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) 9 9 C3H[SGH(C3H3),X(C6H6)] C3H[SGH(C3H3),X(C6H6)] RO3LYP 6-31G(d) FOpt # opt=(maxcyc=15,gdiis) freq O3LYP/6-31G(d) 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6256,0;0,2.7065,0;0,.9197,1.1969;0,.9197,-1.1969;0,1.4263,-2.15;0,1.4263,2.15;1.4078,-.8128,0;2.3439,-1.3532,0;.7965,-.4599,1.1969;.7965,-.4599,-1.1969;1.2352,-.7132,-2.15;1.2352,-.7132,2.15;-1.4078,-.8128,0;-2.3439,-1.3532,0;-.7965,-.4599,1.1969;-.7965,-.4599,-1.1969;-1.2352,-.7132,-2.15;-1.2352,-.7132,2.15; /home/kwy/g16/g16 Output=/mnt/Data/PCQC/benchmark(3)/benchmark/Try/bench631/O3LYP/B_SVP.log # opt=(maxcyc=15,gdiis) freq O3LYP/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=-24/1,2,3 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=-24/1,2,3 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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0809 1.3895 1.3895 1.0794 1.593 1.593 1.0794 1.593 1.593 1.0809 1.3895 1.3895 1.0794 1.593 1.0794 1.593 1.0809 1.3895 1.3895 1.0794 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.53 120.53 118.94 121.4798 116.0995 116.0995 113.9816 113.9816 121.4798 116.0995 116.0995 113.9816 113.9816 120.53 120.53 118.9401 116.0995 113.9817 121.4798 116.0995 113.9816 116.0995 113.9817 121.4798 116.0995 113.9816 120.53 120.53 118.9401 116.0995 113.9817 116.0995 113.9816 121.4798 116.0995 113.9817 116.0995 113.9816 121.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0 -146.167 146.167 180.0 33.833 -33.833 0.0 146.167 -146.167 180.0 -33.833 33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 -148.6884 148.6884 0.0 0.0 148.6884 -148.6884 0.0 146.1671 0.0 -146.167 -33.8329 180.0 33.833 -146.1671 0.0 146.167 33.8329 -180.0 -33.833 0.0 148.6884 -148.6884 0.0 0.0 -148.6884 148.6884 0.0 -146.1671 146.167 0.0 33.8329 -33.833 -180.0 146.1671 -146.167 0.0 -33.8329 33.833 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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" 288 153 437.1089407679 4 4.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 15 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01863 0.01901 0.02228 0.02228 0.02228 0.02604 0.02604 0.02629 0.02629 0.02682 0.02856 0.02856 0.02959 0.09261 0.09261 0.09646 0.09646 0.09888 0.10662 0.10662 0.12310 0.13835 0.13835 0.16000 0.16000 0.16000 0.17655 0.21182 0.21182 0.21759 0.21759 0.23497 0.25284 0.35807 0.35886 0.35886 0.36064 0.36064 0.36064 0.36064 0.36064 0.36375 0.40447 0.40447 0.44679 0.44937 0.44937 0.48736 1 2 0.00040012 0.00000019 0.00000031 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.05096 2.64917 2.64917 2.05028 3.01135 3.01135 2.05028 3.01135 3.01135 2.05096 2.64917 2.64917 2.05028 3.01135 2.05028 3.01135 2.05096 2.64917 2.64917 2.05028 2.05028 2.10751 2.10751 2.06817 2.11561 2.02953 2.02952 1.98999 1.98997 2.11561 2.02953 2.02952 1.98999 1.98997 2.10751 2.10751 2.06817 2.02952 1.98997 2.11561 2.02953 1.98999 2.02952 1.98997 2.11561 2.02953 1.98999 2.10751 2.10751 2.06817 2.02953 1.98999 2.02952 1.98997 2.11561 2.02953 1.98999 2.02952 1.98997 2.11561 0.00001 -2.55006 2.55002 -3.14158 0.59154 -0.59157 -0.00001 2.55006 -2.55002 3.14158 -0.59154 0.59157 0.00001 2.59225 -2.59226 -0.00003 0.00001 -2.59226 2.59225 -0.00003 -0.00001 -2.59225 2.59226 0.00003 -0.00001 2.59226 -2.59225 0.00003 2.55002 0.00001 -2.55006 -0.59157 -3.14158 0.59154 -2.55002 -0.00001 2.55006 0.59157 3.14158 -0.59154 0.00001 2.59225 -2.59226 -0.00003 -0.00001 -2.59225 2.59226 0.00003 -2.55006 2.55002 0.00001 0.59154 -0.59157 -3.14158 2.55006 -2.55002 -0.00001 -0.59154 0.59157 3.14158 -0.00013 0.00006 0.00006 -0.00004 -0.00040 -0.00040 -0.00004 -0.00040 -0.00040 -0.00013 0.00006 0.00006 -0.00004 -0.00040 -0.00004 -0.00040 -0.00013 0.00006 0.00006 -0.00004 -0.00004 0.00003 0.00003 -0.00007 -0.00008 0.00003 0.00003 0.00004 0.00004 -0.00008 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00003 -0.00007 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 -0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00021 0.00015 0.00015 -0.00005 -0.00077 -0.00077 -0.00005 -0.00077 -0.00077 -0.00021 0.00015 0.00015 -0.00005 -0.00077 -0.00005 -0.00077 -0.00021 0.00015 0.00015 -0.00005 -0.00005 0.00067 0.00067 -0.00134 -0.00103 0.00056 0.00055 0.00031 0.00030 -0.00103 0.00056 0.00055 0.00031 0.00030 0.00067 0.00067 -0.00134 0.00055 0.00030 -0.00103 0.00056 0.00031 0.00055 0.00030 -0.00103 0.00056 0.00031 0.00067 0.00067 -0.00134 0.00056 0.00031 0.00055 0.00030 -0.00103 0.00056 0.00031 0.00055 0.00030 -0.00103 -0.00000 0.00016 -0.00021 0.00001 0.00017 -0.00020 0.00000 -0.00016 0.00021 -0.00001 -0.00017 0.00020 0.00001 -0.00064 0.00063 -0.00002 0.00001 0.00063 -0.00064 -0.00002 -0.00001 0.00064 -0.00063 0.00002 -0.00001 -0.00063 0.00064 0.00002 -0.00021 -0.00000 0.00016 -0.00020 0.00001 0.00017 0.00021 0.00000 -0.00016 0.00020 -0.00001 -0.00017 0.00001 -0.00064 0.00063 -0.00002 -0.00001 0.00064 -0.00063 0.00002 0.00016 -0.00021 -0.00000 0.00017 -0.00020 0.00001 -0.00016 0.00021 0.00000 -0.00017 0.00020 -0.00001 -0.00028 0.00026 0.00026 -0.00001 -0.00162 -0.00162 -0.00001 -0.00162 -0.00162 -0.00028 0.00026 0.00026 -0.00001 -0.00162 -0.00001 -0.00162 -0.00028 0.00026 0.00026 -0.00001 -0.00001 -0.00021 -0.00021 0.00041 -0.00013 -0.00018 -0.00017 0.00027 0.00030 -0.00013 -0.00018 -0.00017 0.00027 0.00030 -0.00021 -0.00021 0.00041 -0.00017 0.00030 -0.00013 -0.00018 0.00027 -0.00017 0.00030 -0.00013 -0.00018 0.00027 -0.00021 -0.00021 0.00041 -0.00018 0.00027 -0.00017 0.00030 -0.00013 -0.00018 0.00027 -0.00017 0.00030 -0.00013 -0.00001 -0.00003 0.00009 -0.00002 -0.00004 0.00008 0.00001 0.00003 -0.00009 0.00002 0.00004 -0.00008 -0.00002 -0.00006 0.00009 0.00005 -0.00002 0.00009 -0.00006 0.00005 0.00002 0.00006 -0.00009 -0.00005 0.00002 -0.00009 0.00006 -0.00005 0.00009 -0.00001 -0.00003 0.00008 -0.00002 -0.00004 -0.00009 0.00001 0.00003 -0.00008 0.00002 0.00004 -0.00002 -0.00006 0.00009 0.00005 0.00002 0.00006 -0.00009 -0.00005 -0.00003 0.00009 -0.00001 -0.00004 0.00008 -0.00002 0.00003 -0.00009 0.00001 0.00004 -0.00008 0.00002 -0.00049 0.00041 0.00041 -0.00006 -0.00239 -0.00239 -0.00006 -0.00239 -0.00239 -0.00049 0.00041 0.00041 -0.00006 -0.00239 -0.00006 -0.00239 -0.00049 0.00041 0.00041 -0.00006 -0.00006 0.00046 0.00046 -0.00093 -0.00117 0.00038 0.00039 0.00058 0.00059 -0.00117 0.00038 0.00039 0.00058 0.00059 0.00046 0.00046 -0.00093 0.00039 0.00059 -0.00117 0.00038 0.00058 0.00039 0.00059 -0.00117 0.00038 0.00058 0.00046 0.00046 -0.00093 0.00038 0.00058 0.00039 0.00059 -0.00117 0.00038 0.00058 0.00039 0.00059 -0.00117 -0.00001 0.00013 -0.00012 -0.00001 0.00014 -0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00014 0.00012 -0.00001 -0.00070 0.00072 0.00003 -0.00001 0.00072 -0.00070 0.00003 0.00001 0.00070 -0.00072 -0.00003 0.00001 -0.00072 0.00070 -0.00003 -0.00012 -0.00001 0.00013 -0.00012 -0.00001 0.00014 0.00012 0.00001 -0.00013 0.00012 0.00001 -0.00014 -0.00001 -0.00070 0.00072 0.00003 0.00001 0.00070 -0.00072 -0.00003 0.00013 -0.00012 -0.00001 0.00014 -0.00012 -0.00001 -0.00013 0.00012 0.00001 -0.00014 0.00012 0.00001 2.05046 2.64958 2.64958 2.05022 3.00896 3.00896 2.05022 3.00896 3.00896 2.05046 2.64958 2.64958 2.05022 3.00896 2.05022 3.00896 2.05046 2.64958 2.64958 2.05022 2.05022 2.10797 2.10797 2.06724 2.11445 2.02991 2.02991 1.99057 1.99057 2.11445 2.02991 2.02991 1.99057 1.99057 2.10797 2.10797 2.06724 2.02991 1.99057 2.11445 2.02991 1.99057 2.02991 1.99057 2.11445 2.02991 1.99057 2.10797 2.10797 2.06724 2.02991 1.99057 2.02991 1.99057 2.11445 2.02991 1.99057 2.02991 1.99057 2.11445 -0.00001 -2.54992 2.54990 3.14159 0.59168 -0.59169 0.00001 2.54992 -2.54990 -3.14159 -0.59168 0.59169 0.00001 2.59155 -2.59154 -0.00000 0.00001 -2.59154 2.59155 -0.00000 -0.00001 -2.59155 2.59154 0.00000 -0.00001 2.59154 -2.59155 0.00000 2.54990 -0.00001 -2.54992 -0.59169 3.14159 0.59168 -2.54990 0.00001 2.54992 0.59169 -3.14159 -0.59168 0.00001 2.59155 -2.59154 -0.00000 -0.00001 -2.59155 2.59154 0.00000 -2.54992 2.54990 -0.00001 0.59168 -0.59169 3.14159 2.54992 -2.54990 0.00001 -0.59168 0.59169 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000097 0.001379 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.850949e-06 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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0853 1.4019 1.4019 1.085 1.5935 1.5935 1.085 1.5935 1.5935 1.0853 1.4019 1.4019 1.085 1.5935 1.085 1.5935 1.0853 1.4019 1.4019 1.085 1.085 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7514 120.7514 118.4973 121.2157 116.2836 116.2831 114.0179 114.0169 121.2157 116.2836 116.2831 114.0179 114.0169 120.7514 120.7514 118.4973 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 120.7514 120.7514 118.4973 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 0.0003 -146.1075 146.1052 180.0006 33.8928 -33.8945 -0.0003 146.1075 -146.1052 -180.0006 -33.8928 33.8945 0.0008 148.5249 -148.5258 -0.0016 0.0008 -148.5258 148.5249 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -0.0008 148.5258 -148.5249 0.0016 146.1052 0.0003 -146.1075 -33.8945 180.0006 33.8928 -146.1052 -0.0003 146.1075 33.8945 -180.0006 -33.8928 0.0008 148.5249 -148.5258 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -146.1075 146.1052 0.0003 33.8928 -33.8945 180.0006 146.1075 -146.1052 -0.0003 -33.8928 33.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6256,0;0,2.7065,0;0,.9197,1.1969;0,.9197,-1.1969;0,1.4263,-2.15;0,1.4263,2.15;1.4078,-.8128,0;2.3439,-1.3532,0;.7965,-.4599,1.1969;.7965,-.4599,-1.1969;1.2352,-.7132,-2.15;1.2352,-.7132,2.15;-1.4078,-.8128,0;-2.3439,-1.3532,0;-.7965,-.4599,1.1969;-.7965,-.4599,-1.1969;-1.2352,-.7132,-2.15;-1.2352,-.7132,2.15; 0.000000 1.080895 0.000000 1.389506 2.150574 0.000000 1.389506 2.150574 2.393740 0.000000 2.159246 2.502285 3.385026 1.079426 0.000000 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 2.815571 3.790381 2.532967 2.532967 3.408528 3.408528 0.000000 3.790381 4.687736 3.477430 3.477430 4.224008 4.224008 1.080896 0.000000 2.532967 3.477429 1.592996 2.875348 3.923495 2.258445 1.389506 2.150574 0.000000 2.532967 3.477429 2.875348 1.592996 2.258445 3.923495 1.389506 2.150574 2.393740 0.000000 3.408529 4.224008 3.923495 2.258445 2.470448 4.959202 2.159246 2.502285 3.385026 1.079426 0.000000 3.408529 4.224008 2.258445 3.923495 4.959202 2.470448 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 2.815571 3.790381 2.532967 2.532967 3.408528 3.408528 2.815570 3.790380 2.532966 2.532966 3.408528 3.408528 0.000000 3.790381 4.687736 3.477430 3.477430 4.224008 4.224008 3.790380 4.687736 3.477429 3.477429 4.224007 4.224007 1.080896 0.000000 2.532967 3.477429 1.592996 2.875348 3.923495 2.258445 2.532966 3.477429 1.592996 2.875348 3.923495 2.258445 1.389506 2.150574 0.000000 2.532967 3.477429 2.875348 1.592996 2.258445 3.923495 2.532966 3.477429 2.875348 1.592996 2.258445 3.923495 1.389506 2.150574 2.393740 0.000000 3.408529 4.224008 3.923495 2.258445 2.470448 4.959202 3.408528 4.224007 3.923495 2.258445 2.470448 4.959202 2.159246 2.502285 3.385026 1.079426 0.000000 3.408529 4.224008 2.258445 3.923495 4.959202 2.470448 3.408528 4.224007 2.258445 3.923495 4.959202 2.470448 2.159246 2.502285 1.079426 3.385026 4.300066 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6256,0,0;-2.7065,0,0;-.9197,0,1.1969;-.9197,0,-1.1969;-1.4263,0,-2.15;-1.4263,0,2.15;.8128,1.4078,0;1.3532,2.3439,0;.4599,.7965,1.1969;.4599,.7965,-1.1969;.7132,1.2352,-2.15;.7132,1.2352,2.15;.8128,-1.4078,0;1.3532,-2.3439,0;.4599,-.7965,1.1969;.4599,-.7965,-1.1969;.7132,-1.2352,-2.15;.7132,-1.2352,2.15; 2.6531711 2.2328974 2.2328974 -10.28661 -10.28661 -10.28645 -10.28645 -10.28644 -10.28644 -10.26442 -10.26442 -10.26440 -1.09094 -0.99890 -0.93120 -0.93120 -0.82092 -0.78928 -0.78928 -0.71878 -0.66117 -0.66117 -0.65602 -0.62583 -0.61921 -0.61921 -0.54513 -0.53653 -0.53653 -0.52947 -0.52947 -0.47359 -0.47359 -0.38221 -0.23883 -0.23883 -0.11472 -0.09780 -0.05851 -0.04152 -0.04152 -0.02783 -0.02783 -0.01183 0.02235 0.02235 0.04457 0.05219 0.05219 0.05702 0.05702 0.07454 0.08059 0.21430 0.21430 0.24710 0.24710 0.27333 0.32634 0.33383 0.35063 0.35063 0.37108 0.37108 0.39976 0.39976 0.45577 0.45577 0.47015 0.47019 0.47266 0.47266 0.47490 0.52702 0.61495 0.61529 0.61529 0.65151 0.65400 0.65400 0.66841 0.67383 0.67383 0.68135 0.68135 0.68288 0.70917 0.70917 0.75904 0.81322 0.81322 0.82144 0.92438 0.92438 1.09150 1.14228 1.14228 1.15578 1.15578 1.18392 1.32248 1.32299 1.32459 1.32459 1.35412 1.35450 1.35450 1.51546 1.53739 1.53739 1.60403 1.60403 1.60641 1.60641 1.65727 1.72749 1.83752 1.83752 1.86421 1.86421 1.87792 1.87890 1.87890 1.92748 2.01667 2.01667 2.05587 2.05587 2.17644 2.17982 2.22845 2.24814 2.24814 2.32738 2.32738 2.34169 2.34169 2.38310 2.45125 2.46224 2.46224 2.49228 2.62110 2.68767 2.68767 2.90437 2.90437 3.93163 4.02208 4.03380 4.03380 4.16260 4.25493 4.25493 4.41178 4.41178 1-A'. -0.0000 0.0000 -0.0000 0.0000 -41.8626 -41.8626 -33.8956 -0.0000 0.0000 0.0000 -2.6557 -2.6557 5.3114 -0.0000 0.0000 0.0000 -16.2560 0.0000 -0.0000 16.2560 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -261.3519 -261.3519 -316.1530 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -87.1173 -102.5659 -102.5659 0.0000 -0.0000 -0.0000 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6368,0;0,2.7222,0;0,.92,1.2048;0,.92,-1.2048;0,1.4299,-2.1624;0,1.4299,2.1624;1.4175,-.8184,0;2.3575,-1.3611,0;.7968,-.46,1.2048;.7968,-.46,-1.2048;1.2384,-.715,-2.1624;1.2384,-.715,2.1624;-1.4175,-.8184,0;-2.3574,-1.3611,0;-.7968,-.46,1.2048;-.7968,-.46,-1.2048;-1.2384,-.715,-2.1624;-1.2384,-.715,2.1624; 0.000000 1.085319 0.000000 1.401881 2.167742 0.000000 1.401881 2.167742 2.409537 0.000000 2.172316 2.519119 3.405600 1.084964 0.000000 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 2.835074 3.813798 2.546185 2.546185 3.426469 3.426469 0.000000 3.813788 4.714902 3.494630 3.494630 4.245410 4.245410 1.085319 0.000000 2.546191 3.494643 1.593539 2.888812 3.942703 2.263612 1.401881 2.167742 0.000000 2.546191 3.494643 2.888812 1.593539 2.263612 3.942703 1.401881 2.167742 2.409537 0.000000 3.426463 4.245408 3.942696 2.263600 2.476730 4.983854 2.172316 2.519119 3.405600 1.084964 0.000000 3.426463 4.245408 2.263600 3.942696 4.983854 2.476730 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 2.835074 3.813788 2.546191 2.546191 3.426463 3.426463 2.835074 3.813798 2.546185 2.546185 3.426469 3.426469 0.000000 3.813798 4.714902 3.494643 3.494643 4.245408 4.245408 3.813788 4.714902 3.494630 3.494630 4.245410 4.245410 1.085319 0.000000 2.546185 3.494630 1.593539 2.888812 3.942696 2.263600 2.546191 3.494643 1.593539 2.888812 3.942703 2.263612 1.401881 2.167742 0.000000 2.546185 3.494630 2.888812 1.593539 2.263600 3.942696 2.546191 3.494643 2.888812 1.593539 2.263612 3.942703 1.401881 2.167742 2.409537 0.000000 3.426469 4.245410 3.942703 2.263612 2.476730 4.983854 3.426463 4.245408 3.942696 2.263600 2.476730 4.983854 2.172316 2.519119 3.405600 1.084964 0.000000 3.426469 4.245410 2.263612 3.942703 4.983854 2.476730 3.426463 4.245408 2.263600 3.942696 4.983854 2.476730 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.8184,1.4175,0;1.361,2.3575,0;.46,.7968,1.2048;.46,.7968,-1.2048;.715,1.2384,-2.1624;.715,1.2384,2.1624;.8184,-1.4175,0;1.3611,-2.3574,0;.46,-.7968,1.2048;.46,-.7968,-1.2048;.715,-1.2384,-2.1624;.715,-1.2384,2.1624;-1.6368,0,0;-2.7222,0,0;-.92,0,1.2048;-.92,0,-1.2048;-1.4299,0,-2.1624;-1.4299,0,2.1624; 2.6299197 2.2081997 2.2081997 = 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 2119 and IRadAn= 5 diagonalized for initial guess. : IExCor= 2119 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(E')|(E')|(A")|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(A")|(E')|(E')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A")|(A')|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A')|(A")|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A")|(E')|(E')|(A')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(E')|(E') 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 -0.000003326 0.009387956 0.000000000 -0.000000247 0.003255643 0.000000000 -0.000006184 -0.006839407 0.005676208 -0.000006184 -0.006839407 -0.005676208 -0.000000827 0.001898550 -0.003366026 -0.000000827 0.001898550 0.003366026 0.008131872 -0.004691098 0.000000000 0.002819593 -0.001627608 0.000000000 -0.005920008 0.003425059 0.005676208 -0.005920008 0.003425059 -0.005676208 0.001644606 -0.000948559 -0.003366026 0.001644606 -0.000948559 0.003366026 -0.008128545 -0.004696859 0.000000000 -0.002819346 -0.001628036 -0.000000000 0.005926192 0.003414348 0.005676208 0.005926192 0.003414348 -0.005676208 -0.001643779 -0.000949991 -0.003366026 -0.001643779 -0.000949991 0.003366026 0.009387956 0.003990238 7 -347.913476291 PT350.900S Fri Mar 1 12:56:57 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 H C C H H C H C C H H C H C C H H 0.087887 0.240473 -0.248463 -0.248463 0.250950 0.250950 0.087887 0.240473 -0.248463 -0.248463 0.250950 0.250950 0.087887 0.240473 -0.248463 -0.248463 0.250950 0.250950 1.00000 -10.28809 -10.28809 -10.28794 -10.28794 -10.28793 -10.28793 -10.26759 -10.26759 -10.26757 -1.08638 -0.99750 -0.92678 -0.92678 -0.81939 -0.78608 -0.78608 -0.71534 -0.66054 -0.66054 -0.65335 -0.62380 -0.61594 -0.61594 -0.54622 -0.53366 -0.53366 -0.52739 -0.52739 -0.47299 -0.47299 -0.38006 -0.24115 -0.24115 -0.11552 -0.09709 -0.06010 -0.04179 -0.04179 -0.02888 -0.02888 -0.01548 0.01975 0.01975 0.04105 0.05121 0.05121 0.05536 0.05536 0.07056 0.07465 0.21067 0.21067 0.24014 0.24014 0.27612 0.32847 0.33219 0.35029 0.35029 0.37022 0.37022 0.40141 0.40141 0.45005 0.45005 0.46325 0.47009 0.47009 0.47277 0.47278 0.52699 0.61312 0.61312 0.61405 0.64812 0.65169 0.65169 0.66486 0.67378 0.67378 0.67520 0.67520 0.67934 0.70725 0.70725 0.75532 0.81108 0.81108 0.81868 0.92126 0.92126 1.08578 1.13756 1.13756 1.15425 1.15425 1.18102 1.31610 1.31798 1.31798 1.32251 1.35078 1.35491 1.35491 1.50644 1.53293 1.53293 1.59851 1.59851 1.60109 1.60109 1.64621 1.71225 1.82820 1.82820 1.85721 1.85721 1.87024 1.87751 1.87751 1.91455 2.00094 2.00094 2.03920 2.03920 2.16795 2.17311 2.22065 2.24385 2.24385 2.31394 2.31394 2.33250 2.33250 2.36224 2.45038 2.45478 2.45478 2.47935 2.60881 2.67613 2.67613 2.88026 2.88026 3.91229 4.01875 4.02677 4.02677 4.16003 4.25316 4.25316 4.40657 4.40657 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.0000 0.0000 -41.8486 -41.8486 -33.8297 -0.0000 -0.0000 -0.0000 -2.6729 -2.6729 5.3459 -0.0000 -0.0000 -0.0000 -16.6271 0.0006 0.0000 16.6271 -0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -263.0634 -263.0634 -319.5037 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -87.6878 -103.7645 -103.7645 -0.0000 -0.0000 -0.0000 (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(A')|(E')|(E')|(A")|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A')|(A")|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E') (A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') 0 1-A' -347.9134763 5.44E-9 3.131E-4 -1.987266,-1.987266,3.974532,0.,0.,0. C03H [SGH(C3H3),X(C6H6)] 0. 0. 0. 0.000000711 0.000389909 -0.000000000 0.000000243 -0.000133520 0.000000000 -0.000002446 -0.000883519 0.000075899 -0.000002446 -0.000883519 -0.000075899 0.000000929 0.000070595 0.000077246 0.000000929 0.000070595 -0.000077246 0.000337316 -0.000195570 -0.000000000 -0.000115753 0.000066550 -0.000000000 -0.000763926 0.000443878 0.000075899 -0.000763926 0.000443878 -0.000075899 0.000060673 -0.000036102 0.000077246 0.000060673 -0.000036102 -0.000077246 -0.000338027 -0.000194339 -0.000000000 0.000115511 0.000066970 -0.000000000 0.000766373 0.000439641 0.000075899 0.000766373 0.000439641 -0.000075899 -0.000061602 -0.000034493 0.000077246 -0.000061602 -0.000034493 -0.000077246 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6368,0;0,2.7222,0;0,.92,1.2048;0,.92,-1.2048;0,1.4299,-2.1624;0,1.4299,2.1624;1.4175,-.8184,0;2.3575,-1.3611,0;.7968,-.46,1.2048;.7968,-.46,-1.2048;1.2384,-.715,-2.1624;1.2384,-.715,2.1624;-1.4175,-.8184,0;-2.3574,-1.3611,0;-.7968,-.46,1.2048;-.7968,-.46,-1.2048;-1.2384,-.715,-2.1624;-1.2384,-.715,2.1624; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 9 C3H[SGH(C3H3),X(C6H6)] RO3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RO3LYP/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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6368,0;0,2.7222,0;0,.92,1.2048;0,.92,-1.2048;0,1.4299,-2.1624;0,1.4299,2.1624;1.4175,-.8184,0;2.3575,-1.3611,0;.7968,-.46,1.2048;.7968,-.46,-1.2048;1.2384,-.715,-2.1624;1.2384,-.715,2.1624;-1.4175,-.8184,0;-2.3574,-1.3611,0;-.7968,-.46,1.2048;-.7968,-.46,-1.2048;-1.2384,-.715,-2.1624;-1.2384,-.715,2.1624; 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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0853 1.4019 1.4019 1.085 1.5935 1.5935 1.085 1.5935 1.5935 1.0853 1.4019 1.4019 1.085 1.5935 1.085 1.5935 1.0853 1.4019 1.4019 1.085 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7514 120.7514 118.4973 121.2157 116.2836 116.2831 114.0179 114.0169 121.2157 116.2836 116.2831 114.0179 114.0169 120.7514 120.7514 118.4973 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 120.7514 120.7514 118.4973 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0003 -146.1075 146.1052 -179.9994 33.8928 -33.8945 -0.0003 146.1075 -146.1052 179.9994 -33.8928 33.8945 0.0008 148.5249 -148.5258 -0.0016 0.0008 -148.5258 148.5249 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -0.0008 148.5258 -148.5249 0.0016 146.1052 0.0003 -146.1075 -33.8945 -179.9994 33.8928 -146.1052 -0.0003 146.1075 33.8945 179.9994 -33.8928 0.0008 148.5249 -148.5258 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -146.1075 146.1052 0.0003 33.8928 -33.8945 -179.9994 146.1075 -146.1052 -0.0003 -33.8928 33.8945 179.9994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00878 0.00883 0.00883 0.01133 0.01133 0.01624 0.01785 0.01785 0.01880 0.02081 0.02325 0.02632 0.02632 0.03882 0.03882 0.05621 0.05621 0.06152 0.06152 0.06340 0.07437 0.09909 0.09909 0.10702 0.10702 0.11015 0.14383 0.14491 0.14491 0.14620 0.19432 0.19432 0.22923 0.32495 0.36088 0.36088 0.36770 0.36770 0.36860 0.36860 0.36926 0.36971 0.37014 0.37666 0.37666 0.39933 0.39933 0.47545 Angle between quadratic step and forces= 24.85 degrees. 1 2 0.00044599 0.00000027 0.00000025 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.05096 2.64917 2.64917 2.05028 3.01135 3.01135 2.05028 3.01135 3.01135 2.05096 2.64917 2.64917 2.05028 3.01135 2.05028 3.01135 2.05096 2.64917 2.64917 2.05028 2.05028 2.10751 2.10751 2.06817 2.11561 2.02953 2.02952 1.98999 1.98997 2.11561 2.02953 2.02952 1.98999 1.98997 2.10751 2.10751 2.06817 2.02952 1.98997 2.11561 2.02953 1.98999 2.02952 1.98997 2.11561 2.02953 1.98999 2.10751 2.10751 2.06817 2.02953 1.98999 2.02952 1.98997 2.11561 2.02953 1.98999 2.02952 1.98997 2.11561 0.00001 -2.55006 2.55002 -3.14158 0.59154 -0.59157 -0.00001 2.55006 -2.55002 3.14158 -0.59154 0.59157 0.00001 2.59225 -2.59226 -0.00003 0.00001 -2.59226 2.59225 -0.00003 -0.00001 -2.59225 2.59226 0.00003 -0.00001 2.59226 -2.59225 0.00003 2.55002 0.00001 -2.55006 -0.59157 -3.14158 0.59154 -2.55002 -0.00001 2.55006 0.59157 3.14158 -0.59154 0.00001 2.59225 -2.59226 -0.00003 -0.00001 -2.59225 2.59226 0.00003 -2.55006 2.55002 0.00001 0.59154 -0.59157 -3.14158 2.55006 -2.55002 -0.00001 -0.59154 0.59157 3.14158 -0.00013 0.00006 0.00006 -0.00004 -0.00040 -0.00040 -0.00004 -0.00040 -0.00040 -0.00013 0.00006 0.00006 -0.00004 -0.00040 -0.00004 -0.00040 -0.00013 0.00006 0.00006 -0.00004 -0.00004 0.00003 0.00003 -0.00007 -0.00008 0.00003 0.00003 0.00004 0.00004 -0.00008 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00003 -0.00007 0.00003 0.00004 0.00003 0.00004 -0.00008 0.00003 0.00004 0.00003 0.00004 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00005 0.00000 -0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00044 0.00044 -0.00004 -0.00255 -0.00255 -0.00004 -0.00255 -0.00255 -0.00042 0.00044 0.00044 -0.00004 -0.00255 -0.00004 -0.00255 -0.00042 0.00044 0.00044 -0.00004 -0.00004 0.00040 0.00040 -0.00080 -0.00139 0.00033 0.00034 0.00082 0.00084 -0.00139 0.00033 0.00034 0.00082 0.00084 0.00040 0.00040 -0.00080 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00040 0.00040 -0.00080 0.00033 0.00082 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00034 0.00084 -0.00139 -0.00001 0.00013 -0.00009 -0.00001 0.00013 -0.00010 0.00001 -0.00013 0.00009 0.00001 -0.00013 0.00010 -0.00001 -0.00084 0.00085 0.00003 -0.00001 0.00085 -0.00084 0.00003 0.00001 0.00084 -0.00085 -0.00003 0.00001 -0.00085 0.00084 -0.00003 -0.00009 -0.00001 0.00013 -0.00010 -0.00001 0.00013 0.00009 0.00001 -0.00013 0.00010 0.00001 -0.00013 -0.00001 -0.00084 0.00085 0.00003 0.00001 0.00084 -0.00085 -0.00003 0.00013 -0.00009 -0.00001 0.00013 -0.00010 -0.00001 -0.00013 0.00009 0.00001 -0.00013 0.00010 0.00001 -0.00042 0.00044 0.00044 -0.00004 -0.00255 -0.00255 -0.00004 -0.00255 -0.00255 -0.00042 0.00044 0.00044 -0.00004 -0.00255 -0.00004 -0.00255 -0.00042 0.00044 0.00044 -0.00004 -0.00004 0.00040 0.00040 -0.00080 -0.00139 0.00033 0.00034 0.00082 0.00084 -0.00139 0.00033 0.00034 0.00082 0.00084 0.00040 0.00040 -0.00080 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00040 0.00040 -0.00080 0.00033 0.00082 0.00034 0.00084 -0.00139 0.00033 0.00082 0.00034 0.00084 -0.00139 -0.00001 0.00013 -0.00009 -0.00001 0.00013 -0.00010 0.00001 -0.00013 0.00009 0.00001 -0.00013 0.00010 -0.00001 -0.00084 0.00085 0.00003 -0.00001 0.00085 -0.00084 0.00003 0.00001 0.00084 -0.00085 -0.00003 0.00001 -0.00085 0.00084 -0.00003 -0.00009 -0.00001 0.00013 -0.00010 -0.00001 0.00013 0.00009 0.00001 -0.00013 0.00010 0.00001 -0.00013 -0.00001 -0.00084 0.00085 0.00003 0.00001 0.00084 -0.00085 -0.00003 0.00013 -0.00009 -0.00001 0.00013 -0.00010 -0.00001 -0.00013 0.00009 0.00001 -0.00013 0.00010 0.00001 2.05053 2.64961 2.64961 2.05024 3.00880 3.00880 2.05024 3.00880 3.00880 2.05053 2.64961 2.64961 2.05024 3.00880 2.05024 3.00880 2.05053 2.64961 2.64961 2.05024 2.05024 2.10791 2.10791 2.06737 2.11422 2.02986 2.02986 1.99081 1.99081 2.11422 2.02986 2.02986 1.99081 1.99081 2.10791 2.10791 2.06737 2.02986 1.99081 2.11422 2.02986 1.99081 2.02986 1.99081 2.11422 2.02986 1.99081 2.10791 2.10791 2.06737 2.02986 1.99081 2.02986 1.99081 2.11422 2.02986 1.99081 2.02986 1.99081 2.11422 -0.00000 -2.54993 2.54993 3.14159 0.59167 -0.59167 0.00000 2.54993 -2.54993 -3.14159 -0.59167 0.59167 0.00000 2.59141 -2.59141 0.00000 0.00000 -2.59141 2.59141 0.00000 -0.00000 -2.59141 2.59141 -0.00000 -0.00000 2.59141 -2.59141 -0.00000 2.54993 -0.00000 -2.54993 -0.59167 3.14159 0.59167 -2.54993 0.00000 2.54993 0.59167 -3.14159 -0.59167 0.00000 2.59141 -2.59141 0.00000 -0.00000 -2.59141 2.59141 -0.00000 -2.54993 2.54993 -0.00000 0.59167 -0.59167 3.14159 2.54993 -2.54993 0.00000 -0.59167 0.59167 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000097 0.001473 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.153674e-06 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 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0853 1.4019 1.4019 1.085 1.5935 1.5935 1.085 1.5935 1.5935 1.0853 1.4019 1.4019 1.085 1.5935 1.085 1.5935 1.0853 1.4019 1.4019 1.085 1.085 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.7514 120.7514 118.4973 121.2157 116.2836 116.2831 114.0179 114.0169 121.2157 116.2836 116.2831 114.0179 114.0169 120.7514 120.7514 118.4973 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 120.7514 120.7514 118.4973 116.2836 114.0179 116.2831 114.0169 121.2157 116.2836 114.0179 116.2831 114.0169 121.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 0.0003 -146.1075 146.1052 180.0006 33.8928 -33.8945 -0.0003 146.1075 -146.1052 -180.0006 -33.8928 33.8945 0.0008 148.5249 -148.5258 -0.0016 0.0008 -148.5258 148.5249 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -0.0008 148.5258 -148.5249 0.0016 146.1052 0.0003 -146.1075 -33.8945 180.0006 33.8928 -146.1052 -0.0003 146.1075 33.8945 -180.0006 -33.8928 0.0008 148.5249 -148.5258 -0.0016 -0.0008 -148.5249 148.5258 0.0016 -146.1075 146.1052 0.0003 33.8928 -33.8945 180.0006 146.1075 -146.1052 -0.0003 -33.8928 33.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 90 63 A' A" 90 63 A' A" 153 288 153 31 31 434.8694036856 18 18 4 4.00e+00 60 F 0.000000 1.085319 0.000000 1.401881 2.167742 0.000000 1.401881 2.167742 2.409537 0.000000 2.172316 2.519119 3.405600 1.084964 0.000000 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 2.835074 3.813798 2.546185 2.546185 3.426469 3.426469 0.000000 3.813788 4.714902 3.494630 3.494630 4.245410 4.245410 1.085319 0.000000 2.546191 3.494643 1.593539 2.888812 3.942703 2.263612 1.401881 2.167742 0.000000 2.546191 3.494643 2.888812 1.593539 2.263612 3.942703 1.401881 2.167742 2.409537 0.000000 3.426463 4.245408 3.942696 2.263600 2.476730 4.983854 2.172316 2.519119 3.405600 1.084964 0.000000 3.426463 4.245408 2.263600 3.942696 4.983854 2.476730 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 2.835074 3.813788 2.546191 2.546191 3.426463 3.426463 2.835074 3.813798 2.546185 2.546185 3.426469 3.426469 0.000000 3.813798 4.714902 3.494643 3.494643 4.245408 4.245408 3.813788 4.714902 3.494630 3.494630 4.245410 4.245410 1.085319 0.000000 2.546185 3.494630 1.593539 2.888812 3.942696 2.263600 2.546191 3.494643 1.593539 2.888812 3.942703 2.263612 1.401881 2.167742 0.000000 2.546185 3.494630 2.888812 1.593539 2.263600 3.942696 2.546191 3.494643 2.888812 1.593539 2.263612 3.942703 1.401881 2.167742 2.409537 0.000000 3.426469 4.245410 3.942703 2.263612 2.476730 4.983854 3.426463 4.245408 3.942696 2.263600 2.476730 4.983854 2.172316 2.519119 3.405600 1.084964 0.000000 3.426469 4.245410 2.263612 3.942703 4.983854 2.476730 3.426463 4.245408 2.263600 3.942696 4.983854 2.476730 2.172316 2.519119 1.084964 3.405600 4.324883 0.000000 C9H9(1+) C3H 6 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;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.8184,1.4175,0;1.361,2.3575,0;.46,.7968,1.2048;.46,.7968,-1.2048;.715,1.2384,-2.1624;.715,1.2384,2.1624;.8184,-1.4175,0;1.3611,-2.3574,0;.46,-.7968,1.2048;.46,-.7968,-1.2048;.715,-1.2384,-2.1624;.715,-1.2384,2.1624;-1.6368,0,0;-2.7222,0,0;-.92,0,1.2048;-.92,0,-1.2048;-1.4299,0,-2.1624;-1.4299,0,2.1624; 2.6299197 2.2081997 2.2081997 (A')|(A")|(E')|(E')|(E")|(E")|(E')|(E')|(A')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(A')|(E')|(E')|(A")|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(E")|(E")|(A') (E')|(E')|(A')|(A")|(A")|(E')|(E')|(E")|(E")|(A')|(E')|(E')|(A')|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(E")|(E")|(A")|(A')|(A')|(E')|(E')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(E')|(E')|(A')|(A")|(A")|(E')|(E')|(A')|(A")|(E")|(E")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(A')|(E")|(E")|(A")|(E')|(E')|(E")|(E")|(A')|(A')|(E')|(E')|(A")|(A')|(E")|(E")|(A")|(E')|(E')|(E')|(E')|(E")|(E")|(A")|(A')|(E')|(E')|(E")|(E")|(A")|(E')|(E')|(A')|(E')|(E')|(E")|(E")|(A')|(A")|(A')|(E")|(E")|(E")|(E")|(E')|(E')|(A')|(A')|(E')|(E')|(A")|(A")|(E")|(E")|(E')|(E')|(A')|(A")|(E')|(E')|(A')|(E")|(E")|(E')|(E') 1 -347.913476291 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=120187986. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D+02 9.92D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 6.84D+01 2.48D+00. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.98D+00 3.32D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 6.10D-02 3.65D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.25D-04 5.53D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.49D-06 4.19D-04. 15 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 2.12D-08 1.77D-05. 6 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 2.47D-10 2.94D-06. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D-12 2.79D-07. 1 vectors produced by pass 9 Test12= 2.52D-14 6.67D-09 XBig12= 4.04D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 115 with 15 vectors. Isotropic polarizability for W= 0.000000 78.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT438.900S Fri Mar 1 12:57:07 2024 -10.28809 -10.28809 -10.28794 -10.28794 -10.28793 -10.28793 -10.26759 -10.26759 -10.26757 -1.08638 -0.99750 -0.92678 -0.92678 -0.81939 -0.78608 -0.78608 -0.71534 -0.66054 -0.66054 -0.65335 -0.62380 -0.61594 -0.61594 -0.54622 -0.53366 -0.53366 -0.52739 -0.52739 -0.47299 -0.47299 -0.38006 -0.24115 -0.24115 -0.11552 -0.09709 -0.06010 -0.04179 -0.04179 -0.02888 -0.02888 -0.01548 0.01975 0.01975 0.04105 0.05121 0.05121 0.05536 0.05536 0.07056 0.07465 0.21067 0.21067 0.24014 0.24014 0.27612 0.32847 0.33219 0.35029 0.35029 0.37022 0.37022 0.40141 0.40141 0.45005 0.45005 0.46325 0.47009 0.47009 0.47277 0.47278 0.52699 0.61312 0.61312 0.61405 0.64812 0.65169 0.65169 0.66486 0.67378 0.67378 0.67520 0.67520 0.67934 0.70725 0.70725 0.75532 0.81108 0.81108 0.81868 0.92126 0.92126 1.08578 1.13756 1.13756 1.15425 1.15425 1.18102 1.31610 1.31798 1.31798 1.32251 1.35078 1.35491 1.35491 1.50644 1.53293 1.53293 1.59851 1.59851 1.60109 1.60109 1.64621 1.71225 1.82820 1.82820 1.85721 1.85721 1.87024 1.87751 1.87751 1.91455 2.00094 2.00094 2.03920 2.03920 2.16795 2.17311 2.22065 2.24385 2.24385 2.31394 2.31394 2.33250 2.33250 2.36224 2.45038 2.45478 2.45478 2.47935 2.60881 2.67613 2.67613 2.88026 2.88026 3.91229 4.01875 4.02677 4.02677 4.16003 4.25316 4.25316 4.40657 4.40657 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 0.080755 0.241182 -0.245618 -0.245618 0.251316 0.251316 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.321937 0.005698 0.005698 0.321937 0.005698 0.005698 0.321937 0.005698 0.005698 1.00000 75.149 0.000 75.149 0.000 0.000 86.327 156.196 -0.000 156.196 -0.000 -0.000 165.192 -4.2016 -4.2016 -0.0087 -0.0086 -0.0014 10.0784 377.8670 407.2093 407.2093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A"|E"|E"|E'|E'|E"|E"|E'|E'|A'|A'|E'|E'|A'|A"|A'|E'|E'|E"|E"|E'|E'|A"|A'|E'|E'|E"|E"|A"|A'|A"|E"|E"|A'|E'|E'|A"|E"|E"|E'|E'|E"|E"|A'|A"|E'|E'|A' 377.8670 407.2090 407.2090 491.3229 491.3229 548.6721 548.6721 575.2256 575.2256 590.9368 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