Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 23-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 35 35 185 (5D, 7F) def2SVP 28 28 CS[SG(C3HN),X(C6H8)] CS[SG(C3HN),X(C6H8)] RwB97XD def2SVP FOpt #opt freq wb97xd scrf=(solvent=diethylether) def2svp 122.10300000000001 0 1 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1748,2.373,-1.0795;-.2751,1.3805,0;-.1748,2.373,1.0795;.2067,2.0562,-2.055;-.8893,3.2086,-1.1064;.2067,2.0562,2.055;-.8893,3.2086,1.1064;.8381,2.3585,0;-.1548,-.0917,0;-.1069,-.8046,1.2065;-.1069,-.8046,-1.2065;.0237,-2.1921,1.2041;-.1772,-.2704,2.1567;.0237,-2.1921,-1.2041;-.1772,-.2704,-2.1567;.0996,-2.8883,0;.0621,-2.733,2.1526;.0621,-2.733,-2.1526;.1985,-3.9763,0; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/PhNABB.log nprocshared=51 mem=300GB chk=PhNABB.chk # opt freq wb97xd scrf=(solvent=diethylether) def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 2 2 2 3 3 3 9 9 10 10 11 11 12 12 14 14 16 2 4 5 8 3 8 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.4698 1.0943 1.0997 1.4804 1.4698 1.4817 1.4771 1.0943 1.0997 1.4804 1.4023 1.4023 1.3936 1.0923 1.3936 1.0923 1.393 1.0926 1.393 1.0926 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 118.8815 119.1244 115.1294 114.1222 118.02 94.5199 131.87 131.87 126.6316 118.8815 119.1244 115.1294 114.1222 118.02 93.6408 120.634 120.634 118.725 120.528 119.837 119.6343 120.528 119.837 119.6343 120.2761 119.6531 120.0703 120.2761 119.6531 120.0703 119.6354 120.177 120.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 4 5 1 1 9 9 1 1 3 3 8 8 6 7 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 2 8 8 3 3 3 3 9 9 9 9 9 9 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 9 3 9 3 3 6 7 6 7 10 11 10 11 10 11 1 1 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 154.5744 -11.3451 -55.8259 138.2546 -161.8385 58.2215 -154.5744 55.8259 11.3451 -138.2546 170.9846 -9.992 9.992 -170.9846 90.4883 -90.4883 161.8385 -58.2215 -179.1801 1.1143 1.7781 -177.9275 179.1801 -1.1143 -1.7781 177.9275 -0.4166 179.8477 179.2896 -0.4461 0.4166 -179.8477 -179.2896 0.4461 -0.9735 -179.7915 178.7611 -0.0569 0.9735 179.7915 -178.7611 0.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 113 82 A' A" 106 79 A' A" 313 195 474.3533205978 12 2.51e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01070 0.01680 0.02068 0.02111 0.02121 0.02152 0.02176 0.02178 0.02179 0.02200 0.02830 0.03671 0.03749 0.03917 0.04786 0.05962 0.09265 0.12209 0.12345 0.15978 0.15999 0.16000 0.16000 0.16000 0.17989 0.19206 0.21999 0.22001 0.22971 0.23690 0.25000 0.28773 0.30228 0.33711 0.33800 0.33882 0.34319 0.34358 0.34518 0.34519 0.34529 0.34546 0.34548 0.34797 0.36700 0.41905 0.42011 0.45573 0.46162 0.46709 0.46783 -5.98673183e-06 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 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 2.78208 2.06714 2.07769 2.78369 2.78208 2.80263 2.79037 2.06714 2.07769 2.78369 2.64727 2.64727 2.63319 2.06355 2.63319 2.06355 2.63618 2.06388 2.63618 2.06388 2.06369 2.07976 2.07863 2.00783 1.98340 2.06351 1.65548 2.29696 2.29696 2.21654 2.07976 2.07863 2.00783 1.98340 2.06351 1.65422 2.10464 2.10464 2.07391 2.10432 2.09182 2.08703 2.10432 2.09182 2.08703 2.09821 2.08863 2.09634 2.09821 2.08863 2.09634 2.08725 2.09795 2.09795 2.66857 -0.21390 -0.99824 2.40247 -2.82633 1.02366 -2.66857 0.99824 0.21390 -2.40247 2.96884 -0.17570 0.17570 -2.96884 1.57227 -1.57227 2.82633 -1.02366 -3.12614 0.02142 0.01834 -3.11727 3.12614 -0.02142 -0.01834 3.11727 -0.00696 3.13934 3.12867 -0.00821 0.00696 -3.13934 -3.12867 0.00821 -0.00471 -3.13859 3.13215 -0.00173 0.00471 3.13859 -3.13215 0.00173 0.00020 0.00008 0.00005 -0.00044 0.00020 -0.00018 -0.00010 0.00008 0.00005 -0.00044 0.00006 0.00006 0.00000 0.00003 0.00000 0.00003 -0.00011 0.00002 -0.00011 0.00002 0.00002 -0.00016 0.00016 -0.00004 0.00008 0.00002 -0.00030 0.00015 0.00015 0.00019 -0.00016 0.00016 -0.00004 0.00008 0.00002 0.00020 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00008 -0.00005 -0.00004 0.00001 -0.00005 -0.00007 0.00005 -0.00008 0.00004 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00021 -0.00012 0.00024 -0.00137 0.00021 -0.00051 0.00020 -0.00012 0.00024 -0.00137 -0.00005 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00010 -0.00003 0.00010 -0.00003 -0.00003 -0.00085 -0.00003 0.00004 -0.00010 0.00119 -0.00198 0.00095 0.00095 -0.00026 -0.00085 -0.00003 0.00004 -0.00010 0.00119 -0.00075 0.00006 0.00006 -0.00011 0.00011 0.00003 -0.00014 0.00011 0.00003 -0.00014 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00008 0.00004 0.00004 0.00097 0.00121 -0.00078 -0.00054 -0.00056 -0.00202 -0.00097 0.00078 -0.00121 0.00054 0.00040 -0.00110 0.00110 -0.00040 0.00075 -0.00075 0.00056 0.00202 -0.00109 -0.00105 0.00039 0.00044 0.00109 0.00105 -0.00039 -0.00044 0.00024 -0.00023 0.00019 -0.00028 -0.00024 0.00023 -0.00019 0.00028 -0.00086 0.00029 -0.00039 0.00076 0.00086 -0.00029 0.00039 -0.00076 0.00082 0.00039 -0.00003 -0.00106 0.00082 0.00002 -0.00055 0.00039 -0.00003 -0.00106 0.00015 0.00015 -0.00001 0.00013 -0.00001 0.00013 -0.00030 0.00006 -0.00030 0.00006 0.00006 -0.00084 0.00055 -0.00053 0.00138 -0.00005 0.00040 -0.00032 -0.00032 0.00067 -0.00084 0.00055 -0.00053 0.00138 -0.00005 0.00187 -0.00003 -0.00003 0.00006 -0.00017 0.00007 0.00010 -0.00017 0.00007 0.00010 0.00009 0.00001 -0.00011 0.00009 0.00001 -0.00011 0.00009 -0.00005 -0.00005 0.00063 0.00156 -0.00121 -0.00028 0.00208 0.00121 -0.00063 0.00121 -0.00156 0.00028 -0.00052 -0.00064 0.00064 0.00052 0.00006 -0.00006 -0.00208 -0.00121 0.00027 -0.00006 0.00039 0.00006 -0.00027 0.00006 -0.00039 -0.00006 -0.00039 0.00010 -0.00007 0.00042 0.00039 -0.00010 0.00007 -0.00042 0.00039 0.00040 -0.00010 -0.00010 -0.00039 -0.00040 0.00010 0.00010 0.00102 0.00028 0.00021 -0.00243 0.00102 -0.00049 -0.00035 0.00028 0.00021 -0.00243 0.00010 0.00010 0.00000 0.00011 0.00000 0.00011 -0.00020 0.00003 -0.00020 0.00003 0.00003 -0.00169 0.00052 -0.00050 0.00128 0.00114 -0.00158 0.00063 0.00063 0.00041 -0.00169 0.00052 -0.00050 0.00128 0.00114 0.00112 0.00003 0.00003 -0.00006 -0.00006 0.00010 -0.00004 -0.00006 0.00010 -0.00004 0.00008 0.00010 -0.00018 0.00008 0.00010 -0.00018 0.00001 -0.00001 -0.00001 0.00160 0.00277 -0.00199 -0.00082 0.00153 -0.00081 -0.00160 0.00199 -0.00277 0.00082 -0.00012 -0.00174 0.00174 0.00012 0.00081 -0.00081 -0.00153 0.00081 -0.00082 -0.00110 0.00078 0.00050 0.00082 0.00110 -0.00078 -0.00050 -0.00016 -0.00013 0.00012 0.00015 0.00016 0.00013 -0.00012 -0.00015 -0.00047 0.00069 -0.00050 0.00067 0.00047 -0.00069 0.00050 -0.00067 2.78310 2.06741 2.07790 2.78127 2.78310 2.80214 2.79002 2.06741 2.07790 2.78127 2.64737 2.64737 2.63320 2.06366 2.63320 2.06366 2.63598 2.06391 2.63598 2.06391 2.06372 2.07806 2.07914 2.00733 1.98467 2.06465 1.65390 2.29759 2.29759 2.21695 2.07806 2.07914 2.00733 1.98467 2.06465 1.65534 2.10466 2.10466 2.07385 2.10426 2.09192 2.08699 2.10426 2.09192 2.08699 2.09829 2.08873 2.09616 2.09829 2.08873 2.09616 2.08726 2.09795 2.09795 2.67017 -0.21113 -1.00023 2.40165 -2.82480 1.02285 -2.67017 1.00023 0.21113 -2.40165 2.96872 -0.17745 0.17745 -2.96872 1.57308 -1.57308 2.82480 -1.02285 -3.12696 0.02032 0.01912 -3.11678 3.12696 -0.02032 -0.01912 3.11678 -0.00712 3.13921 3.12879 -0.00806 0.00712 -3.13921 -3.12879 0.00806 -0.00518 -3.13790 3.13165 -0.00107 0.00518 3.13790 -3.13165 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000099 0.001763 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.992235e-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 1 2 2 2 3 3 3 9 9 10 10 11 11 12 12 14 14 16 2 4 5 8 3 8 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.4722 1.0939 1.0995 1.4731 1.4722 1.4831 1.4766 1.0939 1.0995 1.4731 1.4009 1.4009 1.3934 1.092 1.3934 1.092 1.395 1.0922 1.395 1.0922 1.0921 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = -0.0001|-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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 119.1612 119.0964 115.04 113.6402 118.2305 94.8523 131.6062 131.6062 126.9987 119.1612 119.0964 115.04 113.6402 118.2305 94.78 120.5867 120.5867 118.8264 120.5684 119.8526 119.5781 120.5684 119.8526 119.5781 120.2186 119.6696 120.1113 120.2186 119.6696 120.1113 119.5906 120.2039 120.2039 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 4 4 5 5 4 5 1 1 9 9 1 1 3 3 8 8 6 7 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 2 8 8 3 3 3 3 9 9 9 9 9 9 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 3 9 3 9 3 3 6 7 6 7 10 11 10 11 10 11 1 1 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 152.898 -12.2556 -57.1951 137.6513 -161.9367 58.6514 -152.898 57.1951 12.2556 -137.6513 170.1018 -10.067 10.067 -170.1018 90.0844 -90.0844 161.9367 -58.6514 -179.1148 1.2275 1.051 -178.6066 179.1148 -1.2275 -1.051 178.6066 -0.399 179.8709 179.2596 -0.4705 0.399 -179.8709 -179.2596 0.4705 -0.2699 -179.8281 179.4589 -0.0992 0.2699 179.8281 -179.4589 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1748,2.373,-1.0795;-.2751,1.3805,0;-.1748,2.373,1.0795;.2067,2.0562,-2.055;-.8893,3.2086,-1.1064;.2067,2.0562,2.055;-.8893,3.2086,1.1064;.8381,2.3585,0;-.1548,-.0917,0;-.1069,-.8046,1.2065;-.1069,-.8046,-1.2065;.0237,-2.1921,1.2041;-.1772,-.2704,2.1567;.0237,-2.1921,-1.2041;-.1772,-.2704,-2.1567;.0996,-2.8883,0;.0621,-2.733,2.1526;.0621,-2.733,-2.1526;.1985,-3.9763,0; 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0.000000 1.472213 0.000000 2.168293 1.472213 0.000000 1.093882 2.221129 3.177272 0.000000 1.099464 2.224964 2.467922 1.850262 0.000000 3.177272 2.221129 1.093882 4.103910 3.558546 0.000000 2.467922 2.224964 1.099464 3.558546 2.251457 1.850262 0.000000 1.473068 1.483086 1.473068 2.158424 2.216065 2.158424 2.216065 0.000000 2.689741 1.476603 2.689741 2.997441 3.554440 2.997441 3.554440 2.648713 0.000000 3.912987 2.499584 3.175175 4.348163 4.698063 3.001376 4.079397 3.515660 1.400875 0.000000 3.175175 2.499584 3.912987 3.001376 4.079397 4.348163 4.698063 3.515660 1.400875 2.411911 0.000000 5.105833 3.780175 4.565226 5.356420 5.943282 4.335412 5.467526 4.779628 2.426839 1.393426 2.785191 0.000000 4.177439 2.715298 2.846541 4.824024 4.827828 2.361767 3.687977 3.546105 2.162820 1.091985 3.404548 2.153188 0.000000 4.565226 3.780175 5.105833 4.335412 5.467526 5.356420 5.943282 4.779628 2.426839 2.785191 1.393426 2.411223 3.877082 0.000000 2.846541 2.715298 4.177439 2.361767 3.687977 4.824024 4.827828 3.546105 2.162820 3.404548 1.091985 3.877082 4.311318 2.153188 0.000000 5.374960 4.284535 5.374960 5.355958 6.269144 5.355958 6.269144 5.304343 2.807984 2.417508 2.417508 1.395006 3.403703 1.395006 3.403703 0.000000 6.044876 4.652536 5.215139 6.373871 6.843354 4.789895 6.093464 5.582616 3.412997 2.154313 3.877322 1.092159 2.473068 3.403294 4.969194 2.160451 0.000000 5.215139 4.652536 6.044876 4.789895 6.093464 6.373871 6.843354 5.582616 3.412997 3.877322 2.154313 3.403294 4.969194 1.092159 2.473068 2.160451 4.308851 0.000000 6.447571 5.376588 6.447571 6.372366 7.343921 6.372366 7.343921 6.372445 3.900043 3.407807 3.407807 2.161353 4.304727 2.161353 4.304727 1.092059 2.492316 2.492316 0.000000 C9H9N CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1131,-2.372,1.0841;-.2442,-1.3847,0;-.1131,-2.372,-1.0841;.2834,-2.0514,2.052;-.8155,-3.2168,1.1257;.2834,-2.0514,-2.052;-.8155,-3.2168,-1.1257;.8839,-2.3474,0;-.1546,.0892,0;-.1131,.8008,-1.206;-.1131,.8008,1.206;-.01,2.1904,-1.2056;-.1674,.2646,-2.1557;-.01,2.1904,1.2056;-.1674,.2646,2.1557;.0448,2.8901,0;.0233,2.7303,-2.1544;.0233,2.7303,2.1544;.1227,3.9794,0; 3.5727353 0.9346947 0.7718595 = 1.22D-01 ExpMax= 1.71D+03 ExpMxC= 2.58D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 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')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(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 19 6 6 6 1 1 1 1 7 6 6 6 6 1 6 1 6 1 1 1 0.003176864 -0.000876728 -0.001068568 -0.000612189 -0.000577410 0.000000000 0.003176864 -0.000876728 0.001068568 0.000737852 0.000687239 0.000260153 0.000171487 -0.000435356 -0.000261340 0.000737852 0.000687239 -0.000260153 0.000171487 -0.000435356 0.000261340 -0.006536642 0.001381780 0.000000000 -0.002088006 -0.001314464 0.000000000 0.000385132 0.000854029 -0.000887373 0.000385132 0.000854029 0.000887373 0.000326761 0.000829153 0.001890382 0.000108339 -0.000145166 -0.000144640 0.000326761 0.000829153 -0.001890382 0.000108339 -0.000145166 0.000144640 -0.000879808 -0.001966666 0.000000000 0.000103182 0.000194931 -0.000173410 0.000103182 0.000194931 0.000173410 0.000097412 0.000260553 0.000000000 0.006536642 0.001292570 9 -402.623714835 PT1237.600S 2024-11-23T22:21:41.000 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C H H H H N C C C C H C H C H H H 0.089149 -0.174882 0.089149 0.063173 0.057251 0.063173 0.057251 -0.312829 0.119167 -0.058663 -0.058663 -0.025461 0.019752 -0.025461 0.019752 -0.024314 0.033750 0.033750 0.034957 -0.00000 -14.45887 -10.34717 -10.33849 -10.33844 -10.32064 -10.30920 -10.30915 -10.30836 -10.30826 -10.30706 -1.12825 -0.95917 -0.85940 -0.84530 -0.80424 -0.73412 -0.69824 -0.69817 -0.65667 -0.61638 -0.58047 -0.55839 -0.54529 -0.53518 -0.51206 -0.50758 -0.47224 -0.46471 -0.44313 -0.43813 -0.42010 -0.39305 -0.35620 -0.33913 -0.31542 0.04385 0.05456 0.14036 0.15451 0.16758 0.17014 0.18567 0.19843 0.21588 0.21996 0.22990 0.23412 0.25269 0.26025 0.27887 0.31403 0.33496 0.35112 0.36368 0.38051 0.40186 0.41917 0.44613 0.44691 0.47697 0.49125 0.52440 0.53079 0.53749 0.54860 0.56956 0.57111 0.58737 0.60659 0.61526 0.62346 0.63276 0.65205 0.68808 0.69265 0.69693 0.71295 0.71631 0.72781 0.73674 0.74075 0.75245 0.76415 0.77546 0.77833 0.77943 0.78688 0.79709 0.82093 0.83192 0.83948 0.84388 0.88240 0.90274 0.90952 0.91995 0.99205 1.01954 1.03438 1.07592 1.14918 1.17057 1.19042 1.24589 1.27667 1.32021 1.32296 1.34073 1.35910 1.36855 1.37942 1.39651 1.43499 1.50958 1.56430 1.59308 1.60968 1.67343 1.67958 1.70180 1.73696 1.75045 1.75771 1.78761 1.80350 1.80645 1.83252 1.83373 1.83652 1.84082 1.84809 1.88048 1.88650 1.92841 1.95939 1.97097 1.97695 2.00702 2.03004 2.06159 2.06512 2.07261 2.09576 2.10667 2.19368 2.20038 2.20955 2.22963 2.22992 2.24756 2.30525 2.32021 2.35325 2.36085 2.38296 2.38848 2.42552 2.43156 2.46312 2.48664 2.57050 2.60477 2.63477 2.65612 2.70577 2.71866 2.73049 2.74626 2.80772 2.81941 2.83041 2.88103 2.92314 2.93226 2.96129 2.97010 3.01627 3.09376 3.09701 3.16390 3.19691 3.22342 3.23513 3.37396 3.72545 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C H H H H N C C C C H C H C H H H 0.090827 -0.178012 0.090827 0.063779 0.056008 0.063779 0.056008 -0.311128 0.121002 -0.059406 -0.059406 -0.025041 0.019401 -0.025041 0.019401 -0.025114 0.033598 0.033598 0.034920 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6713 0.5881 0.0000 1.7718 -65.4819 -53.5279 -50.2725 5.6124 0.0000 0.0000 -9.0545 2.8996 6.1549 5.6124 0.0000 0.0000 -2.8480 12.8691 0.0000 -13.1384 -0.3997 -0.0000 1.3924 -1.9861 0.0000 -0.0000 -111.9806 -1391.4555 -389.1650 23.5399 0.0000 63.7125 0.0000 -0.0000 0.0000 -295.2866 -94.5109 -286.4799 -0.0000 0.0000 3.1350 (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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' -402.6237148 5.9E-9 2.281E-4 -6.5547481,1.9786966,4.5760514,-4.3535831,0.,0. CS [SG(C3H1N1),X(C6H8)] -0.6526064 -0.2449625 0. 0.000520233 0.000432441 0.000491209 0.000109926 -0.000713106 -0.000000000 0.000520233 0.000432441 -0.000491209 -0.000082167 -0.000100390 -0.000096893 -0.000047236 0.000024017 -0.000102175 -0.000082167 -0.000100390 0.000096893 -0.000047236 0.000024017 0.000102175 -0.000925515 -0.000098276 -0.000000000 0.000097961 0.000167470 0.000000000 -0.000046656 -0.000043725 0.000033418 -0.000046656 -0.000043725 -0.000033418 -0.000007712 -0.000031900 -0.000125334 0.000003669 0.000012663 0.000032240 -0.000007712 -0.000031900 0.000125334 0.000003669 0.000012663 -0.000032240 0.000055370 0.000119738 0.000000000 0.000001051 -0.000022148 0.000004829 0.000001051 -0.000022148 -0.000004829 -0.000020106 -0.000017740 0.000000000 122.10300000000001 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1745,2.3692,-1.0841;-.2851,1.3793,0;-.1745,2.3692,1.0841;.2285,2.0569,-2.052;-.8943,3.1993,-1.1257;.2285,2.0569,2.052;-.8943,3.1993,1.1257;.8228,2.3653,0;-.1649,-.0924,0;-.1086,-.803,1.206;-.1086,-.803,-1.206;.0233,-2.1901,1.2056;-.1741,-.268,2.1557;.0233,-2.1901,-1.2056;-.1741,-.268,-2.1557;.0926,-2.8885,0;.0678,-2.7292,2.1544;.0678,-2.7292,-2.1544;.1931,-3.9759,0; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 28 CS[SG(C3HN),X(C6H8)] RwB97XD def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1745,2.3692,-1.0841;-.2851,1.3793,0;-.1745,2.3692,1.0841;.2285,2.0569,-2.052;-.8943,3.1993,-1.1257;.2285,2.0569,2.052;-.8943,3.1993,1.1257;.8228,2.3653,0;-.1649,-.0924,0;-.1086,-.803,1.206;-.1086,-.803,-1.206;.0233,-2.1901,1.2056;-.1741,-.268,2.1557;.0233,-2.1901,-1.2056;-.1741,-.268,-2.1557;.0926,-2.8885,0;.0678,-2.7292,2.1544;.0678,-2.7292,-2.1544;.1931,-3.9759,0; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 1 2 2 2 3 3 3 9 9 10 10 11 11 12 12 14 14 16 2 4 5 8 3 8 9 6 7 8 10 11 12 13 14 15 16 17 16 18 19 1.4722 1.0939 1.0995 1.4731 1.4722 1.4831 1.4766 1.0939 1.0995 1.4731 1.4009 1.4009 1.3934 1.092 1.3934 1.092 1.395 1.0922 1.395 1.0922 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 119.1612 119.0964 115.04 113.6402 118.2305 94.8523 131.6062 131.6062 126.9987 119.1612 119.0964 115.04 113.6402 118.2305 94.78 120.5867 120.5867 118.8264 120.5684 119.8526 119.5781 120.5684 119.8526 119.5781 120.2186 119.6696 120.1113 120.2186 119.6696 120.1113 119.5906 120.2039 120.2039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 4 5 1 1 9 9 1 1 3 3 8 8 6 7 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 2 8 8 3 3 3 3 9 9 9 9 9 9 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 9 3 9 3 3 6 7 6 7 10 11 10 11 10 11 1 1 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 152.898 -12.2556 -57.1951 137.6513 -161.9367 58.6514 -152.898 57.1951 12.2556 -137.6513 170.1018 -10.067 10.067 -170.1018 90.0844 -90.0844 161.9367 -58.6514 -179.1148 1.2275 1.051 -178.6066 179.1148 -1.2275 -1.051 178.6066 -0.399 179.8709 179.2596 -0.4705 0.399 -179.8709 -179.2596 0.4705 -0.2699 -179.8281 179.4589 -0.0992 0.2699 179.8281 -179.4589 0.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.01121 0.01690 0.01815 0.01865 0.02143 0.02444 0.02596 0.02779 0.02979 0.03059 0.03891 0.03922 0.04670 0.04761 0.05578 0.05910 0.07365 0.07507 0.10521 0.10994 0.11511 0.11896 0.12247 0.12599 0.16095 0.19133 0.19312 0.19849 0.20570 0.20900 0.22177 0.22198 0.29541 0.31752 0.33910 0.34408 0.35034 0.35270 0.36053 0.36359 0.36440 0.36584 0.36596 0.36805 0.37147 0.43115 0.43863 0.49039 0.49277 0.52754 Angle between quadratic step and forces= 47.34 degrees. 1 2 0.00049684 0.00000065 0.00000082 0.00000056 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 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 2.78208 2.06714 2.07769 2.78369 2.78208 2.80263 2.79037 2.06714 2.07769 2.78369 2.64727 2.64727 2.63319 2.06355 2.63319 2.06355 2.63618 2.06388 2.63618 2.06388 2.06369 2.07976 2.07863 2.00783 1.98340 2.06351 1.65548 2.29696 2.29696 2.21654 2.07976 2.07863 2.00783 1.98340 2.06351 1.65422 2.10464 2.10464 2.07391 2.10432 2.09182 2.08703 2.10432 2.09182 2.08703 2.09821 2.08863 2.09634 2.09821 2.08863 2.09634 2.08725 2.09795 2.09795 2.66857 -0.21390 -0.99824 2.40247 -2.82633 1.02366 -2.66857 0.99824 0.21390 -2.40247 2.96884 -0.17570 0.17570 -2.96884 1.57227 -1.57227 2.82633 -1.02366 -3.12614 0.02142 0.01834 -3.11727 3.12614 -0.02142 -0.01834 3.11727 -0.00696 3.13934 3.12867 -0.00821 0.00696 -3.13934 -3.12867 0.00821 -0.00471 -3.13859 3.13215 -0.00173 0.00471 3.13859 -3.13215 0.00173 0.00020 0.00008 0.00005 -0.00044 0.00020 -0.00018 -0.00010 0.00008 0.00005 -0.00044 0.00006 0.00006 0.00000 0.00003 0.00000 0.00003 -0.00011 0.00002 -0.00011 0.00002 0.00002 -0.00016 0.00016 -0.00004 0.00008 0.00002 -0.00030 0.00015 0.00015 0.00019 -0.00016 0.00016 -0.00004 0.00008 0.00002 0.00020 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00008 -0.00005 -0.00004 0.00001 -0.00005 -0.00007 0.00005 -0.00008 0.00004 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00113 0.00032 0.00021 -0.00276 0.00113 -0.00015 -0.00052 0.00032 0.00021 -0.00276 0.00017 0.00017 -0.00000 0.00009 -0.00000 0.00009 -0.00024 0.00005 -0.00024 0.00005 0.00004 -0.00111 0.00043 -0.00093 0.00119 0.00131 -0.00181 0.00062 0.00062 -0.00001 -0.00111 0.00043 -0.00093 0.00119 0.00131 0.00123 0.00003 0.00003 -0.00007 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00009 0.00006 -0.00015 0.00009 0.00006 -0.00015 0.00004 -0.00002 -0.00002 0.00107 0.00321 -0.00256 -0.00042 0.00077 -0.00091 -0.00107 0.00256 -0.00321 0.00042 -0.00093 -0.00226 0.00226 0.00093 0.00066 -0.00066 -0.00077 0.00091 -0.00065 -0.00085 0.00066 0.00046 0.00065 0.00085 -0.00066 -0.00046 -0.00015 -0.00006 0.00005 0.00014 0.00015 0.00006 -0.00005 -0.00014 -0.00037 0.00049 -0.00046 0.00040 0.00037 -0.00049 0.00046 -0.00040 0.00113 0.00032 0.00021 -0.00276 0.00113 -0.00015 -0.00052 0.00032 0.00021 -0.00276 0.00017 0.00017 -0.00000 0.00009 -0.00000 0.00009 -0.00024 0.00005 -0.00024 0.00005 0.00004 -0.00111 0.00042 -0.00093 0.00119 0.00131 -0.00181 0.00062 0.00062 -0.00001 -0.00111 0.00042 -0.00093 0.00119 0.00131 0.00123 0.00003 0.00003 -0.00007 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00009 0.00006 -0.00015 0.00009 0.00006 -0.00015 0.00004 -0.00002 -0.00002 0.00107 0.00321 -0.00256 -0.00042 0.00077 -0.00091 -0.00107 0.00256 -0.00321 0.00042 -0.00093 -0.00226 0.00226 0.00093 0.00066 -0.00066 -0.00077 0.00091 -0.00065 -0.00085 0.00066 0.00046 0.00065 0.00085 -0.00066 -0.00046 -0.00015 -0.00006 0.00005 0.00014 0.00015 0.00006 -0.00005 -0.00014 -0.00037 0.00049 -0.00046 0.00040 0.00037 -0.00049 0.00046 -0.00040 2.78321 2.06746 2.07789 2.78094 2.78321 2.80247 2.78986 2.06746 2.07789 2.78094 2.64744 2.64744 2.63319 2.06364 2.63319 2.06364 2.63594 2.06393 2.63594 2.06393 2.06374 2.07864 2.07905 2.00689 1.98458 2.06482 1.65367 2.29758 2.29758 2.21654 2.07864 2.07905 2.00689 1.98458 2.06482 1.65545 2.10467 2.10467 2.07384 2.10424 2.09187 2.08707 2.10424 2.09187 2.08707 2.09830 2.08869 2.09619 2.09830 2.08869 2.09619 2.08729 2.09793 2.09793 2.66964 -0.21070 -1.00080 2.40205 -2.82556 1.02275 -2.66964 1.00080 0.21070 -2.40205 2.96791 -0.17796 0.17796 -2.96791 1.57293 -1.57293 2.82556 -1.02275 -3.12679 0.02058 0.01900 -3.11682 3.12679 -0.02058 -0.01900 3.11682 -0.00711 3.13928 3.12872 -0.00807 0.00711 -3.13928 -3.12872 0.00807 -0.00508 -3.13810 3.13169 -0.00133 0.00508 3.13810 -3.13169 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000099 0.001897 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.138356e-06 def2SVP (5D, 7F) 113 82 A' A" 106 79 A' A" 185 313 195 35 35 474.4488775515 19 19 12 2.51e+00 60 F 0.000000 1.472213 0.000000 2.168293 1.472213 0.000000 1.093882 2.221129 3.177272 0.000000 1.099464 2.224964 2.467922 1.850262 0.000000 3.177272 2.221129 1.093882 4.103910 3.558546 0.000000 2.467922 2.224964 1.099464 3.558546 2.251457 1.850262 0.000000 1.473068 1.483086 1.473068 2.158424 2.216065 2.158424 2.216065 0.000000 2.689741 1.476603 2.689741 2.997441 3.554440 2.997441 3.554440 2.648713 0.000000 3.912987 2.499584 3.175175 4.348163 4.698063 3.001376 4.079397 3.515660 1.400875 0.000000 3.175175 2.499584 3.912987 3.001376 4.079397 4.348163 4.698063 3.515660 1.400875 2.411911 0.000000 5.105833 3.780175 4.565226 5.356420 5.943282 4.335412 5.467526 4.779628 2.426839 1.393426 2.785191 0.000000 4.177439 2.715298 2.846541 4.824024 4.827828 2.361767 3.687977 3.546105 2.162820 1.091985 3.404548 2.153188 0.000000 4.565226 3.780175 5.105833 4.335412 5.467526 5.356420 5.943282 4.779628 2.426839 2.785191 1.393426 2.411223 3.877082 0.000000 2.846541 2.715298 4.177439 2.361767 3.687977 4.824024 4.827828 3.546105 2.162820 3.404548 1.091985 3.877082 4.311318 2.153188 0.000000 5.374960 4.284535 5.374960 5.355958 6.269144 5.355958 6.269144 5.304343 2.807984 2.417508 2.417508 1.395006 3.403703 1.395006 3.403703 0.000000 6.044876 4.652536 5.215139 6.373871 6.843354 4.789895 6.093464 5.582616 3.412997 2.154313 3.877322 1.092159 2.473068 3.403294 4.969194 2.160451 0.000000 5.215139 4.652536 6.044876 4.789895 6.093464 6.373871 6.843354 5.582616 3.412997 3.877322 2.154313 3.403294 4.969194 1.092159 2.473068 2.160451 4.308851 0.000000 6.447571 5.376588 6.447571 6.372366 7.343921 6.372366 7.343921 6.372445 3.900043 3.407807 3.407807 2.161353 4.304727 2.161353 4.304727 1.092059 2.492316 2.492316 0.000000 C9H9N CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,8/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:19nCCCHHHHNC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;/rC:-.1131,-2.372,1.0841;-.2442,-1.3847,0;-.1131,-2.372,-1.0841;.2834,-2.0514,2.052;-.8155,-3.2168,1.1257;.2834,-2.0514,-2.052;-.8155,-3.2168,-1.1257;.8839,-2.3474,0;-.1546,.0892,0;-.1131,.8008,-1.206;-.1131,.8008,1.206;-.01,2.1904,-1.2056;-.1674,.2646,-2.1557;-.01,2.1904,1.2056;-.1674,.2646,2.1557;.0448,2.8901,0;.0233,2.7303,-2.1544;.0233,2.7303,2.1544;.1227,3.9794,0; 3.5727353 0.9346947 0.7718595 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(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 -402.623714835 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=444203409. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.35D-14 2.56D-09 XBig12= 6.35D+01 5.15D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.35D-14 2.56D-09 XBig12= 6.41D+00 4.75D-01. 39 vectors produced by pass 2 Test12= 1.35D-14 2.56D-09 XBig12= 2.59D-01 1.10D-01. 39 vectors produced by pass 3 Test12= 1.35D-14 2.56D-09 XBig12= 3.77D-03 9.78D-03. 39 vectors produced by pass 4 Test12= 1.35D-14 2.56D-09 XBig12= 4.23D-05 8.13D-04. 39 vectors produced by pass 5 Test12= 1.35D-14 2.56D-09 XBig12= 3.04D-07 5.74D-05. 37 vectors produced by pass 6 Test12= 1.35D-14 2.56D-09 XBig12= 2.21D-09 5.02D-06. 19 vectors produced by pass 7 Test12= 1.35D-14 2.56D-09 XBig12= 1.08D-11 3.85D-07. 3 vectors produced by pass 8 Test12= 1.35D-14 2.56D-09 XBig12= 5.60D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 39 vectors. Isotropic polarizability for W= 0.000000 114.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1165.500S 2024-11-23T22:22:05.000 -14.45887 -10.34717 -10.33849 -10.33844 -10.32064 -10.30920 -10.30915 -10.30836 -10.30826 -10.30706 -1.12825 -0.95917 -0.85940 -0.84530 -0.80424 -0.73412 -0.69824 -0.69817 -0.65667 -0.61638 -0.58047 -0.55839 -0.54529 -0.53518 -0.51206 -0.50758 -0.47224 -0.46471 -0.44313 -0.43813 -0.42010 -0.39305 -0.35620 -0.33913 -0.31542 0.04385 0.05456 0.14036 0.15451 0.16758 0.17014 0.18567 0.19843 0.21588 0.21996 0.22990 0.23412 0.25269 0.26025 0.27887 0.31403 0.33496 0.35112 0.36368 0.38051 0.40186 0.41917 0.44613 0.44691 0.47697 0.49125 0.52440 0.53079 0.53749 0.54860 0.56956 0.57111 0.58737 0.60659 0.61526 0.62346 0.63276 0.65205 0.68808 0.69265 0.69693 0.71295 0.71631 0.72781 0.73674 0.74075 0.75245 0.76415 0.77546 0.77833 0.77943 0.78688 0.79709 0.82093 0.83192 0.83948 0.84388 0.88240 0.90274 0.90952 0.91995 0.99205 1.01954 1.03438 1.07592 1.14918 1.17057 1.19042 1.24589 1.27667 1.32021 1.32296 1.34073 1.35910 1.36855 1.37942 1.39651 1.43499 1.50958 1.56430 1.59308 1.60968 1.67343 1.67958 1.70180 1.73696 1.75045 1.75771 1.78761 1.80350 1.80645 1.83252 1.83373 1.83652 1.84082 1.84809 1.88048 1.88650 1.92841 1.95939 1.97097 1.97695 2.00702 2.03004 2.06159 2.06512 2.07261 2.09576 2.10667 2.19368 2.20038 2.20955 2.22963 2.22992 2.24756 2.30525 2.32021 2.35325 2.36085 2.38296 2.38848 2.42552 2.43156 2.46312 2.48664 2.57050 2.60477 2.63477 2.65612 2.70577 2.71866 2.73049 2.74626 2.80772 2.81941 2.83041 2.88103 2.92314 2.93226 2.96129 2.97010 3.01627 3.09376 3.09701 3.16390 3.19691 3.22342 3.23513 3.37396 3.72545 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C H H H H N C C C C H C H C H H H 0.090826 -0.178012 0.090826 0.063779 0.056008 0.063779 0.056008 -0.311128 0.121001 -0.059406 -0.059406 -0.025041 0.019401 -0.025041 0.019401 -0.025114 0.033598 0.033598 0.034920 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 14 16 C C C N C C C C C C 0.210614 -0.178012 0.210614 -0.311128 0.121001 -0.040005 -0.040005 0.008558 0.008558 0.009806 -0.00000 60.077 4.806 156.303 -0.000 0.000 127.814 68.412 1.294 132.859 0.000 0.000 123.822 -7.9442 -6.3443 -0.0004 -0.0003 -0.0002 11.7921 18.4141 127.1222 182.0524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A'|A'|A'|A'|A"|A"|A'|A"|A"|A'|A'|A'|A"|A'|A"|A"|A'|A"|A'|A'|A'|A"|A"|A"|A'|A"|A"|A'|A'|A"|A'|A'|A"|A'|A"|A'|A"|A'|A"|A' 17.7663 127.1176 182.0138 324.4062 398.3575 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