Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 1-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 31 31 153 (6D, 7F) 6-31G(d) 27 27 CS[SG(C3H3),X(C6H6)] CS[SG(C3H3),X(C6H6)] RwB97X 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq wB97X/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.31,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Wentao/benchmark(3)/benchmark/Try/redo631/wB97X/A_SVP.log # opt=(maxcyc=15,gdiis) freq wB97X/6-31G(d) 1/6=15,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-57/1,2,3 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 1/6=15,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-57/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=15,18=20,19=11,26=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 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4564 1.6494 1.0829 1.4595 1.6494 1.0829 1.4595 1.0782 1.3525 1.0838 1.473 1.0846 1.5341 1.5341 1.0807 1.3266 1.0821 1.0807 1.3266 1.0821 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 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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 115.9932 121.9162 108.9563 114.4418 118.0493 115.9932 121.9162 108.9563 114.4418 118.0493 116.7825 113.0549 116.7825 113.0549 123.9769 120.8963 119.3167 119.787 112.6913 110.1694 110.1694 112.2372 112.2372 98.4877 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 117.4353 118.6298 123.8801 120.9656 117.2427 121.7552 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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -156.9277 156.9277 0.0 -5.9511 147.5805 -140.5589 12.9727 43.6536 -134.19 -29.5937 152.5627 -159.8703 22.2861 5.9511 -147.5805 140.5589 -12.9727 -43.6536 134.19 29.5937 -152.5627 159.8703 -22.2861 -151.3269 28.6731 151.3269 -28.6731 0.0 180.0 180.0 -53.802 53.802 0.0 126.198 -126.198 -146.46 36.1269 -20.0067 162.5802 98.313 -79.1001 146.46 -36.1269 20.0067 -162.5802 -98.313 79.1001 4.2279 -178.0268 -173.0064 4.7389 -4.2279 178.0268 173.0064 -4.7389 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 90 63 A' A" 90 63 A' A" 288 153 429.9419870981 12 2.25e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01263 0.01293 0.01579 0.01597 0.01809 0.02008 0.02143 0.02171 0.02584 0.02655 0.02835 0.03644 0.05284 0.05476 0.06369 0.09025 0.09214 0.09905 0.10203 0.11810 0.14337 0.15957 0.15961 0.15990 0.15999 0.16142 0.17908 0.18066 0.21384 0.21584 0.27398 0.27648 0.30775 0.32223 0.34238 0.35185 0.35474 0.35559 0.35642 0.35705 0.35746 0.35842 0.35909 0.36133 0.36838 0.47025 0.53933 0.63254 1 2 0.00045425 0.00000016 0.00000025 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.76052 3.08610 2.05520 2.77989 3.08610 2.05520 2.77989 2.04695 2.57660 2.05613 2.79684 2.05919 2.90325 2.90325 2.05038 2.51627 2.05183 2.05038 2.51627 2.05183 2.02598 2.12873 1.90414 2.00504 2.05628 2.02598 2.12873 1.90414 2.00504 2.05628 2.04470 1.97490 2.04470 1.97490 2.15095 2.10944 2.07963 2.09411 1.96147 1.91471 1.91471 1.95938 1.95938 1.74230 2.05050 2.07117 2.16023 2.10755 2.04607 2.12902 2.05050 2.07117 2.16023 2.10755 2.04607 2.12902 0.00000 -2.73347 2.73347 -0.00000 -0.09501 2.57170 -2.44813 0.21858 0.77387 -2.33299 -0.50091 2.67541 -2.78256 0.39376 0.09501 -2.57170 2.44813 -0.21858 -0.77387 2.33299 0.50091 -2.67541 2.78256 -0.39376 -2.63359 0.50800 2.63359 -0.50800 -0.00000 3.14159 3.14159 -0.94870 0.94870 -0.00000 2.19289 -2.19289 -2.54696 0.64694 -0.35287 2.84102 1.72590 -1.36339 2.54696 -0.64694 0.35287 -2.84102 -1.72590 1.36339 0.04962 -3.12838 -3.03615 0.06903 -0.04962 3.12838 3.03615 -0.06903 0.00000 0.00007 -0.00004 -0.00009 0.00007 -0.00004 -0.00009 -0.00002 0.00001 0.00001 -0.00020 -0.00006 0.00014 0.00014 -0.00003 -0.00008 0.00002 -0.00003 -0.00008 0.00002 0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00008 0.00000 0.00008 0.00000 -0.00009 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00002 -0.00004 0.00006 0.00006 -0.00005 -0.00001 -0.00002 -0.00004 0.00006 0.00006 -0.00005 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00003 -0.00001 0.00004 -0.00000 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00024 -0.00006 -0.00017 0.00024 -0.00006 -0.00017 -0.00007 -0.00018 -0.00005 -0.00011 -0.00006 -0.00003 -0.00003 -0.00006 -0.00012 -0.00005 -0.00006 -0.00012 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00001 0.00009 0.00003 -0.00006 0.00003 -0.00005 0.00009 0.00009 -0.00000 -0.00000 -0.00012 0.00002 0.00002 -0.00005 -0.00005 0.00006 -0.00001 0.00002 0.00002 -0.00005 -0.00005 0.00006 -0.00001 -0.00000 0.00006 -0.00006 -0.00000 -0.00006 0.00004 -0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00004 0.00007 -0.00003 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00005 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00012 0.00003 -0.00011 0.00003 -0.00019 -0.00004 0.00012 -0.00003 0.00011 -0.00003 0.00019 0.00004 0.00002 0.00007 0.00017 0.00021 -0.00002 -0.00007 -0.00017 -0.00021 0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 0.00001 0.00021 0.00007 -0.00045 -0.00008 0.00056 0.00056 -0.00003 0.00001 0.00010 -0.00003 0.00001 0.00010 0.00005 -0.00024 0.00063 0.00001 -0.00010 0.00005 -0.00024 0.00063 0.00001 -0.00010 0.00073 0.00000 0.00073 0.00000 -0.00085 -0.00011 0.00024 -0.00013 0.00014 -0.00002 -0.00002 0.00012 0.00012 -0.00039 -0.00022 -0.00012 0.00033 0.00025 -0.00030 0.00004 -0.00022 -0.00012 0.00033 0.00025 -0.00030 0.00004 -0.00000 0.00082 -0.00082 -0.00000 0.00068 0.00019 0.00020 -0.00030 0.00049 0.00083 0.00057 0.00091 -0.00031 0.00003 -0.00068 -0.00019 -0.00020 0.00030 -0.00049 -0.00083 -0.00057 -0.00091 0.00031 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00024 -0.00024 0.00000 0.00024 -0.00024 -0.00042 -0.00007 -0.00017 0.00018 -0.00020 0.00014 0.00042 0.00007 0.00017 -0.00018 0.00020 -0.00014 -0.00034 -0.00070 0.00005 -0.00031 0.00034 0.00070 -0.00005 0.00031 -0.00001 0.00021 -0.00010 -0.00023 0.00021 -0.00010 -0.00023 -0.00006 0.00003 0.00002 -0.00056 -0.00014 0.00054 0.00054 -0.00009 -0.00011 0.00005 -0.00009 -0.00011 0.00005 0.00003 -0.00025 0.00062 0.00002 -0.00009 0.00003 -0.00025 0.00062 0.00002 -0.00009 0.00066 0.00001 0.00066 0.00001 -0.00076 -0.00007 0.00017 -0.00010 0.00009 0.00007 0.00007 0.00012 0.00012 -0.00052 -0.00021 -0.00010 0.00028 0.00021 -0.00024 0.00002 -0.00021 -0.00010 0.00028 0.00021 -0.00024 0.00002 0.00000 0.00087 -0.00087 0.00000 0.00062 0.00023 0.00013 -0.00027 0.00054 0.00085 0.00056 0.00087 -0.00032 -0.00002 -0.00062 -0.00023 -0.00013 0.00027 -0.00054 -0.00085 -0.00056 -0.00087 0.00032 0.00002 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00027 -0.00027 0.00000 0.00027 -0.00027 -0.00053 -0.00005 -0.00028 0.00021 -0.00039 0.00010 0.00053 0.00005 0.00028 -0.00021 0.00039 -0.00010 -0.00031 -0.00063 0.00022 -0.00010 0.00031 0.00063 -0.00022 0.00010 2.76051 3.08632 2.05511 2.77967 3.08632 2.05511 2.77967 2.04689 2.57663 2.05615 2.79628 2.05904 2.90379 2.90379 2.05029 2.51616 2.05188 2.05029 2.51616 2.05188 2.02601 2.12848 1.90476 2.00505 2.05619 2.02601 2.12848 1.90476 2.00505 2.05619 2.04537 1.97491 2.04537 1.97491 2.15020 2.10937 2.07981 2.09401 1.96156 1.91478 1.91478 1.95950 1.95950 1.74179 2.05030 2.07107 2.16052 2.10776 2.04583 2.12904 2.05030 2.07107 2.16052 2.10776 2.04583 2.12904 0.00000 -2.73260 2.73260 0.00000 -0.09439 2.57193 -2.44801 0.21832 0.77441 -2.33215 -0.50034 2.67628 -2.78288 0.39374 0.09439 -2.57193 2.44801 -0.21832 -0.77441 2.33215 0.50034 -2.67628 2.78288 -0.39374 -2.63363 0.50796 2.63363 -0.50796 0.00000 3.14159 3.14159 -0.94843 0.94843 0.00000 2.19316 -2.19316 -2.54749 0.64689 -0.35315 2.84123 1.72551 -1.36330 2.54749 -0.64689 0.35315 -2.84123 -1.72551 1.36330 0.04930 -3.12902 -3.03593 0.06893 -0.04930 3.12902 3.03593 -0.06893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000044 0.001755 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.641849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4608 1.6331 1.0876 1.4711 1.6331 1.0876 1.4711 1.0832 1.3635 1.0881 1.48 1.0897 1.5363 1.5363 1.085 1.3316 1.0858 1.085 1.3316 1.0858 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 116.0801 121.9671 109.099 114.8803 117.8164 116.0801 121.9671 109.099 114.8803 117.8164 117.1528 113.1536 117.1528 113.1536 123.2406 120.862 119.1542 119.9838 112.3837 109.7051 109.7051 112.2642 112.2642 99.8267 117.4851 118.6692 123.7723 120.7537 117.2313 121.9838 117.4851 118.6692 123.7723 120.7537 117.2313 121.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 0.0 -156.6165 156.6165 0.0 -5.4439 147.3477 -140.2676 12.5239 44.3396 -133.6707 -28.6999 153.2898 -159.4291 22.5606 5.4439 -147.3477 140.2676 -12.5239 -44.3396 133.6707 28.6999 -153.2898 159.4291 -22.5606 -150.8937 29.1063 150.8937 -29.1063 0.0 180.0 180.0 -54.3566 54.3566 0.0 125.6434 -125.6434 -145.9299 37.0668 -20.2182 162.7785 98.8865 -78.1168 145.9299 -37.0668 20.2182 -162.7785 -98.8865 78.1168 2.8428 -179.243 -173.9588 3.9553 -2.8428 179.243 173.9588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 0.000000 1.456356 0.000000 1.649366 1.649366 0.000000 1.082932 2.162434 2.248021 0.000000 2.162434 1.082932 2.248021 2.405578 0.000000 2.342132 2.342132 1.078199 2.489893 2.489893 0.000000 2.509370 2.509370 1.352520 3.339866 3.339866 2.149831 0.000000 3.488956 3.488956 2.123554 4.189874 4.189874 2.511876 1.083843 0.000000 2.815850 2.815850 2.439247 3.852699 3.852699 3.450829 1.472981 2.220490 0.000000 3.870057 3.870057 3.357563 4.881946 4.881946 4.278563 2.139779 2.430555 1.084610 0.000000 2.425405 3.044220 2.925106 3.358352 4.107223 3.937306 2.466013 3.318373 1.534055 2.188389 0.000000 3.432611 4.065689 3.991414 4.295207 5.127359 4.991442 3.390194 4.101862 2.246992 2.466534 1.080711 0.000000 1.459519 2.549247 2.615859 2.188469 3.464842 3.488565 2.799326 3.757311 2.462414 3.354373 1.326621 2.127511 0.000000 2.178744 3.396477 3.563656 2.491799 4.174110 4.310975 3.839858 4.746093 3.472577 4.269447 2.107546 2.499785 1.082062 0.000000 3.044220 2.425405 2.925106 4.107223 3.358352 3.937306 2.466013 3.318373 1.534055 2.188389 2.324078 2.956906 2.954860 3.908447 0.000000 4.065689 3.432611 3.991414 5.127359 4.295207 4.991442 3.390194 4.101862 2.246992 2.466534 2.956906 3.259510 3.781995 4.630751 1.080711 0.000000 2.549247 1.459519 2.615859 3.464842 2.188469 3.488565 2.799326 3.757311 2.462414 3.354373 2.954860 3.781995 2.999586 3.892826 1.326621 2.127511 0.000000 3.396477 2.178744 3.563656 4.174110 2.491799 4.310975 3.839858 4.746093 3.472577 4.269447 3.908447 4.630751 3.892826 4.661722 2.107546 2.499785 1.082062 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0162,-1.304,.7282;-.0162,-1.304,-.7282;-1.3677,-.701,0;-.2626,-2.2456,1.2028;-.2626,-2.2456,-1.2028;-2.242,-1.3319,0;-1.411,.6508,0;-2.3584,1.1772,0;-.1505,1.4128,0;-.3101,2.4856,0;.7421,.9586,1.162;1.3686,1.7047,1.6298;.7421,-.3243,1.4998;1.328,-.6944,2.3309;.7421,.9586,-1.162;1.3686,1.7047,-1.6298;.7421,-.3243,-1.4998;1.328,-.6944,-2.3309; 2.4622637 2.3180913 2.0260166 -10.52196 -10.50851 -10.50816 -10.49846 -10.48054 -10.46507 -10.46506 -10.44721 -10.44719 -1.24260 -1.13262 -1.08726 -1.08625 -0.96596 -0.94214 -0.91483 -0.85559 -0.81461 -0.79425 -0.76365 -0.75511 -0.75109 -0.74602 -0.67457 -0.67076 -0.64727 -0.64173 -0.63649 -0.60404 -0.54056 -0.50832 -0.19606 -0.08595 -0.04821 -0.00504 0.04365 0.04484 0.06101 0.07484 0.07513 0.09748 0.12505 0.12946 0.13880 0.14276 0.15576 0.18742 0.20287 0.21038 0.21582 0.30784 0.32458 0.35642 0.36272 0.38462 0.42805 0.44171 0.44389 0.46081 0.47345 0.50225 0.51242 0.52562 0.56330 0.56653 0.58903 0.59144 0.59646 0.60784 0.62717 0.63945 0.70467 0.71502 0.74387 0.75945 0.78492 0.79041 0.79396 0.80751 0.80953 0.81450 0.82638 0.83078 0.83395 0.85101 0.88791 0.92685 0.93549 1.02327 1.05688 1.07355 1.12495 1.15890 1.18692 1.24798 1.27405 1.34944 1.37095 1.40884 1.42185 1.42252 1.47660 1.52060 1.56967 1.60190 1.63371 1.69623 1.70249 1.71955 1.76038 1.77011 1.83082 1.86451 1.87973 1.93124 1.95860 1.96155 1.99287 2.04709 2.09493 2.10473 2.12544 2.13128 2.20589 2.20865 2.24608 2.32848 2.33392 2.34820 2.42061 2.43287 2.44010 2.49247 2.53697 2.53701 2.58384 2.61271 2.67432 2.68577 2.68688 2.84346 2.84573 2.99880 3.05458 4.05516 4.14786 4.18660 4.23200 4.32117 4.33644 4.42128 4.51821 4.63478 1-A'. -1.4084 -0.3660 0.0000 1.4552 -40.7483 -34.5656 -43.1519 1.6110 0.0000 -0.0000 -1.2597 4.9230 -3.6633 1.6110 0.0000 -0.0000 -16.7962 -1.4757 -0.0000 -2.8333 4.3181 -0.0000 14.9263 -5.4763 -0.0000 0.0000 -253.7679 -324.2592 -339.8402 -19.0855 -0.0000 -5.8094 -0.0000 0.0000 0.0000 -92.6686 -92.9177 -104.6022 0.0000 -0.0000 -4.7691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0242,-1.3066,.7304;-.0242,-1.3066,-.7304;-1.3579,-.711,0;-.2722,-2.2514,1.2085;-.2722,-2.2514,-1.2085;-2.2425,-1.3363,0;-1.4059,.6516,0;-2.359,1.1766,0;-.1395,1.4176,0;-.306,2.4945,0;.7399,.9646,1.1754;1.361,1.7144,1.6543;.7457,-.3244,1.5092;1.3376,-.7013,2.3378;.7399,.9646,-1.1754;1.361,1.7144,-1.6543;.7457,-.3244,-1.5092;1.3376,-.7013,-2.3378; 0.000000 1.460806 0.000000 1.633095 1.633095 0.000000 1.087566 2.171093 2.238768 0.000000 2.171093 1.087566 2.238768 2.417053 0.000000 2.335574 2.335574 1.083198 2.485901 2.485901 0.000000 2.505421 2.505421 1.363479 3.342650 3.342650 2.156746 0.000000 3.485761 3.485761 2.136582 4.191169 4.191169 2.515540 1.088059 0.000000 2.822822 2.822822 2.452696 3.865255 3.865255 3.465020 1.480024 2.232467 0.000000 3.880919 3.880919 3.373749 4.897527 4.897527 4.292441 2.146196 2.439614 1.089676 0.000000 2.437270 3.061758 2.930927 3.371697 4.129210 3.945915 2.466609 3.321089 1.536334 2.194603 0.000000 3.449482 4.090483 4.001485 4.312083 5.156643 5.002811 3.394373 4.106550 2.253048 2.474659 1.085012 0.000000 1.471055 2.563860 2.617723 2.199983 3.483631 3.497229 2.803528 3.764244 2.469053 3.366058 1.331553 2.134606 0.000000 2.191955 3.410992 3.568089 2.503939 4.191774 4.322634 3.849987 4.759834 3.483845 4.287194 2.117438 2.510681 1.085780 0.000000 3.061758 2.437270 2.930927 4.129210 3.371697 3.945915 2.466609 3.321089 1.536334 2.194603 2.350811 2.992489 2.978060 3.933838 0.000000 4.090483 3.449482 4.001485 5.156643 4.312083 5.002811 3.394373 4.106550 2.253048 2.474659 2.992489 3.308534 3.813554 4.666157 1.085012 0.000000 2.563860 1.471055 2.617723 3.483631 2.199983 3.497229 2.803528 3.764244 2.469053 3.366058 2.978060 3.813554 3.018452 3.910512 1.331553 2.134606 0.000000 3.410992 2.191955 3.568089 4.191774 2.503939 4.322634 3.849987 4.759834 3.483845 4.287194 3.933838 4.666157 3.910512 4.675637 2.117438 2.510681 1.085780 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.031,-1.3066,.7304;-.031,-1.3066,-.7304;-1.3621,-.7051,0;-.2833,-2.2503,1.2085;-.2833,-2.2503,-1.2085;-2.2494,-1.3264,0;-1.404,.6577,0;-2.3547,1.1869,0;-.1342,1.4181,0;-.2958,2.4957,0;.7433,.9611,1.1754;1.3676,1.7082,1.6543;.7433,-.3279,1.5092;1.3334,-.7074,2.3378;.7433,.9611,-1.1754;1.3676,1.7082,-1.6543;.7433,-.3279,-1.5092;1.3334,-.7074,-2.3378; 2.4491576 2.3124593 2.0022432 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 1 1 1 6 1 6 1 6 1 6 1 6 1 6 1 -0.004208929 0.000003577 -0.002681012 -0.004208929 0.000003577 0.002681012 0.006790899 -0.008678406 0.000000000 -0.000864431 -0.002788813 0.001529566 -0.000864431 -0.002788813 -0.001529566 -0.003001021 -0.001867555 -0.000000000 -0.001534173 0.005030987 0.000000000 -0.002606182 0.001326084 0.000000000 0.003993221 -0.000047192 0.000000000 -0.000650877 0.003358185 0.000000000 -0.001796766 0.004818524 -0.001864519 0.001608961 0.002165710 0.001530721 0.002125176 -0.002676013 0.003274155 0.001640055 -0.001084037 0.002077176 -0.001796766 0.004818524 0.001864519 0.001608961 0.002165710 -0.001530721 0.002125176 -0.002676013 -0.003274155 0.001640055 -0.001084037 -0.002077176 0.008678406 0.002754014 12 -347.935272067 PT253.900S Fri Mar 1 15:59:40 2024 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.172177 -0.172177 -0.275628 0.268808 0.268808 0.274454 0.081286 0.281342 -0.360448 0.247634 -0.135279 0.248401 -0.082344 0.248271 -0.135279 0.248401 -0.082344 0.248271 1.00000 -10.52898 -10.50875 -10.50842 -10.49909 -10.48249 -10.46467 -10.46466 -10.44875 -10.44873 -1.24198 -1.13206 -1.08430 -1.08330 -0.96450 -0.94004 -0.91306 -0.85413 -0.81483 -0.79301 -0.76131 -0.75260 -0.74913 -0.74422 -0.67376 -0.66925 -0.64508 -0.63904 -0.63618 -0.60560 -0.53798 -0.50814 -0.19974 -0.08522 -0.04959 -0.00660 0.04614 0.04681 0.06126 0.07399 0.07419 0.09590 0.12412 0.12729 0.13626 0.14129 0.15381 0.18586 0.19969 0.20760 0.21371 0.30507 0.32211 0.35506 0.35797 0.38555 0.42830 0.44220 0.44711 0.46125 0.47139 0.50163 0.51365 0.52523 0.56104 0.56512 0.58324 0.59063 0.59468 0.60461 0.62497 0.63910 0.70333 0.71276 0.74377 0.75464 0.78051 0.78945 0.79120 0.80515 0.80556 0.81223 0.82544 0.82803 0.83112 0.85035 0.88471 0.92353 0.93313 1.02143 1.05381 1.06465 1.12603 1.16010 1.17921 1.25082 1.27604 1.34568 1.36875 1.40902 1.41816 1.42079 1.47771 1.52476 1.57341 1.60165 1.63107 1.68718 1.70087 1.71970 1.75879 1.76282 1.82651 1.85499 1.87901 1.92284 1.95235 1.95372 1.98417 2.04049 2.08726 2.09201 2.11302 2.12455 2.20051 2.20415 2.24311 2.32268 2.32824 2.34408 2.41308 2.42765 2.43315 2.48555 2.53069 2.53113 2.58002 2.60891 2.66544 2.67836 2.68725 2.83671 2.83724 2.98329 3.03604 4.04523 4.14170 4.18234 4.22301 4.32001 4.33715 4.42355 4.51461 4.62925 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.171567 -0.171567 -0.273799 0.268702 0.268702 0.274701 0.082537 0.283380 -0.358260 0.247337 -0.134578 0.248029 -0.086354 0.247820 -0.134578 0.248029 -0.086354 0.247820 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5317 -0.3225 0.0000 1.5653 -40.7016 -34.5890 -43.1628 1.5441 0.0000 -0.0000 -1.2171 4.8955 -3.6784 1.5441 0.0000 -0.0000 -17.2002 -1.3038 0.0000 -3.0257 4.3526 0.0000 15.0472 -5.5364 0.0000 -0.0000 -253.0071 -326.7885 -345.1437 -20.6226 0.0000 -6.5364 -0.0000 0.0000 -0.0000 -92.8710 -93.2547 -105.3761 -0.0000 0.0000 -5.0095 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -347.9352721 2.834E-9 1.023E-4 -0.9150589,3.6498461,-2.7347873,1.127682,0.,0. CS [SG(C3H3),X(C6H6)] -0.6020537 -0.1295832 0. 0.000025093 -0.000009875 0.000110154 0.000025093 -0.000009875 -0.000110154 0.000001287 -0.000101209 0.000000000 0.000070099 0.000026977 0.000005491 0.000070099 0.000026977 -0.000005491 -0.000066837 0.000135193 0.000000000 0.000170016 0.000085006 0.000000000 -0.000005512 0.000003247 -0.000000000 -0.000446890 0.000104482 -0.000000000 0.000003071 -0.000055142 0.000000000 0.000180918 -0.000125021 0.000195520 -0.000032201 0.000004927 -0.000043510 -0.000095035 0.000045168 -0.000143063 0.000023558 -0.000027964 -0.000004345 0.000180918 -0.000125021 -0.000195520 -0.000032201 0.000004927 0.000043510 -0.000095035 0.000045168 0.000143063 0.000023558 -0.000027964 0.000004345 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0242,-1.3066,.7304;-.0242,-1.3066,-.7304;-1.3579,-.711,0;-.2723,-2.2514,1.2085;-.2723,-2.2514,-1.2085;-2.2425,-1.3363,0;-1.4059,.6516,0;-2.359,1.1766,0;-.1395,1.4176,0;-.306,2.4945,0;.7399,.9646,1.1754;1.361,1.7144,1.6543;.7457,-.3244,1.5092;1.3376,-.7013,2.3378;.7399,.9646,-1.1754;1.361,1.7144,-1.6543;.7457,-.3244,-1.5092;1.3376,-.7013,-2.3378; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RwB97X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97X/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0242,-1.3066,.7304;-.0242,-1.3066,-.7304;-1.3579,-.711,0;-.2722,-2.2514,1.2085;-.2722,-2.2514,-1.2085;-2.2425,-1.3363,0;-1.4059,.6516,0;-2.359,1.1766,0;-.1395,1.4176,0;-.306,2.4945,0;.7399,.9646,1.1754;1.361,1.7144,1.6543;.7457,-.3244,1.5092;1.3376,-.7013,2.3378;.7399,.9646,-1.1754;1.361,1.7144,-1.6543;.7457,-.3244,-1.5092;1.3376,-.7013,-2.3378; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 7 7 9 9 9 11 11 13 15 15 17 2 3 4 13 3 5 17 6 7 8 9 10 11 15 12 13 14 16 17 18 1.4608 1.6331 1.0876 1.4711 1.6331 1.0876 1.4711 1.0832 1.3635 1.0881 1.48 1.0897 1.5363 1.5363 1.085 1.3316 1.0858 1.085 1.3316 1.0858 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 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 3 3 4 1 1 3 3 5 1 1 2 2 6 3 3 8 7 7 7 10 10 11 9 9 12 1 1 11 9 9 16 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 9 9 9 9 9 9 11 11 11 13 13 13 15 15 15 17 17 17 4 13 4 13 13 5 17 5 17 17 6 7 6 7 7 8 9 9 10 11 15 11 15 15 12 13 13 11 14 14 16 17 17 15 18 18 116.0801 121.9671 109.099 114.8803 117.8164 116.0801 121.9671 109.099 114.8803 117.8164 117.1528 113.1536 117.1528 113.1536 123.2406 120.862 119.1542 119.9838 112.3837 109.7051 109.7051 112.2642 112.2642 99.8267 117.4851 118.6692 123.7723 120.7537 117.2313 121.9838 117.4851 118.6692 123.7723 120.7537 117.2313 121.9838 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 4 4 13 13 4 4 13 13 2 2 3 3 4 4 5 5 17 17 1 1 3 3 5 5 1 1 2 2 6 6 3 3 3 8 8 8 7 7 10 10 15 15 7 7 10 10 11 11 9 9 12 12 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 2 2 2 2 3 3 3 3 13 13 13 13 13 13 3 3 3 3 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 17 17 17 17 5 17 5 17 6 7 6 7 11 14 11 14 11 14 6 7 6 7 15 18 15 18 15 18 8 9 8 9 8 9 10 11 15 10 11 15 12 13 12 13 12 13 16 17 16 17 16 17 1 14 1 14 2 18 2 18 0.0 -156.6165 156.6165 0.0 -5.4439 147.3477 -140.2676 12.5239 44.3396 -133.6707 -28.6999 153.2898 -159.4291 22.5606 5.4439 -147.3477 140.2676 -12.5239 -44.3396 133.6707 28.6999 -153.2898 159.4291 -22.5606 -150.8937 29.1063 150.8937 -29.1063 0.0 180.0 180.0 -54.3566 54.3566 0.0 125.6434 -125.6434 -145.9299 37.0668 -20.2182 162.7785 98.8865 -78.1168 145.9299 -37.0668 20.2182 -162.7785 -98.8865 78.1168 2.8428 -179.243 -173.9588 3.9553 -2.8428 179.243 173.9588 -3.9553 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. 0.00514 0.01179 0.01243 0.01261 0.01336 0.01562 0.01866 0.01908 0.01948 0.02439 0.02444 0.03438 0.03732 0.04125 0.05354 0.05799 0.05976 0.06943 0.07267 0.09801 0.10492 0.10949 0.11141 0.11301 0.11670 0.12069 0.14348 0.14384 0.17060 0.17570 0.24541 0.24620 0.26372 0.30148 0.31800 0.32915 0.36240 0.36941 0.36990 0.37248 0.37508 0.37519 0.37785 0.37805 0.38000 0.44877 0.56038 0.63446 Angle between quadratic step and forces= 50.49 degrees. 1 2 0.00072169 0.00000051 0.00000046 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.76052 3.08610 2.05520 2.77989 3.08610 2.05520 2.77989 2.04695 2.57660 2.05613 2.79684 2.05919 2.90325 2.90325 2.05038 2.51627 2.05183 2.05038 2.51627 2.05183 2.02598 2.12873 1.90414 2.00504 2.05628 2.02598 2.12873 1.90414 2.00504 2.05628 2.04470 1.97490 2.04470 1.97490 2.15095 2.10944 2.07963 2.09411 1.96147 1.91471 1.91471 1.95938 1.95938 1.74230 2.05050 2.07117 2.16023 2.10755 2.04607 2.12902 2.05050 2.07117 2.16023 2.10755 2.04607 2.12902 0.00000 -2.73347 2.73347 0.00000 -0.09501 2.57170 -2.44813 0.21858 0.77387 -2.33299 -0.50091 2.67541 -2.78256 0.39376 0.09501 -2.57170 2.44813 -0.21858 -0.77387 2.33299 0.50091 -2.67541 2.78256 -0.39376 -2.63359 0.50800 2.63359 -0.50800 -0.00000 3.14159 3.14159 -0.94870 0.94870 0.00000 2.19289 -2.19289 -2.54696 0.64694 -0.35287 2.84102 1.72590 -1.36339 2.54696 -0.64694 0.35287 -2.84102 -1.72590 1.36339 0.04962 -3.12838 -3.03615 0.06903 -0.04962 3.12838 3.03615 -0.06903 0.00000 0.00007 -0.00004 -0.00009 0.00007 -0.00004 -0.00009 -0.00002 0.00001 0.00001 -0.00020 -0.00006 0.00014 0.00014 -0.00003 -0.00008 0.00002 -0.00003 -0.00008 0.00002 0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00002 0.00006 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0.00067 0.00039 -0.00033 -0.00009 -0.00051 -0.00017 0.00067 0.00039 -0.00033 -0.00009 0.00000 0.00125 -0.00125 -0.00000 0.00117 0.00022 0.00034 -0.00061 0.00031 0.00109 0.00056 0.00134 -0.00090 -0.00012 -0.00117 -0.00022 -0.00034 0.00061 -0.00031 -0.00109 -0.00056 -0.00134 0.00090 0.00012 0.00013 0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00074 -0.00074 0.00000 0.00074 -0.00074 -0.00123 -0.00098 -0.00029 -0.00005 -0.00082 -0.00057 0.00123 0.00098 0.00029 0.00005 0.00082 0.00057 0.00037 -0.00045 0.00067 -0.00015 -0.00037 0.00045 -0.00067 0.00015 0.00040 -0.00028 -0.00011 -0.00037 -0.00028 -0.00011 -0.00037 -0.00004 0.00031 0.00003 -0.00123 -0.00019 0.00087 0.00087 -0.00011 -0.00014 0.00007 -0.00011 -0.00014 0.00007 0.00013 -0.00043 0.00102 0.00004 -0.00015 0.00013 -0.00043 0.00102 0.00004 -0.00015 0.00124 -0.00000 0.00124 -0.00000 -0.00149 -0.00036 0.00042 -0.00006 0.00051 0.00018 0.00018 0.00018 0.00018 -0.00143 -0.00051 -0.00017 0.00067 0.00039 -0.00033 -0.00009 -0.00051 -0.00017 0.00067 0.00039 -0.00033 -0.00009 -0.00000 0.00125 -0.00125 0.00000 0.00117 0.00022 0.00034 -0.00061 0.00031 0.00109 0.00056 0.00134 -0.00090 -0.00012 -0.00117 -0.00022 -0.00034 0.00061 -0.00031 -0.00109 -0.00056 -0.00134 0.00090 0.00012 0.00013 0.00013 -0.00013 -0.00013 0.00000 0.00000 0.00000 0.00074 -0.00074 0.00000 0.00074 -0.00074 -0.00123 -0.00098 -0.00029 -0.00005 -0.00082 -0.00057 0.00123 0.00098 0.00029 0.00005 0.00082 0.00057 0.00037 -0.00045 0.00067 -0.00015 -0.00037 0.00045 -0.00067 0.00015 2.76092 3.08582 2.05509 2.77952 3.08582 2.05509 2.77952 2.04690 2.57691 2.05617 2.79561 2.05900 2.90413 2.90413 2.05027 2.51613 2.05190 2.05027 2.51613 2.05190 2.02611 2.12829 1.90515 2.00508 2.05613 2.02611 2.12829 1.90515 2.00508 2.05613 2.04594 1.97490 2.04594 1.97490 2.14946 2.10908 2.08006 2.09405 1.96197 1.91490 1.91490 1.95955 1.95955 1.74088 2.04999 2.07099 2.16091 2.10794 2.04574 2.12893 2.04999 2.07099 2.16091 2.10794 2.04574 2.12893 0.00000 -2.73223 2.73223 0.00000 -0.09384 2.57192 -2.44779 0.21797 0.77418 -2.33190 -0.50035 2.67675 -2.78346 0.39364 0.09384 -2.57192 2.44779 -0.21797 -0.77418 2.33190 0.50035 -2.67675 2.78346 -0.39364 -2.63346 0.50813 2.63346 -0.50813 0.00000 3.14159 3.14159 -0.94796 0.94796 0.00000 2.19363 -2.19363 -2.54818 0.64596 -0.35317 2.84097 1.72508 -1.36397 2.54818 -0.64596 0.35317 -2.84097 -1.72508 1.36397 0.04999 -3.12883 -3.03548 0.06889 -0.04999 3.12883 3.03548 -0.06889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000044 0.002608 0.000722 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.672646e-07 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 428.6063816201 18 18 12 2.25e+00 60 F 0.000000 1.460806 0.000000 1.633095 1.633095 0.000000 1.087566 2.171093 2.238768 0.000000 2.171093 1.087566 2.238768 2.417053 0.000000 2.335574 2.335574 1.083198 2.485901 2.485901 0.000000 2.505421 2.505421 1.363479 3.342650 3.342650 2.156746 0.000000 3.485761 3.485761 2.136582 4.191169 4.191169 2.515540 1.088059 0.000000 2.822822 2.822822 2.452696 3.865255 3.865255 3.465020 1.480024 2.232467 0.000000 3.880919 3.880919 3.373749 4.897527 4.897527 4.292441 2.146196 2.439614 1.089676 0.000000 2.437270 3.061758 2.930927 3.371697 4.129210 3.945915 2.466609 3.321089 1.536334 2.194603 0.000000 3.449482 4.090483 4.001485 4.312083 5.156643 5.002811 3.394373 4.106550 2.253048 2.474659 1.085012 0.000000 1.471055 2.563860 2.617723 2.199983 3.483631 3.497229 2.803528 3.764244 2.469053 3.366058 1.331553 2.134606 0.000000 2.191955 3.410992 3.568089 2.503939 4.191774 4.322634 3.849987 4.759834 3.483845 4.287194 2.117438 2.510681 1.085780 0.000000 3.061758 2.437270 2.930927 4.129210 3.371697 3.945915 2.466609 3.321089 1.536334 2.194603 2.350811 2.992489 2.978060 3.933838 0.000000 4.090483 3.449482 4.001485 5.156643 4.312083 5.002811 3.394373 4.106550 2.253048 2.474659 2.992489 3.308534 3.813554 4.666157 1.085012 0.000000 2.563860 1.471055 2.617723 3.483631 2.199983 3.497229 2.803528 3.764244 2.469053 3.366058 2.978060 3.813554 3.018452 3.910512 1.331553 2.134606 0.000000 3.410992 2.191955 3.568089 4.191774 2.503939 4.322634 3.849987 4.759834 3.483845 4.287194 3.933838 4.666157 3.910512 4.675637 2.117438 2.510681 1.085780 0.000000 C9H9(1+) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;7;9;11;13;15;17;4;5;6;8;10;12;14;16;18/rA:18nC0C0C0H0H0H0C0H0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.031,-1.3066,.7304;-.031,-1.3066,-.7304;-1.3621,-.7051,0;-.2833,-2.2503,1.2085;-.2833,-2.2503,-1.2085;-2.2494,-1.3264,0;-1.404,.6577,0;-2.3547,1.1869,0;-.1342,1.4181,0;-.2958,2.4957,0;.7433,.9611,1.1754;1.3676,1.7082,1.6543;.7433,-.3279,1.5092;1.3334,-.7074,2.3378;.7433,.9611,-1.1754;1.3676,1.7082,-1.6543;.7433,-.3279,-1.5092;1.3334,-.7074,-2.3378; 2.4491576 2.3124593 2.0022432 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') 1 -347.935272067 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=208342681. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.70D-15 2.56D-09 XBig12= 4.75D+01 3.25D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.70D-15 2.56D-09 XBig12= 6.49D+00 4.90D-01. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 3.64D-01 9.29D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.31D-03 7.73D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 3.22D-05 5.55D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 2.48D-07 5.30D-05. 39 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 1.51D-09 4.36D-06. 10 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 8.64D-12 3.33D-07. 3 vectors produced by pass 8 Test12= 9.70D-15 2.56D-09 XBig12= 4.74D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 39 vectors. Isotropic polarizability for W= 0.000000 75.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT399.200S Fri Mar 1 16:01:00 2024 -10.52898 -10.50875 -10.50842 -10.49909 -10.48249 -10.46467 -10.46466 -10.44875 -10.44873 -1.24198 -1.13206 -1.08430 -1.08330 -0.96450 -0.94004 -0.91306 -0.85413 -0.81483 -0.79301 -0.76131 -0.75260 -0.74913 -0.74422 -0.67376 -0.66925 -0.64508 -0.63904 -0.63618 -0.60560 -0.53798 -0.50814 -0.19974 -0.08522 -0.04959 -0.00660 0.04614 0.04681 0.06126 0.07399 0.07419 0.09590 0.12412 0.12729 0.13626 0.14129 0.15381 0.18586 0.19969 0.20760 0.21371 0.30507 0.32211 0.35506 0.35797 0.38555 0.42830 0.44220 0.44711 0.46125 0.47139 0.50163 0.51365 0.52523 0.56104 0.56512 0.58324 0.59063 0.59468 0.60461 0.62497 0.63910 0.70333 0.71276 0.74377 0.75464 0.78051 0.78945 0.79120 0.80515 0.80556 0.81223 0.82544 0.82803 0.83112 0.85035 0.88471 0.92353 0.93313 1.02143 1.05381 1.06465 1.12603 1.16010 1.17921 1.25082 1.27604 1.34568 1.36875 1.40902 1.41816 1.42079 1.47771 1.52476 1.57341 1.60165 1.63107 1.68718 1.70087 1.71970 1.75879 1.76282 1.82651 1.85499 1.87901 1.92284 1.95235 1.95372 1.98417 2.04049 2.08726 2.09201 2.11302 2.12455 2.20051 2.20415 2.24311 2.32268 2.32824 2.34408 2.41308 2.42765 2.43315 2.48555 2.53069 2.53113 2.58002 2.60891 2.66544 2.67836 2.68725 2.83671 2.83724 2.98329 3.03604 4.04523 4.14170 4.18234 4.22301 4.32001 4.33715 4.42355 4.51461 4.62925 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H H C H C H C H C H C H C H -0.171567 -0.171567 -0.273799 0.268702 0.268702 0.274701 0.082537 0.283380 -0.358260 0.247337 -0.134578 0.248029 -0.086354 0.247820 -0.134578 0.248029 -0.086354 0.247820 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 9 11 13 15 17 C C C C C C C C C 0.097135 0.097135 0.000901 0.365918 -0.110923 0.113451 0.161466 0.113451 0.161466 1.00000 67.773 2.884 89.419 0.000 -0.000 68.510 75.436 1.088 111.951 -0.000 -0.000 75.616 -9.1356 -1.7119 -0.0007 0.0005 0.0008 13.0910 284.0171 303.2264 340.2005 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 A"|A'|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A"|A'|A"|A'|A'|A"|A"|A'|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A' 284.0167 303.2263 340.2005 412.2387 455.6978 544.5077 553.9762 567.4155 617.9263 684.4086 761.3137 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