Gaussian 16 GINC-N1082 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 23 23 134 (5D, 7F) def2SVP 42 42 42 42 42 42 42 42 42 42 42 42 C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2428,-.1867,-1.1704;1.3651,.7323,-.6159;.3658,1.3545,.3987;-.6795,.2959,.0055;-.4794,-1.0888,.6794;.2419,-1.6132,-.5934;-.0072,-.0561,-2.2213;2.1901,.1806,-.1635;1.7816,1.4366,-1.3338;.0648,2.3601,.1054;.666,1.3753,1.4474;-1.71,.6164,-.1335;.1453,-1.047,1.5726;-1.3972,-1.6167,.9318;-.3913,-2.2894,-1.1674;1.2168,-2.0836,-.4575; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940559.1.pod_smp.q/Gau-29959.inp" -scrdir="/work/2940559.1.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 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 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 -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 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 4 6 7 3 8 9 4 10 11 5 12 6 13 14 15 16 1.5529 1.5704 1.5387 1.0881 1.5541 1.0907 1.0885 1.5388 1.0898 1.0911 1.553 1.0881 1.554 1.0907 1.0885 1.0898 1.091 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 4 4 6 1 1 1 3 3 8 2 2 2 4 4 10 1 1 1 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 6 7 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 3 5 12 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 88.5819 114.5312 116.0912 90.2151 123.4585 118.2507 90.3044 113.285 115.0856 114.7134 114.6829 108.1471 89.6894 111.7975 117.2759 112.2344 116.4612 108.4829 90.2156 88.5796 123.4431 114.5178 118.2535 116.1104 90.301 113.2653 115.113 114.6978 114.686 108.1533 89.6917 112.2153 116.4804 111.7862 117.2707 108.4931 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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 4 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 4 4 4 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 3 5 12 3 5 12 3 5 12 5 15 16 5 15 16 5 15 16 4 10 11 4 10 11 4 10 11 1 5 12 1 5 12 1 5 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -8.2269 108.9954 -125.8454 -97.8161 19.4062 144.5655 118.7832 -123.9945 1.1648 8.3089 -106.2112 133.0443 122.8425 8.3224 -112.4222 -112.419 133.0609 12.3164 80.2253 -166.277 -40.3871 -8.3141 105.1836 -128.9265 -137.2099 -23.7122 102.1777 8.3946 -105.5198 128.2985 -107.557 138.5285 12.3469 126.3674 12.453 -113.7287 -8.3005 80.2367 -137.1791 105.2118 -166.2511 -23.6668 -128.9119 -40.3748 102.2095 -8.2399 108.9589 -125.867 -97.8289 19.3699 144.544 118.7574 -124.0438 1.1303 8.4083 -105.4844 128.3345 -107.5158 138.5915 12.4104 126.4111 12.5184 -113.6628 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|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 140 A 134 A 220 140 244.0816377311 16 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 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00950 0.01983 0.02594 0.02601 0.03130 0.03517 0.04125 0.04255 0.04927 0.04934 0.04941 0.05045 0.05456 0.05658 0.05704 0.05757 0.06304 0.06519 0.07064 0.08046 0.08156 0.09674 0.10955 0.16498 0.19323 0.25058 0.25131 0.25189 0.26703 0.28093 0.28530 0.34692 0.34726 0.34735 0.34831 0.34846 0.34917 0.34983 0.35036 0.35045 0.37197 -1.19643938e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.91886 2.95331 2.91868 2.07698 2.93233 2.08094 2.07753 2.91868 2.07754 2.08095 2.91886 2.07698 2.93233 2.08094 2.07753 2.07754 2.08095 1.56710 2.01023 2.03923 1.56730 2.14628 2.03949 1.57443 2.00761 1.98243 2.02663 1.97849 1.88395 1.57435 1.97819 2.02693 1.98214 2.00793 1.88398 1.56730 1.56710 2.14628 2.01024 2.03948 2.03923 1.57443 2.00761 1.98243 2.02663 1.97849 1.88395 1.57435 1.98214 2.00792 1.97819 2.02693 1.88398 -0.00088 2.07917 -2.02085 -1.56608 0.51397 2.69713 2.22356 -1.97958 0.20358 0.00088 -2.00937 2.13758 2.01113 0.00088 -2.13535 -2.13535 2.13758 0.00135 1.56420 -2.69945 -0.51623 -0.00087 2.01867 -2.08130 -2.22553 -0.20599 1.97723 0.00089 -2.02218 2.06472 -2.06254 2.19758 0.00129 2.02440 0.00132 -2.19496 -0.00088 1.56419 -2.22553 2.01866 -2.69946 -0.20600 -2.08131 -0.51624 1.97722 -0.00087 2.07918 -2.02084 -1.56607 0.51398 2.69715 2.22356 -1.97957 0.20359 0.00088 -2.02219 2.06471 -2.06254 2.19756 0.00128 2.02439 0.00131 -2.19497 -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 -0.00004 0.00004 0.00004 -0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00004 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00006 0.00000 -0.00005 -0.00000 0.00006 -0.00007 0.00006 -0.00006 0.00001 0.00003 0.00007 -0.00007 0.00006 -0.00008 -0.00001 -0.00006 0.00003 0.00000 -0.00001 -0.00005 0.00007 -0.00001 0.00006 -0.00007 0.00006 -0.00006 0.00001 0.00003 0.00006 -0.00007 0.00006 -0.00006 -0.00001 0.00041 0.00049 0.00050 0.00045 0.00054 0.00054 0.00046 0.00054 0.00055 -0.00041 -0.00040 -0.00052 -0.00042 -0.00041 -0.00052 -0.00052 -0.00051 -0.00063 0.00042 0.00052 0.00049 0.00041 0.00050 0.00048 0.00046 0.00055 0.00053 -0.00041 -0.00051 -0.00050 -0.00050 -0.00060 -0.00059 -0.00051 -0.00061 -0.00060 0.00041 0.00042 0.00046 0.00051 0.00052 0.00056 0.00049 0.00050 0.00054 0.00041 0.00049 0.00049 0.00045 0.00053 0.00054 0.00046 0.00054 0.00054 -0.00041 -0.00050 -0.00050 -0.00049 -0.00058 -0.00058 -0.00050 -0.00059 -0.00059 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00004 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00005 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00006 -0.00005 -0.00001 -0.00006 -0.00001 0.00007 -0.00006 0.00006 -0.00004 -0.00002 0.00002 0.00009 -0.00007 0.00006 -0.00007 -0.00003 -0.00005 0.00004 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00007 -0.00006 0.00006 -0.00004 -0.00002 0.00002 0.00006 -0.00007 0.00009 -0.00007 -0.00003 0.00041 0.00049 0.00048 0.00045 0.00053 0.00052 0.00044 0.00053 0.00051 -0.00041 -0.00042 -0.00053 -0.00039 -0.00040 -0.00051 -0.00051 -0.00053 -0.00063 0.00042 0.00054 0.00050 0.00040 0.00052 0.00048 0.00047 0.00060 0.00056 -0.00041 -0.00052 -0.00050 -0.00051 -0.00061 -0.00059 -0.00050 -0.00060 -0.00059 0.00041 0.00043 0.00048 0.00054 0.00056 0.00061 0.00050 0.00052 0.00057 0.00040 0.00048 0.00046 0.00043 0.00052 0.00050 0.00044 0.00052 0.00050 -0.00040 -0.00051 -0.00049 -0.00049 -0.00059 -0.00058 -0.00049 -0.00059 -0.00057 2.91881 2.95332 2.91872 2.07698 2.93232 2.08095 2.07753 2.91872 2.07754 2.08095 2.91881 2.07698 2.93232 2.08095 2.07753 2.07754 2.08095 1.56715 2.01025 2.03930 1.56725 2.14626 2.03942 1.57442 2.00768 1.98237 2.02669 1.97845 1.88393 1.57437 1.97828 2.02686 1.98220 2.00785 1.88395 1.56725 1.56715 2.14626 2.01025 2.03942 2.03930 1.57442 2.00768 1.98237 2.02669 1.97845 1.88393 1.57437 1.98220 2.00785 1.97828 2.02686 1.88395 -0.00047 2.07967 -2.02038 -1.56563 0.51451 2.69765 2.22400 -1.97905 0.20409 0.00047 -2.00980 2.13705 2.01075 0.00048 -2.13586 -2.13586 2.13705 0.00071 1.56462 -2.69890 -0.51572 -0.00047 2.01919 -2.08082 -2.22506 -0.20539 1.97778 0.00048 -2.02270 2.06421 -2.06304 2.19697 0.00070 2.02390 0.00072 -2.19555 -0.00047 1.56463 -2.22505 2.01919 -2.69890 -0.20539 -2.08082 -0.51572 1.97779 -0.00047 2.07966 -2.02038 -1.56563 0.51450 2.69764 2.22400 -1.97905 0.20409 0.00048 -2.02270 2.06422 -2.06304 2.19697 0.00070 2.02390 0.00072 -2.19555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001595 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.551434e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 4 6 7 3 8 9 4 10 11 5 12 6 13 14 15 16 1.5446 1.5628 1.5445 1.0991 1.5517 1.1012 1.0994 1.5445 1.0994 1.1012 1.5446 1.0991 1.5517 1.1012 1.0994 1.0994 1.1012 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 4 4 6 1 1 1 3 3 8 2 2 2 4 4 10 1 1 1 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 6 7 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 3 5 12 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 89.7884 115.1778 116.8395 89.7997 122.9726 116.8539 90.2082 115.0274 113.5851 116.1173 113.3593 107.9423 90.2037 113.342 116.1344 113.568 115.0457 107.9441 89.7997 89.7884 122.9726 115.1781 116.8538 116.8395 90.2082 115.0275 113.5851 116.1174 113.3591 107.9423 90.2036 113.5682 115.0456 113.3421 116.1343 107.9441 -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|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 4 4 4 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 3 3 3 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 3 5 12 3 5 12 3 5 12 5 15 16 5 15 16 5 15 16 4 10 11 4 10 11 4 10 11 1 5 12 1 5 12 1 5 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -0.0504 119.1278 -115.7863 -89.7296 29.4485 154.5344 127.4004 -113.4215 11.6645 0.0506 -115.1287 122.4743 115.2295 0.0503 -122.3467 -122.3465 122.4742 0.0772 89.6221 -154.6669 -29.5777 -0.05 115.661 -119.2498 -127.5135 -11.8025 113.2868 0.051 -115.8627 118.2996 -118.1746 125.9118 0.074 115.9894 0.0758 -125.762 -0.0504 89.6216 -127.5137 115.6605 -154.6676 -11.8029 -119.2503 -29.5784 113.2863 -0.05 119.1282 -115.7858 -89.7292 29.4491 154.535 127.4007 -113.4211 11.6649 0.0506 -115.8631 118.299 -118.1751 125.9112 0.0733 115.989 0.0753 -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|-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 -0.0090855753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2428,-.1867,-1.1704;1.3651,.7323,-.6159;.3658,1.3545,.3987;-.6795,.2959,.0055;-.4794,-1.0888,.6794;.2419,-1.6132,-.5934;-.0072,-.0561,-2.2213;2.1901,.1806,-.1635;1.7816,1.4366,-1.3338;.0648,2.3601,.1054;.666,1.3753,1.4474;-1.71,.6164,-.1335;.1453,-1.047,1.5726;-1.3972,-1.6167,.9318;-.3913,-2.2894,-1.1674;1.2168,-2.0836,-.4575; 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6.1842118 3.9297494 3.0388853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2378,-.2041,-1.1617;1.3482,.778,-.7276;.4509,1.2893,.4306;-.6652,.31,.0056;-.6,-1.0861,.6632;.2955,-1.5968,-.4965;-.0705,-.1698,-2.2161;2.2984,.306,-.4326;1.5719,1.549,-1.4787;.1696,2.3473,.3292;.8408,1.1381,1.4493;-1.6653,.7366,-.1551;-.1504,-1.1071,1.6682;-1.5742,-1.5927,.7173;-.1763,-2.3895,-1.0946;1.3043,-1.9381,-.2163; 0.000000 1.544594 0.000000 2.193407 1.551724 0.000000 1.562827 2.193256 1.544501 0.000000 2.193255 3.033907 2.607893 1.544594 0.000000 1.544501 2.607888 3.035339 2.193408 1.551724 0.000000 1.099093 2.264229 3.066946 2.349489 3.067666 2.264313 0.000000 2.244439 1.101187 2.263818 2.995798 3.396949 2.763343 3.003120 0.000000 2.225594 1.099382 2.229189 2.956815 4.030938 3.534064 2.489059 1.779647 0.000000 2.955782 2.228980 1.099388 2.225307 3.534345 4.031509 3.587770 3.046061 2.423222 0.000000 2.997042 2.264023 1.101191 2.244579 2.764200 3.400445 3.997047 2.521530 3.045709 1.779675 0.000000 2.349489 3.067668 2.264312 1.099093 2.264228 3.066949 2.759162 3.996631 3.590418 2.489111 3.002685 0.000000 2.995800 3.396955 2.763355 2.244441 1.101187 2.263818 3.996632 3.522333 4.463654 3.718582 2.464000 3.003119 0.000000 2.956809 4.030936 3.534070 2.225594 1.099383 2.229187 3.590409 4.463647 4.958898 4.326087 3.718263 2.489058 1.779647 0.000000 2.225308 3.534339 4.031512 2.955789 2.228983 1.099387 2.489113 3.718568 4.326081 4.958156 4.466487 3.587780 3.046060 2.423223 0.000000 2.244577 2.764187 3.400437 2.997039 2.264022 1.101191 3.002687 2.463979 3.718248 4.466478 3.528719 3.997046 2.521528 3.045710 1.779675 0.000000 C6H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.0004,.7814,.5755;1.3032,.7764,-.253;1.3047,-.7753,-.2518;.0004,-.7814,.5755;-1.3032,-.7764,-.253;-1.3047,.7753,-.2518;-.0001,1.3796,1.4975;1.2301,1.2603,-1.2394;2.1622,1.2135,.2759;2.1639,-1.2097,.279;1.2338,-1.2612,-1.2374;.0001,-1.3796,1.4975;-1.2302,-1.2603,-1.2394;-2.1622,-1.2135,.2759;-2.1639,1.2097,.279;-1.2338,1.2612,-1.2374; 6.1842118 3.9297494 3.0388853 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 1.45165826e-05 4.64836952e-05 4.13476340e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000607169 0.000056511 0.010849655 -0.009681086 -0.000629665 0.002110816 0.000794992 -0.006821416 -0.006051224 0.010136821 -0.003796071 -0.000915443 0.002140222 0.003288486 -0.009120064 -0.003261138 0.007662819 0.003807971 -0.002135325 0.000917148 -0.007048890 0.005417048 -0.003159976 0.002876845 0.002715421 0.004471816 -0.004739433 -0.002025102 0.006213902 -0.001573747 0.001904325 0.000143009 0.006614328 -0.006931126 0.002264697 -0.001346431 0.003832279 -0.000112038 0.005733260 -0.005998435 -0.003289531 0.001693292 -0.003682270 -0.004223477 -0.003735438 0.006166204 -0.002986213 0.000844504 0.010849655 0.004767967 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -234.367612042672 -234.367616095562 -0.000004052891 -234.367616330937 -0.000000235375 -234.367616336582 -0.000000005645 -234.367616337086 -0.000000000503 -234.367616337114 -0.000000000029 -234.367616337115 -0.000000000001 -234.367616337 7 2.314399073522e+02 -1.027881385376e+03 3.186593370387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147441620 LenY= 2147421579 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT1012S Tue Apr 23 17:09:14 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.213877 0.038144 0.065742 -0.213881 0.038103 0.065830 0.019690 0.015596 0.029141 0.027591 0.017947 0.019696 0.015587 0.029167 0.027583 0.017940 -0.00000 -10.29040 -10.29038 -10.28830 -10.28829 -10.28824 -10.28824 -0.96689 -0.84028 -0.76457 -0.70561 -0.67880 -0.59095 -0.58311 -0.54352 -0.53184 -0.49363 -0.46431 -0.42636 -0.42631 -0.40779 -0.37745 -0.35888 -0.34965 0.13176 0.14859 0.16796 0.17335 0.19620 0.19984 0.21117 0.22238 0.22331 0.25239 0.27413 0.28670 0.29766 0.30532 0.34461 0.43547 0.44242 0.44866 0.50686 0.52678 0.56313 0.57628 0.58664 0.59522 0.62667 0.66477 0.67372 0.68761 0.70729 0.71247 0.71684 0.73109 0.74225 0.75855 0.77257 0.77700 0.78361 0.78511 0.79604 0.81942 0.82210 0.83025 0.84077 0.93177 0.93571 0.95135 1.03189 1.21555 1.23796 1.24486 1.26368 1.32671 1.39408 1.40256 1.42421 1.55732 1.58827 1.66081 1.67928 1.74128 1.76464 1.78067 1.80335 1.82705 1.83002 1.86780 1.87406 1.87932 1.88624 1.89865 1.91436 1.92526 1.93387 1.98941 1.99463 2.01755 2.03688 2.07276 2.08184 2.12240 2.17606 2.18150 2.18477 2.22898 2.24343 2.32785 2.33426 2.38978 2.39188 2.40210 2.41591 2.48120 2.56397 2.57392 2.58265 2.67951 2.70220 2.82075 2.83766 2.84822 2.89446 2.90580 2.90741 2.97101 2.98990 3.02798 3.03609 3.05251 3.06199 3.17726 3.35747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.216625 0.047409 0.047585 -0.216623 0.047410 0.047584 0.022766 0.018529 0.030902 0.030891 0.018542 0.022767 0.018529 0.030902 0.030891 0.018542 -0.00000 1.01595635e-07 4.04238675e-07 4.74936593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.1207 0.1207 -38.2505 -39.0801 -37.7002 0.0019 0.0000 -0.0000 0.0931 -0.7365 0.6434 0.0019 0.0000 -0.0000 -0.0000 0.0000 -0.6227 0.0000 -0.0000 3.0574 0.0000 0.0000 0.6240 0.0039 -360.9297 -232.3951 -115.4462 0.0181 -0.0000 0.0125 -0.0000 0.0000 0.0000 -98.0400 -80.8771 -53.8324 0.0000 -0.0000 -0.0084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -234.3676163 5.728E-9 3.568E-6 0.0697258,0.0273862,-0.097112,0.0451581,0.4570838,-0.2196331 C01 [X(C6H10)] -0.0336958 0.0118677 -0.0312953 0.000003600 0.000005959 0.000009099 -0.000007004 -0.000000504 -0.000002218 -0.000002102 0.000001047 -0.000005709 0.000006329 -0.000009548 -0.000000480 -0.000001677 0.000003809 -0.000005889 -0.000006013 0.000001726 -0.000001611 -0.000001432 -0.000000604 0.000002272 0.000001230 0.000002095 -0.000002300 0.000004274 -0.000003297 0.000000434 -0.000000327 -0.000001123 0.000004767 -0.000000087 0.000002348 -0.000001719 0.000002334 0.000000250 -0.000001473 -0.000002818 -0.000001533 0.000000941 0.000001614 0.000001457 0.000005084 0.000004689 -0.000000629 -0.000000457 -0.000002611 -0.000001455 -0.000000742 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2378,-.2041,-1.1617;1.3482,.778,-.7276;.4509,1.2893,.4306;-.6652,.31,.0056;-.6,-1.0861,.6632;.2955,-1.5968,-.4965;-.0705,-.1698,-2.2161;2.2983,.306,-.4326;1.5719,1.549,-1.4787;.1696,2.3473,.3292;.8408,1.1381,1.4493;-1.6653,.7366,-.1551;-.1504,-1.1071,1.6682;-1.5742,-1.5927,.7173;-.1763,-2.3895,-1.0946;1.3043,-1.9381,-.2163; Gaussian 16 GINC-N1082 HUILINGS Title Card Required ES64L-G16RevA.03 42 C1[X(C6H10)] 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 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2378,-.2041,-1.1617;1.3482,.778,-.7276;.4509,1.2893,.4306;-.6652,.31,.0056;-.6,-1.0861,.6632;.2955,-1.5968,-.4965;-.0705,-.1698,-2.2161;2.2984,.306,-.4326;1.5719,1.549,-1.4787;.1696,2.3473,.3292;.8408,1.1381,1.4493;-1.6653,.7366,-.1551;-.1504,-1.1071,1.6682;-1.5742,-1.5927,.7173;-.1763,-2.3895,-1.0946;1.3043,-1.9381,-.2163; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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/2940559.1.pod_smp.q/Gau-29960.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 2 4 6 7 3 8 9 4 10 11 5 12 6 13 14 15 16 1.5446 1.5628 1.5445 1.0991 1.5517 1.1012 1.0994 1.5445 1.0994 1.1012 1.5446 1.0991 1.5517 1.1012 1.0994 1.0994 1.1012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 4 4 6 1 1 1 3 3 8 2 2 2 4 4 10 1 1 1 3 3 5 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 6 7 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 3 5 12 5 12 12 6 13 14 13 14 14 5 15 16 15 16 16 89.7884 115.1778 116.8395 89.7997 122.9726 116.8539 90.2082 115.0274 113.5851 116.1173 113.3593 107.9423 90.2037 113.342 116.1344 113.568 115.0457 107.9441 89.7997 89.7884 122.9726 115.1781 116.8538 116.8395 90.2082 115.0275 113.5851 116.1174 113.3591 107.9423 90.2036 113.5682 115.0456 113.3421 116.1343 107.9441 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 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 4 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 4 4 4 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 1 1 1 3 3 3 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 8 9 3 8 9 3 8 9 3 5 12 3 5 12 3 5 12 5 15 16 5 15 16 5 15 16 4 10 11 4 10 11 4 10 11 1 5 12 1 5 12 1 5 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -0.0504 119.1278 -115.7863 -89.7296 29.4485 154.5344 127.4004 -113.4215 11.6645 0.0506 -115.1287 122.4743 115.2295 0.0503 -122.3467 -122.3465 122.4742 0.0772 89.6221 -154.6669 -29.5777 -0.05 115.661 -119.2498 -127.5135 -11.8025 113.2868 0.051 -115.8627 118.2996 -118.1746 125.9118 0.074 115.9894 0.0758 -125.762 -0.0504 89.6216 -127.5137 115.6605 -154.6676 -11.8029 -119.2503 -29.5784 113.2863 -0.05 119.1282 -115.7858 -89.7292 29.4491 154.535 127.4007 -113.4211 11.6649 0.0506 -115.8631 118.299 -118.1751 125.9112 0.0733 115.989 0.0753 -125.7626 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|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. 0.00003 0.00471 0.01275 0.01594 0.01889 0.02447 0.03056 0.03799 0.03938 0.04030 0.04243 0.04365 0.04395 0.04407 0.04725 0.05045 0.05094 0.05114 0.06346 0.06768 0.07212 0.07493 0.09489 0.10022 0.10941 0.17174 0.21854 0.22325 0.23070 0.27456 0.27682 0.29133 0.33762 0.33870 0.33919 0.34108 0.34298 0.34307 0.34324 0.34378 0.34452 0.34617 Angle between quadratic step and forces= 87.26 degrees. 1 2 0.00121740 0.00000084 0.00000071 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.91886 2.95331 2.91868 2.07698 2.93233 2.08094 2.07753 2.91868 2.07754 2.08095 2.91886 2.07698 2.93233 2.08094 2.07753 2.07754 2.08095 1.56710 2.01023 2.03923 1.56730 2.14628 2.03949 1.57443 2.00761 1.98243 2.02663 1.97849 1.88395 1.57435 1.97819 2.02693 1.98214 2.00793 1.88398 1.56730 1.56710 2.14628 2.01024 2.03948 2.03923 1.57443 2.00761 1.98243 2.02663 1.97849 1.88395 1.57435 1.98214 2.00792 1.97819 2.02693 1.88398 -0.00088 2.07917 -2.02085 -1.56608 0.51397 2.69713 2.22356 -1.97958 0.20358 0.00088 -2.00937 2.13758 2.01113 0.00088 -2.13535 -2.13535 2.13758 0.00135 1.56420 -2.69945 -0.51623 -0.00087 2.01867 -2.08130 -2.22553 -0.20599 1.97723 0.00089 -2.02218 2.06472 -2.06254 2.19758 0.00129 2.02440 0.00132 -2.19496 -0.00088 1.56419 -2.22553 2.01866 -2.69946 -0.20600 -2.08131 -0.51624 1.97722 -0.00087 2.07918 -2.02084 -1.56607 0.51398 2.69715 2.22356 -1.97957 0.20359 0.00088 -2.02219 2.06471 -2.06254 2.19756 0.00128 2.02439 0.00131 -2.19497 -0.00000 -0.00001 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00001 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00005 0.00014 -0.00012 -0.00004 -0.00017 -0.00005 0.00022 -0.00018 0.00018 -0.00015 -0.00002 0.00004 0.00025 -0.00020 0.00021 -0.00020 -0.00007 -0.00011 0.00013 -0.00004 0.00005 -0.00017 0.00014 -0.00006 0.00022 -0.00018 0.00018 -0.00015 -0.00002 0.00004 0.00021 -0.00020 0.00025 -0.00020 -0.00007 0.00115 0.00139 0.00139 0.00122 0.00145 0.00145 0.00124 0.00148 0.00148 -0.00116 -0.00121 -0.00147 -0.00111 -0.00115 -0.00142 -0.00142 -0.00147 -0.00174 0.00124 0.00158 0.00149 0.00115 0.00149 0.00141 0.00133 0.00168 0.00159 -0.00117 -0.00147 -0.00143 -0.00144 -0.00175 -0.00170 -0.00143 -0.00173 -0.00169 0.00115 0.00125 0.00134 0.00150 0.00159 0.00168 0.00142 0.00151 0.00160 0.00115 0.00138 0.00138 0.00121 0.00144 0.00144 0.00124 0.00147 0.00147 -0.00116 -0.00147 -0.00142 -0.00143 -0.00173 -0.00169 -0.00142 -0.00172 -0.00168 -0.00012 -0.00004 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00001 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00005 0.00014 -0.00012 -0.00004 -0.00017 -0.00005 0.00022 -0.00018 0.00018 -0.00015 -0.00002 0.00004 0.00025 -0.00020 0.00021 -0.00020 -0.00007 -0.00011 0.00013 -0.00004 0.00005 -0.00017 0.00014 -0.00006 0.00022 -0.00018 0.00018 -0.00015 -0.00002 0.00004 0.00021 -0.00020 0.00025 -0.00020 -0.00007 0.00115 0.00139 0.00139 0.00122 0.00145 0.00145 0.00124 0.00148 0.00148 -0.00116 -0.00121 -0.00147 -0.00111 -0.00115 -0.00142 -0.00142 -0.00147 -0.00174 0.00124 0.00158 0.00149 0.00115 0.00149 0.00141 0.00133 0.00168 0.00159 -0.00117 -0.00147 -0.00143 -0.00144 -0.00175 -0.00170 -0.00143 -0.00173 -0.00169 0.00115 0.00125 0.00134 0.00150 0.00159 0.00168 0.00142 0.00151 0.00160 0.00115 0.00138 0.00138 0.00121 0.00144 0.00144 0.00124 0.00147 0.00147 -0.00116 -0.00147 -0.00142 -0.00143 -0.00173 -0.00169 -0.00142 -0.00172 -0.00168 2.91874 2.95327 2.91878 2.07698 2.93233 2.08094 2.07753 2.91878 2.07753 2.08094 2.91874 2.07698 2.93233 2.08094 2.07753 2.07753 2.08094 1.56723 2.01028 2.03938 1.56719 2.14624 2.03932 1.57437 2.00783 1.98225 2.02681 1.97834 1.88393 1.57439 1.97844 2.02673 1.98235 2.00772 1.88391 1.56719 1.56723 2.14624 2.01028 2.03932 2.03938 1.57437 2.00783 1.98225 2.02681 1.97834 1.88393 1.57439 1.98235 2.00772 1.97844 2.02673 1.88391 0.00028 2.08056 -2.01946 -1.56486 0.51543 2.69859 2.22480 -1.97810 0.20506 -0.00028 -2.01058 2.13611 2.01003 -0.00028 -2.13677 -2.13677 2.13611 -0.00039 1.56544 -2.69787 -0.51473 0.00028 2.02016 -2.07989 -2.22420 -0.20432 1.97882 -0.00028 -2.02366 2.06328 -2.06397 2.19583 -0.00041 2.02297 -0.00041 -2.19665 0.00028 1.56544 -2.22420 2.02016 -2.69787 -0.20432 -2.07989 -0.51473 1.97882 0.00028 2.08056 -2.01946 -1.56486 0.51543 2.69859 2.22480 -1.97810 0.20506 -0.00028 -2.02366 2.06328 -2.06397 2.19583 -0.00041 2.02297 -0.00041 -2.19665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.004560 0.001217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.232970e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 134 A 134 220 140 23 23 243.4235559571 16 16 16 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 -0.0090313089 0.000000 1.544594 0.000000 2.193407 1.551724 0.000000 1.562827 2.193256 1.544501 0.000000 2.193255 3.033907 2.607893 1.544594 0.000000 1.544501 2.607888 3.035339 2.193408 1.551724 0.000000 1.099093 2.264229 3.066946 2.349489 3.067666 2.264313 0.000000 2.244439 1.101187 2.263818 2.995798 3.396949 2.763343 3.003120 0.000000 2.225594 1.099382 2.229189 2.956815 4.030938 3.534064 2.489059 1.779647 0.000000 2.955782 2.228980 1.099388 2.225307 3.534345 4.031509 3.587770 3.046061 2.423222 0.000000 2.997042 2.264023 1.101191 2.244579 2.764200 3.400445 3.997047 2.521530 3.045709 1.779675 0.000000 2.349489 3.067668 2.264312 1.099093 2.264228 3.066949 2.759162 3.996631 3.590418 2.489111 3.002685 0.000000 2.995800 3.396955 2.763355 2.244441 1.101187 2.263818 3.996632 3.522333 4.463654 3.718582 2.464000 3.003119 0.000000 2.956809 4.030936 3.534070 2.225594 1.099383 2.229187 3.590409 4.463647 4.958898 4.326087 3.718263 2.489058 1.779647 0.000000 2.225308 3.534339 4.031512 2.955789 2.228983 1.099387 2.489113 3.718568 4.326081 4.958156 4.466487 3.587780 3.046060 2.423223 0.000000 2.244577 2.764187 3.400437 2.997039 2.264022 1.101191 3.002687 2.463979 3.718248 4.466478 3.528719 3.997046 2.521528 3.045710 1.779675 0.000000 C6H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.0004,.7814,.5755;1.3032,.7764,-.253;1.3047,-.7753,-.2518;.0004,-.7814,.5755;-1.3032,-.7764,-.253;-1.3047,.7753,-.2518;-.0001,1.3796,1.4975;1.2301,1.2603,-1.2394;2.1622,1.2135,.2759;2.1639,-1.2097,.279;1.2338,-1.2612,-1.2374;.0001,-1.3796,1.4975;-1.2302,-1.2603,-1.2394;-2.1622,-1.2135,.2759;-2.1639,1.2097,.279;-1.2338,1.2612,-1.2374; 6.1842118 3.9297494 3.0388853 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -234.367616337120 -234.367616337 1 2.314399075743e+02 -1.027881379742e+03 3.186593311827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147441620 LenY= 2147421579 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4727 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=89547073. 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= 9045 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.01D-15 1.96D-09 XBig12= 2.12D+01 1.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.01D-15 1.96D-09 XBig12= 1.18D+00 2.62D-01. 48 vectors produced by pass 2 Test12= 5.01D-15 1.96D-09 XBig12= 2.71D-02 5.16D-02. 48 vectors produced by pass 3 Test12= 5.01D-15 1.96D-09 XBig12= 7.98D-05 2.00D-03. 48 vectors produced by pass 4 Test12= 5.01D-15 1.96D-09 XBig12= 6.11D-07 1.87D-04. 48 vectors produced by pass 5 Test12= 5.01D-15 1.96D-09 XBig12= 2.47D-09 1.16D-05. 25 vectors produced by pass 6 Test12= 5.01D-15 1.96D-09 XBig12= 1.01D-11 6.11D-07. 4 vectors produced by pass 7 Test12= 5.01D-15 1.96D-09 XBig12= 3.92D-14 3.77D-08. 2 vectors produced by pass 8 Test12= 5.01D-15 1.96D-09 XBig12= 1.33D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 319 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.471 -0.001 59.013 0.000 -0.000 54.790 62.854 -0.000 61.938 0.000 -0.000 61.787 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT557.500S Tue Apr 23 17:10:25 2024 -10.29040 -10.29038 -10.28830 -10.28829 -10.28824 -10.28824 -0.96689 -0.84028 -0.76457 -0.70561 -0.67880 -0.59095 -0.58311 -0.54352 -0.53184 -0.49363 -0.46431 -0.42636 -0.42631 -0.40779 -0.37745 -0.35888 -0.34965 0.13176 0.14859 0.16796 0.17335 0.19620 0.19984 0.21117 0.22238 0.22331 0.25239 0.27413 0.28670 0.29766 0.30532 0.34461 0.43547 0.44242 0.44866 0.50686 0.52678 0.56313 0.57628 0.58664 0.59522 0.62667 0.66477 0.67372 0.68761 0.70729 0.71247 0.71684 0.73109 0.74225 0.75855 0.77257 0.77700 0.78361 0.78511 0.79604 0.81942 0.82210 0.83025 0.84077 0.93177 0.93571 0.95135 1.03189 1.21555 1.23796 1.24486 1.26368 1.32671 1.39408 1.40256 1.42421 1.55732 1.58827 1.66081 1.67928 1.74128 1.76464 1.78067 1.80335 1.82705 1.83002 1.86780 1.87406 1.87932 1.88624 1.89865 1.91436 1.92526 1.93387 1.98941 1.99463 2.01755 2.03688 2.07276 2.08184 2.12240 2.17606 2.18150 2.18477 2.22898 2.24343 2.32785 2.33426 2.38978 2.39188 2.40210 2.41591 2.48120 2.56397 2.57392 2.58265 2.67951 2.70220 2.82075 2.83766 2.84822 2.89446 2.90580 2.90741 2.97101 2.98990 3.02798 3.03609 3.05251 3.06199 3.17726 3.35747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.216625 0.047409 0.047585 -0.216623 0.047410 0.047584 0.022766 0.018529 0.030902 0.030891 0.018542 0.022767 0.018529 0.030902 0.030891 0.018542 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.193858 0.096839 0.097018 -0.193856 0.096840 0.097017 0.00000 1.01384442e-07 4.02508276e-07 4.74937940e-02 6.34708146e+01 -9.07333926e-04 5.90128478e+01 6.50653274e-07 -9.40414591e-06 5.47904944e+01 -31.7196 -31.5354 -11.8470 -0.0010 -0.0009 -0.0005 21.9398 328.7410 382.2093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3513 328.7363 382.2093 630.0434 737.5042 754.0548 766.8322 852.6864 882.4229 899.0817 926.7750 959.0212 1001.3028 1028.9383 1045.5456 1081.8723 1117.9481 1170.5334 1206.6150 1211.2129 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