Gaussian 16 GINC-C1-24 SVERRLO Title Card Required ES64L-G16RevC.01 18-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 13 13 21 21 437 (5D, 7F) Aug-CC-pVTZ 33 33 C1[X(C6H7)] C1[X(C6H7)] UB3LYP Aug-CC-pVTZ FOpt #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 72.0642 1 1 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/10254230/Gau-3689665.inp" -scrdir="/cluster/work/jobs/10254230/" LindaWorkers=c1-24-ib NProcShared=20 mem=36GB chk=C6H7+.chk #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 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=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4//1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 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 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 4 5 11 11 2 5 6 7 11 4 8 11 5 9 10 12 13 1.3648 1.4065 1.0805 1.0825 1.4652 1.3648 1.0825 1.4652 1.4065 1.0805 1.0836 1.1055 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 119.1035 121.1076 119.7889 121.0075 120.8565 118.136 121.004 120.8477 118.1483 119.1118 121.11 119.7782 122.9716 118.5148 118.5136 117.1091 109.6218 109.6136 109.624 109.6155 99.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 -179.9987 0.0032 0.0006 -179.9976 -0.001 -179.9983 179.9997 0.0024 -0.0052 -125.6716 125.6421 179.9966 54.3302 -54.3561 179.9986 -0.0007 -0.0033 179.9975 0.0053 125.6706 -125.6411 -179.9965 -54.3312 54.3571 0.0011 179.9984 -179.9997 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 505 A 437 A 621 505 211.6843361452 13 1.00e+00 60 F 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= 4 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= 437 RedAO= T EigKep= 1.61D-06 NBF= 437 NBsUse= 436 1.00D-06 EigRej= 8.45D-07 NBFU= 436 Berny optimization. local minimum Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01320 0.01698 0.01803 0.02003 0.02050 0.02147 0.02295 0.02332 0.04267 0.06756 0.11117 0.12197 0.16000 0.16000 0.16000 0.16000 0.16000 0.21909 0.22000 0.22000 0.33080 0.33083 0.34738 0.35566 0.35697 0.35697 0.35716 0.35936 0.35936 0.42818 0.43674 0.49077 0.51988 Linear search 1 2 0.00024849 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.57910 2.65784 2.04182 2.04558 2.76882 2.57912 2.04558 2.76879 2.65788 2.04183 2.04766 2.08907 2.08911 2.07875 2.11373 2.09071 2.11198 2.10934 2.06186 2.11192 2.10919 2.06208 2.07889 2.11377 2.09052 2.14626 2.06847 2.06845 2.04394 1.91326 1.91312 1.91330 1.91315 1.74320 -3.14157 0.00006 0.00001 -3.14155 -0.00002 -3.14156 3.14159 0.00004 -0.00009 -2.19338 2.19287 3.14153 0.94824 -0.94869 3.14157 -0.00001 -0.00006 3.14155 0.00009 2.19337 -2.19285 -3.14153 -0.94826 0.94871 0.00002 3.14156 -3.14159 -0.00004 -0.00001 -0.00004 -0.00009 -0.00007 -0.00034 -0.00002 -0.00007 -0.00033 -0.00005 -0.00009 -0.00007 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00006 -0.00000 0.00006 -0.00006 0.00003 0.00004 -0.00006 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00026 -0.00019 -0.00097 -0.00004 -0.00020 -0.00094 -0.00009 -0.00026 -0.00021 0.00008 0.00007 -0.00012 -0.00001 0.00014 -0.00036 -0.00008 0.00043 -0.00033 0.00005 0.00029 -0.00024 -0.00003 0.00027 0.00000 0.00001 -0.00001 0.00039 -0.00006 -0.00005 -0.00006 -0.00005 -0.00027 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00015 0.00022 0.00001 -0.00016 0.00022 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00015 -0.00022 -0.00001 0.00016 -0.00022 -0.00004 0.00004 -0.00003 0.00005 -0.00002 -0.00005 -0.00026 -0.00019 -0.00097 -0.00004 -0.00020 -0.00094 -0.00009 -0.00026 -0.00021 0.00008 0.00007 -0.00012 -0.00001 0.00014 -0.00036 -0.00008 0.00043 -0.00033 0.00005 0.00029 -0.00024 -0.00003 0.00027 0.00000 0.00001 -0.00001 0.00039 -0.00006 -0.00005 -0.00006 -0.00005 -0.00027 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00004 0.00003 -0.00005 0.00002 -0.00015 0.00022 0.00001 -0.00016 0.00022 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00015 -0.00022 -0.00001 0.00016 -0.00022 -0.00004 0.00004 -0.00003 0.00005 2.57908 2.65778 2.04156 2.04539 2.76785 2.57908 2.04538 2.76785 2.65779 2.04156 2.04745 2.08915 2.08918 2.07862 2.11372 2.09085 2.11162 2.10927 2.06229 2.11159 2.10924 2.06236 2.07865 2.11374 2.09079 2.14626 2.06848 2.06844 2.04433 1.91320 1.91307 1.91324 1.91311 1.74292 3.14159 0.00003 -0.00001 -3.14157 0.00002 3.14158 -3.14156 -0.00001 -0.00007 -2.19354 2.19309 3.14155 0.94808 -0.94847 -3.14159 0.00001 -0.00003 3.14157 0.00007 2.19352 -2.19307 -3.14155 -0.94810 0.94849 -0.00002 -3.14158 3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000070 0.000828 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.683886e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 4 5 11 11 2 5 6 7 11 4 8 11 5 9 10 12 13 1.3648 1.4065 1.0805 1.0825 1.4652 1.3648 1.0825 1.4652 1.4065 1.0805 1.0836 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 119.1035 121.1076 119.7889 121.0075 120.8565 118.136 121.004 120.8477 118.1483 119.1118 121.11 119.7782 122.9716 118.5148 118.5136 117.1091 109.6218 109.6136 109.624 109.6155 99.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 180.0013 0.0032 0.0006 -179.9976 -0.001 180.0017 -180.0003 0.0024 -0.0052 -125.6716 125.6421 179.9966 54.3302 -54.3561 -180.0014 -0.0007 -0.0033 179.9975 0.0053 125.6706 -125.6411 -179.9965 -54.3312 54.3571 0.0011 -180.0016 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; 0.000000 1.364800 0.000000 2.835951 2.500012 0.000000 2.471742 2.835762 1.364811 0.000000 1.406466 2.389166 2.389299 1.406492 0.000000 1.080486 2.133981 3.915413 3.438258 2.157673 0.000000 2.134610 1.082475 3.476951 3.917911 3.383082 2.480669 0.000000 3.918106 3.477040 1.082477 2.134586 3.383168 4.997800 4.367076 0.000000 3.438179 3.915219 2.134017 1.080487 2.157584 4.310278 4.997603 2.480665 0.000000 2.146477 3.360789 3.360881 2.146486 1.083574 2.460583 4.268464 4.268478 2.460413 0.000000 2.461855 1.465197 1.465179 2.461741 2.800522 3.452267 2.194174 2.194296 3.452198 3.884096 0.000000 3.211429 2.111106 2.111117 3.211359 3.612647 4.120525 2.518762 2.518962 4.120523 4.672999 1.105487 0.000000 3.211197 2.111018 2.111026 3.211124 3.612368 4.120290 2.518789 2.518983 4.120284 4.672678 1.105509 1.692204 0.000000 C6H7(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; 5.4713464 5.3438182 2.7458045 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; 0.000000 1.364800 0.000000 2.835951 2.500012 0.000000 2.471742 2.835762 1.364811 0.000000 1.406466 2.389166 2.389299 1.406492 0.000000 1.080486 2.133981 3.915413 3.438258 2.157673 0.000000 2.134610 1.082475 3.476951 3.917911 3.383082 2.480669 0.000000 3.918106 3.477040 1.082477 2.134586 3.383168 4.997800 4.367076 0.000000 3.438179 3.915219 2.134017 1.080487 2.157584 4.310278 4.997603 2.480665 0.000000 2.146477 3.360789 3.360881 2.146486 1.083574 2.460583 4.268464 4.268478 2.460413 0.000000 2.461855 1.465197 1.465179 2.461741 2.800522 3.452267 2.194174 2.194296 3.452198 3.884096 0.000000 3.211429 2.111106 2.111117 3.211359 3.612647 4.120525 2.518762 2.518962 4.120523 4.672999 1.105487 0.000000 3.211197 2.111018 2.111026 3.211124 3.612368 4.120290 2.518789 2.518983 4.120284 4.672678 1.105509 1.692204 0.000000 C6H7(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; 5.4713464 5.3438182 2.7458045 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= 505 505 505 505 505 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -232.537425970735 -232.584599536628 -0.047173565893 -232.631954192788 -0.047354656160 -232.634970611690 -0.003016418902 -232.635508932845 -0.000538321155 -232.635704116521 -0.000195183676 -232.635705557727 -0.000001441206 -232.635705738565 -0.000000180838 -232.635705739840 -0.000000001275 -232.635705740395 -0.000000000555 -232.635705740 10 -0.0000 2.311478660314e+02 -9.528598235802e+02 2.773919156632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831313576 LenY= 4831058046 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. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT2940.400S 2024-01-18T10:06:39.000 3.30035451e-01 -6.67205718e-03 9.09992898e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -232.6357057 0. 0. 0. 5.987E-9 1.325E-4 C01 [X(C6H7)] 0.3300359 -0.0066514 0.000091 -0.000078535 -0.000088852 -0.000002132 0.000328089 0.000254532 -0.000000443 0.000272608 -0.000276970 -0.000000719 -0.000099482 0.000099137 -0.000002136 0.000008257 0.000006039 0.000006099 0.000061248 0.000073432 -0.000000429 -0.000087597 0.000030568 0.000001108 -0.000079542 -0.000036830 0.000001162 0.000068012 -0.000069770 -0.000000434 0.000073996 -0.000000291 -0.000002036 -0.000533022 0.000010675 0.000003102 0.000032749 -0.000000690 -0.000007545 0.000033219 -0.000000979 0.000004401 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; Gaussian 16 GINC-C1-24 SVERRLO Title Card Required ES64L-G16RevC.01 33 C1[X(C6H7)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZ Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "C6H7+.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 4 5 11 11 2 5 6 7 11 4 8 11 5 9 10 12 13 1.3648 1.4065 1.0805 1.0825 1.4652 1.3648 1.0825 1.4652 1.4065 1.0805 1.0836 1.1055 1.1055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 119.1035 121.1076 119.7889 121.0075 120.8565 118.136 121.004 120.8477 118.1483 119.1118 121.11 119.7782 122.9716 118.5148 118.5136 117.1091 109.6218 109.6136 109.624 109.6155 99.8778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 -179.9987 0.0032 0.0006 -179.9976 -0.001 -179.9983 179.9997 0.0024 -0.0052 -125.6716 125.6421 179.9966 54.3302 -54.3561 179.9986 -0.0007 -0.0033 179.9975 0.0053 125.6706 -125.6411 -179.9965 -54.3312 54.3571 0.0011 179.9984 -179.9997 -0.0024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00245 0.01143 0.01280 0.02079 0.02146 0.02346 0.02412 0.03287 0.03508 0.03818 0.07613 0.08725 0.11195 0.11414 0.11779 0.12749 0.12772 0.18088 0.19277 0.20948 0.29503 0.29815 0.30575 0.32700 0.35685 0.35858 0.35895 0.36143 0.36208 0.37647 0.42351 0.45236 0.53259 Angle between quadratic step and forces= 43.13 degrees. 1 2 0.00029062 0.00000012 0.00000012 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.57910 2.65784 2.04182 2.04558 2.76882 2.57912 2.04558 2.76879 2.65788 2.04183 2.04766 2.08907 2.08911 2.07875 2.11373 2.09071 2.11198 2.10934 2.06186 2.11192 2.10919 2.06208 2.07889 2.11377 2.09052 2.14626 2.06847 2.06845 2.04394 1.91326 1.91312 1.91330 1.91315 1.74320 -3.14157 0.00006 0.00001 -3.14155 -0.00002 -3.14156 3.14159 0.00004 -0.00009 -2.19338 2.19287 3.14153 0.94824 -0.94869 3.14157 -0.00001 -0.00006 3.14155 0.00009 2.19337 -2.19285 -3.14153 -0.94826 0.94871 0.00002 3.14156 -3.14159 -0.00004 -0.00001 -0.00004 -0.00009 -0.00007 -0.00034 -0.00002 -0.00007 -0.00033 -0.00005 -0.00009 -0.00007 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00006 -0.00000 0.00006 -0.00006 0.00003 0.00004 -0.00006 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00027 -0.00020 -0.00123 0.00008 -0.00020 -0.00120 -0.00009 -0.00028 -0.00020 0.00022 0.00018 -0.00013 -0.00003 0.00016 -0.00054 -0.00015 0.00069 -0.00048 0.00000 0.00048 -0.00028 -0.00007 0.00034 -0.00002 0.00000 0.00002 0.00058 -0.00001 0.00014 -0.00004 0.00010 -0.00102 -0.00002 -0.00006 -0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00009 -0.00031 0.00082 0.00006 -0.00034 0.00079 0.00002 0.00001 0.00006 0.00004 -0.00009 0.00032 -0.00084 -0.00006 0.00036 -0.00081 -0.00002 0.00003 -0.00000 0.00004 0.00010 -0.00004 -0.00027 -0.00020 -0.00123 0.00008 -0.00020 -0.00120 -0.00009 -0.00028 -0.00020 0.00022 0.00018 -0.00013 -0.00003 0.00016 -0.00054 -0.00015 0.00069 -0.00048 0.00000 0.00048 -0.00028 -0.00007 0.00034 -0.00002 0.00000 0.00002 0.00058 -0.00001 0.00014 -0.00004 0.00010 -0.00102 -0.00002 -0.00006 -0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00004 0.00009 -0.00031 0.00082 0.00006 -0.00034 0.00079 0.00002 0.00001 0.00006 0.00004 -0.00009 0.00032 -0.00084 -0.00006 0.00036 -0.00081 -0.00002 0.00003 -0.00001 0.00004 2.57920 2.65779 2.04155 2.04538 2.76759 2.57920 2.04538 2.76759 2.65779 2.04155 2.04746 2.08929 2.08929 2.07862 2.11370 2.09087 2.11144 2.10919 2.06255 2.11144 2.10919 2.06256 2.07862 2.11370 2.09087 2.14624 2.06847 2.06847 2.04451 1.91326 1.91326 1.91326 1.91326 1.74218 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 0.00000 -2.19369 2.19369 -3.14159 0.94790 -0.94790 3.14159 -0.00000 0.00000 3.14159 -0.00000 2.19369 -2.19369 3.14159 -0.94790 0.94790 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000070 0.001123 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.141083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 3 4 4 5 11 11 2 5 6 7 11 4 8 11 5 9 10 12 13 1.3648 1.4065 1.0805 1.0825 1.4652 1.3648 1.0825 1.4652 1.4065 1.0805 1.0836 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 119.1035 121.1076 119.7889 121.0075 120.8565 118.136 121.004 120.8477 118.1483 119.1118 121.11 119.7782 122.9716 118.5148 118.5136 117.1091 109.6218 109.6136 109.624 109.6155 99.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 -179.9987 0.0032 0.0006 180.0024 -0.001 180.0017 179.9997 0.0024 -0.0052 -125.6716 125.6421 -180.0034 54.3302 -54.3561 179.9986 -0.0007 -0.0033 179.9975 0.0053 125.6706 -125.6411 180.0035 -54.3312 54.3571 0.0011 -180.0016 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 505 A 437 A 437 621 505 21 21 211.6843361452 13 13 13 1.00e+00 60 F 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= 4 0.000000 1.364800 0.000000 2.835951 2.500012 0.000000 2.471742 2.835762 1.364811 0.000000 1.406466 2.389166 2.389299 1.406492 0.000000 1.080486 2.133981 3.915413 3.438258 2.157673 0.000000 2.134610 1.082475 3.476951 3.917911 3.383082 2.480669 0.000000 3.918106 3.477040 1.082477 2.134586 3.383168 4.997800 4.367076 0.000000 3.438179 3.915219 2.134017 1.080487 2.157584 4.310278 4.997603 2.480665 0.000000 2.146477 3.360789 3.360881 2.146486 1.083574 2.460583 4.268464 4.268478 2.460413 0.000000 2.461855 1.465197 1.465179 2.461741 2.800522 3.452267 2.194174 2.194296 3.452198 3.884096 0.000000 3.211429 2.111106 2.111117 3.211359 3.612647 4.120525 2.518762 2.518962 4.120523 4.672999 1.105487 0.000000 3.211197 2.111018 2.111026 3.211124 3.612368 4.120290 2.518789 2.518983 4.120284 4.672678 1.105509 1.692204 0.000000 C6H7(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,1,4,2,3,11/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:13C3C3C3C3C3HHHHHCHH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;/rC:;;;;;;;;;;;;; 5.4713464 5.3438182 2.7458045 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= 437 RedAO= T EigKep= 1.61D-06 NBF= 437 NBsUse= 436 1.00D-06 EigRej= 8.45D-07 NBFU= 436 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= 505 505 505 505 505 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -232.635705740396 -232.635705740 1 -0.0000 2.311478661751e+02 -9.528598238656e+02 2.773919158049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831313576 LenY= 4831058046 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. 0.0000 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4015 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 39 IRICut= 97 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1 I1Cent= 0 NGrid= 0 NMat0= 39 NMatS0= 39 NMatT0= 0 NMatD0= 39 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 98.56% of shell-pairs survive, threshold= 0.20 IRatSp=99. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.15D-14 2.38D-09 XBig12= 2.17D+02 8.51D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.15D-14 2.38D-09 XBig12= 3.34D+01 9.11D-01. 39 vectors produced by pass 2 Test12= 4.15D-14 2.38D-09 XBig12= 2.73D-01 6.70D-02. 39 vectors produced by pass 3 Test12= 4.15D-14 2.38D-09 XBig12= 1.26D-03 4.23D-03. 39 vectors produced by pass 4 Test12= 4.15D-14 2.38D-09 XBig12= 1.68D-06 1.73D-04. 36 vectors produced by pass 5 Test12= 4.15D-14 2.38D-09 XBig12= 1.59D-09 4.02D-06. 9 vectors produced by pass 6 Test12= 4.15D-14 2.38D-09 XBig12= 1.56D-12 9.22D-08. 2 vectors produced by pass 7 Test12= 4.15D-14 2.38D-09 XBig12= 1.40D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 242 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT21370.400S 2024-01-18T10:24:38.000 3.30043565e-01 -6.67822884e-03 9.09936565e-05 7.63101349e+01 -5.04604104e-02 7.37519491e+01 3.75656405e-04 4.12463267e-06 3.88748269e+01 -0.0010 -0.0009 -0.0002 7.9107 10.1407 10.7363 216.8003 333.5313 419.4262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 216.8002 333.5312 419.4261 590.5878 597.3476 663.6294 808.2068 852.5292 899.8658 990.2588 1007.6768 1016.4912 1017.7544 1052.8986 1077.7453 1150.1002 1152.5494 1205.6648 1213.0583 1276.6647 1367.2821 1420.2123 1482.7236 1485.4747 1573.5498 1640.2157 2942.3477 2949.4706 3179.2558 3188.9598 3190.0235 3207.5216 3209.8510 1.3611 2.6256 2.1778 6.2238 5.8399 1.3366 1.1589 1.7687 4.0401 1.5720 6.3504 2.4972 1.2276 1.3952 1.4794 1.2171 1.2415 1.1338 1.1450 1.0623 1.4524 2.4234 1.6561 4.1512 2.9986 4.8458 1.0853 1.0667 1.0913 1.0900 1.0926 1.0957 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