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)] RM062X 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq M062X/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/Data/PCQC/benchmark(3)/benchmark/Try/bench631/M062X/A_SVP.log # opt=(maxcyc=15,gdiis) freq M062X/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=-55/1,2,3 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=-55/1,2,3 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) 0.01250 0.01261 0.01575 0.01807 0.01981 0.02008 0.02169 0.02186 0.02319 0.02577 0.02833 0.03608 0.04813 0.05124 0.06325 0.08439 0.09243 0.10175 0.10687 0.12235 0.14205 0.15964 0.15988 0.15992 0.15996 0.16076 0.17949 0.18789 0.21597 0.23035 0.27352 0.27716 0.30836 0.31976 0.34238 0.35457 0.35572 0.35642 0.35703 0.35746 0.35756 0.35852 0.35909 0.36104 0.36562 0.46690 0.53905 0.63768 1 2 0.00045939 0.00000030 0.00000058 0.00000053 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 2.76535 3.10179 2.05317 2.76948 3.10179 2.05317 2.76948 2.04453 2.57296 2.05429 2.79085 2.05615 2.90694 2.90694 2.04855 2.52008 2.05071 2.04855 2.52008 2.05071 2.02393 2.12546 1.90049 2.00257 2.06247 2.02393 2.12546 1.90049 2.00257 2.06247 2.03652 1.97744 2.03652 1.97744 2.15840 2.10985 2.07898 2.09435 1.96804 1.92401 1.92401 1.96050 1.96050 1.71118 2.04735 2.07113 2.16361 2.10898 2.04602 2.12750 2.04735 2.07113 2.16361 2.10898 2.04602 2.12750 0.00000 -2.73727 2.73727 -0.00000 -0.10086 2.57163 -2.45700 0.21549 0.76501 -2.33774 -0.50956 2.67087 -2.78943 0.39100 0.10086 -2.57163 2.45700 -0.21549 -0.76501 2.33774 0.50956 -2.67087 2.78943 -0.39100 -2.63484 0.50676 2.63484 -0.50676 -0.00000 3.14159 3.14159 -0.93505 0.93505 -0.00000 2.20654 -2.20654 -2.56688 0.62288 -0.35611 2.83365 1.70717 -1.38625 2.56688 -0.62288 0.35611 -2.83365 -1.70717 1.38625 0.07519 -3.10708 -3.01479 0.08612 -0.07519 3.10708 3.01479 -0.08612 0.00005 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00005 0.00003 0.00025 0.00003 -0.00007 0.00001 0.00011 0.00011 0.00003 0.00020 0.00005 0.00003 0.00020 0.00005 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00001 0.00006 -0.00001 -0.00006 -0.00004 0.00007 -0.00004 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00008 0.00008 -0.00002 -0.00006 -0.00003 -0.00005 0.00008 0.00008 -0.00002 -0.00006 -0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00065 -0.00152 0.00006 0.00016 -0.00152 0.00006 0.00016 0.00011 0.00061 0.00004 -0.00016 0.00008 0.00012 0.00012 0.00008 0.00019 0.00005 0.00008 0.00019 0.00005 -0.00012 -0.00014 0.00023 0.00027 0.00012 -0.00012 -0.00014 0.00023 0.00027 0.00012 0.00008 0.00025 0.00008 0.00025 -0.00058 -0.00003 -0.00017 0.00020 0.00026 0.00002 0.00002 0.00005 0.00005 -0.00050 -0.00020 0.00005 0.00015 -0.00007 0.00001 0.00005 -0.00020 0.00005 0.00015 -0.00007 0.00001 0.00005 0.00000 0.00037 -0.00037 0.00000 0.00058 -0.00006 -0.00007 -0.00071 -0.00000 0.00031 0.00034 0.00065 -0.00043 -0.00012 -0.00058 0.00006 0.00007 0.00071 0.00000 -0.00031 -0.00034 -0.00065 0.00043 0.00012 0.00046 0.00046 -0.00046 -0.00046 0.00000 0.00000 0.00000 0.00028 -0.00028 0.00000 0.00028 -0.00028 -0.00052 -0.00063 -0.00012 -0.00023 -0.00031 -0.00042 0.00052 0.00063 0.00012 0.00023 0.00031 0.00042 0.00027 -0.00006 0.00016 -0.00017 -0.00027 0.00006 -0.00016 0.00017 -0.00002 -0.00009 -0.00006 -0.00011 -0.00009 -0.00006 -0.00011 -0.00001 0.00018 0.00004 -0.00042 -0.00008 0.00044 0.00044 -0.00003 0.00008 0.00007 -0.00003 0.00008 0.00007 -0.00012 -0.00023 0.00073 -0.00001 -0.00002 -0.00012 -0.00023 0.00073 -0.00001 -0.00002 0.00061 -0.00006 0.00061 -0.00006 -0.00065 -0.00016 0.00036 -0.00021 0.00036 -0.00010 -0.00010 0.00005 0.00005 -0.00036 -0.00022 -0.00010 0.00030 0.00028 0.00002 -0.00030 -0.00022 -0.00010 0.00030 0.00028 0.00002 -0.00030 -0.00000 0.00098 -0.00098 -0.00000 0.00083 0.00046 0.00014 -0.00023 0.00040 0.00045 0.00048 0.00053 -0.00062 -0.00057 -0.00083 -0.00046 -0.00014 0.00023 -0.00040 -0.00045 -0.00048 -0.00053 0.00062 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00027 0.00000 0.00027 -0.00027 -0.00040 -0.00016 0.00004 0.00028 -0.00008 0.00016 0.00040 0.00016 -0.00004 -0.00028 0.00008 -0.00016 -0.00028 -0.00032 -0.00000 -0.00004 0.00028 0.00032 0.00000 0.00004 0.00064 -0.00160 0.00000 0.00005 -0.00160 0.00000 0.00005 0.00010 0.00079 0.00008 -0.00057 0.00000 0.00056 0.00056 0.00005 0.00026 0.00012 0.00005 0.00026 0.00012 -0.00024 -0.00037 0.00096 0.00025 0.00010 -0.00024 -0.00037 0.00096 0.00025 0.00010 0.00070 0.00020 0.00070 0.00020 -0.00123 -0.00019 0.00020 -0.00001 0.00062 -0.00008 -0.00008 0.00010 0.00010 -0.00086 -0.00041 -0.00005 0.00046 0.00021 0.00003 -0.00025 -0.00041 -0.00005 0.00046 0.00021 0.00003 -0.00025 0.00000 0.00135 -0.00135 0.00000 0.00142 0.00040 0.00008 -0.00094 0.00040 0.00076 0.00083 0.00119 -0.00106 -0.00069 -0.00142 -0.00040 -0.00008 0.00094 -0.00040 -0.00076 -0.00083 -0.00119 0.00106 0.00069 0.00046 0.00046 -0.00046 -0.00046 0.00000 0.00000 0.00000 0.00055 -0.00055 0.00000 0.00055 -0.00055 -0.00091 -0.00079 -0.00008 0.00005 -0.00039 -0.00026 0.00091 0.00079 0.00008 -0.00005 0.00039 0.00026 -0.00001 -0.00038 0.00016 -0.00022 0.00001 0.00038 -0.00016 0.00022 2.76598 3.10019 2.05317 2.76953 3.10019 2.05317 2.76953 2.04463 2.57375 2.05437 2.79028 2.05616 2.90751 2.90751 2.04860 2.52034 2.05083 2.04860 2.52034 2.05083 2.02369 2.12509 1.90145 2.00282 2.06257 2.02369 2.12509 1.90145 2.00282 2.06257 2.03722 1.97764 2.03722 1.97764 2.15717 2.10966 2.07917 2.09435 1.96866 1.92393 1.92393 1.96060 1.96060 1.71032 2.04693 2.07108 2.16407 2.10919 2.04606 2.12725 2.04693 2.07108 2.16407 2.10919 2.04606 2.12725 0.00000 -2.73592 2.73592 0.00000 -0.09945 2.57203 -2.45692 0.21455 0.76541 -2.33698 -0.50874 2.67206 -2.79049 0.39031 0.09945 -2.57203 2.45692 -0.21455 -0.76541 2.33698 0.50874 -2.67206 2.79049 -0.39031 -2.63437 0.50722 2.63437 -0.50722 0.00000 3.14159 3.14159 -0.93450 0.93450 0.00000 2.20709 -2.20709 -2.56779 0.62209 -0.35619 2.83370 1.70679 -1.38651 2.56779 -0.62209 0.35619 -2.83370 -1.70679 1.38651 0.07519 -3.10746 -3.01463 0.08590 -0.07519 3.10746 3.01463 -0.08590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000050 0.001555 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.896853e-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 1.4634 1.6414 1.0865 1.4655 1.6414 1.0865 1.4655 1.0819 1.3616 1.0871 1.4769 1.0881 1.5383 1.5383 1.084 1.3336 1.0852 1.084 1.3336 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 18 115.9625 121.7798 108.8902 114.7387 118.1708 115.9625 121.7798 108.8902 114.7387 118.1708 116.684 113.2989 116.684 113.2989 123.6671 120.8856 119.1167 119.9977 112.7605 110.2376 110.2376 112.3281 112.3281 98.0433 117.3044 118.6672 123.9659 120.8357 117.2284 121.897 117.3044 118.6672 123.9659 120.8357 117.2284 121.897 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 -156.8339 156.8339 0.0 -5.7791 147.3433 -140.7757 12.3466 43.832 -133.9425 -29.1959 153.0296 -159.8227 22.4027 5.7791 -147.3433 140.7757 -12.3466 -43.832 133.9425 29.1959 -153.0296 159.8227 -22.4027 -150.965 29.035 150.965 -29.035 0.0 180.0 180.0 -53.5746 53.5746 0.0 126.4254 -126.4254 -147.0714 35.6884 -20.4038 162.356 97.8137 -79.4264 147.0714 -35.6884 20.4038 -162.356 -97.8137 79.4264 4.3083 -178.0226 -172.7347 4.9344 -4.3083 178.0226 172.7347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.79430 -10.78373 -10.78318 -10.77585 -10.75540 -10.74212 -10.74211 -10.72441 -10.72440 -1.21148 -1.09797 -1.05467 -1.05215 -0.92719 -0.90423 -0.87502 -0.81431 -0.77332 -0.75302 -0.71987 -0.71405 -0.70921 -0.70461 -0.63205 -0.62730 -0.60500 -0.59981 -0.59455 -0.56158 -0.49860 -0.46838 -0.24228 -0.13530 -0.09909 -0.05704 -0.00809 -0.00660 0.00832 0.02225 0.02233 0.04370 0.07120 0.07521 0.08460 0.08875 0.10146 0.13281 0.14877 0.15474 0.16142 0.25065 0.26786 0.29969 0.30673 0.32679 0.36880 0.38562 0.38755 0.40195 0.41583 0.44626 0.45543 0.46676 0.50587 0.51089 0.53065 0.53442 0.53922 0.54935 0.56929 0.58072 0.64539 0.65609 0.68416 0.70548 0.72499 0.73645 0.73863 0.75097 0.75325 0.75846 0.77083 0.77546 0.77837 0.79271 0.83266 0.86221 0.86974 0.95384 0.98959 1.00833 1.05663 1.09087 1.11600 1.17726 1.20348 1.28665 1.30047 1.34496 1.35543 1.36407 1.42103 1.46570 1.50859 1.53885 1.57156 1.63016 1.64222 1.65811 1.69857 1.70940 1.76218 1.79762 1.82032 1.86512 1.89063 1.89155 1.92203 1.97546 2.02533 2.02875 2.05391 2.05461 2.13183 2.13579 2.16675 2.25101 2.26165 2.27209 2.33850 2.34716 2.35901 2.41049 2.45061 2.45267 2.50095 2.51956 2.58728 2.58821 2.59623 2.74942 2.74963 2.90517 2.95691 3.95320 4.05025 4.08694 4.13343 4.22423 4.24077 4.32405 4.41927 4.53903 1-A'. -1.3268 -0.4008 0.0000 1.3860 -40.9889 -34.7242 -43.2475 1.7823 0.0000 -0.0000 -1.3354 4.9294 -3.5940 1.7823 0.0000 -0.0000 -16.6819 -1.4331 -0.0000 -2.8503 4.1040 -0.0000 15.3170 -5.5070 -0.0000 0.0000 -255.2922 -325.7155 -340.7976 -18.5604 -0.0000 -5.5706 0.0000 0.0000 0.0000 -93.2420 -93.2975 -105.0522 0.0000 0.0000 -4.6611 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:-.022,-1.3067,.7317;-.022,-1.3067,-.7317;-1.3639,-.7082,0;-.2722,-2.2509,1.2073;-.2722,-2.2509,-1.2073;-2.2408,-1.3419,0;-1.4158,.6524,0;-2.3694,1.1744,0;-.154,1.4197,0;-.3156,2.4957,0;.746,.9639,1.1613;1.3799,1.7126,1.6226;.7451,-.325,1.5035;1.3353,-.6982,2.3342;.746,.9639,-1.1613;1.3799,1.7126,-1.6226;.7451,-.325,-1.5035;1.3353,-.6982,-2.3342; 0.000000 1.463359 0.000000 1.641399 1.641399 0.000000 1.086491 2.171166 2.242632 0.000000 2.171166 1.086491 2.242632 2.414652 0.000000 2.336603 2.336603 1.081920 2.481807 2.481807 0.000000 2.513145 2.513145 1.361551 3.345825 3.345825 2.158154 0.000000 3.493010 3.493010 2.134274 4.193861 4.193861 2.519566 1.087081 0.000000 2.825901 2.825901 2.447818 3.865866 3.865866 3.461391 1.476857 2.228946 0.000000 3.883214 3.883214 3.371021 4.897928 4.897928 4.293419 2.146712 2.442095 1.088069 0.000000 2.435118 3.054296 2.931913 3.372505 4.120955 3.947936 2.473692 3.331419 1.538289 2.195902 0.000000 3.445988 4.077235 4.002665 4.314059 5.142697 5.007198 3.401905 4.120604 2.251971 2.474020 1.084044 0.000000 1.465545 2.558944 2.618274 2.198123 3.477454 3.494339 2.808135 3.769473 2.472438 3.367801 1.333568 2.137503 0.000000 2.186504 3.407702 3.568548 2.503032 4.187825 4.318773 3.852455 4.762335 3.485948 4.286573 2.117876 2.513950 1.085190 0.000000 3.054296 2.435118 2.931913 4.120955 3.372505 3.947936 2.473692 3.331419 1.538289 2.195902 2.322686 2.951765 2.960203 3.915197 0.000000 4.077235 3.445988 4.002665 5.142697 4.314059 5.007198 3.401905 4.120604 2.251971 2.474020 2.951765 3.245280 3.785181 4.633617 1.084044 0.000000 2.558944 1.465545 2.618274 3.477454 2.198123 3.494339 2.808135 3.769473 2.472438 3.367801 2.960203 3.785181 3.007036 3.900752 1.333568 2.137503 0.000000 3.407702 2.186504 3.568548 4.187825 2.503032 4.318773 3.852455 4.762335 3.485948 4.286573 3.915197 4.633617 3.900752 4.668461 2.117876 2.513950 1.085190 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:-.0209,-1.3071,.7317;-.0209,-1.3071,-.7317;-1.3632,-.7095,0;-.2705,-2.2515,1.2073;-.2705,-2.2515,-1.2073;-2.2397,-1.3437,0;-1.4161,.651,0;-2.3699,1.1725,0;-.1547,1.4192,0;-.317,2.4951,0;.7455,.964,1.1613;1.379,1.7131,1.6226;.7455,-.3249,1.5035;1.336,-.6977,2.3342;.7455,.964,-1.1613;1.379,1.7131,-1.6226;.7455,-.3249,-1.5035;1.336,-.6977,-2.3342; 2.4544088 2.3027866 2.0138182 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 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 -0.002073264 -0.000660756 -0.000013910 -0.002073264 -0.000660756 0.000013910 0.003848018 -0.007069023 0.000000000 -0.001008451 -0.002237732 0.001051539 -0.001008451 -0.002237732 -0.001051539 -0.001964794 -0.001828135 -0.000000000 -0.001765979 0.005189108 0.000000000 -0.002147971 0.001023254 0.000000000 0.000369801 0.001440491 0.000000000 -0.000375786 0.002455142 0.000000000 0.000250925 0.006020473 -0.001721883 0.001435063 0.001838750 0.000849573 0.001239535 -0.004555940 0.002839727 0.001174547 -0.001010214 0.001860367 0.000250925 0.006020473 0.001721883 0.001435063 0.001838750 -0.000849573 0.001239535 -0.004555940 -0.002839727 0.001174547 -0.001010214 -0.001860367 0.007069023 0.002369197 9 -347.869444718 PT680.800S Fri Mar 1 12:50:26 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 -0.189416 -0.189416 -0.265821 0.273578 0.273578 0.279956 0.076702 0.282488 -0.388897 0.253232 -0.130744 0.251769 -0.075618 0.251601 -0.130744 0.251769 -0.075618 0.251601 1.00000 -10.79760 -10.78377 -10.78324 -10.77635 -10.75725 -10.74366 -10.74366 -10.72603 -10.72602 -1.20936 -1.09687 -1.05164 -1.04953 -0.92530 -0.90224 -0.87422 -0.81234 -0.77257 -0.75187 -0.71849 -0.71197 -0.70778 -0.70279 -0.63079 -0.62548 -0.60400 -0.59880 -0.59443 -0.56133 -0.49737 -0.46646 -0.24381 -0.13614 -0.10048 -0.05783 -0.00745 -0.00549 0.00870 0.02144 0.02197 0.04244 0.06976 0.07359 0.08307 0.08723 0.10008 0.13014 0.14604 0.15225 0.15837 0.24915 0.26628 0.29882 0.30227 0.32749 0.36945 0.38575 0.38985 0.40120 0.41451 0.44541 0.45446 0.46587 0.50458 0.50945 0.52716 0.53244 0.53796 0.54788 0.56663 0.58018 0.64702 0.65561 0.68280 0.70309 0.72210 0.73506 0.73604 0.74838 0.74916 0.75752 0.76934 0.77336 0.77593 0.79159 0.83042 0.85957 0.86869 0.94975 0.98823 1.00623 1.05451 1.08840 1.11421 1.17729 1.20229 1.28560 1.29724 1.34493 1.35356 1.36150 1.41947 1.46675 1.51086 1.53496 1.56918 1.62377 1.63605 1.65633 1.69309 1.70208 1.75566 1.79772 1.81893 1.85941 1.88580 1.88584 1.91664 1.96803 2.01718 2.02000 2.04896 2.05270 2.12399 2.12825 2.15694 2.24389 2.25545 2.26711 2.33010 2.34219 2.35292 2.40627 2.44472 2.44644 2.49481 2.51257 2.57413 2.58524 2.58745 2.74056 2.74314 2.89432 2.94084 3.94451 4.04509 4.08243 4.13014 4.22089 4.23971 4.32316 4.41595 4.53154 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 -0.189482 -0.189482 -0.266631 0.273394 0.273394 0.279874 0.078291 0.283447 -0.386747 0.253763 -0.132137 0.252295 -0.076863 0.251793 -0.132137 0.252295 -0.076863 0.251793 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3578 -0.3598 -0.0000 1.4046 -40.8964 -34.6903 -43.3343 1.8179 0.0000 -0.0000 -1.2560 4.9500 -3.6939 1.8179 0.0000 -0.0000 -16.8245 -1.2713 -0.0000 -2.9213 4.2768 -0.0000 15.4221 -5.6873 0.0000 0.0000 -256.1644 -327.9639 -342.4890 -19.2074 0.0000 -5.5101 -0.0000 -0.0000 -0.0000 -93.6085 -93.4247 -105.7337 -0.0000 0.0000 -4.9038 (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(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' -347.8694447 9.662E-9 1.055E-4 -0.9320486,3.6784077,-2.7463591,1.3546431,0.,0. CS [SG(C3H3),X(C6H6)] -0.5342745 -0.1411982 0. -0.000124501 -0.000021357 0.000062004 -0.000124501 -0.000021357 -0.000062004 0.000203921 -0.000366137 0.000000000 0.000051711 -0.000022786 0.000008902 0.000051711 -0.000022786 -0.000008902 -0.000091008 0.000072207 -0.000000000 0.000159928 0.000167692 0.000000000 -0.000028817 0.000014245 -0.000000000 -0.000328224 0.000174597 0.000000000 0.000034470 0.000012999 -0.000000000 0.000163698 0.000096352 0.000095417 -0.000010803 0.000055245 -0.000015795 -0.000095312 -0.000145548 -0.000062622 0.000040072 0.000000293 0.000039396 0.000163698 0.000096352 -0.000095417 -0.000010803 0.000055245 0.000015795 -0.000095312 -0.000145548 0.000062622 0.000040072 0.000000293 -0.000039396 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:-.022,-1.3067,.7317;-.022,-1.3067,-.7317;-1.3639,-.7082,0;-.2722,-2.2509,1.2073;-.2722,-2.2509,-1.2073;-2.2408,-1.3419,0;-1.4158,.6524,0;-2.3694,1.1744,0;-.154,1.4197,0;-.3156,2.4957,0;.746,.9639,1.1613;1.3799,1.7126,1.6226;.7451,-.325,1.5035;1.3353,-.6982,2.3342;.746,.9639,-1.1613;1.3799,1.7126,-1.6226;.7451,-.325,-1.5035;1.3353,-.6982,-2.3342; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 27 CS[SG(C3H3),X(C6H6)] RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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:-.022,-1.3067,.7317;-.022,-1.3067,-.7317;-1.3639,-.7082,0;-.2722,-2.2509,1.2073;-.2722,-2.2509,-1.2073;-2.2408,-1.3419,0;-1.4158,.6524,0;-2.3694,1.1744,0;-.154,1.4197,0;-.3156,2.4957,0;.746,.9639,1.1613;1.3799,1.7126,1.6226;.7451,-.325,1.5035;1.3353,-.6982,2.3342;.746,.9639,-1.1613;1.3799,1.7126,-1.6226;.7451,-.325,-1.5035;1.3353,-.6982,-2.3342; 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 1.4634 1.6414 1.0865 1.4655 1.6414 1.0865 1.4655 1.0819 1.3616 1.0871 1.4769 1.0881 1.5383 1.5383 1.084 1.3336 1.0852 1.084 1.3336 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 115.9625 121.7798 108.8902 114.7387 118.1708 115.9625 121.7798 108.8902 114.7387 118.1708 116.684 113.2989 116.684 113.2989 123.6671 120.8856 119.1167 119.9977 112.7605 110.2376 110.2376 112.3281 112.3281 98.0433 117.3044 118.6672 123.9659 120.8357 117.2284 121.897 117.3044 118.6672 123.9659 120.8357 117.2284 121.897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -156.8339 156.8339 0.0 -5.7791 147.3433 -140.7757 12.3466 43.832 -133.9425 -29.1959 153.0296 -159.8227 22.4027 5.7791 -147.3433 140.7757 -12.3466 -43.832 133.9425 29.1959 -153.0296 159.8227 -22.4027 -150.965 29.035 150.965 -29.035 0.0 180.0 180.0 -53.5746 53.5746 0.0 126.4254 -126.4254 -147.0714 35.6884 -20.4038 162.356 97.8137 -79.4264 147.0714 -35.6884 20.4038 -162.356 -97.8137 79.4264 4.3083 -178.0226 -172.7347 4.9344 -4.3083 178.0226 172.7347 -4.9344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00522 0.01135 0.01164 0.01250 0.01276 0.01498 0.01820 0.01821 0.01890 0.02347 0.02350 0.03303 0.03352 0.03877 0.05283 0.05567 0.05799 0.06789 0.07081 0.09550 0.10281 0.10660 0.10837 0.11013 0.11431 0.11838 0.13802 0.14026 0.16588 0.16996 0.23954 0.24024 0.26462 0.29914 0.31985 0.32750 0.36120 0.36772 0.36796 0.36998 0.37218 0.37246 0.37592 0.37610 0.37875 0.44934 0.54633 0.62165 Angle between quadratic step and forces= 57.45 degrees. 1 2 0.00060375 0.00000054 0.00000056 0.00000032 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 2.76535 3.10179 2.05317 2.76948 3.10179 2.05317 2.76948 2.04453 2.57296 2.05429 2.79085 2.05615 2.90694 2.90694 2.04855 2.52008 2.05071 2.04855 2.52008 2.05071 2.02393 2.12546 1.90049 2.00257 2.06247 2.02393 2.12546 1.90049 2.00257 2.06247 2.03652 1.97744 2.03652 1.97744 2.15840 2.10985 2.07898 2.09435 1.96804 1.92401 1.92401 1.96050 1.96050 1.71118 2.04735 2.07113 2.16361 2.10898 2.04602 2.12750 2.04735 2.07113 2.16361 2.10898 2.04602 2.12750 -0.00000 -2.73727 2.73727 -0.00000 -0.10086 2.57163 -2.45700 0.21549 0.76501 -2.33774 -0.50956 2.67087 -2.78943 0.39100 0.10086 -2.57163 2.45700 -0.21549 -0.76501 2.33774 0.50956 -2.67087 2.78943 -0.39100 -2.63484 0.50676 2.63484 -0.50676 0.00000 3.14159 3.14159 -0.93505 0.93505 0.00000 2.20654 -2.20654 -2.56688 0.62288 -0.35611 2.83365 1.70717 -1.38625 2.56688 -0.62288 0.35611 -2.83365 -1.70717 1.38625 0.07519 -3.10708 -3.01479 0.08612 -0.07519 3.10708 3.01479 -0.08612 0.00005 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00005 0.00003 0.00025 0.00003 -0.00007 0.00001 0.00011 0.00011 0.00003 0.00020 0.00005 0.00003 0.00020 0.00005 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00005 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-0.00015 0.00075 0.00041 0.00007 -0.00051 -0.00060 -0.00015 0.00075 0.00041 0.00007 -0.00051 0.00000 0.00150 -0.00150 -0.00000 0.00176 0.00042 0.00041 -0.00092 0.00001 0.00059 0.00055 0.00113 -0.00154 -0.00096 -0.00176 -0.00042 -0.00041 0.00092 -0.00001 -0.00059 -0.00055 -0.00113 0.00154 0.00096 0.00047 0.00047 -0.00047 -0.00047 0.00000 0.00000 0.00000 0.00086 -0.00086 0.00000 0.00086 -0.00086 -0.00127 -0.00150 0.00002 -0.00020 -0.00050 -0.00073 0.00127 0.00150 -0.00002 0.00020 0.00050 0.00073 0.00063 0.00004 0.00043 -0.00016 -0.00063 -0.00004 -0.00043 0.00016 0.00084 -0.00163 -0.00000 -0.00005 -0.00163 -0.00000 -0.00005 0.00011 0.00093 0.00011 -0.00100 -0.00003 0.00085 0.00085 0.00004 0.00028 0.00015 0.00004 0.00028 0.00015 -0.00009 -0.00042 0.00124 0.00017 -0.00004 -0.00009 -0.00042 0.00124 0.00017 -0.00004 0.00125 0.00005 0.00125 0.00005 -0.00172 -0.00047 0.00056 -0.00009 0.00094 -0.00008 -0.00008 0.00015 0.00015 -0.00139 -0.00060 -0.00015 0.00075 0.00041 0.00007 -0.00051 -0.00060 -0.00015 0.00075 0.00041 0.00007 -0.00051 -0.00000 0.00150 -0.00150 0.00000 0.00176 0.00043 0.00041 -0.00092 0.00001 0.00059 0.00055 0.00113 -0.00154 -0.00096 -0.00176 -0.00043 -0.00041 0.00092 -0.00001 -0.00059 -0.00055 -0.00113 0.00154 0.00096 0.00047 0.00047 -0.00047 -0.00047 -0.00000 0.00000 0.00000 0.00086 -0.00086 0.00000 0.00086 -0.00086 -0.00127 -0.00150 0.00002 -0.00020 -0.00050 -0.00073 0.00127 0.00150 -0.00002 0.00020 0.00050 0.00073 0.00063 0.00004 0.00043 -0.00016 -0.00063 -0.00004 -0.00043 0.00016 2.76619 3.10017 2.05317 2.76943 3.10017 2.05317 2.76943 2.04464 2.57389 2.05440 2.78985 2.05612 2.90779 2.90779 2.04859 2.52036 2.05087 2.04859 2.52036 2.05087 2.02383 2.12503 1.90174 2.00274 2.06243 2.02383 2.12503 1.90174 2.00274 2.06243 2.03777 1.97749 2.03777 1.97749 2.15667 2.10938 2.07954 2.09427 1.96898 1.92393 1.92393 1.96064 1.96064 1.70979 2.04675 2.07099 2.16437 2.10940 2.04610 2.12700 2.04675 2.07099 2.16437 2.10940 2.04610 2.12700 -0.00000 -2.73577 2.73577 0.00000 -0.09910 2.57205 -2.45658 0.21457 0.76502 -2.33715 -0.50902 2.67200 -2.79097 0.39004 0.09910 -2.57205 2.45658 -0.21457 -0.76502 2.33715 0.50902 -2.67200 2.79097 -0.39004 -2.63436 0.50723 2.63436 -0.50723 0.00000 3.14159 3.14159 -0.93420 0.93420 0.00000 2.20740 -2.20740 -2.56815 0.62138 -0.35609 2.83345 1.70667 -1.38698 2.56815 -0.62138 0.35609 -2.83345 -1.70667 1.38698 0.07582 -3.10704 -3.01436 0.08596 -0.07582 3.10704 3.01436 -0.08596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000050 0.002335 0.000604 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.136807e-06 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 428.7441089466 18 18 12 2.25e+00 60 F 0.000000 1.463359 0.000000 1.641399 1.641399 0.000000 1.086491 2.171166 2.242632 0.000000 2.171166 1.086491 2.242632 2.414652 0.000000 2.336603 2.336603 1.081920 2.481807 2.481807 0.000000 2.513145 2.513145 1.361551 3.345825 3.345825 2.158154 0.000000 3.493010 3.493010 2.134274 4.193861 4.193861 2.519566 1.087081 0.000000 2.825901 2.825901 2.447818 3.865866 3.865866 3.461391 1.476857 2.228946 0.000000 3.883214 3.883214 3.371021 4.897928 4.897928 4.293419 2.146712 2.442095 1.088069 0.000000 2.435118 3.054296 2.931913 3.372505 4.120955 3.947936 2.473692 3.331419 1.538289 2.195902 0.000000 3.445988 4.077235 4.002665 4.314059 5.142697 5.007198 3.401905 4.120604 2.251971 2.474020 1.084044 0.000000 1.465545 2.558944 2.618274 2.198123 3.477454 3.494339 2.808135 3.769473 2.472438 3.367801 1.333568 2.137503 0.000000 2.186504 3.407702 3.568548 2.503032 4.187825 4.318773 3.852455 4.762335 3.485948 4.286573 2.117876 2.513950 1.085190 0.000000 3.054296 2.435118 2.931913 4.120955 3.372505 3.947936 2.473692 3.331419 1.538289 2.195902 2.322686 2.951765 2.960203 3.915197 0.000000 4.077235 3.445988 4.002665 5.142697 4.314059 5.007198 3.401905 4.120604 2.251971 2.474020 2.951765 3.245280 3.785181 4.633617 1.084044 0.000000 2.558944 1.465545 2.618274 3.477454 2.198123 3.494339 2.808135 3.769473 2.472438 3.367801 2.960203 3.785181 3.007036 3.900752 1.333568 2.137503 0.000000 3.407702 2.186504 3.568548 4.187825 2.503032 4.318773 3.852455 4.762335 3.485948 4.286573 3.915197 4.633617 3.900752 4.668461 2.117876 2.513950 1.085190 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:-.0209,-1.3071,.7317;-.0209,-1.3071,-.7317;-1.3632,-.7095,0;-.2705,-2.2515,1.2073;-.2705,-2.2515,-1.2073;-2.2397,-1.3437,0;-1.4161,.651,0;-2.3699,1.1725,0;-.1547,1.4192,0;-.317,2.4951,0;.7455,.964,1.1613;1.379,1.7131,1.6226;.7455,-.3249,1.5035;1.336,-.6977,2.3342;.7455,.964,-1.1613;1.379,1.7131,-1.6226;.7455,-.3249,-1.5035;1.336,-.6977,-2.3342; 2.4544088 2.3027866 2.0138182 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(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 -347.869444718 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=120227530. 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= 7.12D+01 4.24D+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= 1.46D+01 8.69D-01. 39 vectors produced by pass 2 Test12= 9.70D-15 2.56D-09 XBig12= 5.65D-01 8.91D-02. 39 vectors produced by pass 3 Test12= 9.70D-15 2.56D-09 XBig12= 3.61D-03 6.70D-03. 39 vectors produced by pass 4 Test12= 9.70D-15 2.56D-09 XBig12= 2.41D-05 4.68D-04. 39 vectors produced by pass 5 Test12= 9.70D-15 2.56D-09 XBig12= 1.35D-07 3.40D-05. 32 vectors produced by pass 6 Test12= 9.70D-15 2.56D-09 XBig12= 5.05D-10 2.07D-06. 3 vectors produced by pass 7 Test12= 9.70D-15 2.56D-09 XBig12= 1.72D-12 1.30D-07. 3 vectors produced by pass 8 Test12= 9.70D-15 2.56D-09 XBig12= 5.52D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 272 with 39 vectors. Isotropic polarizability for W= 0.000000 76.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT910.500S Fri Mar 1 12:50:44 2024 -10.79760 -10.78377 -10.78324 -10.77635 -10.75725 -10.74366 -10.74366 -10.72603 -10.72602 -1.20936 -1.09687 -1.05164 -1.04953 -0.92530 -0.90224 -0.87422 -0.81234 -0.77257 -0.75187 -0.71849 -0.71197 -0.70778 -0.70279 -0.63079 -0.62548 -0.60400 -0.59880 -0.59443 -0.56133 -0.49737 -0.46646 -0.24381 -0.13614 -0.10048 -0.05783 -0.00745 -0.00549 0.00870 0.02144 0.02197 0.04244 0.06976 0.07359 0.08307 0.08723 0.10008 0.13014 0.14604 0.15225 0.15837 0.24915 0.26628 0.29882 0.30227 0.32749 0.36945 0.38575 0.38985 0.40120 0.41451 0.44541 0.45446 0.46587 0.50458 0.50945 0.52716 0.53244 0.53796 0.54788 0.56663 0.58018 0.64702 0.65561 0.68280 0.70309 0.72210 0.73506 0.73604 0.74838 0.74916 0.75752 0.76934 0.77336 0.77593 0.79159 0.83042 0.85957 0.86869 0.94975 0.98823 1.00623 1.05451 1.08840 1.11421 1.17729 1.20229 1.28560 1.29724 1.34493 1.35356 1.36150 1.41947 1.46675 1.51086 1.53496 1.56918 1.62377 1.63605 1.65633 1.69309 1.70208 1.75566 1.79772 1.81893 1.85941 1.88580 1.88584 1.91664 1.96803 2.01718 2.02000 2.04896 2.05270 2.12399 2.12825 2.15694 2.24389 2.25545 2.26711 2.33010 2.34219 2.35292 2.40627 2.44472 2.44644 2.49481 2.51257 2.57413 2.58524 2.58745 2.74056 2.74314 2.89432 2.94084 3.94451 4.04509 4.08243 4.13014 4.22089 4.23971 4.32316 4.41595 4.53154 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 -0.189481 -0.189481 -0.266631 0.273394 0.273394 0.279874 0.078291 0.283447 -0.386747 0.253763 -0.132137 0.252295 -0.076863 0.251794 -0.132137 0.252295 -0.076863 0.251794 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 0.083913 0.083913 0.013243 0.361738 -0.132984 0.120158 0.174930 0.120158 0.174930 1.00000 69.843 3.382 90.051 0.000 0.000 70.131 90.380 1.805 135.041 -0.000 0.000 90.387 -18.3258 -14.2860 -0.0008 -0.0006 -0.0005 7.9297 276.4050 281.7353 344.7798 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' 276.4047 281.7353 344.7786 410.9443 445.8617 527.9701 535.2674 558.8114 613.4949 673.5594 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