Gaussian 16 GINC-N6678 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 16 16 96 (5D, 7F) def2SVP 30 30 30 30 30 30 30 30 30 C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] C1[X(C4H8)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 48.0428 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0673,-.3991,-1.008;-1.0528,-.2064,.17;.1593,.1518,1.0637;.9607,.4538,-.2257;-.3742,-.054,-1.9941;.2578,-1.437,-1.0852;-1.6723,-1.0527,.4628;-1.6953,.6598,.01;.0399,.9529,1.7916;.5485,-.73,1.5733;.8886,1.5071,-.4979;2.007,.154,-.2604; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940641.1.pod_smp.q/Gau-4036.inp" -scrdir="/work/2940641.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 4 2 4 5 6 3 7 8 4 9 10 11 12 1.5479 1.5479 1.089 1.0903 1.5479 1.089 1.0903 1.5479 1.089 1.0903 1.0903 1.089 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 A22 A23 A24 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 88.258 118.0528 111.2432 118.0449 111.2404 108.7562 88.2597 118.0373 111.2519 118.0402 111.2484 108.7588 88.2595 118.0468 111.2365 118.0416 111.2454 108.764 88.2606 111.2376 118.0568 111.2344 118.0484 108.757 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 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 D29 D30 D31 D32 D33 D34 D35 D36 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 7 8 3 7 8 3 7 8 3 11 12 3 11 12 3 11 12 4 9 10 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 -19.7721 -140.8807 92.3895 -140.8895 98.0019 -28.7279 92.379 -28.7296 -155.4594 19.7727 -92.3722 140.8968 140.897 28.7521 -97.9788 -92.3811 155.474 28.7431 19.7728 140.8855 -92.3835 140.8788 -98.0085 28.7225 -92.3921 28.7207 155.4517 -19.7725 92.3755 -140.9041 -140.8897 -28.7418 97.9786 92.3752 -155.4768 -28.7564 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|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 100 A 96 A 156 100 127.3150675309 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.02229 0.02230 0.03240 0.03953 0.04735 0.04735 0.04781 0.04938 0.04995 0.06240 0.06240 0.06340 0.06897 0.07826 0.07827 0.08837 0.21248 0.25617 0.25619 0.27035 0.29457 0.34775 0.34781 0.34781 0.34932 0.34932 0.34934 0.35249 0.35640 -3.02273997e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 D29 D30 D31 D32 D33 D34 D35 D36 2.92001 2.92001 2.07886 2.08021 2.92001 2.07886 2.08021 2.92001 2.07886 2.08021 2.08021 2.07886 1.54624 2.05636 1.94863 2.05635 1.94861 1.88981 1.54624 2.05635 1.94861 2.05636 1.94863 1.88981 1.54624 2.05635 1.94861 2.05636 1.94863 1.88981 1.54624 1.94863 2.05636 1.94861 2.05635 1.88981 -0.31088 -2.42256 1.65758 -2.42256 1.74895 -0.45410 1.65757 -0.45411 -2.65715 0.31088 -1.65757 2.42256 2.42256 0.45411 -1.74895 -1.65758 2.65715 0.45409 0.31088 2.42256 -1.65758 2.42256 -1.74894 0.45410 -1.65757 0.45411 2.65715 -0.31088 1.65758 -2.42256 -2.42256 -0.45409 1.74895 1.65757 -2.65715 -0.45411 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -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 -0.00016 -0.00016 0.00005 0.00019 -0.00016 0.00005 0.00019 -0.00016 0.00005 0.00019 0.00019 0.00005 -0.00048 0.00073 -0.00061 0.00076 -0.00057 0.00002 -0.00048 0.00076 -0.00057 0.00073 -0.00061 0.00002 -0.00048 0.00076 -0.00057 0.00073 -0.00061 0.00002 -0.00048 -0.00061 0.00073 -0.00058 0.00076 0.00002 -0.00295 -0.00373 -0.00389 -0.00376 -0.00454 -0.00470 -0.00386 -0.00464 -0.00480 0.00295 0.00386 0.00376 0.00373 0.00464 0.00454 0.00389 0.00480 0.00470 0.00295 0.00373 0.00389 0.00376 0.00454 0.00470 0.00386 0.00464 0.00480 -0.00295 -0.00389 -0.00373 -0.00376 -0.00470 -0.00454 -0.00386 -0.00480 -0.00464 0.00019 0.00019 -0.00005 -0.00019 0.00019 -0.00005 -0.00019 0.00018 -0.00005 -0.00019 -0.00019 -0.00005 0.00053 -0.00077 0.00066 -0.00093 0.00055 0.00009 0.00053 -0.00093 0.00055 -0.00077 0.00066 0.00009 0.00053 -0.00093 0.00055 -0.00077 0.00066 0.00009 0.00053 0.00066 -0.00077 0.00055 -0.00092 0.00009 0.00327 0.00412 0.00429 0.00426 0.00511 0.00528 0.00418 0.00503 0.00520 -0.00327 -0.00418 -0.00426 -0.00412 -0.00502 -0.00510 -0.00429 -0.00519 -0.00527 -0.00327 -0.00412 -0.00429 -0.00426 -0.00511 -0.00528 -0.00418 -0.00503 -0.00520 0.00327 0.00428 0.00412 0.00426 0.00527 0.00510 0.00418 0.00519 0.00502 0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00005 -0.00017 -0.00003 0.00012 0.00005 -0.00017 -0.00003 -0.00004 0.00005 0.00012 0.00005 -0.00017 -0.00003 -0.00004 0.00005 0.00012 0.00005 0.00005 -0.00004 -0.00003 -0.00016 0.00012 0.00032 0.00039 0.00040 0.00050 0.00057 0.00057 0.00032 0.00039 0.00040 -0.00032 -0.00032 -0.00049 -0.00039 -0.00038 -0.00056 -0.00039 -0.00039 -0.00056 -0.00032 -0.00039 -0.00040 -0.00050 -0.00057 -0.00057 -0.00032 -0.00039 -0.00040 0.00032 0.00039 0.00038 0.00050 0.00057 0.00056 0.00032 0.00039 0.00038 2.92004 2.92004 2.07886 2.08022 2.92004 2.07886 2.08022 2.92004 2.07886 2.08022 2.08022 2.07886 1.54629 2.05631 1.94868 2.05619 1.94858 1.88992 1.54629 2.05619 1.94859 2.05631 1.94868 1.88992 1.54629 2.05619 1.94858 2.05631 1.94868 1.88992 1.54629 1.94868 2.05632 1.94858 2.05619 1.88992 -0.31056 -2.42217 1.65798 -2.42206 1.74951 -0.45352 1.65789 -0.45372 -2.65676 0.31056 -1.65789 2.42207 2.42217 0.45373 -1.74950 -1.65798 2.65676 0.45353 0.31056 2.42217 -1.65798 2.42206 -1.74951 0.45352 -1.65789 0.45372 2.65676 -0.31056 1.65798 -2.42217 -2.42206 -0.45353 1.74951 1.65789 -2.65676 -0.45373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000909 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.075439e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 4 2 4 5 6 3 7 8 4 9 10 11 12 1.5452 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.1008 1.1001 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 88.5929 117.8205 111.6481 117.8204 111.6472 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 111.6482 117.8205 111.6473 117.8204 108.278 -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 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 D29 D30 D31 D32 D33 D34 D35 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 7 8 3 7 8 3 7 8 3 11 12 3 11 12 3 11 12 4 9 10 4 9 10 4 9 10 1 11 12 1 11 12 1 11 -17.8121 -138.8025 94.9725 -138.8024 100.2072 -26.0178 94.9717 -26.0187 -152.2437 17.8121 -94.9718 138.8023 138.8025 26.0186 -100.2073 -94.9726 152.2436 26.0177 17.8121 138.8025 -94.9726 138.8024 -100.2072 26.0178 -94.9717 26.0187 152.2437 -17.8121 94.9726 -138.8024 -138.8024 -26.0177 100.2073 94.9717 -152.2436 -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|-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 Grimme-D2 -0.0049651180 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0673,-.3991,-1.008;-1.0528,-.2063,.17;.1593,.1518,1.0637;.9607,.4538,-.2257;-.3742,-.054,-1.9941;.2578,-1.437,-1.0852;-1.6723,-1.0527,.4628;-1.6953,.6598,.01;.0399,.9529,1.7916;.5485,-.73,1.5733;.8886,1.507,-.4979;2.007,.154,-.2603; 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10.7176204 10.7176176 6.3455323 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0721,-.3868,-1.0121;-1.0493,-.2195,.1731;.1547,.1648,1.0621;.9667,.4416,-.2231;-.389,-.0101,-1.9959;.248,-1.4335,-1.1299;-1.6495,-1.0921,.4708;-1.73,.6321,.0211;.0233,.9926,1.7746;.5477,-.7044,1.6114;.9343,1.5058,-.5026;2.0151,.1096,-.2495; 0.000000 1.545202 0.000000 2.158248 1.545202 0.000000 1.545202 2.158248 1.545202 0.000000 1.100084 2.276946 3.110889 2.276945 0.000000 1.100802 2.203271 2.714391 2.203259 1.783687 0.000000 2.276946 1.100084 2.276947 3.110889 2.973884 2.505808 0.000000 2.203259 1.100802 2.203270 2.714390 2.505790 3.082810 1.783687 0.000000 3.110889 2.276945 1.100084 2.276947 3.923295 3.791080 2.973884 2.505807 0.000000 2.714391 2.203259 1.100802 2.203270 3.791080 2.852384 2.505791 3.082811 1.783687 0.000000 2.203271 2.714391 2.203260 1.100802 2.505808 3.082811 3.791080 2.852384 2.505791 3.082811 0.000000 2.276946 3.110888 2.276945 1.100084 2.973885 2.505790 3.923295 3.791079 2.973885 2.505807 1.783687 0.000000 C4H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0509,1.0779,.1211;1.0779,.0509,-.1211;.0509,-1.0779,.1211;-1.0779,-.0509,-.1211;-.0926,1.9595,-.5357;-.0673,1.4246,1.1657;1.9595,.0926,.5357;1.4246,.0673,-1.1657;.0926,-1.9595,-.5357;.0673,-1.4246,1.1657;-1.4246,-.0673,-1.1657;-1.9595,-.0926,.5357; 10.7201139 10.7201132 6.3482752 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0721,-.3868,-1.0121;-1.0493,-.2195,.1731;.1547,.1648,1.0621;.9667,.4416,-.2231;-.389,-.0101,-1.9959;.248,-1.4335,-1.1299;-1.6495,-1.0921,.4708;-1.73,.6321,.0211;.0233,.9926,1.7746;.5477,-.7044,1.6114;.9343,1.5058,-.5026;2.0151,.1096,-.2495; 0.000000 1.545202 0.000000 2.158248 1.545202 0.000000 1.545202 2.158248 1.545202 0.000000 1.100084 2.276946 3.110889 2.276945 0.000000 1.100802 2.203271 2.714391 2.203259 1.783687 0.000000 2.276946 1.100084 2.276947 3.110889 2.973884 2.505808 0.000000 2.203259 1.100802 2.203270 2.714390 2.505790 3.082810 1.783687 0.000000 3.110889 2.276945 1.100084 2.276947 3.923295 3.791080 2.973884 2.505807 0.000000 2.714391 2.203259 1.100802 2.203270 3.791080 2.852384 2.505791 3.082811 1.783687 0.000000 2.203271 2.714391 2.203260 1.100802 2.505808 3.082811 3.791080 2.852384 2.505791 3.082811 0.000000 2.276946 3.110888 2.276945 1.100084 2.973885 2.505790 3.923295 3.791079 2.973885 2.505807 1.783687 0.000000 C4H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0509,1.0779,.1211;1.0779,.0509,-.1211;.0509,-1.0779,.1211;-1.0779,-.0509,-.1211;-.0926,1.9595,-.5357;-.0673,1.4246,1.1657;1.9595,.0926,.5357;1.4246,.0673,-1.1657;.0926,-1.9595,-.5357;.0673,-1.4246,1.1657;-1.4246,-.0673,-1.1657;-1.9595,-.0926,.5357; 10.7201139 10.7201132 6.3482752 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 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 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 -7.07187967e-06 -2.13475096e-05 -1.48094949e-05 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 1 1 1 1 1 1 -0.000136323 0.005739247 0.008913866 0.010564107 -0.000149009 -0.001081194 -0.002231880 0.000662838 -0.010363001 -0.008175526 -0.006279490 0.002523429 -0.002088312 0.002297639 -0.006759830 0.002006609 -0.006634658 -0.000832461 -0.004302350 -0.005744835 0.002002039 -0.004405794 0.005382957 -0.000955654 -0.000793521 0.005422065 0.005027176 0.002511217 -0.005492457 0.003585136 -0.000113836 0.006790183 -0.001796244 0.007165609 -0.001994480 -0.000263264 0.010564107 0.004912908 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -157.054665906571 -157.054668265690 -0.000002359119 -157.054668402058 -0.000000136368 -157.054668409719 -0.000000007661 -157.054668410882 -0.000000001162 -157.054668410896 -0.000000000014 -157.054668410895 0.000000000000 -157.054668411 7 1.550474849248e+02 -6.161209790554e+02 1.770540740597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2125778568 LenY= 2125768127 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT297.300S Tue Apr 23 17:33:14 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.064987 -0.064935 -0.064950 -0.064937 0.031806 0.033162 0.031790 0.033159 0.031803 0.033149 0.033139 0.031800 -0.00000 -10.28928 -10.28926 -10.28926 -10.28923 -0.93528 -0.74154 -0.74154 -0.62769 -0.56360 -0.56154 -0.46393 -0.46393 -0.43704 -0.38984 -0.38539 -0.38539 0.14035 0.15056 0.18414 0.18414 0.22186 0.24266 0.24266 0.25731 0.25731 0.27537 0.31514 0.39913 0.48232 0.53300 0.53483 0.53670 0.53670 0.67347 0.67347 0.68486 0.71884 0.72319 0.72319 0.73503 0.77229 0.77377 0.77377 0.77845 0.79322 0.79322 0.80676 0.81479 1.00680 1.00680 1.02396 1.21203 1.25792 1.40193 1.44812 1.44930 1.44930 1.68126 1.70666 1.70666 1.79041 1.83062 1.83062 1.84486 1.86420 1.86420 1.89600 1.93705 1.94227 1.95141 1.95141 2.00492 2.01378 2.07764 2.12802 2.12802 2.15929 2.30861 2.39529 2.39529 2.40446 2.50550 2.50550 2.63403 2.63403 2.70606 2.76210 2.79643 2.90643 2.90643 2.92912 2.99241 3.05192 3.05192 3.12902 3.26407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.070537 -0.070537 -0.070537 -0.070537 0.034783 0.035755 0.034783 0.035754 0.034783 0.035755 0.035755 0.034783 -0.00000 -5.86173714e-08 2.69365279e-08 6.26541996e-09 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -27.1470 -27.1470 -25.6898 0.0000 0.0000 -0.0000 -0.4857 -0.4857 0.9715 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6178 -0.0000 0.0000 -0.6178 0.0585 -154.4369 -154.4369 -56.4547 0.3433 0.0000 -0.3433 -0.0000 -0.0000 -0.0000 -53.8734 -34.0356 -34.0356 -0.0000 -0.0000 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -157.0546684 4.093E-9 7.929E-6 -0.2349367,0.5498502,-0.3149135,-0.3390589,0.0763706,-0.2051922 C01 [X(C4H8)] 0. 0. 0. -0.000007104 0.000015540 -0.000015583 -0.000004303 -0.000022006 0.000005292 -0.000006454 0.000020951 0.000007355 0.000017871 -0.000014479 0.000002912 -0.000000394 -0.000005318 -0.000000152 -0.000000902 -0.000001165 0.000000922 -0.000002811 0.000004337 0.000001213 0.000000274 0.000001340 0.000001053 0.000003624 -0.000003304 0.000002090 0.000001530 -0.000000563 -0.000000546 -0.000000960 0.000000363 -0.000001390 -0.000000372 0.000004305 -0.000003165 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0721,-.3868,-1.0121;-1.0493,-.2195,.1731;.1547,.1648,1.0621;.9667,.4416,-.2231;-.389,-.0101,-1.9959;.248,-1.4335,-1.1299;-1.6495,-1.0921,.4708;-1.73,.6321,.0211;.0233,.9926,1.7746;.5477,-.7044,1.6114;.9343,1.5058,-.5026;2.0151,.1096,-.2495; Gaussian 16 GINC-N6678 HUILINGS TitleCard Required ES64L-G16RevA.03 30 C1[X(C4H8)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0721,-.3868,-1.0121;-1.0493,-.2195,.1731;.1547,.1648,1.0621;.9667,.4416,-.2231;-.389,-.0101,-1.9959;.248,-1.4335,-1.1299;-1.6495,-1.0921,.4708;-1.73,.6321,.0211;.0233,.9926,1.7746;.5477,-.7044,1.6114;.9343,1.5058,-.5026;2.0151,.1096,-.2495; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940641.1.pod_smp.q/Gau-4037.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 4 2 4 5 6 3 7 8 4 9 10 11 12 1.5452 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.1008 1.1001 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 A22 A23 A24 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 88.5929 117.8205 111.6481 117.8204 111.6472 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 111.6482 117.8205 111.6473 117.8204 108.278 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 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 D29 D30 D31 D32 D33 D34 D35 D36 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 7 8 3 7 8 3 7 8 3 11 12 3 11 12 3 11 12 4 9 10 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 -17.8121 -138.8025 94.9725 -138.8024 100.2072 -26.0178 94.9717 -26.0187 -152.2437 17.8121 -94.9718 138.8023 138.8025 26.0186 -100.2073 -94.9726 152.2436 26.0177 17.8121 138.8025 -94.9726 138.8024 -100.2072 26.0178 -94.9717 26.0187 152.2437 -17.8121 94.9726 -138.8024 -138.8024 -26.0177 100.2073 94.9717 -152.2436 -26.0186 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|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. 0.00152 0.01255 0.01255 0.03423 0.03858 0.04232 0.04232 0.04371 0.04378 0.04416 0.04884 0.04884 0.05029 0.07093 0.07249 0.08423 0.08423 0.21311 0.21311 0.24487 0.26691 0.28720 0.33851 0.34004 0.34004 0.34245 0.34332 0.34332 0.34411 0.34577 Angle between quadratic step and forces= 62.20 degrees. 1 2 0.00006212 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 D29 D30 D31 D32 D33 D34 D35 D36 2.92001 2.92001 2.07886 2.08021 2.92001 2.07886 2.08021 2.92001 2.07886 2.08021 2.08021 2.07886 1.54624 2.05636 1.94863 2.05635 1.94861 1.88981 1.54624 2.05635 1.94861 2.05636 1.94863 1.88981 1.54624 2.05635 1.94861 2.05636 1.94863 1.88981 1.54624 1.94863 2.05636 1.94861 2.05635 1.88981 -0.31088 -2.42256 1.65758 -2.42256 1.74895 -0.45410 1.65757 -0.45411 -2.65715 0.31088 -1.65757 2.42256 2.42256 0.45411 -1.74895 -1.65758 2.65715 0.45409 0.31088 2.42256 -1.65758 2.42256 -1.74894 0.45410 -1.65757 0.45411 2.65715 -0.31088 1.65758 -2.42256 -2.42256 -0.45409 1.74895 1.65757 -2.65715 -0.45411 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00012 0.00008 0.00010 0.00006 0.00002 0.00004 0.00011 0.00006 0.00009 -0.00012 -0.00011 -0.00006 -0.00007 -0.00006 -0.00002 -0.00010 -0.00009 -0.00004 -0.00012 -0.00007 -0.00010 -0.00006 -0.00002 -0.00004 -0.00011 -0.00006 -0.00009 0.00012 0.00010 0.00007 0.00006 0.00004 0.00002 0.00011 0.00009 0.00006 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00012 0.00008 0.00010 0.00006 0.00002 0.00004 0.00011 0.00006 0.00009 -0.00012 -0.00011 -0.00006 -0.00007 -0.00006 -0.00002 -0.00010 -0.00009 -0.00004 -0.00012 -0.00007 -0.00010 -0.00006 -0.00002 -0.00004 -0.00011 -0.00006 -0.00009 0.00012 0.00010 0.00007 0.00006 0.00004 0.00002 0.00011 0.00009 0.00006 2.92003 2.92003 2.07885 2.08022 2.92003 2.07885 2.08022 2.92003 2.07885 2.08022 2.08022 2.07885 1.54626 2.05638 1.94860 2.05639 1.94860 1.88978 1.54626 2.05639 1.94860 2.05638 1.94860 1.88978 1.54626 2.05639 1.94860 2.05638 1.94860 1.88978 1.54626 1.94860 2.05638 1.94860 2.05639 1.88978 -0.31076 -2.42249 1.65768 -2.42249 1.74896 -0.45405 1.65768 -0.45405 -2.65707 0.31076 -1.65768 2.42249 2.42249 0.45405 -1.74896 -1.65768 2.65707 0.45405 0.31076 2.42249 -1.65768 2.42249 -1.74896 0.45405 -1.65768 0.45405 2.65707 -0.31076 1.65768 -2.42249 -2.42249 -0.45405 1.74896 1.65768 -2.65707 -0.45405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000190 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.662901e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 3 4 4 2 4 5 6 3 7 8 4 9 10 11 12 1.5452 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.5452 1.1001 1.1008 1.1008 1.1001 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 4 4 5 1 1 1 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 88.5929 117.8205 111.6481 117.8204 111.6472 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 117.8204 111.6472 117.8205 111.6481 108.278 88.5929 111.6482 117.8205 111.6473 117.8204 108.278 -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 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 D29 D30 D31 D32 D33 D34 D35 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 7 8 3 7 8 3 7 8 3 11 12 3 11 12 3 11 12 4 9 10 4 9 10 4 9 10 1 11 12 1 11 12 1 11 -17.8121 -138.8025 94.9725 -138.8024 100.2072 -26.0178 94.9717 -26.0187 -152.2437 17.8121 -94.9718 138.8023 138.8025 26.0186 -100.2073 -94.9726 152.2436 26.0177 17.8121 138.8025 -94.9726 138.8024 -100.2072 26.0178 -94.9717 26.0187 152.2437 -17.8121 94.9726 -138.8024 -138.8024 -26.0177 100.2073 94.9717 -152.2436 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 100 A 96 A 96 156 100 16 16 126.9697135876 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0049619277 0.000000 1.545202 0.000000 2.158248 1.545202 0.000000 1.545202 2.158248 1.545202 0.000000 1.100084 2.276946 3.110889 2.276945 0.000000 1.100802 2.203271 2.714391 2.203259 1.783687 0.000000 2.276946 1.100084 2.276947 3.110889 2.973884 2.505808 0.000000 2.203259 1.100802 2.203270 2.714390 2.505790 3.082810 1.783687 0.000000 3.110889 2.276945 1.100084 2.276947 3.923295 3.791080 2.973884 2.505807 0.000000 2.714391 2.203259 1.100802 2.203270 3.791080 2.852384 2.505791 3.082811 1.783687 0.000000 2.203271 2.714391 2.203260 1.100802 2.505808 3.082811 3.791080 2.852384 2.505791 3.082811 0.000000 2.276946 3.110888 2.276945 1.100084 2.973885 2.505790 3.923295 3.791079 2.973885 2.505807 1.783687 0.000000 C4H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-.0509,1.0779,.1211;1.0779,.0509,-.1211;.0509,-1.0779,.1211;-1.0779,-.0509,-.1211;-.0926,1.9595,-.5357;-.0673,1.4246,1.1657;1.9595,.0926,.5357;1.4246,.0673,-1.1657;.0926,-1.9595,-.5357;.0673,-1.4246,1.1657;-1.4246,-.0673,-1.1657;-1.9595,-.0926,.5357; 10.7201139 10.7201132 6.3482752 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 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= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -157.054668410895 -157.054668411 1 1.550474849137e+02 -6.161209792035e+02 1.770540742190e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2125778568 LenY= 2125768127 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3549 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=29071039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.28D-15 2.56D-09 XBig12= 1.42D+01 1.29D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.28D-15 2.56D-09 XBig12= 6.39D-01 2.69D-01. 36 vectors produced by pass 2 Test12= 3.28D-15 2.56D-09 XBig12= 1.15D-02 3.75D-02. 36 vectors produced by pass 3 Test12= 3.28D-15 2.56D-09 XBig12= 3.08D-05 1.78D-03. 36 vectors produced by pass 4 Test12= 3.28D-15 2.56D-09 XBig12= 2.10D-07 1.37D-04. 36 vectors produced by pass 5 Test12= 3.28D-15 2.56D-09 XBig12= 5.87D-10 5.49D-06. 17 vectors produced by pass 6 Test12= 3.28D-15 2.56D-09 XBig12= 2.39D-12 3.88D-07. 3 vectors produced by pass 7 Test12= 3.28D-15 2.56D-09 XBig12= 6.31D-15 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 236 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 42.928 -0.000 42.928 -0.000 -0.000 39.707 42.760 -0.000 42.760 -0.000 -0.000 43.366 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT227.800S Tue Apr 23 17:33:43 2024 -10.28928 -10.28926 -10.28926 -10.28923 -0.93528 -0.74154 -0.74154 -0.62769 -0.56360 -0.56154 -0.46393 -0.46393 -0.43704 -0.38984 -0.38539 -0.38539 0.14035 0.15056 0.18414 0.18414 0.22186 0.24266 0.24266 0.25731 0.25731 0.27537 0.31514 0.39913 0.48232 0.53300 0.53483 0.53670 0.53670 0.67347 0.67347 0.68486 0.71884 0.72319 0.72319 0.73503 0.77229 0.77377 0.77377 0.77845 0.79322 0.79322 0.80676 0.81479 1.00680 1.00680 1.02396 1.21203 1.25792 1.40193 1.44812 1.44930 1.44930 1.68126 1.70666 1.70666 1.79041 1.83062 1.83062 1.84486 1.86420 1.86420 1.89600 1.93705 1.94227 1.95141 1.95141 2.00492 2.01378 2.07764 2.12802 2.12802 2.15929 2.30861 2.39529 2.39529 2.40446 2.50550 2.50550 2.63403 2.63403 2.70606 2.76210 2.79643 2.90643 2.90643 2.92912 2.99241 3.05192 3.05192 3.12902 3.26407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H -0.070537 -0.070537 -0.070537 -0.070537 0.034783 0.035755 0.034783 0.035754 0.034783 0.035755 0.035755 0.034783 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C -0.000000 0.000000 0.000000 -0.000000 0.00000 -5.73726591e-08 2.24290007e-08 9.65654451e-09 4.29284336e+01 -3.11376284e-08 4.29284321e+01 -1.01879819e-06 -1.81283413e-06 3.97071787e+01 -0.0003 0.0001 0.0005 9.4234 9.4248 12.7688 176.9459 642.2225 762.3315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 176.9333 642.2225 762.3314 762.3315 880.1222 940.0125 940.0125 975.4908 975.7792 1047.4089 1170.9738 1184.2419 1250.5468 1250.5468 1258.9879 1269.9855 1303.0780 1303.0780 1464.8028 1465.1791 1465.1791 1509.2075 3073.9593 3076.5526 3076.5527 3085.0245 3129.2271 3141.3199 3141.3200 3154.6280 1.4745 1.5733 1.1747 1.1747 1.9559 1.9056 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