Gaussian 16 GINC-KIMIK2197 ASOLE Title Card Required AM64L-G16RevA.03 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 204.2035 0 1 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-7582.inp" -scrdir="/scratch/" mem=20GB chk=TX.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,96=20/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.389 1.4056 1.0918 1.4084 1.0918 1.4101 1.7627 1.4114 1.4835 1.3865 1.09 1.0912 1.4834 1.2347 1.4101 1.4114 1.4084 1.7627 1.0918 1.389 1.4056 1.0918 1.3865 1.0912 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 120.2963 119.4505 120.2532 120.162 120.2313 119.6067 120.1988 115.6708 124.1304 118.3691 124.2242 117.4067 121.4659 117.196 121.3381 119.5079 120.2153 120.2769 119.7814 120.1056 120.113 124.2185 117.4177 118.3638 120.2024 124.1356 115.662 119.601 120.1642 120.2348 120.2923 119.4477 120.26 119.5095 120.2206 120.2699 121.4679 117.2053 121.3269 103.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 21 0.0011 -179.9978 -179.9979 0.0031 0.0031 -179.9973 -179.9979 0.0017 -0.003 179.9912 179.9959 -0.0099 0.0007 179.9984 -179.993 0.0047 -179.9915 0.0024 0.0036 -179.9993 -179.9943 0.0028 -0.0171 179.9694 179.9806 -0.0329 -0.0055 179.9949 179.9975 -0.0021 0.0228 -179.9849 -179.9637 0.0286 179.9859 -0.0156 -0.0063 179.9922 -179.9896 0.0089 0.0032 -179.9983 -179.9934 0.0048 0.008 -179.9939 0.0028 -179.9986 0.0001 -179.9988 179.9983 -0.0006 -0.0033 179.9968 179.9956 -0.0043 0.0016 -179.9968 -179.9985 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00934 0.00985 0.01458 0.01558 0.01679 0.01720 0.01810 0.01828 0.02052 0.02054 0.02063 0.02063 0.02108 0.02108 0.02127 0.02127 0.02143 0.02144 0.02185 0.02185 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22555 0.22597 0.24479 0.24503 0.25000 0.25000 0.25000 0.25000 0.29023 0.29025 0.33608 0.33782 0.34601 0.34605 0.34606 0.34607 0.34669 0.34670 0.34811 0.34813 0.38675 0.40614 0.41106 0.41108 0.43509 0.44014 0.44338 0.44439 0.46423 0.46427 0.47390 0.47396 0.89143 Linear search 1 2 0.00054535 0.00000026 0.00000016 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 2.62484 2.65623 2.06318 2.66151 2.06321 2.66466 3.33110 2.66719 2.80337 2.62011 2.05983 2.06215 2.80329 2.33331 2.66470 2.66721 2.66143 3.33111 2.06327 2.62486 2.65625 2.06319 2.62012 2.06216 2.05980 2.09957 2.08480 2.09881 2.09722 2.09843 2.08753 2.09787 2.01884 2.16648 2.06593 2.16812 2.04913 2.11998 2.04546 2.11775 2.08581 2.09815 2.09923 2.09058 2.09624 2.09637 2.16802 2.04933 2.06584 2.09793 2.16657 2.01868 2.08743 2.09726 2.09849 2.09950 2.08476 2.09893 2.08583 2.09825 2.09911 2.12001 2.04562 2.11755 1.80659 0.00002 -3.14155 -3.14156 0.00005 0.00005 -3.14155 -3.14156 0.00003 -0.00005 3.14144 3.14152 -0.00017 0.00001 3.14156 -3.14147 0.00008 -3.14145 0.00004 0.00006 -3.14158 -3.14149 0.00005 -0.00030 3.14106 3.14125 -0.00057 -0.00010 3.14150 3.14155 -0.00004 0.00040 -3.14133 -3.14096 0.00050 3.14135 -0.00027 -0.00011 3.14146 -3.14141 0.00016 0.00006 -3.14156 -3.14148 0.00008 0.00014 -3.14149 0.00005 -3.14157 0.00000 -3.14157 3.14156 -0.00001 -0.00006 3.14154 3.14152 -0.00007 0.00003 -3.14154 -3.14157 0.00005 -0.00025 -0.00027 -0.00016 0.00001 -0.00015 -0.00024 0.00007 0.00002 0.00025 -0.00027 -0.00019 -0.00015 0.00025 -0.00040 -0.00024 0.00002 0.00001 0.00007 -0.00015 -0.00025 -0.00026 -0.00016 -0.00027 -0.00016 -0.00018 -0.00001 0.00003 -0.00002 0.00007 0.00005 -0.00011 -0.00003 -0.00001 0.00004 -0.00014 0.00003 0.00011 0.00013 -0.00018 0.00005 -0.00002 -0.00002 0.00005 -0.00012 0.00006 0.00006 0.00003 0.00010 -0.00013 -0.00003 0.00004 -0.00001 -0.00011 0.00007 0.00005 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00013 -0.00018 0.00005 -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 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00062 -0.00045 0.00004 -0.00042 -0.00053 0.00022 0.00005 0.00076 -0.00057 -0.00053 -0.00045 0.00076 -0.00045 -0.00053 0.00006 0.00004 0.00021 -0.00042 -0.00053 -0.00060 -0.00045 -0.00057 -0.00045 -0.00053 -0.00012 0.00023 -0.00011 0.00031 0.00034 -0.00065 -0.00007 -0.00006 0.00013 -0.00052 0.00013 0.00039 0.00058 -0.00100 0.00041 -0.00019 -0.00012 0.00031 -0.00044 0.00022 0.00022 0.00014 0.00038 -0.00051 -0.00006 0.00012 -0.00006 -0.00064 0.00030 0.00035 -0.00011 0.00023 -0.00012 -0.00018 -0.00013 0.00032 0.00058 -0.00099 0.00042 -0.00008 0.00001 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00007 0.00010 0.00004 0.00007 0.00028 0.00031 -0.00007 -0.00001 -0.00009 -0.00003 -0.00048 0.00085 -0.00046 0.00088 0.00004 0.00004 -0.00002 -0.00002 0.00044 0.00043 -0.00089 -0.00091 -0.00003 0.00001 -0.00001 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00003 -0.00034 -0.00031 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00053 -0.00062 -0.00045 0.00004 -0.00042 -0.00053 0.00022 0.00005 0.00076 -0.00057 -0.00053 -0.00045 0.00076 -0.00045 -0.00053 0.00006 0.00004 0.00021 -0.00042 -0.00053 -0.00060 -0.00045 -0.00057 -0.00045 -0.00053 -0.00012 0.00023 -0.00011 0.00031 0.00034 -0.00065 -0.00007 -0.00006 0.00013 -0.00052 0.00013 0.00039 0.00058 -0.00100 0.00041 -0.00019 -0.00012 0.00031 -0.00044 0.00022 0.00022 0.00014 0.00038 -0.00051 -0.00006 0.00012 -0.00006 -0.00064 0.00030 0.00035 -0.00011 0.00023 -0.00012 -0.00018 -0.00013 0.00032 0.00058 -0.00099 0.00042 -0.00008 0.00001 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00007 0.00010 0.00004 0.00007 0.00028 0.00031 -0.00007 -0.00001 -0.00009 -0.00003 -0.00048 0.00085 -0.00046 0.00088 0.00004 0.00004 -0.00002 -0.00002 0.00044 0.00043 -0.00089 -0.00091 -0.00003 0.00001 -0.00001 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00003 -0.00034 -0.00031 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 2.62431 2.65561 2.06273 2.66155 2.06279 2.66413 3.33132 2.66724 2.80413 2.61954 2.05930 2.06170 2.80404 2.33286 2.66416 2.66727 2.66148 3.33132 2.06285 2.62434 2.65565 2.06274 2.61955 2.06171 2.05927 2.09945 2.08504 2.09870 2.09753 2.09878 2.08688 2.09780 2.01877 2.16661 2.06541 2.16825 2.04953 2.12056 2.04446 2.11816 2.08562 2.09803 2.09954 2.09014 2.09646 2.09659 2.16816 2.04970 2.06532 2.09787 2.16670 2.01862 2.08679 2.09756 2.09884 2.09938 2.08499 2.09881 2.08565 2.09811 2.09942 2.12059 2.04463 2.11797 1.80651 0.00003 3.14159 -3.14154 0.00002 0.00005 -3.14155 -3.14157 0.00002 -0.00010 3.14142 3.14153 -0.00014 0.00009 -3.14152 -3.14143 0.00015 -3.14116 0.00035 -0.00001 -3.14159 -3.14159 0.00002 -0.00078 -3.14128 3.14079 0.00030 -0.00006 3.14154 3.14153 -0.00006 0.00084 -3.14090 3.14134 -0.00041 3.14132 -0.00027 -0.00012 3.14148 -3.14136 0.00017 0.00009 -3.14156 -3.14150 0.00008 0.00008 -3.14152 -0.00030 3.14131 -0.00000 -3.14158 3.14159 0.00001 -0.00003 3.14156 3.14154 -0.00005 -0.00001 -3.14154 3.14158 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000101 0.001732 0.000545 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.775425e-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 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.389 1.4056 1.0918 1.4084 1.0918 1.4101 1.7627 1.4114 1.4835 1.3865 1.09 1.0912 1.4834 1.2347 1.4101 1.4114 1.4084 1.7627 1.0918 1.389 1.4056 1.0918 1.3865 1.0912 1.09 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 120.2963 119.4505 120.2532 120.162 120.2313 119.6067 120.1988 115.6708 124.1304 118.3691 124.2242 117.4067 121.4659 117.196 121.3381 119.5079 120.2153 120.2769 119.7814 120.1056 120.113 124.2185 117.4177 118.3638 120.2024 124.1356 115.662 119.601 120.1642 120.2348 120.2923 119.4477 120.26 119.5095 120.2206 120.2699 121.4679 117.2053 121.3269 103.5099 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 0.0011 180.0022 -179.9979 0.0031 0.0031 -179.9973 -179.9979 0.0017 -0.003 179.9912 179.9959 -0.0099 0.0007 -180.0016 -179.993 0.0047 -179.9915 0.0024 0.0036 -179.9993 -179.9943 0.0028 -0.0171 -180.0306 179.9806 -0.0329 -0.0055 179.9949 179.9975 -0.0021 0.0228 -179.9849 180.0363 0.0286 179.9859 -0.0156 -0.0063 179.9922 -179.9896 0.0089 0.0032 -179.9983 -179.9934 0.0048 0.008 -179.9939 0.0028 180.0014 0.0001 -179.9988 179.9983 -0.0006 -0.0033 179.9968 179.9956 -0.0043 0.0016 -179.9968 180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 7 8 9 10 12 13 14 22 23 11 15 16 17 18 19 20 21 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 16 No pseudopotential on this center. 23 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 38 398 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 23 23 23 1.00e+00 60 F Grimme-D3(BJ) -0.0581024690 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; 0.000000 1.389005 0.000000 2.424629 1.408412 0.000000 2.815641 2.443324 1.410076 0.000000 2.412047 2.789253 2.423158 1.411415 0.000000 1.405618 2.423833 2.805755 2.440794 1.386501 0.000000 4.297135 3.833009 2.557743 1.483481 2.473940 3.766847 0.000000 5.239855 4.423799 3.015817 2.566590 3.832876 5.005046 1.483436 0.000000 5.190886 4.081040 2.768818 3.015688 4.423891 5.335663 2.557654 1.410098 0.000000 6.499482 5.298614 4.080936 4.423633 5.830596 6.729863 3.832933 2.443350 1.408371 0.000000 6.780870 5.475016 4.442436 5.069681 6.476128 7.216283 4.719647 3.429318 2.166736 1.091837 0.000000 7.608500 6.499573 5.190901 5.239841 6.592713 7.653506 4.297196 2.815737 2.424630 1.389018 2.156110 0.000000 7.653534 6.729997 5.335743 5.005104 6.223378 7.439127 3.766941 2.440838 2.805712 2.423802 3.415214 1.405625 0.000000 6.592781 5.830788 4.424047 3.832996 4.947922 6.223407 2.474058 1.411429 2.423122 2.789222 3.881058 2.412081 1.386510 0.000000 1.091789 2.147691 3.411335 3.907415 3.403472 2.171205 5.388813 6.308623 6.172553 7.433297 7.618942 8.597131 8.707137 7.672956 0.000000 2.156033 1.091803 2.166806 3.429306 3.881055 3.415175 4.719788 5.069983 4.442724 5.475203 5.432506 6.781116 7.216549 6.476433 2.475531 0.000000 3.411869 3.878931 3.396978 2.141610 1.090015 2.163918 2.615625 4.095073 4.968128 6.340180 7.105949 6.910788 6.324304 4.967533 4.320962 4.970694 0.000000 2.170348 3.411904 3.896997 3.428362 2.153798 1.091242 4.627707 5.958887 6.388476 7.789818 8.300905 8.667791 8.369203 7.101717 2.504853 4.315829 2.503611 0.000000 8.597076 7.433312 6.172500 6.308580 7.672872 8.707077 5.388882 3.907517 3.411311 2.147677 2.475575 1.091795 2.171289 3.403551 9.557492 7.619102 8.002578 9.733108 0.000000 8.667796 7.789943 6.388549 5.958931 7.101656 8.369170 4.627764 3.428356 3.896959 3.411929 4.315954 2.170416 1.091247 2.153737 9.733141 8.301168 7.085486 9.255450 2.505066 0.000000 6.911105 6.340599 4.968520 4.095487 4.967826 6.324605 2.616006 2.141712 3.397013 3.878889 4.970685 3.411811 2.163796 1.089999 8.002890 7.106438 4.747392 7.085834 4.320934 2.503317 0.000000 4.002370 2.691074 1.762745 2.807991 4.088886 4.565050 3.241821 2.808080 1.762748 2.690916 2.785484 4.002277 4.564997 4.088914 4.837516 2.785825 4.947455 5.655875 4.837336 5.655829 4.947630 0.000000 4.992356 4.801693 3.657499 2.358564 2.758694 4.145189 1.234733 2.358612 3.657501 4.801770 5.773379 4.992634 4.145536 2.759033 6.059112 5.773366 2.377230 4.786946 6.059434 4.787266 2.377904 4.476554 0.000000 1.2174964 0.4226740 0.3137504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; 0.000000 1.389005 0.000000 2.424629 1.408412 0.000000 2.815641 2.443324 1.410076 0.000000 2.412047 2.789253 2.423158 1.411415 0.000000 1.405618 2.423833 2.805755 2.440794 1.386501 0.000000 4.297135 3.833009 2.557743 1.483481 2.473940 3.766847 0.000000 5.239855 4.423799 3.015817 2.566590 3.832876 5.005046 1.483436 0.000000 5.190886 4.081040 2.768818 3.015688 4.423891 5.335663 2.557654 1.410098 0.000000 6.499482 5.298614 4.080936 4.423633 5.830596 6.729863 3.832933 2.443350 1.408371 0.000000 6.780870 5.475016 4.442436 5.069681 6.476128 7.216283 4.719647 3.429318 2.166736 1.091837 0.000000 7.608500 6.499573 5.190901 5.239841 6.592713 7.653506 4.297196 2.815737 2.424630 1.389018 2.156110 0.000000 7.653534 6.729997 5.335743 5.005104 6.223378 7.439127 3.766941 2.440838 2.805712 2.423802 3.415214 1.405625 0.000000 6.592781 5.830788 4.424047 3.832996 4.947922 6.223407 2.474058 1.411429 2.423122 2.789222 3.881058 2.412081 1.386510 0.000000 1.091789 2.147691 3.411335 3.907415 3.403472 2.171205 5.388813 6.308623 6.172553 7.433297 7.618942 8.597131 8.707137 7.672956 0.000000 2.156033 1.091803 2.166806 3.429306 3.881055 3.415175 4.719788 5.069983 4.442724 5.475203 5.432506 6.781116 7.216549 6.476433 2.475531 0.000000 3.411869 3.878931 3.396978 2.141610 1.090015 2.163918 2.615625 4.095073 4.968128 6.340180 7.105949 6.910788 6.324304 4.967533 4.320962 4.970694 0.000000 2.170348 3.411904 3.896997 3.428362 2.153798 1.091242 4.627707 5.958887 6.388476 7.789818 8.300905 8.667791 8.369203 7.101717 2.504853 4.315829 2.503611 0.000000 8.597076 7.433312 6.172500 6.308580 7.672872 8.707077 5.388882 3.907517 3.411311 2.147677 2.475575 1.091795 2.171289 3.403551 9.557492 7.619102 8.002578 9.733108 0.000000 8.667796 7.789943 6.388549 5.958931 7.101656 8.369170 4.627764 3.428356 3.896959 3.411929 4.315954 2.170416 1.091247 2.153737 9.733141 8.301168 7.085486 9.255450 2.505066 0.000000 6.911105 6.340599 4.968520 4.095487 4.967826 6.324605 2.616006 2.141712 3.397013 3.878889 4.970685 3.411811 2.163796 1.089999 8.002890 7.106438 4.747392 7.085834 4.320934 2.503317 0.000000 4.002370 2.691074 1.762745 2.807991 4.088886 4.565050 3.241821 2.808080 1.762748 2.690916 2.785484 4.002277 4.564997 4.088914 4.837516 2.785825 4.947455 5.655875 4.837336 5.655829 4.947630 0.000000 4.992356 4.801693 3.657499 2.358564 2.758694 4.145189 1.234733 2.358612 3.657501 4.801770 5.773379 4.992634 4.145536 2.759033 6.059112 5.773366 2.377230 4.786946 6.059434 4.787266 2.377904 4.476554 0.000000 1.2174964 0.4226740 0.3137504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -973.387621971326 -973.508743150838 -0.121121179511 -973.719046549710 -0.210303398873 -973.742277277020 -0.023230727309 -973.751931400934 -0.009654123914 -973.752139617092 -0.000208216158 -973.752175585914 -0.000035968823 -973.752178630713 -0.000003044799 -973.752178743114 -0.000000112401 -973.752178768144 -0.000000025030 -973.752178768879 -0.000000000735 -973.752178769377 -0.000000000498 -973.752178769382 -0.000000000005 -973.752178769 13 9.689595081963e+02 -4.266559081462e+03 1.332497938725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2159795735 LenY= 2159722933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT567.700S 2026-08-18T12:25:26.000 -10.21382 -10.21380 -10.21065 -10.21063 -10.20976 -10.20975 -10.20536 -10.20536 -10.20243 -10.20242 -7.97822 -5.94215 -5.93802 -5.93315 -1.03895 -0.89701 -0.87494 -0.82145 -0.78393 -0.77063 -0.76426 -0.71999 -0.66216 -0.63473 -0.61169 -0.60208 -0.55769 -0.54485 -0.49957 -0.47896 -0.47781 -0.47283 -0.44512 -0.44092 -0.43444 -0.43101 -0.42782 -0.39795 -0.38769 -0.37816 -0.37796 -0.36641 -0.35530 -0.34069 -0.32848 -0.27817 -0.27068 -0.27019 -0.26295 -0.22503 -0.07883 -0.03754 -0.01890 -0.01814 0.01886 0.05080 0.05822 0.08034 0.09098 0.10285 0.10696 0.12796 0.13011 0.14672 0.14908 0.15213 0.17093 0.20174 0.23099 0.24341 0.25350 0.28093 0.28633 0.28699 0.30705 0.32239 0.32974 0.38454 0.39226 0.40991 0.41076 0.42857 0.44744 0.44926 0.45263 0.45937 0.46458 0.47686 0.47938 0.48032 0.48143 0.48581 0.49088 0.49915 0.50282 0.50662 0.51045 0.51210 0.52045 0.52806 0.55348 0.55790 0.56621 0.57643 0.58670 0.61419 0.62352 0.62551 0.63019 0.63199 0.63288 0.64428 0.65736 0.65840 0.66893 0.68625 0.70198 0.71045 0.72159 0.74461 0.74688 0.74942 0.79998 0.82477 0.82749 0.84967 0.86727 0.87253 0.87619 0.89466 0.90011 0.91166 0.91360 0.92231 0.93481 0.96574 0.96638 0.96774 0.97630 0.98848 1.00576 1.01577 1.01671 1.02222 1.03252 1.04111 1.05116 1.05560 1.07032 1.08666 1.11896 1.14008 1.15835 1.16264 1.18694 1.20242 1.20290 1.27550 1.30108 1.32157 1.34009 1.34645 1.37239 1.40008 1.42884 1.44516 1.45981 1.46576 1.47041 1.47681 1.48958 1.49777 1.50406 1.50688 1.50848 1.54055 1.58581 1.60710 1.60777 1.61594 1.62389 1.63156 1.63880 1.64419 1.65685 1.66336 1.67213 1.68809 1.69185 1.72837 1.73450 1.75055 1.75698 1.77038 1.78334 1.78528 1.78615 1.79735 1.80418 1.82709 1.83059 1.83702 1.85187 1.85203 1.86323 1.90161 1.90836 1.93780 1.94545 1.94722 1.95930 1.98810 2.00020 2.01328 2.05688 2.08112 2.12148 2.16176 2.16458 2.17587 2.19292 2.20702 2.22510 2.28411 2.35026 2.36049 2.37004 2.38523 2.42208 2.43052 2.46035 2.54342 2.55459 2.63892 2.64570 2.69554 2.70167 2.71704 2.74262 2.76120 2.76840 2.81160 2.81809 2.99349 3.06145 3.33292 3.42245 3.47374 3.56245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 0.049537 0.076064 -0.200929 0.034314 0.063971 0.045740 0.106588 0.034241 -0.200912 0.076056 -0.006899 0.049515 0.045712 0.063995 -0.001387 -0.006910 -0.031921 -0.008077 -0.001376 -0.008069 -0.031815 0.116753 -0.264192 -0.00000 7.26180098e-01 -1.23505328e+00 1.82161135e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8458 -3.1392 0.0463 3.6419 -96.8629 -100.5035 -96.8672 35.2967 -0.2062 0.0818 1.2150 -2.4256 1.2106 35.2967 -0.2062 0.0818 1593.9628 -608.1760 -2.5359 687.3931 -477.8348 0.3616 596.7207 -197.8958 -0.2222 -0.4236 -21295.8837 -4137.8998 -106.3782 5222.0887 3.1664 3641.8895 0.8758 9.0430 -1.3324 -5667.9633 -4199.0444 -726.4576 2.5348 -1.4683 1038.5505 0 -973.7521788 9.164E-9 1.641E-4 0.903316,-1.8033798,0.9000638,26.2421942,-0.1533367,0.0608201 C01 [X(C13H8O1S1)] 0.7261801 -1.2350533 0.0182161 0.000067659 0.000055517 0.000000853 -0.000321034 -0.000093991 -0.000005302 -0.000136180 0.000196740 0.000003788 0.000076806 -0.000233043 0.000009640 -0.000304280 -0.000342834 0.000003060 0.000062597 0.000060167 -0.000002292 -0.000364528 0.000623227 -0.000047662 0.000168222 -0.000188055 0.000010336 -0.000107842 0.000215636 0.000003984 0.000239677 0.000227265 -0.000001276 -0.000145716 0.000077335 0.000000656 -0.000076258 -0.000039318 0.000000517 -0.000086492 -0.000018512 -0.000000897 0.000449701 0.000100705 0.000002646 0.000060924 0.000147300 -0.000001130 0.000001399 0.000165859 0.000000295 0.000178216 -0.000120117 0.000001508 0.000152105 -0.000040637 0.000000285 -0.000157562 0.000015923 -0.000000037 -0.000036094 -0.000157329 0.000000112 0.000018845 -0.000212640 0.000002035 0.000055900 -0.000094149 -0.000002696 0.000203935 -0.000345049 0.000021577 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; Gaussian 16 GINC-KIMIK2197 ASOLE TitleCard Required AM64L-G16RevA.03 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.2035 AuxInfo=1/0/N:6,13,1,12,5,14,2,10,4,8,3,9,7,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:23nC3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHSO1/rB:s1;s2;s3;s4;s1s5;s4;s7;s8;s9;s10;s10;s12;s8s13;s1;s2;s5;s6;s12;s13;s14;s3s9;s7;/rC:-9.1456,-.3853,.0081;-7.759,-.4653,.0198;-6.9823,.7096,.0147;-7.6078,1.9733,-.0023;-9.0183,2.0233,-.0139;-9.7835,.8671,-.0089;-6.8786,3.2651,-.0089;-5.3952,3.274,.0032;-4.5954,2.1128,.0205;-3.1911,2.2199,.0308;-2.5813,1.3143,.0441;-2.5864,3.4703,.0239;-3.3703,4.6369,.0067;-4.7527,4.5307,-.0034;-9.7363,-1.3034,.0123;-7.2646,-1.4386,.033;-9.4817,3.0098,-.0271;-10.873,.9284,-.018;-1.4969,3.5397,.0319;-2.894,5.6187,.0014;-5.389,5.4156,-.0168;-5.2359,.4706,.031;-7.5043,4.3294,-.0246; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 32 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "TX.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 14 2 6 15 3 16 4 22 5 7 6 17 18 8 23 9 14 10 22 11 12 13 19 14 20 21 1.389 1.4056 1.0918 1.4084 1.0918 1.4101 1.7627 1.4114 1.4835 1.3865 1.09 1.0912 1.4834 1.2347 1.4101 1.4114 1.4084 1.7627 1.0918 1.389 1.4056 1.0918 1.3865 1.0912 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 13 12 12 14 8 8 13 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 22 6 15 15 3 16 16 4 22 22 5 7 7 6 17 17 5 18 18 8 23 23 9 14 14 10 22 22 11 12 12 13 19 19 14 20 20 13 21 21 9 120.2963 119.4505 120.2532 120.162 120.2313 119.6067 120.1988 115.6708 124.1304 118.3691 124.2242 117.4067 121.4659 117.196 121.3381 119.5079 120.2153 120.2769 119.7814 120.1056 120.113 124.2185 117.4177 118.3638 120.2024 124.1356 115.662 119.601 120.1642 120.2348 120.2923 119.4477 120.26 119.5095 120.2206 120.2699 121.4679 117.2053 121.3269 103.5099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 15 15 2 2 15 15 1 1 16 16 2 2 22 22 2 4 3 3 7 7 3 3 5 5 4 4 17 17 4 4 23 23 7 7 14 14 7 7 9 9 8 8 22 22 8 10 9 9 11 11 10 10 19 19 12 12 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 22 22 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 22 22 12 12 12 12 13 13 13 13 14 14 14 14 3 16 3 16 5 18 5 18 4 22 4 22 5 7 5 7 9 9 6 17 6 17 8 23 8 23 1 18 1 18 9 14 9 14 10 22 10 22 13 21 13 21 11 12 11 12 3 3 13 19 13 19 14 20 14 20 8 21 8 21 0.0011 -179.9978 -179.9979 0.0031 0.0031 -179.9973 -179.9979 0.0017 -0.003 179.9912 179.9959 -0.0099 0.0007 179.9984 -179.993 0.0047 -179.9915 0.0024 0.0036 -179.9993 -179.9943 0.0028 -0.0171 179.9694 179.9806 -0.0329 -0.0055 179.9949 179.9975 -0.0021 0.0228 -179.9849 -179.9637 0.0286 179.9859 -0.0156 -0.0063 179.9922 -179.9896 0.0089 0.0032 -179.9983 -179.9934 0.0048 0.008 -179.9939 0.0028 -179.9986 0.0001 -179.9988 179.9983 -0.0006 -0.0033 179.9968 179.9956 -0.0043 0.0016 -179.9968 -179.9985 0.003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00332 0.00918 0.01039 0.01756 0.01767 0.01791 0.01797 0.02147 0.02189 0.02258 0.02286 0.02494 0.02529 0.02532 0.02622 0.02760 0.02768 0.02878 0.02903 0.04640 0.10590 0.10610 0.11189 0.11231 0.12070 0.12080 0.12246 0.12255 0.15979 0.17586 0.17621 0.18470 0.19034 0.19067 0.19277 0.20363 0.21903 0.21905 0.24159 0.24619 0.27681 0.29093 0.32437 0.34918 0.35774 0.35814 0.36003 0.36029 0.36186 0.36196 0.36686 0.36805 0.39968 0.40799 0.41847 0.43724 0.44718 0.45818 0.47707 0.47769 0.51165 0.51286 0.75950 Angle between quadratic step and forces= 32.84 degrees. 1 2 0.00048014 0.00000023 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 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 2.62484 2.65623 2.06318 2.66151 2.06321 2.66466 3.33110 2.66719 2.80337 2.62011 2.05983 2.06215 2.80329 2.33331 2.66470 2.66721 2.66143 3.33111 2.06327 2.62486 2.65625 2.06319 2.62012 2.06216 2.05980 2.09957 2.08480 2.09881 2.09722 2.09843 2.08753 2.09787 2.01884 2.16648 2.06593 2.16812 2.04913 2.11998 2.04546 2.11775 2.08581 2.09815 2.09923 2.09058 2.09624 2.09637 2.16802 2.04933 2.06584 2.09793 2.16657 2.01868 2.08743 2.09726 2.09849 2.09950 2.08476 2.09893 2.08583 2.09825 2.09911 2.12001 2.04562 2.11755 1.80659 0.00002 -3.14155 -3.14156 0.00005 0.00005 -3.14155 -3.14156 0.00003 -0.00005 3.14144 3.14152 -0.00017 0.00001 3.14156 -3.14147 0.00008 -3.14145 0.00004 0.00006 -3.14158 -3.14149 0.00005 -0.00030 3.14106 3.14125 -0.00057 -0.00010 3.14150 3.14155 -0.00004 0.00040 -3.14133 -3.14096 0.00050 3.14135 -0.00027 -0.00011 3.14146 -3.14141 0.00016 0.00006 -3.14156 -3.14148 0.00008 0.00014 -3.14149 0.00005 -3.14157 0.00000 -3.14157 3.14156 -0.00001 -0.00006 3.14154 3.14152 -0.00007 0.00003 -3.14154 -3.14157 0.00005 -0.00025 -0.00027 -0.00016 0.00001 -0.00015 -0.00024 0.00007 0.00002 0.00025 -0.00027 -0.00019 -0.00015 0.00025 -0.00040 -0.00024 0.00002 0.00001 0.00007 -0.00015 -0.00025 -0.00026 -0.00016 -0.00027 -0.00016 -0.00018 -0.00001 0.00003 -0.00002 0.00007 0.00005 -0.00011 -0.00003 -0.00001 0.00004 -0.00014 0.00003 0.00011 0.00013 -0.00018 0.00005 -0.00002 -0.00002 0.00005 -0.00012 0.00006 0.00006 0.00003 0.00010 -0.00013 -0.00003 0.00004 -0.00001 -0.00011 0.00007 0.00005 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00013 -0.00018 0.00005 -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 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 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0.00021 0.00022 0.00034 -0.00039 -0.00064 -0.00034 -0.00043 -0.00072 -0.00044 -0.00042 -0.00009 0.00028 -0.00019 0.00028 0.00062 -0.00089 -0.00008 -0.00014 0.00021 -0.00046 0.00031 0.00015 0.00056 -0.00130 0.00074 -0.00020 -0.00018 0.00038 -0.00076 0.00038 0.00038 0.00032 0.00014 -0.00045 -0.00007 0.00021 -0.00014 -0.00089 0.00026 0.00062 -0.00009 0.00029 -0.00020 -0.00020 -0.00019 0.00040 0.00055 -0.00130 0.00075 -0.00028 0.00000 -0.00004 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00008 0.00003 0.00001 -0.00002 -0.00005 0.00009 0.00014 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00027 -0.00004 0.00025 0.00004 0.00003 0.00001 0.00000 -0.00006 0.00000 -0.00035 -0.00028 0.00011 0.00019 0.00004 0.00013 -0.00005 -0.00005 0.00001 0.00001 -0.00007 -0.00005 -0.00014 -0.00013 -0.00021 -0.00013 0.00000 -0.00000 0.00002 0.00002 0.00005 0.00004 0.00005 0.00004 -0.00006 -0.00006 -0.00005 -0.00005 2.62420 2.65587 2.06276 2.66173 2.06282 2.66399 3.33145 2.66739 2.80423 2.61940 2.05940 2.06172 2.80415 2.33254 2.66402 2.66742 2.66166 3.33145 2.06289 2.62422 2.65590 2.06277 2.61941 2.06172 2.05938 2.09947 2.08509 2.09863 2.09750 2.09905 2.08664 2.09779 2.01870 2.16670 2.06547 2.16843 2.04929 2.12054 2.04416 2.11849 2.08560 2.09798 2.09961 2.08982 2.09662 2.09675 2.16834 2.04946 2.06539 2.09786 2.16678 2.01854 2.08655 2.09753 2.09911 2.09941 2.08504 2.09873 2.08563 2.09805 2.09950 2.12056 2.04432 2.11830 1.80630 0.00002 3.14159 -3.14156 0.00002 0.00004 -3.14155 -3.14157 0.00002 -0.00006 3.14148 3.14155 -0.00009 0.00005 3.14157 -3.14149 0.00004 -3.14136 0.00018 0.00001 3.14158 -3.14152 0.00005 -0.00031 3.14133 3.14122 -0.00033 -0.00005 3.14154 3.14156 -0.00003 0.00034 -3.14133 -3.14131 0.00022 3.14146 -0.00008 -0.00007 3.14158 -3.14146 0.00010 0.00006 -3.14155 -3.14154 0.00003 -0.00000 3.14157 -0.00016 3.14149 0.00000 -3.14157 3.14158 0.00000 -0.00001 3.14158 3.14157 -0.00003 -0.00003 3.14159 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000101 0.001965 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.982921e-06 Grimme-D3(BJ) -0.0581024690 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.389005 0.000000 2.424629 1.408412 0.000000 2.815641 2.443324 1.410076 0.000000 2.412047 2.789253 2.423158 1.411415 0.000000 1.405618 2.423833 2.805755 2.440794 1.386501 0.000000 4.297135 3.833009 2.557743 1.483481 2.473940 3.766847 0.000000 5.239855 4.423799 3.015817 2.566590 3.832876 5.005046 1.483436 0.000000 5.190886 4.081040 2.768818 3.015688 4.423891 5.335663 2.557654 1.410098 0.000000 6.499482 5.298614 4.080936 4.423633 5.830596 6.729863 3.832933 2.443350 1.408371 0.000000 6.780870 5.475016 4.442436 5.069681 6.476128 7.216283 4.719647 3.429318 2.166736 1.091837 0.000000 7.608500 6.499573 5.190901 5.239841 6.592713 7.653506 4.297196 2.815737 2.424630 1.389018 2.156110 0.000000 7.653534 6.729997 5.335743 5.005104 6.223378 7.439127 3.766941 2.440838 2.805712 2.423802 3.415214 1.405625 0.000000 6.592781 5.830788 4.424047 3.832996 4.947922 6.223407 2.474058 1.411429 2.423122 2.789222 3.881058 2.412081 1.386510 0.000000 1.091789 2.147691 3.411335 3.907415 3.403472 2.171205 5.388813 6.308623 6.172553 7.433297 7.618942 8.597131 8.707137 7.672956 0.000000 2.156033 1.091803 2.166806 3.429306 3.881055 3.415175 4.719788 5.069983 4.442724 5.475203 5.432506 6.781116 7.216549 6.476433 2.475531 0.000000 3.411869 3.878931 3.396978 2.141610 1.090015 2.163918 2.615625 4.095073 4.968128 6.340180 7.105949 6.910788 6.324304 4.967533 4.320962 4.970694 0.000000 2.170348 3.411904 3.896997 3.428362 2.153798 1.091242 4.627707 5.958887 6.388476 7.789818 8.300905 8.667791 8.369203 7.101717 2.504853 4.315829 2.503611 0.000000 8.597076 7.433312 6.172500 6.308580 7.672872 8.707077 5.388882 3.907517 3.411311 2.147677 2.475575 1.091795 2.171289 3.403551 9.557492 7.619102 8.002578 9.733108 0.000000 8.667796 7.789943 6.388549 5.958931 7.101656 8.369170 4.627764 3.428356 3.896959 3.411929 4.315954 2.170416 1.091247 2.153737 9.733141 8.301168 7.085486 9.255450 2.505066 0.000000 6.911105 6.340599 4.968520 4.095487 4.967826 6.324605 2.616006 2.141712 3.397013 3.878889 4.970685 3.411811 2.163796 1.089999 8.002890 7.106438 4.747392 7.085834 4.320934 2.503317 0.000000 4.002370 2.691074 1.762745 2.807991 4.088886 4.565050 3.241821 2.808080 1.762748 2.690916 2.785484 4.002277 4.564997 4.088914 4.837516 2.785825 4.947455 5.655875 4.837336 5.655829 4.947630 0.000000 4.992356 4.801693 3.657499 2.358564 2.758694 4.145189 1.234733 2.358612 3.657501 4.801770 5.773379 4.992634 4.145536 2.759033 6.059112 5.773366 2.377230 4.786946 6.059434 4.787266 2.377904 4.476554 0.000000 1.2174964 0.4226740 0.3137504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -973.752178769422 -973.752178769 1 9.689595106631e+02 -4.266559066338e+03 1.332497921133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2159795735 LenY= 2159722933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6911 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=534918276. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.52D-14 1.39D-09 XBig12= 3.51D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.52D-14 1.39D-09 XBig12= 5.98D+01 1.13D+00. 69 vectors produced by pass 2 Test12= 1.52D-14 1.39D-09 XBig12= 6.14D-01 8.53D-02. 69 vectors produced by pass 3 Test12= 1.52D-14 1.39D-09 XBig12= 2.30D-03 6.06D-03. 69 vectors produced by pass 4 Test12= 1.52D-14 1.39D-09 XBig12= 4.60D-06 2.55D-04. 64 vectors produced by pass 5 Test12= 1.52D-14 1.39D-09 XBig12= 4.94D-09 7.87D-06. 21 vectors produced by pass 6 Test12= 1.52D-14 1.39D-09 XBig12= 3.50D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 1.39D-09 XBig12= 2.30D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.085 40.964 276.565 1.650 -1.665 67.432 374.336 14.666 358.020 2.115 -2.411 92.730 (Enter /mnt/data/applications/G16/g16/l716.exe) PT3893.600S 2026-08-18T13:30:28.000 -10.21382 -10.21380 -10.21065 -10.21063 -10.20976 -10.20975 -10.20536 -10.20536 -10.20243 -10.20242 -7.97822 -5.94215 -5.93802 -5.93316 -1.03895 -0.89701 -0.87494 -0.82145 -0.78393 -0.77063 -0.76426 -0.71999 -0.66216 -0.63473 -0.61169 -0.60208 -0.55769 -0.54485 -0.49957 -0.47896 -0.47781 -0.47283 -0.44512 -0.44092 -0.43444 -0.43101 -0.42782 -0.39795 -0.38769 -0.37816 -0.37796 -0.36641 -0.35530 -0.34069 -0.32848 -0.27817 -0.27068 -0.27019 -0.26295 -0.22503 -0.07883 -0.03754 -0.01890 -0.01814 0.01886 0.05080 0.05822 0.08034 0.09098 0.10285 0.10696 0.12796 0.13011 0.14672 0.14908 0.15213 0.17093 0.20174 0.23099 0.24341 0.25350 0.28093 0.28633 0.28699 0.30705 0.32239 0.32974 0.38454 0.39226 0.40991 0.41076 0.42857 0.44744 0.44926 0.45263 0.45937 0.46458 0.47686 0.47938 0.48032 0.48143 0.48581 0.49088 0.49915 0.50282 0.50662 0.51045 0.51210 0.52045 0.52806 0.55348 0.55790 0.56621 0.57643 0.58670 0.61419 0.62352 0.62551 0.63019 0.63199 0.63288 0.64428 0.65736 0.65840 0.66893 0.68625 0.70198 0.71045 0.72159 0.74461 0.74688 0.74942 0.79998 0.82477 0.82749 0.84967 0.86727 0.87253 0.87619 0.89466 0.90011 0.91166 0.91360 0.92231 0.93481 0.96574 0.96638 0.96774 0.97630 0.98848 1.00576 1.01577 1.01671 1.02222 1.03252 1.04111 1.05116 1.05560 1.07032 1.08666 1.11896 1.14008 1.15835 1.16264 1.18694 1.20242 1.20290 1.27550 1.30108 1.32157 1.34009 1.34645 1.37239 1.40008 1.42884 1.44516 1.45981 1.46576 1.47041 1.47681 1.48958 1.49777 1.50406 1.50688 1.50848 1.54055 1.58581 1.60710 1.60777 1.61594 1.62389 1.63156 1.63880 1.64419 1.65685 1.66336 1.67213 1.68809 1.69185 1.72837 1.73450 1.75055 1.75698 1.77038 1.78334 1.78528 1.78615 1.79735 1.80418 1.82709 1.83059 1.83702 1.85187 1.85203 1.86323 1.90161 1.90836 1.93780 1.94545 1.94722 1.95930 1.98810 2.00020 2.01328 2.05688 2.08112 2.12148 2.16176 2.16458 2.17587 2.19292 2.20702 2.22510 2.28411 2.35026 2.36049 2.37004 2.38523 2.42208 2.43052 2.46035 2.54342 2.55459 2.63892 2.64570 2.69554 2.70167 2.71704 2.74262 2.76120 2.76840 2.81160 2.81809 2.99349 3.06145 3.33292 3.42245 3.47374 3.56245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C H C C C H H H H H H H S O 0.049537 0.076065 -0.200929 0.034314 0.063970 0.045740 0.106589 0.034241 -0.200912 0.076056 -0.006899 0.049515 0.045712 0.063995 -0.001387 -0.006911 -0.031920 -0.008077 -0.001376 -0.008069 -0.031814 0.116753 -0.264192 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 13 14 22 23 C C C C C C C C C C C C C S O 0.048150 0.069154 -0.200929 0.034314 0.032050 0.037663 0.106589 0.034241 -0.200912 0.069157 0.048139 0.037643 0.032180 0.116753 -0.264192 -0.00000 7.26180754e-01 -1.23505434e+00 1.82161283e-02 3.22085008e+02 4.09637140e+01 2.76564681e+02 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