Gaussian 16 GINC-GATCHAN57 OCHARAPALE c6h6 opt ES64L-G16RevA.03 2-Sep-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 21 21 264 (5D, 7F) CBSB3** 30 30 C1[X(C6H6)] C1[X(C6H6)] RB3LYP 6-311G(d,p) FOpt #P B3LYP/6-311G(d,p) opt freq=noraman EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(6/7=3) IOP(3/5=12) 72.0642 0 1 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:1.2194,-.1652,2.16;.6825,-.0924,1.2087;-.7075,-.0352,1.1973;-1.2644,-.063,2.1393;-1.3898,.0572,-.0114;-2.4836,.1021,-.0204;-.6824,.0925,-1.2088;-1.2194,.1652,-2.1599;.7075,.0352,-1.1973;1.2641,.0628,-2.1395;1.3899,-.0572,.0114;2.4836,-.1022,.0205; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1322432.1.llarga8d.q/Gau-16935.inp" -scrdir="/sgetmp/1322432.1.llarga8d.q/" nproc=4 mem = 8GB chk=c6h6.chk #P B3LYP/6-311G(d,p) opt freq=noraman EmpiricalDispersion=GD3BJ integr 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=101,11=2,24=10,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=12,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-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=4/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 c6h6 opt 1 2 3 4 5 6 7 8 9 10 11 12 1 12 12 1 12 1 12 1 12 1 12 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1 0 0 1 0 1 0 1 0 1 0 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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 5 5 7 7 9 9 11 2 3 11 4 5 6 7 8 9 10 11 12 1.0948 1.3912 1.3911 1.0947 1.3911 1.0948 1.3912 1.0946 1.3911 1.0947 1.3911 1.0947 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 1 1 3 2 2 4 3 3 6 5 5 8 7 7 10 2 2 9 2 2 2 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 11 11 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 119.9896 120.012 119.9984 120.0133 119.9942 119.9925 119.9954 120.0098 119.9948 120.0047 119.9917 120.0037 119.9908 120.0021 120.0071 120.0039 119.9916 120.0045 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 1 1 11 11 1 1 3 3 2 2 4 4 3 3 6 6 5 5 8 8 7 7 10 10 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 3 3 3 3 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 2 12 2 12 -0.0017 -179.9951 179.9928 -0.0006 179.9949 -0.0063 0.0004 179.9992 179.9932 -0.0039 -0.0002 -179.9973 179.9993 0.0086 0.0021 -179.9885 179.9893 -0.0088 -0.0014 -179.9995 0.0043 -179.9945 -179.9938 0.0075 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 294 A 264 A 384 294 203.6504557645 12 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=141 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= 264 RedAO= T EigKep= 1.34D-05 NBF= 264 NBsUse= 263 1.00D-06 EigRej= 8.93D-07 NBFU= 263 Berny optimization. local minimum Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02205 0.02206 0.02206 0.02206 0.02206 0.02206 0.02206 0.02206 0.02207 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22000 0.34266 0.34268 0.34278 0.34279 0.34281 0.34310 0.42633 0.42641 0.47117 0.47121 0.47127 0.47576 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.04377 2.62727 2.62719 2.04377 2.62719 2.04379 2.62726 2.04376 2.62721 2.04378 2.62723 2.04378 2.09436 2.09444 2.09439 2.09443 2.09438 2.09438 2.09439 2.09443 2.09436 2.09440 2.09436 2.09443 2.09436 2.09441 2.09442 2.09441 2.09436 2.09441 -0.00001 3.14157 -3.14159 -0.00001 -3.14158 -0.00001 0.00000 3.14157 -3.14158 0.00003 -0.00000 -3.14158 -3.14158 -0.00004 0.00003 3.14157 -3.14158 0.00003 -0.00004 3.14158 -0.00001 -3.14159 -3.14158 0.00003 0.00004 0.00033 0.00036 0.00004 0.00036 0.00003 0.00034 0.00004 0.00035 0.00003 0.00035 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -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 0.00016 0.00001 0.00001 0.00016 0.00001 0.00016 0.00001 0.00016 0.00001 0.00016 0.00001 0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00069 0.00075 -0.00009 0.00076 -0.00011 0.00070 -0.00008 0.00072 -0.00010 0.00074 -0.00010 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00000 0.00005 -0.00003 0.00003 -0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00006 0.00070 0.00076 0.00007 0.00077 0.00005 0.00071 0.00007 0.00073 0.00006 0.00075 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00000 0.00005 -0.00003 0.00003 -0.00002 -0.00004 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00003 2.04384 2.62797 2.62794 2.04384 2.62796 2.04384 2.62797 2.04384 2.62794 2.04384 2.62797 2.04384 2.09437 2.09442 2.09440 2.09441 2.09438 2.09439 2.09441 2.09441 2.09437 2.09440 2.09439 2.09439 2.09441 2.09438 2.09439 2.09441 2.09438 2.09440 -0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00000 -3.14159 3.14158 -0.00001 -0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000117 0.000810 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.802280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 5 5 7 7 9 9 11 2 3 11 4 5 6 7 8 9 10 11 12 1.0815 1.3903 1.3902 1.0815 1.3902 1.0815 1.3903 1.0815 1.3903 1.0815 1.3903 1.0815 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 3 2 2 4 3 3 6 5 5 8 7 7 10 2 2 9 2 2 2 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 11 11 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 119.9978 120.0026 119.9996 120.002 119.999 119.999 119.9998 120.002 119.9982 120.0001 119.9979 120.002 119.9979 120.0007 120.0014 120.0009 119.998 120.0011 -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 1 1 11 11 1 1 3 3 2 2 4 4 3 3 6 6 5 5 8 8 7 7 10 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 3 3 3 3 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 2 12 2 -0.0003 -180.0011 180.0002 -0.0006 180.0007 -0.0005 0.0002 179.999 -179.9993 0.0017 -0.0002 180.0009 -179.9996 -0.0023 0.0015 -180.0013 180.0004 0.0019 -0.0023 179.9991 -0.0008 -179.9996 -179.9994 -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-D3(BJ) -0.0189109506 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:1.2194,-.1652,2.16;.6825,-.0924,1.2087;-.7075,-.0352,1.1973;-1.2644,-.063,2.1393;-1.3898,.0572,-.0114;-2.4836,.1021,-.0204;-.6824,.0925,-1.2088;-1.2194,.1652,-2.1599;.7075,.0352,-1.1973;1.2641,.0628,-2.1395;1.3899,-.0572,.0114;2.4836,-.1022,.0205; 0.000000 1.094775 0.000000 2.157924 1.391223 0.000000 2.485988 2.158078 1.094657 0.000000 3.401818 2.409450 1.391052 2.157703 0.000000 4.305555 3.401868 2.157817 2.485560 1.094758 0.000000 3.877121 2.782345 2.409617 3.401864 1.391196 2.157941 0.000000 4.971765 3.876989 3.401910 4.305487 2.157951 2.485889 1.094644 0.000000 3.402009 2.409511 2.782317 3.876975 2.409463 3.401865 1.391128 2.157879 0.000000 4.305773 3.401880 3.876989 4.971646 3.401768 4.305506 2.157764 2.485694 1.094672 0.000000 2.158058 1.391108 2.409550 3.401955 2.782147 3.876905 2.409507 3.401831 1.391101 2.157915 0.000000 2.485886 2.157748 3.401833 4.305619 3.876810 4.971568 3.401859 4.305561 2.157880 2.485962 1.094663 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:-1.9717,1.514,0;-1.1033,.8473,0;-1.2855,-.5319,0;-2.2969,-.9506,.0001;-.1822,-1.3791,0;-.3255,-2.4644,.0001;1.1034,-.8473,-.0001;1.9716,-1.514,0;1.2854,.5319,0;2.297,.9503,.0001;.1821,1.3791,0;.3253,2.4644,0; 5.7202545 5.7198277 2.8600206 -10.17783 -10.17762 -10.17761 -10.17705 -10.17705 -10.17680 -0.86016 -0.75049 -0.75047 -0.60624 -0.60622 -0.52747 -0.46194 -0.45324 -0.42571 -0.42569 -0.37483 -0.34880 -0.34875 -0.26095 -0.26093 -0.01758 -0.01756 -0.00795 0.00994 0.00994 0.03224 0.03224 0.06110 0.06397 0.06985 0.08822 0.08822 0.09766 0.11161 0.11824 0.11824 0.11873 0.11873 0.12454 0.13933 0.13934 0.14447 0.14448 0.15262 0.15262 0.17372 0.19754 0.19754 0.20050 0.21853 0.21854 0.23351 0.26441 0.27886 0.27888 0.28910 0.28912 0.29536 0.34749 0.34751 0.35592 0.35595 0.42988 0.43180 0.43586 0.51714 0.52363 0.52364 0.52665 0.53061 0.53062 0.53480 0.53482 0.54541 0.54996 0.59901 0.59903 0.63656 0.64180 0.64619 0.64896 0.64899 0.65382 0.65629 0.65631 0.67662 0.67664 0.75809 0.75810 0.76671 0.76673 0.77411 0.77412 0.79912 0.80332 0.80773 0.80774 0.81807 0.91538 0.97448 0.97450 1.02351 1.03039 1.03042 1.05137 1.07955 1.07957 1.12460 1.16943 1.16943 1.18345 1.18348 1.22434 1.28174 1.28174 1.28201 1.28852 1.28854 1.34624 1.34627 1.36481 1.36483 1.36910 1.36915 1.40262 1.41486 1.46891 1.48277 1.48281 1.57808 1.58285 1.70488 1.72346 1.72352 1.75477 1.75479 1.84289 1.97958 1.97963 1.99698 1.99699 2.08495 2.45128 2.50218 2.51880 2.55819 2.56730 2.56733 2.67257 2.67258 2.70680 2.70680 2.73528 2.73841 2.73849 2.76094 2.77937 2.77941 2.78685 2.82724 2.83523 2.83524 2.84593 2.84595 2.86460 2.86462 2.92882 2.92883 2.93474 3.03806 3.10070 3.10074 3.11158 3.11210 3.11215 3.15866 3.15870 3.18256 3.18650 3.18655 3.19034 3.25461 3.31081 3.31085 3.32871 3.32880 3.35183 3.35192 3.38503 3.39765 3.39766 3.41202 3.41205 3.43440 3.50532 3.51623 3.55410 3.55416 3.60053 3.69920 3.70418 3.73693 3.73694 3.79410 3.79965 3.79973 3.85026 3.85032 3.85375 3.85377 3.90688 3.90699 3.92568 3.96676 4.01158 4.02578 4.06181 4.06194 4.11114 4.11118 4.20600 4.24576 4.24581 4.35172 4.36746 4.36753 4.44370 4.44383 4.46274 4.48124 4.48584 4.48585 4.49359 4.49385 4.61071 4.66734 4.66746 4.74690 4.76221 4.76229 4.99606 5.06725 5.06732 5.10241 5.10245 5.13104 5.17148 5.39981 5.39996 5.75899 5.75915 5.79107 5.79121 5.82243 6.24945 6.56819 23.72554 24.37490 24.37507 24.64110 24.64140 25.13923 1-A. 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.27636 0.44591 0.10035 -0.01629 0.00367 0.00250 0.00096 0.00730 0.00699 0.01221 1.10341 0.88414 0.23837 0.24120 0.17198 0.75914 0.51203 0.50910 0.41459 0.52202 0.16245 0.13923 0.34147 -0.05082 0.04106 0.02229 0.02191 0.00155 0.00108 0.00138 0.00476 0.00526 0.00327 0.01326 0.01868 0.01840 0.05194 0.00135 0.00064 0.00060 0.00089 0.00022 0.00166 0.00153 1.10341 0.88414 0.23591 0.24368 0.17198 0.75914 0.51459 0.50657 0.41460 0.52201 0.18275 0.11894 0.34148 -0.05080 0.05738 0.00597 0.02191 0.00155 0.00081 0.00165 0.00501 0.00501 0.00327 0.00853 0.02341 0.03520 0.03514 0.00135 0.00067 0.00057 0.00056 0.00056 0.00166 0.00153 0.27640 0.44588 0.10029 -0.01630 0.00469 0.00148 0.00096 0.00758 0.00672 0.01222 1.10341 0.88414 0.24512 0.23447 0.17198 0.75915 0.50511 0.51604 0.41460 0.52195 0.10729 0.19436 0.34146 -0.05091 -0.00344 0.06672 0.02191 0.00155 0.00181 0.00065 0.00526 0.00476 0.00327 0.02613 0.00582 0.05192 0.01843 0.00135 0.00055 0.00069 0.00022 0.00089 0.00166 0.00153 0.27637 0.44589 0.10034 -0.01630 0.00089 0.00527 0.00096 0.00656 0.00773 0.01221 1.10341 0.88414 0.23837 0.24122 0.17198 0.75914 0.51204 0.50912 0.41460 0.52204 0.16250 0.13922 0.34148 -0.05081 0.04103 0.02230 0.02192 0.00155 0.00108 0.00138 0.00476 0.00526 0.00327 0.01326 0.01868 0.01840 0.05195 0.00135 0.00064 0.00060 0.00089 0.00022 0.00166 0.00153 0.27640 0.44588 0.10028 -0.01630 0.00367 0.00250 0.00096 0.00730 0.00699 0.01222 1.10341 0.88414 0.23590 0.24370 0.17198 0.75914 0.51459 0.50657 0.41460 0.52196 0.18273 0.11894 0.34146 -0.05078 0.05740 0.00597 0.02191 0.00155 0.00081 0.00165 0.00501 0.00501 0.00327 0.00853 0.02341 0.03520 0.03514 0.00135 0.00067 0.00057 0.00056 0.00056 0.00166 0.00153 0.27640 0.44589 0.10030 -0.01630 0.00469 0.00148 0.00096 0.00758 0.00672 0.01222 1.10341 0.88414 0.24512 0.23448 0.17199 0.75914 0.50510 0.51606 0.41462 0.52201 0.10729 0.19438 0.34147 -0.05080 -0.00336 0.06672 0.02191 0.00155 0.00181 0.00065 0.00526 0.00476 0.00327 0.02613 0.00582 0.05192 0.01843 0.00135 0.00055 0.00069 0.00022 0.00089 0.00166 0.00153 0.27640 0.44588 0.10029 -0.01630 0.00089 0.00527 0.00096 0.00656 0.00773 0.01222 0.0000 -0.0001 0.0003 0.0003 -32.3653 -32.3672 -40.0867 -0.0002 -0.0001 -0.0002 2.5744 2.5725 -5.1470 -0.0002 -0.0001 -0.0002 0.0008 0.0004 0.0004 -0.0005 -0.0021 0.0015 0.0004 0.0001 0.0010 0.0005 -278.3032 -278.3041 -49.6070 -0.0015 0.0001 -0.0005 -0.0026 -0.0001 -0.0003 -92.7656 -65.1908 -65.1880 0.0006 -0.0006 0.0005 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:1.2125,-.1642,2.1477;.682,-.0924,1.208;-.7071,-.0352,1.1965;-1.2571,-.0626,2.1273;-1.389,.0572,-.0114;-2.4696,.1016,-.0204;-.682,.0923,-1.208;-1.2125,.1642,-2.1477;.707,.0352,-1.1965;1.2571,.0626,-2.1274;1.389,-.0572,.0114;2.4696,-.1016,.0204; 0.000000 1.081519 0.000000 2.146186 1.390290 0.000000 2.471804 2.146228 1.081515 0.000000 3.388046 2.408005 1.390249 2.146158 0.000000 4.281246 3.388075 2.146178 2.471751 1.081528 0.000000 3.862075 2.780557 2.408036 3.388078 1.390284 2.146192 0.000000 4.943589 3.862070 3.388078 4.281247 2.146201 2.471777 1.081513 0.000000 3.388081 2.408008 2.780536 3.862052 2.407997 3.388055 1.390262 2.146200 0.000000 4.281287 3.388072 3.862059 4.943574 3.388051 4.281237 2.146165 2.471778 1.081523 0.000000 2.146198 1.390247 2.408010 3.388074 2.780508 3.862036 2.408019 3.388081 1.390269 2.146209 0.000000 2.471778 2.146153 3.388062 4.281261 3.862031 4.943559 3.388083 4.281286 2.146206 2.471833 1.081523 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:-2.4048,.5717,0;-1.3526,.3216,0;-.9548,-1.0106,0;-1.6975,-1.7967,0;.3978,-1.3321,0;.7072,-2.3684,0;1.3526,-.3216,0;2.4048,-.5718,0;.9548,1.0106,0;1.6975,1.7967,0;-.3978,1.3321,0;-.7073,2.3684,0; 5.7394075 5.7393151 2.8696807 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= 294 294 294 294 294 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 NBasis= 264 RedAO= T EigKep= 1.34D-05 NBF= 264 NBsUse= 263 1.00D-06 EigRej= 9.01D-07 NBFU= 263 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= 294 294 294 294 294 MxSgAt= 12 MxSgA2= 12. 1 1.20425780e-05 -5.15037864e-05 1.04109956e-04 1 2 3 4 5 6 7 8 9 10 11 12 1 6 6 1 6 1 6 1 6 1 6 1 -0.004205235 0.000576431 -0.007498549 0.003742873 -0.000520599 0.006845093 -0.003871775 -0.000209618 0.006687922 0.004367791 0.000217977 -0.007341495 -0.007869565 0.000333274 -0.000153316 0.008592378 -0.000347858 0.000068994 -0.003799695 0.000496138 -0.006675868 0.004185748 -0.000566389 0.007420467 0.003919708 0.000206215 -0.006747691 -0.004331511 -0.000211803 0.007368110 0.007805730 -0.000321963 0.000110477 -0.008536448 0.000348196 -0.000084144 0.008592378 0.004727047 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -232.345840036120 -232.345989655760 -0.000149619640 -232.345999515817 -0.000009860058 -232.346008325118 -0.000008809301 -232.346008693442 -0.000000368323 -232.346008696722 -0.000000003280 -232.346008697153 -0.000000000431 -232.346008697227 -0.000000000074 -232.346008697 8 2.312813104200e+02 -9.468524810299e+02 2.791138156721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 461746866 LenY= 461659989 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 /aplic/Gaussian/g16_a03/g16/l716.exe) alpha 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.175764 -10.175546 -10.175545 -10.174975 -10.174974 -10.174719 -0.860385 -0.751327 -0.751327 -0.607864 -0.607860 -0.530057 -0.465401 -0.452996 -0.427287 -0.427284 -0.374681 -0.349769 -0.349758 -0.260686 -0.260684 -0.017182 -0.017177 -0.007240 0.010303 0.010304 0.032588 0.032588 0.061105 0.064613 0.070694 0.088376 0.088381 0.098226 0.113098 0.118858 0.118859 0.119462 0.119464 0.125059 0.139586 0.139590 0.145248 0.145254 0.153448 0.153449 0.175051 0.198434 0.198435 0.200913 0.218696 0.218705 0.235684 0.264990 0.281605 0.281611 0.290588 0.290589 0.298881 0.349847 0.349850 0.356042 0.356047 0.430599 0.434274 0.436602 0.520444 0.525908 0.525910 0.526689 0.531245 0.531246 0.536668 0.536672 0.546477 0.549092 0.600068 0.600070 0.636244 0.642196 0.647709 0.650760 0.650768 0.653775 0.659104 0.659105 0.677907 0.677913 0.759891 0.759895 0.766675 0.766679 0.771554 0.771557 0.800756 0.805265 0.810242 0.810247 0.823618 0.920025 0.977831 0.977836 1.023749 1.032569 1.032575 1.055620 1.084588 1.084594 1.127532 1.172625 1.172625 1.188328 1.188339 1.224537 1.283363 1.283364 1.290370 1.293874 1.293881 1.347528 1.347535 1.369204 1.369208 1.375040 1.375051 1.405724 1.427499 1.480205 1.489108 1.489115 1.583301 1.584069 1.701020 1.730884 1.730892 1.748845 1.748849 1.851141 1.987872 1.987875 2.000867 2.000873 2.079375 2.452133 2.492923 2.518660 2.555061 2.555066 2.559089 2.676392 2.676396 2.709965 2.709965 2.739655 2.741830 2.741851 2.761942 2.778739 2.778746 2.792886 2.830700 2.835115 2.835116 2.849183 2.849187 2.865077 2.865079 2.930942 2.930943 2.935735 3.063257 3.101971 3.101972 3.111434 3.113669 3.113681 3.153300 3.153309 3.177430 3.185550 3.187451 3.187463 3.268079 3.318281 3.318289 3.344295 3.344319 3.346945 3.346963 3.396608 3.398883 3.398888 3.406841 3.406850 3.429926 3.505640 3.516345 3.580236 3.580244 3.594469 3.712912 3.723951 3.737531 3.737533 3.788697 3.788721 3.801568 3.854814 3.854829 3.863011 3.863014 3.904011 3.904033 3.919904 3.967585 4.021554 4.044101 4.087651 4.087675 4.130373 4.130384 4.206984 4.247802 4.247812 4.367791 4.388482 4.388487 4.447413 4.447432 4.493326 4.493328 4.496942 4.500666 4.500715 4.506465 4.632869 4.681989 4.682019 4.749660 4.789027 4.789042 5.008141 5.087453 5.087470 5.127900 5.127908 5.147323 5.207842 5.423665 5.423697 5.788226 5.788262 5.839317 5.839323 5.842134 6.310881 6.588666 23.756232 24.396843 24.396873 24.660232 24.660274 25.162615 15.949947 15.945589 15.945589 15.949217 15.949217 15.948584 1.493762 1.614958 1.614945 1.484975 1.484958 0.960255 1.313680 1.496741 1.236462 1.236468 0.938337 1.422521 1.422519 1.115969 1.115963 1.228569 1.228560 0.222904 0.172542 0.172545 0.177536 0.177534 0.239065 0.200969 0.297857 0.262479 0.262483 0.244048 0.506648 0.381122 0.381120 0.412429 0.412433 0.984638 0.420210 0.420208 0.340143 0.340157 0.364864 0.364863 0.615687 0.363317 0.363301 0.964538 0.335337 0.335344 0.648791 0.312134 1.020327 1.020299 1.402238 1.402254 0.920466 1.064864 1.064884 1.225734 1.225741 0.996892 0.933575 0.932703 2.019047 1.238419 1.238418 1.391565 1.242373 1.242372 1.642496 1.642504 1.707063 1.321834 1.464198 1.464209 1.385423 1.240637 1.596359 1.564904 1.564930 1.431292 1.701808 1.701820 1.199299 1.199299 1.333797 1.333800 1.815187 1.815155 1.640170 1.640168 2.323348 2.777643 1.446541 1.446488 1.627649 1.310949 1.415245 1.415242 1.441963 1.574770 1.574787 1.381798 1.516044 1.516048 1.616647 1.739715 1.739725 1.669495 1.669503 2.426713 2.068245 2.068253 1.941142 2.028771 2.028795 2.687651 2.687673 2.629545 2.629540 1.906639 1.906650 2.179408 2.703199 2.478777 2.648106 2.648178 2.039558 2.376942 3.151065 3.098616 3.098618 2.669802 2.669812 2.707486 3.525141 3.525130 2.907340 2.907340 2.786845 3.596324 3.703472 4.149157 3.891457 3.891478 5.038755 5.380016 5.380051 5.194379 5.194391 4.976877 4.341222 4.341229 4.233189 4.201084 4.201092 4.286547 3.767316 4.168000 4.167995 3.924449 3.924420 4.313778 4.313795 4.708440 4.708437 5.514706 4.573175 4.344400 4.344400 4.509706 4.389891 4.389937 4.491033 4.491040 4.508685 5.043195 4.208980 4.208971 5.061745 5.426642 5.426659 5.816802 5.816797 5.422642 5.422692 4.920628 6.074304 6.074331 4.827445 4.827450 4.727828 4.965628 4.895229 5.090404 5.090413 4.791368 5.284565 6.087306 5.132014 5.132023 5.029867 5.029881 5.699410 5.246676 5.246674 5.548212 5.548202 5.247622 5.247649 5.757532 6.174675 6.256655 5.119743 5.500394 5.500466 5.207838 5.207845 6.291235 6.003984 6.003970 5.374806 5.575100 5.575160 5.921164 5.921199 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.28068 0.44409 0.09484 -0.01686 0.00530 0.00112 0.00101 0.00741 0.00680 0.01253 1.10340 0.88409 0.23722 0.24515 0.17183 0.75960 0.51752 0.50591 0.41435 0.51934 0.19118 0.11112 0.34140 -0.04902 0.06384 -0.00138 0.02200 0.00157 0.00069 0.00177 0.00525 0.00484 0.00326 0.00656 0.02540 0.04573 0.02356 0.00135 0.00067 0.00055 0.00032 0.00078 0.00158 0.00162 1.10340 0.88409 0.24144 0.24093 0.17183 0.75960 0.51134 0.51208 0.41435 0.51938 0.14862 0.15371 0.34142 -0.04903 0.02915 0.03329 0.02200 0.00157 0.00126 0.00119 0.00470 0.00538 0.00326 0.01658 0.01538 0.01614 0.05316 0.00135 0.00061 0.00062 0.00094 0.00017 0.00158 0.00162 0.28068 0.44409 0.09484 -0.01686 0.00308 0.00334 0.00101 0.00709 0.00713 0.01253 1.10340 0.88409 0.24490 0.23747 0.17183 0.75960 0.50628 0.51714 0.41435 0.51935 0.11365 0.18865 0.34140 -0.04906 0.00068 0.06175 0.02200 0.00157 0.00173 0.00072 0.00518 0.00490 0.00326 0.02480 0.00716 0.04207 0.02722 0.00135 0.00056 0.00067 0.00040 0.00071 0.00158 0.00162 0.28068 0.44409 0.09485 -0.01686 0.00126 0.00517 0.00101 0.00682 0.00739 0.01253 1.10340 0.88409 0.23722 0.24515 0.17183 0.75960 0.51752 0.50591 0.41435 0.51936 0.19120 0.11111 0.34141 -0.04902 0.06384 -0.00138 0.02200 0.00157 0.00069 0.00177 0.00525 0.00484 0.00326 0.00656 0.02540 0.04573 0.02357 0.00135 0.00067 0.00055 0.00032 0.00078 0.00158 0.00162 0.28068 0.44409 0.09484 -0.01686 0.00530 0.00112 0.00101 0.00741 0.00680 0.01253 1.10340 0.88409 0.24144 0.24094 0.17183 0.75960 0.51134 0.51208 0.41435 0.51937 0.14861 0.15370 0.34141 -0.04903 0.02916 0.03329 0.02200 0.00157 0.00126 0.00119 0.00470 0.00538 0.00326 0.01658 0.01538 0.01614 0.05316 0.00135 0.00061 0.00062 0.00094 0.00017 0.00158 0.00162 0.28068 0.44409 0.09484 -0.01686 0.00308 0.00334 0.00101 0.00709 0.00713 0.01253 1.10340 0.88409 0.24490 0.23748 0.17183 0.75960 0.50628 0.51715 0.41436 0.51937 0.11365 0.18865 0.34140 -0.04904 0.00070 0.06175 0.02200 0.00157 0.00173 0.00072 0.00518 0.00490 0.00326 0.02480 0.00716 0.04208 0.02722 0.00135 0.00056 0.00067 0.00040 0.00071 0.00158 0.00162 0.28068 0.44409 0.09484 -0.01686 0.00126 0.00517 0.00101 0.00682 0.00739 0.01253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 H C C H C H C H C H C H 0.163072 -0.163058 -0.163111 0.163069 -0.163001 0.163066 -0.163081 0.163074 -0.163097 0.163067 -0.163067 0.163068 -0.00000 1.29100820e-06 -1.19249023e-05 -1.17769778e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0000 0.0000 -32.3226 -32.3230 -39.9907 -0.0000 -0.0000 0.0000 2.5562 2.5557 -5.1119 -0.0000 -0.0000 0.0000 0.0003 -0.0002 -0.0000 -0.0003 -0.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0001 -276.6035 -276.6041 -49.4748 -0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -92.2011 -64.6730 -64.6724 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -232.3460087 2.905E-9 1.298E-4 1.8907542,-3.7749534,1.8841993,-0.231057,-0.0122642,-0.3035168 C01 [X(C6H6)] -0.0000113 0.0000121 0.0000027 0.000021343 -0.000002874 0.000028452 0.000126559 -0.000020445 0.000282312 -0.000134026 -0.000007958 0.000278984 -0.000015628 -0.000001074 0.000034033 -0.000327775 0.000011637 -0.000024711 -0.000030345 0.000001089 0.000000768 -0.000153551 0.000024181 -0.000246129 -0.000017621 0.000001501 -0.000033864 0.000151322 0.000005965 -0.000291449 0.000020601 0.000001238 -0.000026545 0.000325948 -0.000011476 0.000001642 0.000033173 -0.000001785 -0.000003495 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:1.2125,-.1642,2.1477;.682,-.0924,1.208;-.7071,-.0352,1.1965;-1.2571,-.0626,2.1273;-1.389,.0572,-.0114;-2.4696,.1016,-.0204;-.682,.0923,-1.208;-1.2125,.1642,-2.1477;.707,.0352,-1.1965;1.2571,.0626,-2.1274;1.389,-.0572,.0114;2.4696,-.1016,.0204; Gaussian 16 GINC-GATCHAN57 OCHARAPALE c6h6 opt ES64L-G16RevA.03 30 C1[X(C6H6)] RB3LYP 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:1.2125,-.1642,2.1477;.682,-.0924,1.208;-.7071,-.0352,1.1965;-1.2571,-.0626,2.1273;-1.389,.0572,-.0114;-2.4696,.1016,-.0204;-.682,.0923,-1.208;-1.2125,.1642,-2.1477;.707,.0352,-1.1965;1.2571,.0626,-2.1274;1.389,-.0572,.0114;2.4696,-.1016,.0204; c6h6 opt Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 12 1 12 1 12 1 12 1 12 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1 0 0 1 0 1 0 1 0 1 0 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "c6h6.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 3 3 5 5 7 7 9 9 11 2 3 11 4 5 6 7 8 9 10 11 12 1.0815 1.3903 1.3902 1.0815 1.3902 1.0815 1.3903 1.0815 1.3903 1.0815 1.3903 1.0815 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 1 1 3 2 2 4 3 3 6 5 5 8 7 7 10 2 2 9 2 2 2 3 3 3 5 5 5 7 7 7 9 9 9 11 11 11 3 11 11 4 5 5 6 7 7 8 9 9 10 11 11 9 12 12 119.9978 120.0026 119.9996 120.002 119.999 119.999 119.9998 120.002 119.9982 120.0001 119.9979 120.002 119.9979 120.0007 120.0014 120.0009 119.998 120.0011 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 1 1 11 11 1 1 3 3 2 2 4 4 3 3 6 6 5 5 8 8 7 7 10 10 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 3 3 3 3 11 11 11 11 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 4 5 4 5 9 12 9 12 6 7 6 7 8 9 8 9 10 11 10 11 2 12 2 12 -0.0003 179.9989 -179.9998 -0.0006 -179.9993 -0.0005 0.0002 179.999 -179.9993 0.0017 -0.0002 -179.9991 -179.9996 -0.0023 0.0015 179.9987 -179.9996 0.0019 -0.0023 179.9991 -0.0008 -179.9996 -179.9994 0.0018 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. 0.01702 0.01703 0.01828 0.02359 0.02360 0.02626 0.02876 0.02877 0.02952 0.10772 0.11289 0.11290 0.12128 0.12620 0.12621 0.19612 0.19613 0.19615 0.28676 0.35810 0.35811 0.36136 0.36140 0.36141 0.36330 0.41963 0.41971 0.47703 0.47709 0.52112 Angle between quadratic step and forces= 9.18 degrees. 1 2 0.00399954 0.00000005 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.04377 2.62727 2.62719 2.04377 2.62719 2.04379 2.62726 2.04376 2.62721 2.04378 2.62723 2.04378 2.09436 2.09444 2.09439 2.09443 2.09438 2.09438 2.09439 2.09443 2.09436 2.09440 2.09436 2.09443 2.09436 2.09441 2.09442 2.09441 2.09436 2.09441 -0.00001 3.14157 -3.14159 -0.00001 -3.14158 -0.00001 0.00000 3.14157 -3.14158 0.00003 -0.00000 -3.14158 -3.14158 -0.00004 0.00003 3.14157 -3.14158 0.00003 -0.00004 3.14158 -0.00001 -3.14159 -3.14158 0.00003 0.00177 0.00305 0.00308 0.00177 0.00308 0.00176 0.00305 0.00177 0.00306 0.00176 0.00307 0.00176 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 0.00471 0.00575 0.00583 0.00472 0.00584 0.00470 0.00576 0.00472 0.00580 0.00470 0.00580 0.00471 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00471 0.00575 0.00583 0.00472 0.00584 0.00470 0.00576 0.00472 0.00580 0.00470 0.00580 0.00471 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00004 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 2.04849 2.63302 2.63301 2.04849 2.63303 2.04849 2.63302 2.04849 2.63301 2.04849 2.63303 2.04849 2.09439 2.09440 2.09440 2.09441 2.09438 2.09439 2.09440 2.09440 2.09438 2.09440 2.09440 2.09439 2.09441 2.09438 2.09439 2.09440 2.09438 2.09440 0.00000 3.14159 -3.14159 -0.00000 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.003078 0.001179 0.010519 0.004000 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.821929e-05 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 150 A 144 A 144 240 150 21 21 204.1303033490 12 12 12 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=141 Grimme-D3(BJ) -0.0189571085 0.000000 1.081519 0.000000 2.146186 1.390290 0.000000 2.471804 2.146228 1.081515 0.000000 3.388046 2.408005 1.390249 2.146158 0.000000 4.281246 3.388075 2.146178 2.471751 1.081528 0.000000 3.862075 2.780557 2.408036 3.388078 1.390284 2.146192 0.000000 4.943589 3.862070 3.388078 4.281247 2.146201 2.471777 1.081513 0.000000 3.388081 2.408008 2.780536 3.862052 2.407997 3.388055 1.390262 2.146200 0.000000 4.281287 3.388072 3.862059 4.943574 3.388051 4.281237 2.146165 2.471778 1.081523 0.000000 2.146198 1.390247 2.408010 3.388074 2.780508 3.862036 2.408019 3.388081 1.390269 2.146209 0.000000 2.471778 2.146153 3.388062 4.281261 3.862031 4.943559 3.388083 4.281286 2.146206 2.471833 1.081523 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2;3;5;7;9;11;1;4;6;8;10;12/rA:12nH0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;/rC:-2.4048,.5717,0;-1.3526,.3216,0;-.9548,-1.0106,0;-1.6975,-1.7967,0;.3978,-1.3321,0;.7072,-2.3684,0;1.3526,-.3216,0;2.4048,-.5718,0;.9548,1.0106,0;1.6975,1.7967,0;-.3978,1.3321,0;-.7073,2.3684,0; 5.7394075 5.7393151 2.8696807 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= 144 RedAO= T EigKep= 2.07D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 150 150 150 150 150 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.326267954987 -232.327369878955 -0.001101923967 -232.327364515093 0.000005363861 -232.327395427201 -0.000030912108 -232.327395443706 -0.000000016505 -232.327395445433 -0.000000001727 -232.327395445435 -0.000000000003 -232.327395445 7 2.313394448599e+02 -9.469769867405e+02 2.791988001947e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1019192286 LenY= 1019169345 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. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=58401951. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1073741824 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= 6.62D-15 2.56D-09 XBig12= 8.96D+01 4.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.62D-15 2.56D-09 XBig12= 1.46D+01 1.05D+00. 36 vectors produced by pass 2 Test12= 6.62D-15 2.56D-09 XBig12= 1.39D-01 1.14D-01. 36 vectors produced by pass 3 Test12= 6.62D-15 2.56D-09 XBig12= 1.83D-04 2.54D-03. 36 vectors produced by pass 4 Test12= 6.62D-15 2.56D-09 XBig12= 1.69D-07 1.30D-04. 26 vectors produced by pass 5 Test12= 6.62D-15 2.56D-09 XBig12= 8.39D-11 1.68D-06. 6 vectors produced by pass 6 Test12= 6.62D-15 2.56D-09 XBig12= 5.80D-14 5.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.43D-15 Solved reduced A of dimension 212 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.173247 -10.173004 -10.173004 -10.172435 -10.172435 -10.172159 -0.857894 -0.749005 -0.749004 -0.605664 -0.605660 -0.528045 -0.463560 -0.450602 -0.425288 -0.425285 -0.370820 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0.00002 -0.57031 0.17675 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.05044 -0.00986 -0.00001 -0.00001 0.23074 -0.44727 -0.00001 -0.00003 0.00002 -0.34457 0.00004 -0.00000 -0.00000 -0.07154 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.11615 -0.02048 -0.05152 0.02605 0.00000 0.00001 -0.00000 0.06440 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 1 H 1S 2S 3S 4PX 4PY 4PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 4 H 1S 2S 3S 4PX 4PY 4PZ 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 6 H 1S 2S 3S 4PX 4PY 4PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 8 H 1S 2S 3S 4PX 4PY 4PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 10 H 1S 2S 3S 4PX 4PY 4PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5D 0 5D+1 5D-1 5D+2 5D-2 12 H 1S 2S 3S 4PX 4PY 4PZ 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 H 1S|2S|3S|4PX|4PY|4PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|4 H 1S|2S|3S|4PX|4PY|4PZ|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|6 H 1S|2S|3S|4PX|4PY|4PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|8 H 1S|2S|3S|4PX|4PY|4PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|10 H 1S|2S|3S|4PX|4PY|4PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5D 0|5D+1|5D-1|5D+2|5D-2|12 H 1S|2S|3S|4PX|4PY|4PZ 0.27947 0.48951 0.11183 0.01421 0.00501 0.00609 1.10326 0.88537 0.23568 0.24324 0.17351 0.77061 0.51886 0.52892 0.42045 0.40033 0.21019 0.15894 0.38562 0.00379 0.00391 0.01042 0.02233 0.01847 1.10326 0.88537 0.23970 0.23922 0.17351 0.77061 0.52421 0.52357 0.42045 0.40033 0.18294 0.18619 0.38563 0.00379 0.00737 0.00695 0.01718 0.02362 0.27947 0.48951 0.11183 0.00932 0.00990 0.00609 1.10326 0.88537 0.24301 0.23592 0.17351 0.77061 0.52860 0.51918 0.42045 0.40033 0.16056 0.20858 0.38562 0.00379 0.01021 0.00411 0.02169 0.01911 0.27946 0.48951 0.11184 0.00530 0.01391 0.00609 1.10326 0.88537 0.23568 0.24324 0.17351 0.77061 0.51886 0.52892 0.42045 0.40032 0.21018 0.15894 0.38563 0.00379 0.00390 0.01042 0.02233 0.01847 0.27947 0.48951 0.11183 0.01421 0.00501 0.00609 1.10326 0.88537 0.23970 0.23922 0.17351 0.77061 0.52421 0.52357 0.42045 0.40033 0.18294 0.18620 0.38563 0.00379 0.00737 0.00695 0.01718 0.02362 0.27947 0.48951 0.11184 0.00932 0.00990 0.00609 1.10326 0.88537 0.24300 0.23592 0.17351 0.77061 0.52860 0.51918 0.42046 0.40032 0.16056 0.20856 0.38562 0.00379 0.01021 0.00411 0.02169 0.01911 0.27947 0.48951 0.11184 0.00530 0.01392 0.00609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 H C C H C H C H C H C H 0.093885 -0.093880 -0.093891 0.093885 -0.093894 0.093882 -0.093867 0.093886 -0.093902 0.093885 -0.093876 0.093885 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 5 7 9 11 C C C C C C 0.000006 -0.000005 -0.000012 0.000020 -0.000017 0.000008 0.00000 3.39782619e-06 -1.31929254e-05 -1.16448042e-05 7.41416296e+01 -2.83626145e-04 7.41406201e+01 2.54811836e-08 -9.57210285e-08 2.82187065e+01 -54.0886 -53.9476 -53.4092 -0.0002 0.0005 0.0007 405.5444 405.6577 624.0711 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 405.5444 405.6577 624.0711 624.1034 672.3051 721.3789 851.6234 851.6582 973.8944 973.9717 1009.7990 1025.5027 1026.8708 1063.9965 1064.0734 1174.5218 1197.9117 1197.9537 1351.5474 1379.3015 1516.9162 1516.9733 1649.4478 1649.4697 3179.1025 3188.7674 3188.8214 3204.6063 3204.6589 3215.3357 2.8442 2.8444 6.0263 6.0262 1.0848 3.5366 1.2476 1.2476 1.3813 1.3812 1.2613 6.0173 6.5424 1.6612 1.6610 1.0702 1.1272 1.1272 7.0837 1.2476 2.0739 2.0741 5.6015 5.6019 1.0838 1.0875 1.0875 1.0950 1.0950 1.0996 0.2756 0.2758 1.3828 1.3829 0.2889 1.0843 0.5331 0.5331 0.7719 0.7720 0.7578 3.7284 4.0646 1.1080 1.1081 0.8698 0.9530 0.9531 7.6239 1.3984 2.8116 2.8122 8.9791 8.9799 6.4534 6.5153 6.5155 6.6256 6.6258 6.6982 0.0000 0.0000 0.0000 0.0000 110.5901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.5047 5.5035 0.0000 0.0000 0.0000 0.0000 0.0000 8.6601 8.6611 0.0000 0.0000 0.0001 0.0001 0.0002 44.2310 44.2206 0.0000 -0.00 0.00 0.52 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6 7 8 9 10 11 12 1 6 6 1 6 1 6 1 6 1 6 1 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 78.04695 314.44730 314.45236 628.89967 0.99961 -0.0281 -0.0 0.0281 0.99961 0.0 0.0 -0.0 1.0 asymmetric 1 0.27545 0.27544 0.13772 5.73941 5.73932 2.86968 263835.1 583.49 583.65 897.90 897.95 967.30 1037.90 1225.30 1225.35 1401.22 1401.33 1452.88 1475.47 1477.44 1530.85 1530.96 1689.87 1723.53 1723.59 1944.58 1984.51 2182.50 2182.59 2373.19 2373.22 4574.02 4587.92 4588.00 4610.71 4610.79 4626.15 0.100489 0.104907 0.105852 0.073023 -232.226906 -232.222488 -232.221544 -232.254373 65.830 17.256 69.094 0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 25.634 64.053 11.295 4.481 1 0.771 1.458 0.942 2 0.771 1.458 0.942 0.258166e-33 -33.588101 -77.339460 0.430342e+13 12.633813 29.090430 0.106715e-45 -45.971776 -105.853926 1 0.437708e+00 -0.358816 -0.826204 2 0.437548e+00 -0.358974 -0.826568 0.177884e+01 0.250138 0.575964 1 0.116452e+01 0.066147 0.152310 2 0.116442e+01 0.066108 0.152220 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.892663e+05 4.950688 11.399380 c6h6 opt ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0000 0.0000 -31.8659 -31.8664 -39.5485 -0.0000 -0.0000 0.0000 2.5610 2.5606 -5.1216 -0.0000 -0.0000 0.0000 0.0003 -0.0002 -0.0000 -0.0003 -0.0002 -0.0001 -0.0000 0.0000 -0.0002 0.0001 -271.5584 -271.5589 -44.7840 -0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -90.5193 -62.4729 -62.4724 0.0000 0.0000 -0.0000 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