -3.06309 -0.00003 -0.00075 -0.00035 -0.00110 -3.06420 D37 1.17763 -0.00001 -0.00496 -0.00099 -0.00595 1.17167 D38 -3.00945 -0.00000 -0.00415 -0.00082 -0.00497 -3.01442 D39 -0.86114 -0.00001 -0.00456 -0.00093 -0.00549 -0.86663 D40 -1.94370 -0.00000 -0.00489 -0.00108 -0.00597 -1.94967 D41 0.15241 0.00000 -0.00407 -0.00091 -0.00499 0.14743 D42 2.30071 0.00000 -0.00449 -0.00101 -0.00550 2.29521 D43 -2.16252 -0.00000 0.00603 0.00102 0.00705 -2.15547 D44 1.97907 0.00002 0.00583 0.00112 0.00695 1.98601 D45 -0.07603 0.00000 0.00577 0.00107 0.00684 -0.06920 D46 -3.14121 -0.00000 0.00002 -0.00010 -0.00008 -3.14129 D47 -0.00358 -0.00000 -0.00000 -0.00003 -0.00003 -0.00362 D48 -0.00347 -0.00000 -0.00003 -0.00007 -0.00010 -0.00358 D49 3.13415 0.00000 -0.00006 0.00000 -0.00005 3.13409 D50 1.03503 0.00000 0.00101 0.00023 0.00124 1.03627 D51 3.13317 0.00000 0.00105 0.00023 0.00128 3.13444 D52 -1.05137 0.00000 0.00107 0.00022 0.00129 -1.05008 D53 -2.10272 -0.00000 0.00107 0.00020 0.00126 -2.10146 D54 -0.00458 0.00000 0.00110 0.00019 0.00130 -0.00329 D55 2.09407 0.00000 0.00113 0.00018 0.00131 2.09538 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016101 0.001800 NO RMS Displacement 0.003386 0.001200 NO Predicted change in Energy=-9.127257D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 21:21:45 2024, MaxMem= 262144000 cpu: 121.1 elap: 121.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274194 -0.378721 -0.606684 2 6 0 0.602937 0.516155 0.387191 3 1 0 -0.982491 -0.846636 -1.550850 4 8 0 -0.850320 -1.202500 0.487262 5 8 0 0.573784 -0.920913 0.512138 6 6 0 1.904015 0.864844 -0.367461 7 8 0 -0.513521 0.825972 -0.422831 8 6 0 0.514916 1.203792 1.738065 9 1 0 0.375717 2.277182 1.605027 10 1 0 1.419210 1.028855 2.325528 11 1 0 -0.346225 0.803443 2.273508 12 8 0 2.799504 0.037379 -0.467587 13 6 0 2.015285 2.240196 -0.929730 14 1 0 2.068869 2.962573 -0.107823 15 1 0 2.910339 2.324094 -1.542674 16 1 0 1.117178 2.481584 -1.502689 17 6 0 -2.749203 -0.140683 -0.505983 18 6 0 -3.520084 -0.575879 -1.502374 19 1 0 -4.593910 -0.433206 -1.487074 20 1 0 -3.106016 -1.084382 -2.365733 21 6 0 -3.250340 0.578190 0.713978 22 1 0 -2.795829 1.569004 0.793173 23 1 0 -4.332480 0.697877 0.670243 24 1 0 -3.002791 0.026408 1.624822 25 7 0 2.815846 -2.535990 0.282847 26 1 0 3.578593 -2.749245 0.926848 27 1 0 2.877819 -3.149159 -0.531103 28 1 0 2.841149 -1.512163 -0.020656 29 1 0 1.911036 -2.665104 0.744115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304824 0.000000 3 H 1.093382 2.850751 0.000000 4 O 1.433526 2.252942 2.073164 0.000000 5 O 2.227276 1.442784 2.585233 1.451890 0.000000 6 C 3.421212 1.543984 3.558299 3.548356 2.394188 7 O 1.436562 1.413719 2.071226 2.248644 2.260090 8 C 3.347104 1.518371 4.154930 3.036218 2.453718 9 H 3.829842 2.153130 4.643546 3.854965 3.385476 10 H 4.222980 2.164789 4.930714 3.675450 2.793693 11 H 3.248714 2.131111 4.213468 2.732873 2.631016 12 O 4.097256 2.405156 4.032174 3.971178 2.613812 13 C 4.217079 2.588692 4.347526 4.698054 3.761584 14 H 4.752807 2.894643 5.089518 5.120901 4.207266 15 H 5.068688 3.509576 5.020729 5.540764 4.495755 16 H 3.834427 2.774708 3.935477 4.626384 3.991465 17 C 1.497483 3.530729 2.170574 2.391599 3.561962 18 C 2.425934 4.665008 2.552458 3.388059 4.575704 19 H 3.434904 5.605477 3.635566 4.301659 5.562352 20 H 2.635864 4.888419 2.286901 3.638913 4.674376 21 C 2.562222 3.867607 3.507523 2.997057 4.112417 22 H 2.840529 3.581191 3.823344 3.399974 4.199162 23 H 3.484641 4.946866 4.305950 3.971190 5.168840 24 H 2.851630 3.843548 3.863769 2.727157 3.863596 25 N 4.708875 3.771398 4.543537 3.906502 2.772704 26 H 5.614325 4.450684 5.528327 4.711786 3.541703 27 H 4.992019 4.410542 4.609067 4.327306 3.370758 28 H 4.308616 3.047951 4.171887 3.739093 2.402996 29 H 4.147035 3.458168 4.116575 3.135327 2.210036 6 7 8 9 10 6 C 0.000000 7 O 2.418482 0.000000 8 C 2.545137 2.422787 0.000000 9 H 2.867246 2.647444 1.090524 0.000000 10 H 2.741190 3.366019 1.092458 1.779416 0.000000 11 H 3.470168 2.701617 1.090203 1.771997 1.780527 12 O 1.223366 3.405879 3.383011 3.897074 3.269515 13 C 1.490006 2.941400 3.231465 3.019030 3.524110 14 H 2.120154 3.366456 2.985864 2.504073 3.175298 15 H 2.126787 3.901440 4.213831 4.041600 4.343282 16 H 2.126430 2.562484 3.535245 3.201475 4.105715 17 C 4.762637 2.437132 4.183042 4.479683 5.173098 18 C 5.725780 3.488556 5.472559 5.742226 6.451715 19 H 6.720230 4.400877 6.259503 6.450154 7.268505 20 H 5.735240 3.761031 5.931951 6.260152 6.852107 21 C 5.274378 2.973871 3.951871 4.102296 4.960332 22 H 4.891978 2.690668 3.462259 3.349527 4.517348 23 H 6.324443 3.974377 4.989333 5.053231 5.994285 24 H 5.361801 3.320941 3.711242 4.059642 4.588026 25 N 3.580504 4.783874 4.625787 5.555989 4.339499 26 H 4.188208 5.599036 5.066625 5.998609 4.570916 27 H 4.133679 5.226335 5.447992 6.345766 5.267227 28 H 2.578500 4.108824 3.985081 4.804200 3.739420 29 H 3.700836 4.407704 4.231483 5.246386 4.048221 11 12 13 14 15 11 H 0.000000 12 O 4.242177 0.000000 13 C 4.231042 2.383480 0.000000 14 H 4.020604 3.036447 1.095550 0.000000 15 H 5.242216 2.529261 1.088054 1.781719 0.000000 16 H 4.383762 3.142578 1.092313 1.755767 1.800507 17 C 3.793580 5.551697 5.343080 5.744785 6.259415 18 C 5.121835 6.433045 6.236867 6.760311 7.054205 19 H 5.806385 7.478193 7.151166 7.604359 7.994970 20 H 5.718644 6.303687 6.272372 6.946613 6.963595 21 C 3.304052 6.187826 5.761150 5.886818 6.789302 22 H 2.962775 5.936594 5.154194 5.139953 6.211819 23 H 4.297887 7.252318 6.725533 6.834582 7.745967 24 H 2.842872 6.168057 6.050428 6.111044 7.090663 25 N 5.011311 2.680606 4.992313 5.562804 5.192482 26 H 5.462534 3.211962 5.548453 5.997889 5.681890 27 H 5.820943 3.188134 5.472478 6.179550 5.566043 28 H 4.559010 1.613247 3.948248 4.541726 4.127735 29 H 4.411926 3.092089 5.184071 5.693984 5.578540 16 17 18 19 20 16 H 0.000000 17 C 4.776884 0.000000 18 C 5.554483 1.332834 0.000000 19 H 6.411924 2.109751 1.083370 0.000000 20 H 5.594312 2.115786 1.084167 1.846591 0.000000 21 C 5.254688 1.502072 2.513335 2.769970 3.502798 22 H 4.627679 2.147792 3.224066 3.527246 4.137071 23 H 6.132049 2.143235 2.646263 2.449839 3.727977 24 H 5.725676 2.152337 3.226406 3.525167 4.143554 25 N 5.590140 6.109789 6.868265 7.903088 6.647600 26 H 6.270788 6.992754 7.811265 8.830677 7.635237 27 H 5.979056 6.380826 6.964073 8.007310 6.590558 28 H 4.595489 5.776551 6.598288 7.654713 6.407117 29 H 5.671573 5.445483 6.237680 7.230069 6.110699 21 22 23 24 25 21 C 0.000000 22 H 1.092961 0.000000 23 H 1.089617 1.770669 0.000000 24 H 1.093334 1.764674 1.769227 0.000000 25 N 6.832467 6.971536 7.855351 6.497947 0.000000 26 H 7.599438 7.700546 8.633283 7.176770 1.020783 27 H 7.279952 7.497004 8.260226 7.022380 1.020947 28 H 6.481937 6.475449 7.538075 6.263101 1.068164 29 H 6.095873 6.331245 7.092009 5.671471 1.023777 26 27 28 29 26 H 0.000000 27 H 1.666324 0.000000 28 H 1.723936 1.715126 0.000000 29 H 1.679648 1.671873 1.667110 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.17D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302698 0.408702 -0.527752 2 6 0 -0.593708 -0.528785 0.387111 3 1 0 1.049161 0.833607 -1.502770 4 8 0 0.783851 1.249634 0.510819 5 8 0 -0.627344 0.911576 0.463617 6 6 0 -1.833792 -0.954115 -0.428471 7 8 0 0.579524 -0.819214 -0.346223 8 6 0 -0.558780 -1.168194 1.763842 9 1 0 -0.370746 -2.238813 1.676321 10 1 0 -1.502098 -1.011081 2.291981 11 1 0 0.253344 -0.716184 2.333652 12 8 0 -2.753070 -0.167258 -0.608494 13 6 0 -1.858752 -2.350327 -0.948169 14 1 0 -1.932660 -3.047290 -0.106141 15 1 0 -2.712345 -2.490195 -1.608226 16 1 0 -0.919898 -2.573583 -1.459888 17 6 0 2.777317 0.233961 -0.334313 18 6 0 3.588068 0.667518 -1.299279 19 1 0 4.663838 0.569007 -1.217396 20 1 0 3.206156 1.130620 -2.202106 21 6 0 3.233235 -0.424156 0.936609 22 1 0 2.813374 -1.429475 1.023881 23 1 0 4.319882 -0.501288 0.959271 24 1 0 2.911516 0.146354 1.812049 25 7 0 -2.912628 2.426288 0.050073 26 1 0 -3.719547 2.629228 0.641423 27 1 0 -2.950251 3.009769 -0.786866 28 1 0 -2.880583 1.392986 -0.218695 29 1 0 -2.042133 2.606795 0.557787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1643527 0.5056596 0.4355715 Leave Link 202 at Fri Aug 2 21:21:46 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.2788725957 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450879081 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2337846877 Hartrees. Leave Link 301 at Fri Aug 2 21:21:47 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.93D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 21:21:59 2024, MaxMem= 262144000 cpu: 12.0 elap: 12.1 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 21:22:00 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000775 0.000078 -0.000210 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Aug 2 21:22:07 2024, MaxMem= 262144000 cpu: 6.3 elap: 6.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043376807329 DIIS: error= 3.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043376807329 IErMin= 1 ErrMin= 3.32D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=5.49D-03 OVMax= 1.44D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.20D-05 CP: 1.00D+00 E= -670.043402815369 Delta-E= -0.000026008041 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043402815369 IErMin= 2 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-01 0.105D+01 Coeff: -0.504D-01 0.105D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.68D-03 DE=-2.60D-05 OVMax= 1.55D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.26D-06 CP: 1.00D+00 1.05D+00 E= -670.043402781890 Delta-E= 0.000000033479 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -670.043402815369 IErMin= 2 ErrMin= 2.91D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.654D+00 0.387D+00 Coeff: -0.415D-01 0.654D+00 0.387D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.85D-06 MaxDP=3.75D-04 DE= 3.35D-08 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 1.00D+00 1.04D+00 6.47D-01 E= -670.043403131960 Delta-E= -0.000000350070 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043403131960 IErMin= 4 ErrMin= 5.99D-06 ErrMax= 5.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.198D+00 0.191D+00 0.626D+00 Coeff: -0.138D-01 0.198D+00 0.191D+00 0.626D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.99D-04 DE=-3.50D-07 OVMax= 2.84D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-06 CP: 1.00D+00 1.04D+00 6.41D-01 6.10D-01 E= -670.043403141494 Delta-E= -0.000000009534 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043403141494 IErMin= 5 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-02 0.345D-01 0.679D-01 0.407D+00 0.494D+00 Coeff: -0.306D-02 0.345D-01 0.679D-01 0.407D+00 0.494D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.18D-04 DE=-9.53D-09 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.94D-07 CP: 1.00D+00 1.04D+00 6.48D-01 6.83D-01 6.43D-01 E= -670.043403144909 Delta-E= -0.000000003415 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043403144909 IErMin= 6 ErrMin= 6.45D-07 ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 5.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-04-0.474D-02 0.135D-01 0.148D+00 0.272D+00 0.571D+00 Coeff: -0.704D-04-0.474D-02 0.135D-01 0.148D+00 0.272D+00 0.571D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.44D-05 DE=-3.42D-09 OVMax= 3.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.19D-08 CP: 1.00D+00 1.04D+00 6.59D-01 7.13D-01 6.67D-01 CP: 6.30D-01 E= -670.043403145179 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043403145179 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 3.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03-0.516D-02 0.252D-02 0.505D-01 0.107D+00 0.294D+00 Coeff-Com: 0.551D+00 Coeff: 0.176D-03-0.516D-02 0.252D-02 0.505D-01 0.107D+00 0.294D+00 Coeff: 0.551D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.02D-05 DE=-2.71D-10 OVMax= 9.22D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 1.04D+00 6.58D-01 7.13D-01 6.70D-01 CP: 6.27D-01 6.04D-01 E= -670.043403145191 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -670.043403145191 IErMin= 8 ErrMin= 4.72D-08 ErrMax= 4.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.232D-02 0.101D-03 0.126D-01 0.301D-01 0.101D+00 Coeff-Com: 0.286D+00 0.573D+00 Coeff: 0.101D-03-0.232D-02 0.101D-03 0.126D-01 0.301D-01 0.101D+00 Coeff: 0.286D+00 0.573D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=1.20D-06 DE=-1.21D-11 OVMax= 4.17D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.04D+00 6.59D-01 7.12D-01 6.72D-01 CP: 6.39D-01 6.23D-01 8.38D-01 E= -670.043403145189 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -670.043403145191 IErMin= 9 ErrMin= 2.82D-08 ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-04-0.749D-03-0.180D-03 0.186D-02 0.548D-02 0.257D-01 Coeff-Com: 0.105D+00 0.335D+00 0.528D+00 Coeff: 0.374D-04-0.749D-03-0.180D-03 0.186D-02 0.548D-02 0.257D-01 Coeff: 0.105D+00 0.335D+00 0.528D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=5.09D-07 DE= 2.05D-12 OVMax= 1.70D-07 SCF Done: E(RB3LYP) = -670.043403145 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0039 KE= 6.674664891004D+02 PE=-3.365359384583D+03 EE= 1.121615707650D+03 Leave Link 502 at Fri Aug 2 21:26:30 2024, MaxMem= 262144000 cpu: 262.2 elap: 263.4 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 21:26:34 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 21:26:35 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 21:27:57 2024, MaxMem= 262144000 cpu: 81.2 elap: 81.6 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.99062446D+00 1.85122089D+00 1.40179437D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021787 -0.000015683 -0.000016161 2 6 0.000010010 0.000045226 -0.000012816 3 1 -0.000002460 0.000004646 0.000002539 4 8 0.000020180 -0.000000911 0.000001206 5 8 -0.000033416 -0.000022241 0.000007804 6 6 -0.000045361 -0.000009127 0.000028568 7 8 0.000024132 -0.000002395 0.000000937 8 6 0.000003279 -0.000007316 0.000001435 9 1 0.000000622 0.000002780 0.000000299 10 1 0.000003171 0.000002732 0.000001199 11 1 0.000000516 -0.000001344 0.000000228 12 8 0.000039873 -0.000029823 -0.000032462 13 6 0.000011892 0.000002384 -0.000000053 14 1 -0.000003837 0.000004111 0.000000168 15 1 0.000001317 0.000000827 0.000000959 16 1 -0.000000570 0.000000835 -0.000000819 17 6 0.000009799 -0.000003645 0.000007248 18 6 -0.000001443 -0.000003749 0.000000518 19 1 -0.000004983 0.000001799 0.000000827 20 1 0.000001886 -0.000001668 -0.000002010 21 6 0.000000156 0.000005217 0.000002265 22 1 0.000000023 0.000001121 0.000001379 23 1 -0.000002062 0.000001092 0.000001655 24 1 -0.000001076 -0.000001727 0.000002416 25 7 -0.000037669 -0.000013773 0.000009017 26 1 0.000002343 -0.000000321 0.000002897 27 1 0.000003853 0.000000005 -0.000000733 28 1 0.000007179 0.000048897 -0.000005793 29 1 0.000014434 -0.000007951 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048897 RMS 0.000014187 Leave Link 716 at Fri Aug 2 21:27:57 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047189 RMS 0.000007690 Search for a local minimum. Step number 25 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .76905D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.07D-07 DEPred=-9.13D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.92D-02 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 0 Eigenvalues --- 0.00022 0.00102 0.00236 0.00310 0.00412 Eigenvalues --- 0.00630 0.00672 0.01362 0.01564 0.01725 Eigenvalues --- 0.02199 0.02445 0.02788 0.03115 0.03121 Eigenvalues --- 0.05069 0.05617 0.05856 0.06017 0.06356 Eigenvalues --- 0.07322 0.07334 0.07346 0.07701 0.07970 Eigenvalues --- 0.08790 0.09915 0.10087 0.10491 0.11080 Eigenvalues --- 0.14931 0.15675 0.15960 0.15979 0.15993 Eigenvalues --- 0.15998 0.16001 0.16002 0.16009 0.16027 Eigenvalues --- 0.16049 0.16207 0.16330 0.16375 0.16592 Eigenvalues --- 0.16728 0.19218 0.21030 0.21601 0.25031 Eigenvalues --- 0.25061 0.25985 0.28460 0.28689 0.31062 Eigenvalues --- 0.32585 0.33218 0.33942 0.34709 0.34871 Eigenvalues --- 0.34932 0.34964 0.35076 0.35134 0.35201 Eigenvalues --- 0.35341 0.35360 0.35439 0.35841 0.36520 Eigenvalues --- 0.36799 0.37761 0.41100 0.42148 0.43836 Eigenvalues --- 0.44108 0.44196 0.44885 0.61510 0.72716 Eigenvalues --- 0.99052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.06108996D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.07D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6964622593D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.00D-06 Info= 0 Equed=N FErr= 6.27D-14 BErr= 3.26D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55115 -0.67809 0.12695 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132687 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 6.90D-03 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06619 -0.00000 0.00001 -0.00002 -0.00001 2.06618 R2 2.70897 0.00000 -0.00005 0.00003 -0.00002 2.70895 R3 2.71471 0.00002 0.00000 0.00008 0.00008 2.71479 R4 2.82983 -0.00000 0.00001 -0.00002 -0.00000 2.82983 R5 2.72647 0.00002 0.00006 0.00000 0.00006 2.72652 R6 2.91771 -0.00001 0.00001 -0.00005 -0.00004 2.91767 R7 2.67154 -0.00001 0.00001 -0.00003 -0.00002 2.67152 R8 2.86931 0.00000 0.00004 -0.00000 0.00004 2.86934 R9 2.74367 -0.00002 -0.00008 -0.00001 -0.00009 2.74358 R10 2.31183 0.00003 0.00000 0.00002 0.00003 2.31186 R11 2.81570 0.00001 -0.00005 0.00002 -0.00003 2.81567 R12 2.06079 0.00000 0.00000 -0.00000 0.00000 2.06079 R13 2.06445 0.00000 -0.00000 0.00000 0.00000 2.06445 R14 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 R15 3.04859 -0.00003 -0.00013 -0.00021 -0.00034 3.04826 R16 2.07029 0.00000 -0.00003 0.00000 -0.00003 2.07026 R17 2.05612 0.00000 -0.00000 -0.00001 -0.00001 2.05611 R18 2.06417 0.00000 0.00004 -0.00000 0.00004 2.06421 R19 2.51869 0.00001 -0.00001 0.00001 -0.00000 2.51869 R20 2.83851 0.00001 0.00005 -0.00003 0.00002 2.83853 R21 2.04727 0.00000 0.00001 -0.00000 0.00001 2.04728 R22 2.04878 0.00000 0.00001 -0.00000 0.00000 2.04878 R23 2.06540 0.00000 0.00000 -0.00000 0.00000 2.06540 R24 2.05908 0.00000 -0.00000 0.00000 0.00000 2.05908 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 1.92900 0.00000 0.00001 0.00000 0.00001 1.92901 R27 1.92931 0.00000 -0.00001 0.00001 -0.00000 1.92931 R28 2.01854 0.00002 0.00003 0.00006 0.00009 2.01863 R29 1.93466 -0.00001 -0.00001 -0.00001 -0.00002 1.93464 A1 1.91151 0.00000 -0.00000 0.00002 0.00002 1.91153 A2 1.90511 -0.00000 0.00001 -0.00005 -0.00004 1.90507 A3 1.97021 0.00000 -0.00001 0.00002 0.00001 1.97022 A4 1.80048 -0.00000 0.00001 0.00000 0.00001 1.80049 A5 1.90845 -0.00000 0.00003 -0.00005 -0.00002 1.90844 A6 1.96022 0.00001 -0.00003 0.00006 0.00003 1.96025 A7 1.85907 0.00001 0.00001 0.00004 0.00005 1.85912 A8 1.82549 -0.00001 0.00001 -0.00010 -0.00009 1.82540 A9 1.95289 -0.00000 -0.00005 -0.00002 -0.00007 1.95282 A10 1.91340 0.00000 0.00015 -0.00004 0.00011 1.91351 A11 1.96213 -0.00001 -0.00008 0.00003 -0.00005 1.96208 A12 1.94414 0.00001 -0.00002 0.00007 0.00005 1.94420 A13 1.76364 0.00000 0.00005 -0.00005 0.00000 1.76364 A14 1.78392 0.00001 0.00001 -0.00004 -0.00002 1.78390 A15 2.09911 0.00001 -0.00001 0.00005 0.00004 2.09915 A16 2.04410 0.00000 -0.00003 0.00001 -0.00002 2.04408 A17 2.13979 -0.00001 0.00004 -0.00006 -0.00002 2.13977 A18 1.88359 0.00000 -0.00001 0.00003 0.00002 1.88361 A19 1.92264 0.00000 0.00002 -0.00001 0.00001 1.92265 A20 1.93683 0.00000 0.00001 0.00001 0.00002 1.93685 A21 1.89278 -0.00000 -0.00004 0.00002 -0.00002 1.89276 A22 1.90591 -0.00000 0.00000 -0.00002 -0.00001 1.90590 A23 1.89710 0.00000 -0.00003 0.00001 -0.00002 1.89708 A24 1.90808 -0.00000 0.00003 -0.00001 0.00001 1.90810 A25 2.27299 -0.00005 0.00001 -0.00012 -0.00011 2.27288 A26 1.90624 0.00000 0.00021 -0.00001 0.00020 1.90644 A27 1.92324 0.00000 0.00008 -0.00003 0.00005 1.92329 A28 1.91827 0.00000 -0.00023 0.00002 -0.00021 1.91806 A29 1.90875 -0.00000 0.00017 0.00002 0.00018 1.90893 A30 1.86296 -0.00000 -0.00015 -0.00001 -0.00016 1.86280 A31 1.94317 0.00000 -0.00008 0.00002 -0.00006 1.94311 A32 2.05728 -0.00000 0.00002 -0.00002 0.00000 2.05728 A33 2.04802 0.00001 -0.00004 0.00004 0.00000 2.04802 A34 2.17788 -0.00000 0.00002 -0.00002 -0.00000 2.17787 A35 2.11732 0.00000 -0.00002 0.00002 -0.00000 2.11732 A36 2.12653 -0.00000 0.00002 -0.00002 -0.00000 2.12653 A37 2.03932 0.00000 0.00000 0.00000 0.00001 2.03933 A38 1.93261 0.00000 -0.00001 0.00001 -0.00000 1.93260 A39 1.92977 0.00000 0.00002 -0.00002 0.00000 1.92977 A40 1.93858 -0.00000 -0.00001 -0.00000 -0.00001 1.93857 A41 1.89265 -0.00000 0.00001 -0.00001 0.00000 1.89266 A42 1.87863 0.00000 -0.00000 0.00002 0.00002 1.87864 A43 1.88992 -0.00000 -0.00001 -0.00000 -0.00001 1.88991 A44 1.90938 -0.00000 -0.00005 0.00001 -0.00005 1.90933 A45 1.94099 -0.00001 -0.00010 0.00002 -0.00008 1.94091 A46 1.92814 -0.00001 -0.00006 -0.00005 -0.00010 1.92804 A47 1.92591 -0.00000 0.00004 -0.00000 0.00004 1.92595 A48 1.91464 -0.00000 0.00018 -0.00001 0.00017 1.91481 A49 1.84402 0.00002 -0.00001 0.00004 0.00003 1.84405 A50 3.09261 -0.00001 -0.00037 0.00017 -0.00020 3.09241 A51 3.15236 -0.00000 -0.00044 0.00005 -0.00039 3.15197 D1 1.32183 -0.00000 0.00002 0.00006 0.00008 1.32191 D2 -0.70503 0.00000 0.00000 0.00011 0.00011 -0.70492 D3 -2.79403 -0.00000 0.00002 0.00006 0.00008 -2.79395 D4 -1.67035 -0.00000 0.00004 -0.00039 -0.00035 -1.67070 D5 0.36107 -0.00000 0.00005 -0.00039 -0.00034 0.36073 D6 2.41403 -0.00001 0.00007 -0.00042 -0.00035 2.41368 D7 0.06290 -0.00000 0.00009 0.00002 0.00012 0.06302 D8 -3.07510 -0.00000 0.00009 0.00005 0.00014 -3.07496 D9 -2.06959 -0.00000 0.00008 0.00002 0.00010 -2.06949 D10 1.07559 -0.00000 0.00008 0.00005 0.00013 1.07572 D11 2.22592 0.00000 0.00007 0.00001 0.00008 2.22601 D12 -0.91208 0.00000 0.00007 0.00004 0.00011 -0.91197 D13 -2.59772 -0.00000 -0.00005 -0.00041 -0.00045 -2.59818 D14 -0.57213 0.00000 0.00013 -0.00047 -0.00035 -0.57248 D15 1.53479 0.00000 0.00008 -0.00046 -0.00038 1.53441 D16 -0.28278 0.00000 -0.00071 0.00047 -0.00025 -0.28303 D17 2.87857 0.00000 -0.00069 0.00042 -0.00027 2.87830 D18 -2.24853 0.00001 -0.00080 0.00058 -0.00022 -2.24875 D19 0.91281 0.00001 -0.00078 0.00053 -0.00025 0.91257 D20 1.86211 -0.00000 -0.00082 0.00049 -0.00033 1.86178 D21 -1.25973 -0.00000 -0.00080 0.00044 -0.00036 -1.26008 D22 0.13491 -0.00000 -0.00011 0.00053 0.00041 0.13532 D23 2.12242 0.00000 -0.00003 0.00051 0.00047 2.12289 D24 -1.97781 0.00000 -0.00005 0.00057 0.00052 -1.97729 D25 -2.98129 0.00000 0.00010 0.00023 0.00033 -2.98096 D26 1.18903 0.00001 0.00007 0.00025 0.00032 1.18935 D27 -0.90707 0.00000 0.00005 0.00025 0.00030 -0.90677 D28 1.21066 0.00000 0.00018 0.00017 0.00035 1.21101 D29 -0.90221 0.00000 0.00015 0.00019 0.00035 -0.90186 D30 -2.99830 0.00000 0.00013 0.00019 0.00033 -2.99798 D31 -0.94482 -0.00000 0.00007 0.00014 0.00021 -0.94461 D32 -3.05769 -0.00000 0.00004 0.00017 0.00020 -3.05748 D33 1.12940 -0.00000 0.00002 0.00017 0.00018 1.12958 D34 0.79314 -0.00000 -0.00008 0.00024 0.00016 0.79330 D35 0.09827 -0.00001 -0.00061 -0.00012 -0.00072 0.09755 D36 -3.06420 -0.00001 -0.00063 -0.00006 -0.00070 -3.06489 D37 1.17167 -0.00000 -0.00234 -0.00017 -0.00251 1.16917 D38 -3.01442 -0.00000 -0.00195 -0.00017 -0.00212 -3.01654 D39 -0.86663 -0.00000 -0.00215 -0.00016 -0.00231 -0.86894 D40 -1.94967 -0.00000 -0.00231 -0.00022 -0.00253 -1.95220 D41 0.14743 -0.00000 -0.00192 -0.00022 -0.00215 0.14528 D42 2.29521 -0.00000 -0.00213 -0.00021 -0.00234 2.29287 D43 -2.15547 0.00000 0.00324 0.00010 0.00334 -2.15212 D44 1.98601 0.00001 0.00328 0.00014 0.00342 1.98943 D45 -0.06920 0.00000 0.00319 0.00007 0.00326 -0.06594 D46 -3.14129 0.00000 -0.00004 0.00006 0.00002 -3.14127 D47 -0.00362 -0.00000 -0.00002 0.00001 -0.00001 -0.00362 D48 -0.00358 0.00000 -0.00004 0.00003 -0.00001 -0.00359 D49 3.13409 -0.00000 -0.00002 -0.00002 -0.00004 3.13406 D50 1.03627 -0.00000 0.00052 -0.00020 0.00033 1.03660 D51 3.13444 -0.00000 0.00054 -0.00021 0.00033 3.13477 D52 -1.05008 -0.00000 0.00054 -0.00023 0.00031 -1.04977 D53 -2.10146 -0.00000 0.00052 -0.00017 0.00036 -2.10110 D54 -0.00329 -0.00000 0.00054 -0.00018 0.00036 -0.00293 D55 2.09538 -0.00000 0.00054 -0.00020 0.00034 2.09572 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006897 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.471945D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 21:29:57 2024, MaxMem= 262144000 cpu: 118.7 elap: 119.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274507 -0.378699 -0.607059 2 6 0 0.602933 0.515818 0.386644 3 1 0 -0.983206 -0.846527 -1.551384 4 8 0 -0.850445 -1.202696 0.486637 5 8 0 0.573659 -0.921315 0.511161 6 6 0 1.904108 0.864707 -0.367708 7 8 0 -0.513487 0.825846 -0.423326 8 6 0 0.514870 1.202976 1.737781 9 1 0 0.375424 2.276384 1.605141 10 1 0 1.419240 1.028041 2.325129 11 1 0 -0.346158 0.802261 2.273132 12 8 0 2.799729 0.037356 -0.467781 13 6 0 2.015323 2.240112 -0.929813 14 1 0 2.066092 2.962775 -0.107998 15 1 0 2.911598 2.324851 -1.540844 16 1 0 1.118206 2.480365 -1.504839 17 6 0 -2.749434 -0.140394 -0.505826 18 6 0 -3.520750 -0.575414 -1.501955 19 1 0 -4.594545 -0.432527 -1.486274 20 1 0 -3.107078 -1.083959 -2.365482 21 6 0 -3.250008 0.578568 0.714327 22 1 0 -2.795539 1.569429 0.793183 23 1 0 -4.332182 0.698157 0.671140 24 1 0 -3.001953 0.026888 1.625096 25 7 0 2.816306 -2.535675 0.283325 26 1 0 3.577256 -2.748079 0.929737 27 1 0 2.881469 -3.148916 -0.530320 28 1 0 2.841627 -1.511815 -0.020232 29 1 0 1.910249 -2.665554 0.741901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304861 0.000000 3 H 1.093376 2.850926 0.000000 4 O 1.433517 2.252909 2.073165 0.000000 5 O 2.227232 1.442815 2.585250 1.451843 0.000000 6 C 3.421540 1.543964 3.558932 3.548467 2.394239 7 O 1.436606 1.413706 2.071228 2.248679 2.260028 8 C 3.346915 1.518391 4.154914 3.035903 2.453704 9 H 3.829564 2.153157 4.643501 3.854582 3.385464 10 H 4.222903 2.164821 4.930832 3.675284 2.793828 11 H 3.248384 2.131117 4.213225 2.732348 2.630840 12 O 4.097792 2.405178 4.033118 3.971450 2.613957 13 C 4.217265 2.588647 4.347973 4.698072 3.761572 14 H 4.751221 2.893631 5.088454 5.119660 4.206764 15 H 5.069971 3.509665 5.022674 5.541411 4.496030 16 H 3.834753 2.775366 3.935265 4.626716 3.991518 17 C 1.497480 3.530649 2.170571 2.391574 3.561888 18 C 2.425932 4.665014 2.552465 3.387995 4.575639 19 H 3.434905 5.605440 3.635575 4.301607 5.562283 20 H 2.635861 4.888524 2.286911 3.638829 4.674329 21 C 2.562231 3.867359 3.507526 2.997107 4.112341 22 H 2.840672 3.581198 3.823400 3.400300 4.199385 23 H 3.484650 4.946670 4.305961 3.971118 5.168709 24 H 2.851506 3.842918 3.863705 2.727078 3.863281 25 N 4.709573 3.771115 4.544851 3.906818 2.772641 26 H 5.613849 4.449109 5.528985 4.710528 3.540320 27 H 4.995210 4.411669 4.612947 4.330029 3.372370 28 H 4.309393 3.047720 4.173293 3.739500 2.403071 29 H 4.146332 3.457804 4.115835 3.134731 2.209544 6 7 8 9 10 6 C 0.000000 7 O 2.418547 0.000000 8 C 2.545092 2.422835 0.000000 9 H 2.867375 2.647433 1.090524 0.000000 10 H 2.741011 3.366054 1.092458 1.779409 0.000000 11 H 3.470105 2.701748 1.090202 1.771984 1.780536 12 O 1.223382 3.406038 3.382863 3.897116 3.269182 13 C 1.489990 2.941353 3.231574 3.019367 3.524071 14 H 2.120277 3.364539 2.984976 2.502866 3.175172 15 H 2.126807 3.902188 4.213347 4.041257 4.342188 16 H 2.126278 2.563108 3.536993 3.203952 4.107130 17 C 4.762852 2.437188 4.182594 4.479033 5.172754 18 C 5.726216 3.488639 5.472183 5.741687 6.451445 19 H 6.720602 4.400954 6.259035 6.449468 7.268126 20 H 5.735886 3.761122 5.931724 6.259838 6.852002 21 C 5.274238 2.973878 3.951158 4.101205 4.959697 22 H 4.891930 2.690831 3.461988 3.348741 4.517115 23 H 6.324417 3.974492 4.988635 5.052198 5.993610 24 H 5.361216 3.320667 3.709977 4.057993 4.586862 25 N 3.580300 4.784005 4.624885 5.555269 4.338298 26 H 4.187482 5.598026 5.063791 5.996092 4.567628 27 H 4.134108 5.228375 5.448306 6.346206 5.266751 28 H 2.578282 4.109006 3.984282 4.803587 3.738284 29 H 3.700542 4.407054 4.231357 5.246296 4.048498 11 12 13 14 15 11 H 0.000000 12 O 4.241968 0.000000 13 C 4.231177 2.383465 0.000000 14 H 4.019520 3.037391 1.095536 0.000000 15 H 5.241915 2.529153 1.088048 1.781819 0.000000 16 H 4.385597 3.141863 1.092335 1.755669 1.800483 17 C 3.793012 5.552140 5.343172 5.742579 6.260670 18 C 5.121261 6.433775 6.237198 6.758306 7.056072 19 H 5.805741 7.478864 7.151434 7.602092 7.996768 20 H 5.718151 6.304680 6.272925 6.945069 6.965951 21 C 3.303371 6.187860 5.760871 5.884011 6.789749 22 H 2.962814 5.936692 5.153923 5.137022 6.212066 23 H 4.297162 7.252445 6.725436 6.831797 7.746700 24 H 2.841550 6.167638 6.049709 6.108038 7.090409 25 N 5.010223 2.680471 4.992136 5.563174 5.192435 26 H 5.459194 3.211892 5.547938 5.997862 5.681680 27 H 5.821402 3.187933 5.472790 6.180288 5.566344 28 H 4.558118 1.613067 3.948047 4.542148 4.127610 29 H 4.411551 3.091962 5.183747 5.694269 5.578330 16 17 18 19 20 16 H 0.000000 17 C 4.777556 0.000000 18 C 5.554971 1.332833 0.000000 19 H 6.412551 2.109752 1.083373 0.000000 20 H 5.594474 2.115785 1.084169 1.846599 0.000000 21 C 5.255742 1.502083 2.513341 2.769970 3.502806 22 H 4.629050 2.147800 3.223963 3.527063 4.136990 23 H 6.133341 2.143247 2.646270 2.449840 3.727987 24 H 5.726408 2.152342 3.226510 3.525341 4.143639 25 N 5.589430 6.110449 6.869362 7.904140 6.649071 26 H 6.269825 6.991985 7.811228 8.830471 7.635973 27 H 5.978929 6.384267 6.968170 8.011454 6.595041 28 H 4.594751 5.777244 6.599408 7.655768 6.408615 29 H 5.670595 5.444805 6.236933 7.229351 6.109897 21 22 23 24 25 21 C 0.000000 22 H 1.092962 0.000000 23 H 1.089618 1.770672 0.000000 24 H 1.093335 1.764687 1.769221 0.000000 25 N 6.832601 6.971703 7.855504 6.497632 0.000000 26 H 7.597665 7.698833 8.631490 7.174256 1.020788 27 H 7.282739 7.499524 8.263186 7.024685 1.020945 28 H 6.482075 6.475596 7.538269 6.262758 1.068212 29 H 6.095354 6.331046 7.091368 5.670891 1.023768 26 27 28 29 26 H 0.000000 27 H 1.666301 0.000000 28 H 1.723932 1.715190 0.000000 29 H 1.679584 1.671961 1.667161 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.66D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302959 0.408605 -0.528112 2 6 0 -0.593641 -0.528442 0.386893 3 1 0 1.049770 0.833104 -1.503389 4 8 0 0.783876 1.250013 0.509941 5 8 0 -0.627274 0.911996 0.462524 6 6 0 -1.833812 -0.954342 -0.428221 7 8 0 0.579567 -0.819195 -0.346324 8 6 0 -0.558606 -1.166927 1.764072 9 1 0 -0.370245 -2.237550 1.677294 10 1 0 -1.501995 -1.009750 2.292067 11 1 0 0.253367 -0.714300 2.333607 12 8 0 -2.753303 -0.167750 -0.608418 13 6 0 -1.858600 -2.350767 -0.947313 14 1 0 -1.929593 -3.047646 -0.104984 15 1 0 -2.713496 -2.491752 -1.605436 16 1 0 -0.920647 -2.573064 -1.461145 17 6 0 2.777498 0.233817 -0.334122 18 6 0 3.588606 0.667002 -1.298953 19 1 0 4.664344 0.568420 -1.216680 20 1 0 3.207030 1.129835 -2.202062 21 6 0 3.232945 -0.423962 0.937156 22 1 0 2.813250 -1.429351 1.024421 23 1 0 4.319598 -0.500863 0.960359 24 1 0 2.910698 0.146666 1.812326 25 7 0 -2.913359 2.425661 0.050008 26 1 0 -3.718598 2.628009 0.643855 27 1 0 -2.954264 3.008827 -0.786994 28 1 0 -2.881233 1.392242 -0.218491 29 1 0 -2.041496 2.607139 0.555003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1646029 0.5056120 0.4355428 Leave Link 202 at Fri Aug 2 21:29:57 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 411 symmetry adapted cartesian basis functions of A symmetry. There are 398 symmetry adapted basis functions of A symmetry. 398 basis functions, 612 primitive gaussians, 411 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 906.2803845766 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0450891642 Hartrees. Nuclear repulsion after empirical dispersion term = 906.2352954123 Hartrees. Leave Link 301 at Fri Aug 2 21:29:58 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 4.93D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 411 411 411 411 411 MxSgAt= 29 MxSgA2= 29. Leave Link 302 at Fri Aug 2 21:30:10 2024, MaxMem= 262144000 cpu: 12.1 elap: 12.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Aug 2 21:30:12 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "/tmp/Gau-1379820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000004 -0.000036 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Aug 2 21:30:18 2024, MaxMem= 262144000 cpu: 6.4 elap: 6.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261798777 LenY= 261629415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -670.043398630028 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -670.043398630028 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 3.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.404 Goal= None Shift= 0.000 RMSDP=2.91D-05 MaxDP=2.61D-03 OVMax= 6.67D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.87D-05 CP: 1.00D+00 E= -670.043403148016 Delta-E= -0.000004517988 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -670.043403148016 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 3.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.02D-06 MaxDP=6.13D-04 DE=-4.52D-06 OVMax= 7.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 1.00D+00 1.05D+00 E= -670.043403178444 Delta-E= -0.000000030428 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -670.043403178444 IErMin= 3 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.588D+00 0.450D+00 Coeff: -0.378D-01 0.588D+00 0.450D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.07D-04 DE=-3.04D-08 OVMax= 2.55D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.05D+00 8.02D-01 E= -670.043403190234 Delta-E= -0.000000011790 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -670.043403190234 IErMin= 4 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.972D-02 0.133D+00 0.280D+00 0.597D+00 Coeff: -0.972D-02 0.133D+00 0.280D+00 0.597D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=5.33D-05 DE=-1.18D-08 OVMax= 1.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.93D-07 CP: 1.00D+00 1.05D+00 7.42D-01 6.61D-01 E= -670.043403191980 Delta-E= -0.000000001746 Rises=F Damp=F DIIS: error= 6.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -670.043403191980 IErMin= 5 ErrMin= 6.56D-07 ErrMax= 6.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-03 0.819D-03 0.105D+00 0.348D+00 0.547D+00 Coeff: -0.800D-03 0.819D-03 0.105D+00 0.348D+00 0.547D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.09D-05 DE=-1.75D-09 OVMax= 3.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.89D-08 CP: 1.00D+00 1.05D+00 7.74D-01 6.98D-01 7.55D-01 E= -670.043403192230 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -670.043403192230 IErMin= 6 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.107D-01 0.391D-01 0.159D+00 0.330D+00 0.483D+00 Coeff: 0.327D-03-0.107D-01 0.391D-01 0.159D+00 0.330D+00 0.483D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=4.59D-06 DE=-2.50D-10 OVMax= 1.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.05D+00 7.87D-01 7.12D-01 7.15D-01 CP: 5.42D-01 E= -670.043403192265 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -670.043403192265 IErMin= 7 ErrMin= 3.84D-08 ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 4.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.592D-02 0.124D-01 0.554D-01 0.124D+00 0.244D+00 Coeff-Com: 0.570D+00 Coeff: 0.244D-03-0.592D-02 0.124D-01 0.554D-01 0.124D+00 0.244D+00 Coeff: 0.570D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.90D-06 DE=-3.48D-11 OVMax= 3.59D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.05D+00 7.87D-01 7.12D-01 7.13D-01 CP: 5.53D-01 9.56D-01 E= -670.043403192249 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -670.043403192265 IErMin= 8 ErrMin= 1.57D-08 ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.120D-02 0.379D-03 0.316D-02 0.906D-02 0.421D-01 Coeff-Com: 0.237D+00 0.709D+00 Coeff: 0.654D-04-0.120D-02 0.379D-03 0.316D-02 0.906D-02 0.421D-01 Coeff: 0.237D+00 0.709D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.30D-09 MaxDP=5.98D-07 DE= 1.57D-11 OVMax= 2.39D-07 SCF Done: E(RB3LYP) = -670.043403192 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0039 KE= 6.674664495988D+02 PE=-3.365361957323D+03 EE= 1.121616809120D+03 Leave Link 502 at Fri Aug 2 21:34:13 2024, MaxMem= 262144000 cpu: 233.3 elap: 234.5 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Aug 2 21:34:17 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Aug 2 21:34:18 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Aug 2 21:35:39 2024, MaxMem= 262144000 cpu: 81.0 elap: 81.4 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole =-2.99099925D+00 1.85015300D+00 1.46011885D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022626 -0.000007001 -0.000018221 2 6 -0.000008139 0.000018804 -0.000002643 3 1 -0.000000891 0.000004241 0.000001929 4 8 0.000010631 0.000000328 0.000000548 5 8 -0.000001658 -0.000013740 0.000013192 6 6 -0.000030164 -0.000011905 0.000019040 7 8 0.000023428 0.000004601 -0.000000894 8 6 -0.000000417 -0.000004222 -0.000001207 9 1 0.000001212 0.000001172 -0.000000432 10 1 0.000002463 0.000001252 0.000001484 11 1 0.000002458 -0.000001435 0.000000783 12 8 0.000024477 -0.000016247 -0.000017006 13 6 0.000004831 0.000006805 -0.000004258 14 1 -0.000001170 0.000000812 -0.000000077 15 1 -0.000000356 -0.000001459 -0.000000509 16 1 -0.000000919 0.000000732 -0.000002489 17 6 0.000009772 0.000004382 0.000009777 18 6 -0.000003475 -0.000002766 -0.000001697 19 1 -0.000002852 -0.000000447 0.000001224 20 1 0.000000996 -0.000001168 -0.000001010 21 6 0.000000878 -0.000000115 -0.000000798 22 1 0.000000518 0.000000580 0.000002095 23 1 -0.000001310 0.000001885 0.000000676 24 1 -0.000001665 -0.000000535 0.000002164 25 7 -0.000012685 -0.000007104 0.000006302 26 1 -0.000000707 -0.000000942 0.000000326 27 1 -0.000000908 -0.000001089 -0.000000934 28 1 0.000000390 0.000029493 -0.000006124 29 1 0.000007886 -0.000004912 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030164 RMS 0.000008721 Leave Link 716 at Fri Aug 2 21:35:40 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021449 RMS 0.000004669 Search for a local minimum. Step number 26 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46686D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.71D-08 DEPred=-4.47D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.44D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 0 Eigenvalues --- 0.00023 0.00104 0.00223 0.00294 0.00421 Eigenvalues --- 0.00631 0.00671 0.01359 0.01496 0.01677 Eigenvalues --- 0.02134 0.02405 0.02807 0.03114 0.03124 Eigenvalues --- 0.04853 0.05615 0.05849 0.05981 0.06346 Eigenvalues --- 0.07314 0.07329 0.07351 0.07709 0.07995 Eigenvalues --- 0.08903 0.09827 0.10123 0.10478 0.11087 Eigenvalues --- 0.14002 0.15807 0.15959 0.15978 0.15993 Eigenvalues --- 0.15998 0.15999 0.16003 0.16012 0.16022 Eigenvalues --- 0.16060 0.16218 0.16264 0.16345 0.16581 Eigenvalues --- 0.16629 0.17800 0.21228 0.21968 0.25028 Eigenvalues --- 0.25065 0.25491 0.28473 0.28723 0.31062 Eigenvalues --- 0.32562 0.32988 0.33955 0.34697 0.34881 Eigenvalues --- 0.34933 0.34968 0.35072 0.35134 0.35201 Eigenvalues --- 0.35355 0.35389 0.35472 0.35723 0.36517 Eigenvalues --- 0.36947 0.37618 0.40223 0.42132 0.43529 Eigenvalues --- 0.44063 0.44154 0.45002 0.61471 0.70815 Eigenvalues --- 0.98834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.85603055D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.71D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1901543114D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.05D-07 Info= 0 Equed=N FErr= 3.04D-14 BErr= 7.73D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54385 -0.74372 0.19987 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021009 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 9.47D-04 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 -0.00000 -0.00001 0.00001 -0.00001 2.06618 R2 2.70895 0.00001 0.00001 -0.00000 0.00001 2.70896 R3 2.71479 0.00001 0.00005 -0.00001 0.00003 2.71482 R4 2.82983 -0.00000 -0.00001 -0.00000 -0.00001 2.82982 R5 2.72652 0.00001 0.00001 0.00003 0.00004 2.72656 R6 2.91767 -0.00001 -0.00003 0.00000 -0.00003 2.91764 R7 2.67152 -0.00001 -0.00001 -0.00000 -0.00001 2.67150 R8 2.86934 -0.00000 0.00000 -0.00000 0.00000 2.86935 R9 2.74358 -0.00000 -0.00002 -0.00003 -0.00005 2.74353 R10 2.31186 0.00002 0.00002 0.00001 0.00003 2.31188 R11 2.81567 0.00001 0.00001 0.00002 0.00003 2.81570 R12 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R13 2.06445 0.00000 0.00000 0.00001 0.00001 2.06446 R14 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 R15 3.04826 -0.00002 -0.00016 -0.00019 -0.00035 3.04791 R16 2.07026 0.00000 0.00000 0.00000 0.00001 2.07027 R17 2.05611 -0.00000 -0.00000 0.00000 0.00000 2.05611 R18 2.06421 0.00000 0.00000 0.00000 0.00001 2.06422 R19 2.51869 0.00001 0.00001 0.00000 0.00001 2.51870 R20 2.83853 0.00000 -0.00001 0.00003 0.00002 2.83855 R21 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R22 2.04878 0.00000 0.00000 0.00001 0.00001 2.04879 R23 2.06540 0.00000 -0.00000 0.00000 0.00000 2.06540 R24 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R25 2.06610 0.00000 0.00000 0.00000 0.00001 2.06611 R26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 R27 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92930 R28 2.01863 0.00001 0.00004 0.00005 0.00010 2.01872 R29 1.93464 -0.00001 -0.00001 -0.00002 -0.00003 1.93461 A1 1.91153 0.00000 0.00002 0.00003 0.00004 1.91158 A2 1.90507 -0.00000 -0.00003 0.00000 -0.00003 1.90504 A3 1.97022 -0.00000 0.00001 -0.00000 0.00000 1.97022 A4 1.80049 -0.00001 0.00000 -0.00002 -0.00002 1.80047 A5 1.90844 0.00000 -0.00003 0.00001 -0.00002 1.90842 A6 1.96025 0.00001 0.00003 -0.00002 0.00001 1.96026 A7 1.85912 0.00000 0.00003 0.00002 0.00005 1.85917 A8 1.82540 0.00000 -0.00005 0.00008 0.00003 1.82543 A9 1.95282 -0.00001 -0.00002 -0.00002 -0.00004 1.95278 A10 1.91351 -0.00001 -0.00002 -0.00011 -0.00013 1.91338 A11 1.96208 0.00000 0.00001 0.00002 0.00003 1.96211 A12 1.94420 0.00001 0.00005 0.00002 0.00006 1.94426 A13 1.76364 0.00001 -0.00001 0.00013 0.00013 1.76377 A14 1.78390 -0.00000 -0.00001 0.00004 0.00002 1.78392 A15 2.09915 0.00001 0.00004 0.00007 0.00011 2.09926 A16 2.04408 -0.00000 -0.00000 -0.00004 -0.00004 2.04404 A17 2.13977 -0.00001 -0.00004 -0.00003 -0.00007 2.13970 A18 1.88361 0.00000 0.00002 0.00002 0.00004 1.88365 A19 1.92265 -0.00000 -0.00000 0.00001 0.00001 1.92266 A20 1.93685 0.00000 0.00000 0.00000 0.00001 1.93686 A21 1.89276 -0.00000 0.00001 -0.00001 -0.00001 1.89275 A22 1.90590 -0.00000 -0.00001 -0.00000 -0.00001 1.90589 A23 1.89708 0.00000 0.00000 0.00001 0.00001 1.89709 A24 1.90810 -0.00000 -0.00000 -0.00001 -0.00001 1.90809 A25 2.27288 -0.00002 -0.00009 -0.00014 -0.00023 2.27265 A26 1.90644 0.00000 0.00001 0.00001 0.00002 1.90645 A27 1.92329 -0.00000 -0.00001 0.00000 -0.00000 1.92328 A28 1.91806 0.00000 0.00000 0.00001 0.00001 1.91807 A29 1.90893 0.00000 0.00001 -0.00002 -0.00001 1.90892 A30 1.86280 -0.00000 -0.00001 0.00002 0.00000 1.86280 A31 1.94311 -0.00000 0.00000 -0.00002 -0.00002 1.94309 A32 2.05728 -0.00001 -0.00001 -0.00001 -0.00002 2.05726 A33 2.04802 0.00001 0.00002 -0.00000 0.00002 2.04804 A34 2.17787 -0.00000 -0.00001 0.00001 0.00000 2.17787 A35 2.11732 0.00000 0.00001 -0.00001 0.00000 2.11732 A36 2.12653 -0.00000 -0.00001 0.00001 -0.00000 2.12653 A37 2.03933 0.00000 0.00000 -0.00000 0.00000 2.03933 A38 1.93260 0.00000 0.00001 0.00001 0.00001 1.93261 A39 1.92977 -0.00000 -0.00001 0.00001 0.00000 1.92977 A40 1.93857 0.00000 -0.00000 0.00001 0.00001 1.93858 A41 1.89266 -0.00000 -0.00000 -0.00000 -0.00001 1.89265 A42 1.87864 -0.00000 0.00001 -0.00001 -0.00000 1.87864 A43 1.88991 -0.00000 -0.00001 -0.00001 -0.00001 1.88990 A44 1.90933 -0.00000 -0.00001 -0.00004 -0.00004 1.90929 A45 1.94091 -0.00000 -0.00001 -0.00005 -0.00005 1.94086 A46 1.92804 -0.00000 -0.00003 -0.00001 -0.00004 1.92800 A47 1.92595 -0.00000 -0.00000 -0.00001 -0.00001 1.92594 A48 1.91481 -0.00000 0.00001 0.00002 0.00003 1.91484 A49 1.84405 0.00001 0.00004 0.00009 0.00013 1.84418 A50 3.09241 -0.00000 0.00010 0.00023 0.00032 3.09273 A51 3.15197 0.00000 -0.00005 -0.00015 -0.00020 3.15178 D1 1.32191 -0.00000 0.00007 0.00008 0.00015 1.32205 D2 -0.70492 0.00000 0.00009 0.00008 0.00017 -0.70475 D3 -2.79395 -0.00000 0.00007 0.00010 0.00017 -2.79377 D4 -1.67070 -0.00000 -0.00025 0.00012 -0.00013 -1.67083 D5 0.36073 -0.00000 -0.00024 0.00014 -0.00010 0.36063 D6 2.41368 -0.00000 -0.00025 0.00014 -0.00012 2.41356 D7 0.06302 0.00000 0.00003 0.00008 0.00011 0.06312 D8 -3.07496 0.00000 0.00004 0.00001 0.00005 -3.07491 D9 -2.06949 -0.00000 0.00002 0.00004 0.00006 -2.06943 D10 1.07572 -0.00000 0.00003 -0.00003 0.00000 1.07572 D11 2.22601 0.00000 0.00001 0.00007 0.00008 2.22609 D12 -0.91197 0.00000 0.00003 -0.00000 0.00002 -0.91194 D13 -2.59818 0.00001 -0.00020 0.00049 0.00028 -2.59789 D14 -0.57248 0.00000 -0.00024 0.00040 0.00017 -0.57231 D15 1.53441 0.00001 -0.00022 0.00047 0.00024 1.53465 D16 -0.28303 0.00000 0.00026 0.00015 0.00041 -0.28262 D17 2.87830 0.00000 0.00025 0.00011 0.00036 2.87865 D18 -2.24875 0.00000 0.00031 0.00009 0.00041 -2.24835 D19 0.91257 0.00000 0.00030 0.00006 0.00036 0.91292 D20 1.86178 -0.00000 0.00026 0.00014 0.00041 1.86219 D21 -1.26008 -0.00000 0.00025 0.00010 0.00036 -1.25973 D22 0.13532 0.00000 0.00029 -0.00034 -0.00005 0.13527 D23 2.12289 -0.00000 0.00029 -0.00033 -0.00004 2.12285 D24 -1.97729 0.00000 0.00032 -0.00037 -0.00006 -1.97735 D25 -2.98096 -0.00000 0.00016 0.00004 0.00020 -2.98077 D26 1.18935 0.00000 0.00017 0.00003 0.00020 1.18955 D27 -0.90677 0.00000 0.00017 0.00004 0.00021 -0.90656 D28 1.21101 -0.00000 0.00013 0.00002 0.00014 1.21116 D29 -0.90186 -0.00000 0.00014 0.00001 0.00015 -0.90172 D30 -2.99798 -0.00000 0.00013 0.00002 0.00016 -2.99782 D31 -0.94461 0.00000 0.00011 0.00014 0.00025 -0.94436 D32 -3.05748 0.00000 0.00012 0.00013 0.00026 -3.05723 D33 1.12958 0.00000 0.00012 0.00015 0.00027 1.12985 D34 0.79330 -0.00000 0.00010 -0.00030 -0.00020 0.79310 D35 0.09755 -0.00001 -0.00017 -0.00052 -0.00069 0.09686 D36 -3.06489 -0.00000 -0.00016 -0.00048 -0.00063 -3.06552 D37 1.16917 0.00000 -0.00017 0.00025 0.00008 1.16924 D38 -3.01654 0.00000 -0.00016 0.00024 0.00008 -3.01646 D39 -0.86894 -0.00000 -0.00016 0.00022 0.00006 -0.86889 D40 -1.95220 -0.00000 -0.00018 0.00021 0.00002 -1.95218 D41 0.14528 -0.00000 -0.00017 0.00019 0.00002 0.14530 D42 2.29287 -0.00000 -0.00017 0.00017 0.00000 2.29288 D43 -2.15212 -0.00000 0.00041 0.00025 0.00066 -2.15146 D44 1.98943 0.00000 0.00047 0.00045 0.00092 1.99035 D45 -0.06594 -0.00000 0.00041 0.00034 0.00074 -0.06519 D46 -3.14127 -0.00000 0.00003 -0.00010 -0.00007 -3.14134 D47 -0.00362 -0.00000 0.00000 -0.00004 -0.00004 -0.00366 D48 -0.00359 -0.00000 0.00001 -0.00003 -0.00001 -0.00360 D49 3.13406 0.00000 -0.00001 0.00003 0.00002 3.13408 D50 1.03660 -0.00000 -0.00007 0.00000 -0.00007 1.03653 D51 3.13477 -0.00000 -0.00008 0.00001 -0.00007 3.13470 D52 -1.04977 -0.00000 -0.00009 0.00001 -0.00008 -1.04985 D53 -2.10110 -0.00000 -0.00006 -0.00007 -0.00013 -2.10123 D54 -0.00293 -0.00000 -0.00006 -0.00007 -0.00013 -0.00306 D55 2.09572 -0.00000 -0.00008 -0.00006 -0.00014 2.09558 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.348562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4335 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4366 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4975 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4428 -DE/DX = 0.0 ! ! R6 R(2,6) 1.544 -DE/DX = 0.0 ! ! R7 R(2,7) 1.4137 -DE/DX = 0.0 ! ! R8 R(2,8) 1.5184 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4518 -DE/DX = 0.0 ! ! R10 R(6,12) 1.2234 -DE/DX = 0.0 ! ! R11 R(6,13) 1.49 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0925 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0902 -DE/DX = 0.0 ! ! R15 R(12,28) 1.6131 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(13,15) 1.088 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0923 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3328 -DE/DX = 0.0 ! ! R20 R(17,21) 1.5021 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0834 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0842 -DE/DX = 0.0 ! ! R23 R(21,22) 1.093 -DE/DX = 0.0 ! ! R24 R(21,23) 1.0896 -DE/DX = 0.0 ! ! R25 R(21,24) 1.0933 -DE/DX = 0.0 ! ! R26 R(25,26) 1.0208 -DE/DX = 0.0 ! ! R27 R(25,27) 1.0209 -DE/DX = 0.0 ! ! R28 R(25,28) 1.0682 -DE/DX = 0.0 ! ! R29 R(25,29) 1.0238 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.5227 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.1526 -DE/DX = 0.0 ! ! A3 A(3,1,17) 112.8853 -DE/DX = 0.0 ! ! A4 A(4,1,7) 103.1603 -DE/DX = 0.0 ! ! A5 A(4,1,17) 109.3453 -DE/DX = 0.0 ! ! A6 A(7,1,17) 112.3138 -DE/DX = 0.0 ! ! A7 A(5,2,6) 106.5196 -DE/DX = 0.0 ! ! A8 A(5,2,7) 104.5876 -DE/DX = 0.0 ! ! A9 A(5,2,8) 111.8886 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.6361 -DE/DX = 0.0 ! ! A11 A(6,2,8) 112.419 -DE/DX = 0.0 ! ! A12 A(7,2,8) 111.3942 -DE/DX = 0.0 ! ! A13 A(1,4,5) 101.0492 -DE/DX = 0.0 ! ! A14 A(2,5,4) 102.2097 -DE/DX = 0.0 ! ! A15 A(2,6,12) 120.2725 -DE/DX = 0.0 ! ! A16 A(2,6,13) 117.1174 -DE/DX = 0.0 ! ! A17 A(12,6,13) 122.6 -DE/DX = 0.0 ! ! A18 A(1,7,2) 107.9229 -DE/DX = 0.0 ! ! A19 A(2,8,9) 110.1597 -DE/DX = 0.0 ! ! A20 A(2,8,10) 110.9735 -DE/DX = 0.0 ! ! A21 A(2,8,11) 108.4471 -DE/DX = 0.0 ! ! A22 A(9,8,10) 109.1999 -DE/DX = 0.0 ! ! A23 A(9,8,11) 108.6948 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.3259 -DE/DX = 0.0 ! ! A25 A(6,12,28) 130.2266 -DE/DX = 0.0 ! ! A26 A(6,13,14) 109.2309 -DE/DX = 0.0 ! ! A27 A(6,13,15) 110.1963 -DE/DX = 0.0 ! ! A28 A(6,13,16) 109.8965 -DE/DX = 0.0 ! ! A29 A(14,13,15) 109.3735 -DE/DX = 0.0 ! ! A30 A(14,13,16) 106.7304 -DE/DX = 0.0 ! ! A31 A(15,13,16) 111.3319 -DE/DX = 0.0 ! ! A32 A(1,17,18) 117.8737 -DE/DX = 0.0 ! ! A33 A(1,17,21) 117.3431 -DE/DX = 0.0 ! ! A34 A(18,17,21) 124.7829 -DE/DX = 0.0 ! ! A35 A(17,18,19) 121.3136 -DE/DX = 0.0 ! ! A36 A(17,18,20) 121.8411 -DE/DX = 0.0 ! ! A37 A(19,18,20) 116.8449 -DE/DX = 0.0 ! ! A38 A(17,21,22) 110.7301 -DE/DX = 0.0 ! ! A39 A(17,21,23) 110.5677 -DE/DX = 0.0 ! ! A40 A(17,21,24) 111.0721 -DE/DX = 0.0 ! ! A41 A(22,21,23) 108.4413 -DE/DX = 0.0 ! ! A42 A(22,21,24) 107.6383 -DE/DX = 0.0 ! ! A43 A(23,21,24) 108.2839 -DE/DX = 0.0 ! ! A44 A(26,25,27) 109.3966 -DE/DX = 0.0 ! ! A45 A(26,25,28) 111.2059 -DE/DX = 0.0 ! ! A46 A(26,25,29) 110.4686 -DE/DX = 0.0 ! ! A47 A(27,25,28) 110.3489 -DE/DX = 0.0 ! ! A48 A(27,25,29) 109.7103 -DE/DX = 0.0 ! ! A49 A(28,25,29) 105.6562 -DE/DX = 0.0 ! ! A50 L(12,28,25,1,-1) 177.1822 -DE/DX = 0.0 ! ! A51 L(12,28,25,1,-2) 180.5948 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) 75.7396 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -40.389 -DE/DX = 0.0 ! ! D3 D(17,1,4,5) -160.0813 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) -95.7239 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) 20.6681 -DE/DX = 0.0 ! ! D6 D(17,1,7,2) 138.2937 -DE/DX = 0.0 ! ! D7 D(3,1,17,18) 3.6107 -DE/DX = 0.0 ! ! D8 D(3,1,17,21) -176.182 -DE/DX = 0.0 ! ! D9 D(4,1,17,18) -118.5731 -DE/DX = 0.0 ! ! D10 D(4,1,17,21) 61.6343 -DE/DX = 0.0 ! ! D11 D(7,1,17,18) 127.5409 -DE/DX = 0.0 ! ! D12 D(7,1,17,21) -52.2518 -DE/DX = 0.0 ! ! D13 D(6,2,5,4) -148.8645 -DE/DX = 0.0 ! ! D14 D(7,2,5,4) -32.8004 -DE/DX = 0.0 ! ! D15 D(8,2,5,4) 87.9152 -DE/DX = 0.0 ! ! D16 D(5,2,6,12) -16.2161 -DE/DX = 0.0 ! ! D17 D(5,2,6,13) 164.9142 -DE/DX = 0.0 ! ! D18 D(7,2,6,12) -128.8441 -DE/DX = 0.0 ! ! D19 D(7,2,6,13) 52.2862 -DE/DX = 0.0 ! ! D20 D(8,2,6,12) 106.6723 -DE/DX = 0.0 ! ! D21 D(8,2,6,13) -72.1974 -DE/DX = 0.0 ! ! D22 D(5,2,7,1) 7.7533 -DE/DX = 0.0 ! ! D23 D(6,2,7,1) 121.6328 -DE/DX = 0.0 ! ! D24 D(8,2,7,1) -113.2903 -DE/DX = 0.0 ! ! D25 D(5,2,8,9) -170.7965 -DE/DX = 0.0 ! ! D26 D(5,2,8,10) 68.1447 -DE/DX = 0.0 ! ! D27 D(5,2,8,11) -51.9539 -DE/DX = 0.0 ! ! D28 D(6,2,8,9) 69.386 -DE/DX = 0.0 ! ! D29 D(6,2,8,10) -51.6729 -DE/DX = 0.0 ! ! D30 D(6,2,8,11) -171.7715 -DE/DX = 0.0 ! ! D31 D(7,2,8,9) -54.1221 -DE/DX = 0.0 ! ! D32 D(7,2,8,10) -175.181 -DE/DX = 0.0 ! ! D33 D(7,2,8,11) 64.7204 -DE/DX = 0.0 ! ! D34 D(1,4,5,2) 45.4528 -DE/DX = 0.0 ! ! D35 D(2,6,12,28) 5.5889 -DE/DX = 0.0 ! ! D36 D(13,6,12,28) -175.6053 -DE/DX = 0.0 ! ! D37 D(2,6,13,14) 66.9884 -DE/DX = 0.0 ! ! D38 D(2,6,13,15) -172.8348 -DE/DX = 0.0 ! ! D39 D(2,6,13,16) -49.7867 -DE/DX = 0.0 ! ! D40 D(12,6,13,14) -111.8528 -DE/DX = 0.0 ! ! D41 D(12,6,13,15) 8.3239 -DE/DX = 0.0 ! ! D42 D(12,6,13,16) 131.3721 -DE/DX = 0.0 ! ! D43 D(6,12,25,26) -123.3076 -DE/DX = 0.0 ! ! D44 D(6,12,25,27) 113.9858 -DE/DX = 0.0 ! ! D45 D(6,12,25,29) -3.7778 -DE/DX = 0.0 ! ! D46 D(1,17,18,19) -179.9813 -DE/DX = 0.0 ! ! D47 D(1,17,18,20) -0.2077 -DE/DX = 0.0 ! ! D48 D(21,17,18,19) -0.2055 -DE/DX = 0.0 ! ! D49 D(21,17,18,20) 179.5681 -DE/DX = 0.0 ! ! D50 D(1,17,21,22) 59.3925 -DE/DX = 0.0 ! ! D51 D(1,17,21,23) 179.6092 -DE/DX = 0.0 ! ! D52 D(1,17,21,24) -60.1472 -DE/DX = 0.0 ! ! D53 D(18,17,21,22) -120.3843 -DE/DX = 0.0 ! ! D54 D(18,17,21,23) -0.1677 -DE/DX = 0.0 ! ! D55 D(18,17,21,24) 120.076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 11 0.240 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Aug 2 21:37:33 2024, MaxMem= 262144000 cpu: 112.7 elap: 113.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274507 -0.378699 -0.607059 2 6 0 0.602933 0.515818 0.386644 3 1 0 -0.983206 -0.846527 -1.551384 4 8 0 -0.850445 -1.202696 0.486637 5 8 0 0.573659 -0.921315 0.511161 6 6 0 1.904108 0.864707 -0.367708 7 8 0 -0.513487 0.825846 -0.423326 8 6 0 0.514870 1.202976 1.737781 9 1 0 0.375424 2.276384 1.605141 10 1 0 1.419240 1.028041 2.325129 11 1 0 -0.346158 0.802261 2.273132 12 8 0 2.799729 0.037356 -0.467781 13 6 0 2.015323 2.240112 -0.929813 14 1 0 2.066092 2.962775 -0.107998 15 1 0 2.911598 2.324851 -1.540844 16 1 0 1.118206 2.480365 -1.504839 17 6 0 -2.749434 -0.140394 -0.505826 18 6 0 -3.520750 -0.575414 -1.501955 19 1 0 -4.594545 -0.432527 -1.486274 20 1 0 -3.107078 -1.083959 -2.365482 21 6 0 -3.250008 0.578568 0.714327 22 1 0 -2.795539 1.569429 0.793183 23 1 0 -4.332182 0.698157 0.671140 24 1 0 -3.001953 0.026888 1.625096 25 7 0 2.816306 -2.535675 0.283325 26 1 0 3.577256 -2.748079 0.929737 27 1 0 2.881469 -3.148916 -0.530320 28 1 0 2.841627 -1.511815 -0.020232 29 1 0 1.910249 -2.665554 0.741901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304861 0.000000 3 H 1.093376 2.850926 0.000000 4 O 1.433517 2.252909 2.073165 0.000000 5 O 2.227232 1.442815 2.585250 1.451843 0.000000 6 C 3.421540 1.543964 3.558932 3.548467 2.394239 7 O 1.436606 1.413706 2.071228 2.248679 2.260028 8 C 3.346915 1.518391 4.154914 3.035903 2.453704 9 H 3.829564 2.153157 4.643501 3.854582 3.385464 10 H 4.222903 2.164821 4.930832 3.675284 2.793828 11 H 3.248384 2.131117 4.213225 2.732348 2.630840 12 O 4.097792 2.405178 4.033118 3.971450 2.613957 13 C 4.217265 2.588647 4.347973 4.698072 3.761572 14 H 4.751221 2.893631 5.088454 5.119660 4.206764 15 H 5.069971 3.509665 5.022674 5.541411 4.496030 16 H 3.834753 2.775366 3.935265 4.626716 3.991518 17 C 1.497480 3.530649 2.170571 2.391574 3.561888 18 C 2.425932 4.665014 2.552465 3.387995 4.575639 19 H 3.434905 5.605440 3.635575 4.301607 5.562283 20 H 2.635861 4.888524 2.286911 3.638829 4.674329 21 C 2.562231 3.867359 3.507526 2.997107 4.112341 22 H 2.840672 3.581198 3.823400 3.400300 4.199385 23 H 3.484650 4.946670 4.305961 3.971118 5.168709 24 H 2.851506 3.842918 3.863705 2.727078 3.863281 25 N 4.709573 3.771115 4.544851 3.906818 2.772641 26 H 5.613849 4.449109 5.528985 4.710528 3.540320 27 H 4.995210 4.411669 4.612947 4.330029 3.372370 28 H 4.309393 3.047720 4.173293 3.739500 2.403071 29 H 4.146332 3.457804 4.115835 3.134731 2.209544 6 7 8 9 10 6 C 0.000000 7 O 2.418547 0.000000 8 C 2.545092 2.422835 0.000000 9 H 2.867375 2.647433 1.090524 0.000000 10 H 2.741011 3.366054 1.092458 1.779409 0.000000 11 H 3.470105 2.701748 1.090202 1.771984 1.780536 12 O 1.223382 3.406038 3.382863 3.897116 3.269182 13 C 1.489990 2.941353 3.231574 3.019367 3.524071 14 H 2.120277 3.364539 2.984976 2.502866 3.175172 15 H 2.126807 3.902188 4.213347 4.041257 4.342188 16 H 2.126278 2.563108 3.536993 3.203952 4.107130 17 C 4.762852 2.437188 4.182594 4.479033 5.172754 18 C 5.726216 3.488639 5.472183 5.741687 6.451445 19 H 6.720602 4.400954 6.259035 6.449468 7.268126 20 H 5.735886 3.761122 5.931724 6.259838 6.852002 21 C 5.274238 2.973878 3.951158 4.101205 4.959697 22 H 4.891930 2.690831 3.461988 3.348741 4.517115 23 H 6.324417 3.974492 4.988635 5.052198 5.993610 24 H 5.361216 3.320667 3.709977 4.057993 4.586862 25 N 3.580300 4.784005 4.624885 5.555269 4.338298 26 H 4.187482 5.598026 5.063791 5.996092 4.567628 27 H 4.134108 5.228375 5.448306 6.346206 5.266751 28 H 2.578282 4.109006 3.984282 4.803587 3.738284 29 H 3.700542 4.407054 4.231357 5.246296 4.048498 11 12 13 14 15 11 H 0.000000 12 O 4.241968 0.000000 13 C 4.231177 2.383465 0.000000 14 H 4.019520 3.037391 1.095536 0.000000 15 H 5.241915 2.529153 1.088048 1.781819 0.000000 16 H 4.385597 3.141863 1.092335 1.755669 1.800483 17 C 3.793012 5.552140 5.343172 5.742579 6.260670 18 C 5.121261 6.433775 6.237198 6.758306 7.056072 19 H 5.805741 7.478864 7.151434 7.602092 7.996768 20 H 5.718151 6.304680 6.272925 6.945069 6.965951 21 C 3.303371 6.187860 5.760871 5.884011 6.789749 22 H 2.962814 5.936692 5.153923 5.137022 6.212066 23 H 4.297162 7.252445 6.725436 6.831797 7.746700 24 H 2.841550 6.167638 6.049709 6.108038 7.090409 25 N 5.010223 2.680471 4.992136 5.563174 5.192435 26 H 5.459194 3.211892 5.547938 5.997862 5.681680 27 H 5.821402 3.187933 5.472790 6.180288 5.566344 28 H 4.558118 1.613067 3.948047 4.542148 4.127610 29 H 4.411551 3.091962 5.183747 5.694269 5.578330 16 17 18 19 20 16 H 0.000000 17 C 4.777556 0.000000 18 C 5.554971 1.332833 0.000000 19 H 6.412551 2.109752 1.083373 0.000000 20 H 5.594474 2.115785 1.084169 1.846599 0.000000 21 C 5.255742 1.502083 2.513341 2.769970 3.502806 22 H 4.629050 2.147800 3.223963 3.527063 4.136990 23 H 6.133341 2.143247 2.646270 2.449840 3.727987 24 H 5.726408 2.152342 3.226510 3.525341 4.143639 25 N 5.589430 6.110449 6.869362 7.904140 6.649071 26 H 6.269825 6.991985 7.811228 8.830471 7.635973 27 H 5.978929 6.384267 6.968170 8.011454 6.595041 28 H 4.594751 5.777244 6.599408 7.655768 6.408615 29 H 5.670595 5.444805 6.236933 7.229351 6.109897 21 22 23 24 25 21 C 0.000000 22 H 1.092962 0.000000 23 H 1.089618 1.770672 0.000000 24 H 1.093335 1.764687 1.769221 0.000000 25 N 6.832601 6.971703 7.855504 6.497632 0.000000 26 H 7.597665 7.698833 8.631490 7.174256 1.020788 27 H 7.282739 7.499524 8.263186 7.024685 1.020945 28 H 6.482075 6.475596 7.538269 6.262758 1.068212 29 H 6.095354 6.331046 7.091368 5.670891 1.023768 26 27 28 29 26 H 0.000000 27 H 1.666301 0.000000 28 H 1.723932 1.715190 0.000000 29 H 1.679584 1.671961 1.667161 0.000000 Stoichiometry C8H16NO4(1+) Framework group C1[X(C8H16NO4)] Deg. of freedom 81 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.59D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302959 0.408605 -0.528112 2 6 0 -0.593641 -0.528442 0.386893 3 1 0 1.049770 0.833104 -1.503389 4 8 0 0.783876 1.250013 0.509941 5 8 0 -0.627274 0.911996 0.462524 6 6 0 -1.833812 -0.954342 -0.428221 7 8 0 0.579567 -0.819195 -0.346324 8 6 0 -0.558606 -1.166927 1.764072 9 1 0 -0.370245 -2.237550 1.677294 10 1 0 -1.501995 -1.009750 2.292067 11 1 0 0.253367 -0.714300 2.333607 12 8 0 -2.753303 -0.167750 -0.608418 13 6 0 -1.858600 -2.350767 -0.947313 14 1 0 -1.929593 -3.047646 -0.104984 15 1 0 -2.713496 -2.491752 -1.605436 16 1 0 -0.920647 -2.573064 -1.461145 17 6 0 2.777498 0.233817 -0.334122 18 6 0 3.588606 0.667002 -1.298953 19 1 0 4.664344 0.568420 -1.216680 20 1 0 3.207030 1.129835 -2.202062 21 6 0 3.232945 -0.423962 0.937156 22 1 0 2.813250 -1.429351 1.024421 23 1 0 4.319598 -0.500863 0.960359 24 1 0 2.910698 0.146666 1.812326 25 7 0 -2.913359 2.425661 0.050008 26 1 0 -3.718598 2.628009 0.643855 27 1 0 -2.954264 3.008827 -0.786994 28 1 0 -2.881233 1.392242 -0.218491 29 1 0 -2.041496 2.607139 0.555003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1646029 0.5056120 0.4355428 Leave Link 202 at Fri Aug 2 21:37:34 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34272 -19.33565 -19.29694 -19.28492 -14.58666 Alpha occ. eigenvalues -- -10.44230 -10.43654 -10.41509 -10.31116 -10.30452 Alpha occ. eigenvalues -- -10.30334 -10.28311 -10.26896 -1.31644 -1.22805 Alpha occ. eigenvalues -- -1.17970 -1.15258 -1.08899 -0.92795 -0.92211 Alpha occ. eigenvalues -- -0.87954 -0.81242 -0.79970 -0.79618 -0.74918 Alpha occ. eigenvalues -- -0.74053 -0.73825 -0.70833 -0.68093 -0.66414 Alpha occ. eigenvalues -- -0.64371 -0.62627 -0.61391 -0.60076 -0.59807 Alpha occ. eigenvalues -- -0.58398 -0.56413 -0.54818 -0.53890 -0.53271 Alpha occ. eigenvalues -- -0.52618 -0.52269 -0.52047 -0.50550 -0.49585 Alpha occ. eigenvalues -- -0.48285 -0.47440 -0.45301 -0.41871 -0.40915 Alpha occ. eigenvalues -- -0.38161 Alpha virt. eigenvalues -- -0.19750 -0.17068 -0.15355 -0.11408 -0.11123 Alpha virt. eigenvalues -- -0.10940 -0.09941 -0.09080 -0.08124 -0.07930 Alpha virt. eigenvalues -- -0.06965 -0.06549 -0.05912 -0.05710 -0.05155 Alpha virt. eigenvalues -- -0.04439 -0.04185 -0.03720 -0.03306 -0.02726 Alpha virt. eigenvalues -- -0.02245 -0.02146 -0.01513 -0.01290 -0.00818 Alpha virt. eigenvalues -- -0.00380 -0.00079 0.00076 0.00305 0.01298 Alpha virt. eigenvalues -- 0.01806 0.02169 0.02414 0.02650 0.03409 Alpha virt. eigenvalues -- 0.03704 0.04142 0.04230 0.04451 0.04899 Alpha virt. eigenvalues -- 0.05171 0.05350 0.05605 0.05779 0.06014 Alpha virt. eigenvalues -- 0.06362 0.06902 0.06994 0.07093 0.07492 Alpha virt. eigenvalues -- 0.07591 0.07967 0.08691 0.09103 0.09691 Alpha virt. eigenvalues -- 0.09994 0.10294 0.10441 0.10986 0.11425 Alpha virt. eigenvalues -- 0.11882 0.12542 0.12888 0.13421 0.13677 Alpha virt. eigenvalues -- 0.14349 0.14724 0.15297 0.16019 0.16638 Alpha virt. eigenvalues -- 0.17692 0.17859 0.18217 0.18832 0.19786 Alpha virt. eigenvalues -- 0.20986 0.21409 0.22007 0.22301 0.22373 Alpha virt. eigenvalues -- 0.22826 0.24031 0.24234 0.25170 0.25676 Alpha virt. eigenvalues -- 0.26440 0.27082 0.28022 0.28708 0.29114 Alpha virt. eigenvalues -- 0.29428 0.30105 0.31376 0.31987 0.32792 Alpha virt. eigenvalues -- 0.33571 0.34687 0.34858 0.36763 0.37352 Alpha virt. eigenvalues -- 0.38073 0.39030 0.39520 0.40820 0.40987 Alpha virt. eigenvalues -- 0.42377 0.43527 0.45725 0.47175 0.47377 Alpha virt. eigenvalues -- 0.48166 0.48692 0.49627 0.50445 0.51753 Alpha virt. eigenvalues -- 0.53101 0.53425 0.53762 0.55043 0.55151 Alpha virt. eigenvalues -- 0.55921 0.56411 0.57180 0.57906 0.58878 Alpha virt. eigenvalues -- 0.59583 0.60841 0.61596 0.61881 0.63096 Alpha virt. eigenvalues -- 0.63221 0.64545 0.65203 0.65514 0.66433 Alpha virt. eigenvalues -- 0.67166 0.68959 0.69850 0.72407 0.74801 Alpha virt. eigenvalues -- 0.75612 0.78470 0.79464 0.82433 0.83823 Alpha virt. eigenvalues -- 0.84782 0.86363 0.87290 0.89846 0.91183 Alpha virt. eigenvalues -- 0.94731 0.95292 0.97548 0.99405 1.00140 Alpha virt. eigenvalues -- 1.00867 1.01514 1.03542 1.04442 1.06286 Alpha virt. eigenvalues -- 1.08524 1.09586 1.10951 1.11779 1.14485 Alpha virt. eigenvalues -- 1.15180 1.18193 1.20853 1.21746 1.23353 Alpha virt. eigenvalues -- 1.25686 1.27459 1.28749 1.29933 1.30626 Alpha virt. eigenvalues -- 1.31060 1.32471 1.33776 1.34537 1.36599 Alpha virt. eigenvalues -- 1.37340 1.37828 1.39386 1.40241 1.41644 Alpha virt. eigenvalues -- 1.41982 1.43754 1.45357 1.45607 1.47401 Alpha virt. eigenvalues -- 1.48134 1.49612 1.50284 1.52094 1.52618 Alpha virt. eigenvalues -- 1.53308 1.55407 1.57113 1.57584 1.58349 Alpha virt. eigenvalues -- 1.58703 1.60666 1.60904 1.62350 1.62860 Alpha virt. eigenvalues -- 1.65625 1.66630 1.68359 1.69378 1.71998 Alpha virt. eigenvalues -- 1.72109 1.74504 1.75488 1.76367 1.78078 Alpha virt. eigenvalues -- 1.78907 1.79649 1.80140 1.83635 1.87149 Alpha virt. eigenvalues -- 1.88593 1.89554 1.89753 1.92699 1.94204 Alpha virt. eigenvalues -- 1.95149 1.96606 1.97226 1.99564 2.00166 Alpha virt. eigenvalues -- 2.02857 2.06158 2.07689 2.13111 2.16119 Alpha virt. eigenvalues -- 2.16946 2.22037 2.24279 2.25675 2.28742 Alpha virt. eigenvalues -- 2.31212 2.33891 2.35612 2.36744 2.37851 Alpha virt. eigenvalues -- 2.38323 2.39100 2.39634 2.41065 2.41909 Alpha virt. eigenvalues -- 2.42238 2.43417 2.44430 2.44918 2.46293 Alpha virt. eigenvalues -- 2.47793 2.48217 2.49080 2.49523 2.50524 Alpha virt. eigenvalues -- 2.51568 2.53625 2.53809 2.56706 2.59645 Alpha virt. eigenvalues -- 2.60379 2.63237 2.64614 2.66295 2.66657 Alpha virt. eigenvalues -- 2.68685 2.69455 2.71555 2.73375 2.75171 Alpha virt. eigenvalues -- 2.77580 2.80069 2.81095 2.82480 2.83449 Alpha virt. eigenvalues -- 2.83949 2.86441 2.86875 2.87510 2.89066 Alpha virt. eigenvalues -- 2.91000 2.93045 2.94861 2.96980 2.99002 Alpha virt. eigenvalues -- 3.03714 3.05326 3.10642 3.13662 3.17082 Alpha virt. eigenvalues -- 3.17517 3.21070 3.24616 3.30976 3.32991 Alpha virt. eigenvalues -- 3.38048 3.54124 3.58362 3.63485 3.65428 Alpha virt. eigenvalues -- 3.66352 3.68850 3.70559 3.71369 3.74421 Alpha virt. eigenvalues -- 3.76314 3.90940 3.91747 3.95317 4.02199 Alpha virt. eigenvalues -- 4.07858 4.11919 4.17624 4.23703 4.48615 Alpha virt. eigenvalues -- 4.50797 4.55967 4.86072 4.92017 4.94300 Alpha virt. eigenvalues -- 4.97552 5.08185 5.12096 5.28689 5.31715 Alpha virt. eigenvalues -- 5.34992 5.47939 5.60278 5.61905 23.54887 Alpha virt. eigenvalues -- 23.60126 23.67188 23.67500 23.83642 23.84857 Alpha virt. eigenvalues -- 23.88197 24.14644 35.40885 49.75506 49.77128 Alpha virt. eigenvalues -- 49.82201 49.84320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 15.522155 -1.192372 0.354839 -0.103698 0.058515 -2.303623 2 C -1.192372 12.236754 0.116718 -0.085371 0.334819 -2.696186 3 H 0.354839 0.116718 0.656156 -0.056226 0.026808 0.006805 4 O -0.103698 -0.085371 -0.056226 7.863099 0.054991 0.249862 5 O 0.058515 0.334819 0.026808 0.054991 7.993824 -0.202102 6 C -2.303623 -2.696186 0.006805 0.249862 -0.202102 10.419335 7 O 0.044475 0.334621 -0.081901 -0.040024 -0.101149 -0.070340 8 C 1.344496 -0.803418 -0.040822 -0.136071 -0.037762 -2.090913 9 H 0.019447 -0.035792 -0.003102 -0.000159 0.010012 0.000540 10 H -0.020275 -0.055409 -0.000805 0.001389 -0.011546 0.020063 11 H -0.016985 -0.079609 0.002356 0.010235 0.001874 0.020369 12 O 0.002219 -0.013205 -0.003810 0.009401 0.036749 0.321632 13 C -0.291793 -1.253061 0.012199 0.031876 0.024281 0.632739 14 H -0.012863 0.062028 0.001585 0.000117 0.000557 0.018004 15 H -0.007572 -0.025574 0.000201 0.000290 -0.002331 -0.028480 16 H -0.019136 -0.118936 -0.007154 0.000857 -0.001627 0.037453 17 C -6.044698 0.249005 -0.269416 0.190277 -0.134129 1.112200 18 C 1.099800 0.058747 0.212524 -0.040720 0.061104 0.011106 19 H 0.079037 0.004010 0.010382 -0.001189 0.000583 0.002086 20 H -0.123042 -0.013864 -0.014052 0.005276 -0.002253 0.008089 21 C -1.383252 -0.243210 -0.103558 0.011644 -0.047007 -0.042180 22 H -0.083214 0.021036 -0.004193 -0.010107 0.001518 0.014490 23 H -0.034870 -0.004688 -0.007310 -0.001373 -0.000977 -0.000818 24 H -0.039595 -0.000039 0.004409 0.026773 -0.005289 0.001019 25 N 0.025166 0.122555 0.003078 -0.016195 -0.016816 -0.101002 26 H 0.002215 -0.004248 0.000241 -0.000504 0.004521 0.000288 27 H 0.000230 0.002256 0.000359 0.000640 0.000765 -0.000022 28 H -0.029256 -0.165974 -0.003220 0.010119 -0.012037 0.118595 29 H -0.012152 0.031673 -0.000844 0.000046 -0.006671 -0.015756 7 8 9 10 11 12 1 C 0.044475 1.344496 0.019447 -0.020275 -0.016985 0.002219 2 C 0.334621 -0.803418 -0.035792 -0.055409 -0.079609 -0.013205 3 H -0.081901 -0.040822 -0.003102 -0.000805 0.002356 -0.003810 4 O -0.040024 -0.136071 -0.000159 0.001389 0.010235 0.009401 5 O -0.101149 -0.037762 0.010012 -0.011546 0.001874 0.036749 6 C -0.070340 -2.090913 0.000540 0.020063 0.020369 0.321632 7 O 8.056866 -0.291338 -0.020735 0.013828 -0.002463 0.005856 8 C -0.291338 8.260956 0.403488 0.350369 0.395747 0.038429 9 H -0.020735 0.403488 0.528297 -0.032099 -0.022266 -0.000367 10 H 0.013828 0.350369 -0.032099 0.542589 -0.020133 -0.004154 11 H -0.002463 0.395747 -0.022266 -0.020133 0.484537 0.000683 12 O 0.005856 0.038429 -0.000367 -0.004154 0.000683 7.943102 13 C 0.033506 -0.394253 -0.047747 0.010017 0.011141 -0.097674 14 H -0.009029 0.026551 -0.001188 -0.002796 0.000152 0.002651 15 H -0.001521 -0.016406 0.000136 -0.000776 -0.000120 -0.012153 16 H 0.020180 -0.046039 0.000900 0.002962 -0.001064 0.006972 17 C 0.071536 -0.790927 -0.020913 0.015588 0.015197 -0.004137 18 C -0.048577 -0.065488 -0.006364 0.000755 0.013472 -0.001552 19 H -0.004118 -0.004521 -0.000376 -0.000007 0.000418 -0.000026 20 H 0.003837 0.002871 0.000558 0.000154 -0.000269 0.000018 21 C 0.010719 0.148411 0.027298 0.001305 -0.009157 0.000242 22 H 0.021023 -0.009546 -0.007497 0.000317 0.004585 -0.000213 23 H 0.001446 0.006538 0.000994 -0.000010 0.000335 0.000012 24 H -0.020493 0.012384 0.004280 0.000506 -0.007219 0.000059 25 N -0.004547 0.028727 0.000773 0.002026 0.000079 -0.077405 26 H -0.000118 0.001058 -0.000065 0.000015 0.000255 0.001804 27 H 0.000252 -0.001613 -0.000016 0.000030 -0.000071 0.000423 28 H 0.004416 -0.016612 0.000086 -0.003978 0.000475 0.108574 29 H -0.000608 -0.007289 -0.000082 -0.000158 -0.000557 0.005434 13 14 15 16 17 18 1 C -0.291793 -0.012863 -0.007572 -0.019136 -6.044698 1.099800 2 C -1.253061 0.062028 -0.025574 -0.118936 0.249005 0.058747 3 H 0.012199 0.001585 0.000201 -0.007154 -0.269416 0.212524 4 O 0.031876 0.000117 0.000290 0.000857 0.190277 -0.040720 5 O 0.024281 0.000557 -0.002331 -0.001627 -0.134129 0.061104 6 C 0.632739 0.018004 -0.028480 0.037453 1.112200 0.011106 7 O 0.033506 -0.009029 -0.001521 0.020180 0.071536 -0.048577 8 C -0.394253 0.026551 -0.016406 -0.046039 -0.790927 -0.065488 9 H -0.047747 -0.001188 0.000136 0.000900 -0.020913 -0.006364 10 H 0.010017 -0.002796 -0.000776 0.002962 0.015588 0.000755 11 H 0.011141 0.000152 -0.000120 -0.001064 0.015197 0.013472 12 O -0.097674 0.002651 -0.012153 0.006972 -0.004137 -0.001552 13 C 6.631852 0.276277 0.444462 0.447907 0.185353 0.027093 14 H 0.276277 0.512562 -0.014189 -0.047297 -0.003471 0.000350 15 H 0.444462 -0.014189 0.469081 -0.013023 0.001624 -0.000475 16 H 0.447907 -0.047297 -0.013023 0.487500 0.025633 0.000311 17 C 0.185353 -0.003471 0.001624 0.025633 11.104190 -1.696077 18 C 0.027093 0.000350 -0.000475 0.000311 -1.696077 8.137752 19 H 0.001067 0.000022 0.000024 -0.000263 -0.096040 0.460837 20 H -0.000115 -0.000089 -0.000026 0.000896 0.126171 0.255400 21 C -0.049475 -0.000335 -0.000253 0.002446 0.816602 -1.653712 22 H 0.004451 0.000693 0.000247 0.000123 0.027482 -0.011171 23 H -0.001631 -0.000025 -0.000031 0.000336 -0.038423 -0.013321 24 H -0.001239 -0.000115 0.000022 -0.000578 -0.005454 0.002626 25 N -0.046524 0.000016 0.000221 -0.000142 -0.012590 0.003546 26 H 0.000115 -0.000088 0.000004 0.000039 -0.000781 0.000050 27 H 0.001278 -0.000026 -0.000006 -0.000081 -0.000613 0.000215 28 H 0.048969 0.001536 -0.000394 0.000132 0.010172 -0.002056 29 H -0.001646 0.000054 -0.000070 -0.000014 0.005070 -0.001268 19 20 21 22 23 24 1 C 0.079037 -0.123042 -1.383252 -0.083214 -0.034870 -0.039595 2 C 0.004010 -0.013864 -0.243210 0.021036 -0.004688 -0.000039 3 H 0.010382 -0.014052 -0.103558 -0.004193 -0.007310 0.004409 4 O -0.001189 0.005276 0.011644 -0.010107 -0.001373 0.026773 5 O 0.000583 -0.002253 -0.047007 0.001518 -0.000977 -0.005289 6 C 0.002086 0.008089 -0.042180 0.014490 -0.000818 0.001019 7 O -0.004118 0.003837 0.010719 0.021023 0.001446 -0.020493 8 C -0.004521 0.002871 0.148411 -0.009546 0.006538 0.012384 9 H -0.000376 0.000558 0.027298 -0.007497 0.000994 0.004280 10 H -0.000007 0.000154 0.001305 0.000317 -0.000010 0.000506 11 H 0.000418 -0.000269 -0.009157 0.004585 0.000335 -0.007219 12 O -0.000026 0.000018 0.000242 -0.000213 0.000012 0.000059 13 C 0.001067 -0.000115 -0.049475 0.004451 -0.001631 -0.001239 14 H 0.000022 -0.000089 -0.000335 0.000693 -0.000025 -0.000115 15 H 0.000024 -0.000026 -0.000253 0.000247 -0.000031 0.000022 16 H -0.000263 0.000896 0.002446 0.000123 0.000336 -0.000578 17 C -0.096040 0.126171 0.816602 0.027482 -0.038423 -0.005454 18 C 0.460837 0.255400 -1.653712 -0.011171 -0.013321 0.002626 19 H 0.499910 -0.033613 -0.075473 0.000158 -0.001253 0.000807 20 H -0.033613 0.533346 0.076651 -0.000859 0.004166 -0.001636 21 C -0.075473 0.076651 7.723510 0.381565 0.431524 0.370714 22 H 0.000158 -0.000859 0.381565 0.564400 -0.018907 -0.073875 23 H -0.001253 0.004166 0.431524 -0.018907 0.506566 -0.015860 24 H 0.000807 -0.001636 0.370714 -0.073875 -0.015860 0.568132 25 N 0.000001 0.000051 -0.000103 -0.000115 0.000001 -0.000186 26 H 0.000004 -0.000010 -0.000015 0.000018 -0.000008 -0.000049 27 H -0.000001 -0.000070 -0.000260 -0.000004 0.000000 0.000017 28 H -0.000003 0.000061 -0.000109 0.000073 0.000035 0.000111 29 H -0.000038 0.000120 0.001044 -0.000121 0.000053 0.000361 25 26 27 28 29 1 C 0.025166 0.002215 0.000230 -0.029256 -0.012152 2 C 0.122555 -0.004248 0.002256 -0.165974 0.031673 3 H 0.003078 0.000241 0.000359 -0.003220 -0.000844 4 O -0.016195 -0.000504 0.000640 0.010119 0.000046 5 O -0.016816 0.004521 0.000765 -0.012037 -0.006671 6 C -0.101002 0.000288 -0.000022 0.118595 -0.015756 7 O -0.004547 -0.000118 0.000252 0.004416 -0.000608 8 C 0.028727 0.001058 -0.001613 -0.016612 -0.007289 9 H 0.000773 -0.000065 -0.000016 0.000086 -0.000082 10 H 0.002026 0.000015 0.000030 -0.003978 -0.000158 11 H 0.000079 0.000255 -0.000071 0.000475 -0.000557 12 O -0.077405 0.001804 0.000423 0.108574 0.005434 13 C -0.046524 0.000115 0.001278 0.048969 -0.001646 14 H 0.000016 -0.000088 -0.000026 0.001536 0.000054 15 H 0.000221 0.000004 -0.000006 -0.000394 -0.000070 16 H -0.000142 0.000039 -0.000081 0.000132 -0.000014 17 C -0.012590 -0.000781 -0.000613 0.010172 0.005070 18 C 0.003546 0.000050 0.000215 -0.002056 -0.001268 19 H 0.000001 0.000004 -0.000001 -0.000003 -0.000038 20 H 0.000051 -0.000010 -0.000070 0.000061 0.000120 21 C -0.000103 -0.000015 -0.000260 -0.000109 0.001044 22 H -0.000115 0.000018 -0.000004 0.000073 -0.000121 23 H 0.000001 -0.000008 0.000000 0.000035 0.000053 24 H -0.000186 -0.000049 0.000017 0.000111 0.000361 25 N 6.611113 0.336739 0.325940 0.129702 0.309626 26 H 0.336739 0.357171 -0.013829 -0.006574 -0.019422 27 H 0.325940 -0.013829 0.362372 -0.005724 -0.015267 28 H 0.129702 -0.006574 -0.005724 0.303446 0.009132 29 H 0.309626 -0.019422 -0.015267 0.009132 0.342659 Mulliken charges: 1 1 C -0.834196 2 C -0.783267 3 H 0.187754 4 O 0.024743 5 O -0.029226 6 C 0.556749 7 O 0.074397 8 C -0.267005 9 H 0.201958 10 H 0.190234 11 H 0.198003 12 O -0.269566 13 C -0.639425 14 H 0.188354 15 H 0.207089 16 H 0.220706 17 C 1.161570 18 C -0.804907 19 H 0.157574 20 H 0.172236 21 C -0.395574 22 H 0.177642 23 H 0.187497 24 H 0.179405 25 N -0.623735 26 H 0.341173 27 H 0.342826 28 H 0.500303 29 H 0.376690 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.646442 2 C -0.783267 4 O 0.024743 5 O -0.029226 6 C 0.556749 7 O 0.074397 8 C 0.323190 12 O -0.269566 13 C -0.023276 17 C 1.161570 18 C -0.475097 21 C 0.148970 25 N 0.937257 Electronic spatial extent (au): = 2800.4505 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.6024 Y= 4.7026 Z= 0.0371 Tot= 8.9393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9376 YY= -47.8256 ZZ= -70.0247 XY= -19.7871 XZ= -3.6196 YZ= -2.6679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3251 YY= 3.4370 ZZ= -18.7621 XY= -19.7871 XZ= -3.6196 YZ= -2.6679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.5730 YYY= 58.0301 ZZZ= 0.0781 XYY= -101.4004 XXY= 82.7252 XXZ= 2.3493 XZZ= -10.2903 YZZ= 7.6797 YYZ= -5.0292 XYZ= -11.1347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1753.4947 YYYY= -597.8893 ZZZZ= -449.8329 XXXY= -291.5096 XXXZ= -61.3148 YYYX= -212.7337 YYYZ= 4.9576 ZZZX= -0.7350 ZZZY= -1.6987 XXYY= -276.0109 XXZZ= -418.3145 YYZZ= -186.9947 XXYZ= 0.8584 YYXZ= 11.8200 ZZXY= -9.8343 N-N= 9.062352954123D+02 E-N=-3.365361960332D+03 KE= 6.674664495988D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Aug 2 21:37:40 2024, MaxMem= 262144000 cpu: 5.8 elap: 5.8 (Enter /gpfs01/software/gaussian_avx2/g16/l9999.exe) 1\1\GINC-COMP012\FOpt\RB3LYP\6-311++G(d,p)\C8H16N1O4(1+)\PCZSS3\02-Aug -2024\0\\#P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** opt output=pick et density=current\\creigeeozonide_gfn2_05-opt\\1,1\C,-1.2745065523,-0 .3786986917,-0.6070587729\C,0.6029330412,0.5158184551,0.3866441889\H,- 0.9832059163,-0.8465274795,-1.5513843286\O,-0.8504446253,-1.2026960865 ,0.4866368279\O,0.5736585509,-0.9213149346,0.5111614207\C,1.9041078466 ,0.8647069132,-0.3677078681\O,-0.5134871343,0.8258462827,-0.4233261698 \C,0.5148698954,1.2029761764,1.737781246\H,0.3754236125,2.2763837733,1 .6051412498\H,1.4192403477,1.0280407135,2.32512872\H,-0.3461576529,0.8 022614226,2.2731321105\O,2.7997293815,0.0373558005,-0.4677812508\C,2.0 153229904,2.2401123813,-0.9298129104\H,2.0660921744,2.9627745669,-0.10 79976108\H,2.911598262,2.3248508552,-1.5408444312\H,1.1182058403,2.480 3649768,-1.5048389692\C,-2.7494339217,-0.1403943084,-0.5058257745\C,-3 .520750075,-0.575413744,-1.5019553064\H,-4.5945450001,-0.4325271628,-1 .4862737763\H,-3.1070782255,-1.0839589476,-2.3654822185\C,-3.250008158 5,0.5785679517,0.7143267201\H,-2.7955390083,1.5694290033,0.7931825555\ H,-4.3321817162,0.6981573605,0.6711398668\H,-3.0019531783,0.0268880313 ,1.6250955237\N,2.8163060705,-2.5356750426,0.2833246368\H,3.577255653, -2.7480787381,0.9297373508\H,2.8814689461,-3.1489159219,-0.5303202671\ H,2.8416266185,-1.5118151326,-0.0202324855\H,1.9102489617,-2.665553652 6,0.7419013219\\Version=ES64L-G16RevA.03\State=1-A\HF=-670.0434032\RMS D=5.299e-09\RMSF=8.721e-06\Dipole=2.9076426,-1.9626797,0.2507157\Quadr upole=9.7867548,3.8148327,-13.6015874,-14.9502656,4.66084,0.3981973\PG =C01 [X(C8H16N1O4)]\\@ DoSRE=F DoSRN=F DoDH=F DoFC=F DoNQ=T DoQCD=F DoSCD=F Inertia tensor (amu-bohr**2): 1 2 3 1 0.155924D+04 0.424855D+02 -0.148852D+03 2 0.424855D+02 0.357106D+04 0.413194D+02 3 -0.148852D+03 0.413194D+02 0.413244D+04 Principal inertia moments (amu-bohr**2): Iaa = 0.154966D+04 Ibb= 0.356942D+04 Icc= 0.414366D+04 Rotation matrix to Principal Axis frame: 1 2 3 1 0.998078D+00 0.259931D-01 -0.562592D-01 2 -0.221605D-01 0.997459D+00 0.677066D-01 3 0.578761D-01 -0.663297D-01 0.996118D+00 Principal axis orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 6 -1.310184 -0.361060 -0.529156 2 6 0.601335 0.514073 0.415631 3 1 -1.063730 -0.757491 -1.517879 4 8 -0.805378 -1.244485 0.480646 5 8 0.611171 -0.928429 0.444008 6 6 1.848619 0.945933 -0.385374 7 8 -0.566687 0.848019 -0.307395 8 6 0.576412 1.107575 1.813002 9 1 0.405770 2.183429 1.761399 10 1 1.516914 0.917633 2.335346 11 1 -0.243096 0.649988 2.367584 12 8 2.755061 0.150602 -0.591463 13 6 1.896608 2.358019 -0.858429 14 1 1.978828 3.025653 0.006268 15 1 2.753918 2.506368 -1.511775 16 1 0.962611 2.612483 -1.364485 17 6 -2.781698 -0.168413 -0.329203 18 6 -3.599544 -0.556303 -1.307526 19 1 -4.673533 -0.442731 -1.221820 20 1 -3.225375 -0.995526 -2.225405 21 6 -3.226625 0.454778 0.963053 22 1 -2.790424 1.449704 1.083122 23 1 -4.311868 0.548799 0.989013 24 1 -2.914110 -0.149463 1.818978 25 7 2.872097 -2.465281 -0.018417 26 1 3.673703 -2.700242 0.568295 27 1 2.903634 -3.021301 -0.874089 28 1 2.857111 -1.423230 -0.252898 29 1 1.997200 -2.648798 0.480560 --------------------------------------------------------------------- Rotational constants (MHZ): 1164.6029118 505.6119964 435.5427855 Nuclear quadrupole coupling constants [Chi] (MHz): 25 N(14) aa= 0.4738 ba= -0.1217 ca= 0.2015 ab= -0.1217 bb= -1.0620 cb= 0.4821 ac= 0.2015 bc= 0.4821 cc= 0.5882 Dipole moment (Debye): 7.5237166 -4.8261260 -0.1187646 Tot= 8.9393461 Atoms with significant hyperfine tensors: N25-14 -------------------------------------------------------------------------------- creigeeozonide_gfn2_05-opt 99 1000 50 0.1760E-11 0.1000E+07 0.1000E+01 1.0000000000 a 3 1 0 0 0 1 1 1 0 1 0 10000 0.11646029E+04 0.0000E+00 / A / 20000 0.50561200E+03 0.0000E+00 / B / 30000 0.43554279E+03 0.0000E+00 / C / 110010000 0.71065909E+00 0.0000E+00 / (25 N-14) 3/2*Chi_aa / 110040000 -0.41254196E+00 0.0000E+00 / (25 N-14) 1/4*(Chi_bb-Chi_cc) / 110610000 -0.12171604E+00 0.0000E+00 / (25 N-14) Chi_ab / 110410000 0.20153585E+00 0.0000E+00 / (25 N-14) Chi_ac / 110210000 0.48206161E+00 0.0000E+00 / (25 N-14) Chi_bc / -------------------------------------------------------------------------------- IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 4 hours 4 minutes 53.1 seconds. Elapsed time: 0 days 4 hours 5 minutes 52.4 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 2 21:37:40 2024.