Gaussian 09 GINC-KIMIK2097 CBGUSER 000141136 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.4097999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19793.inp" -scrdir="/scratch/" chk=000141136.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141136 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 32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 23 24 18 25 26 1.7451 1.7801 1.7451 1.7802 1.7451 1.7802 1.7451 1.7802 1.339 1.3986 1.3933 1.3934 1.3986 1.3932 1.3934 1.3957 1.0863 1.3957 1.0863 1.3958 1.0864 1.3956 1.0863 1.3976 1.0863 1.0863 1.3976 1.0863 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 94.5324 94.5265 94.531 94.5265 117.8585 121.0815 121.0599 117.8613 121.0787 121.0599 116.5406 123.1143 120.3451 116.5419 123.1057 120.3523 116.5392 123.1136 120.3472 116.5419 123.1057 120.3523 119.3381 121.1363 119.5255 119.331 121.1435 119.5254 119.3346 121.1436 119.5218 119.3346 121.1383 119.5271 120.3167 119.8685 119.8148 120.3166 119.8685 119.8149 120.3182 119.867 119.8148 120.3131 119.8746 119.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 1 1 8 8 2 2 7 7 3 3 13 13 3 3 10 10 4 4 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 13 13 25 25 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 15 19 15 19 16 20 16 20 4 14 4 14 17 21 17 21 18 22 18 22 16 23 16 23 15 24 15 24 18 25 18 25 17 26 17 26 12 24 12 24 14 26 14 26 0.0439 -179.8917 -0.023 179.9559 -0.0456 179.89 0.0286 -179.935 0.0501 -179.9066 -0.0152 179.9459 -0.0597 179.897 0.0481 -179.937 -179.9962 0.0485 0.0703 -179.885 -0.004 179.9607 -179.9835 -0.0188 -179.9786 0.0225 -0.0005 -179.9994 179.9905 -0.0228 0.0283 -179.9851 -0.0229 179.9626 -179.9852 0.0003 -179.9791 0.0254 -0.0194 179.985 179.9986 -0.0038 0.014 -179.9883 0.01 -179.9968 -179.9911 0.0021 -0.0187 179.9894 179.9944 0.0025 0.0242 -179.9921 -179.9802 0.0035 -0.0093 179.988 179.993 -0.0097 -0.0004 179.9915 -179.9936 -0.0016 -0.0099 179.9928 -179.9936 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 8005 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00961 0.00961 0.01642 0.01642 0.01720 0.01720 0.01932 0.01932 0.01997 0.01997 0.02130 0.02130 0.02137 0.02137 0.02138 0.02138 0.02161 0.02162 0.02162 0.02162 0.02164 0.02164 0.02896 0.15924 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.17532 0.22000 0.22000 0.22602 0.23099 0.24503 0.24503 0.25000 0.25000 0.25000 0.25000 0.25000 0.26935 0.27529 0.27533 0.27626 0.29199 0.30295 0.30815 0.30817 0.35233 0.35236 0.35243 0.35243 0.35245 0.35245 0.35247 0.35312 0.40447 0.40710 0.42408 0.42409 0.45159 0.45339 0.46240 0.46549 0.46553 0.46571 0.46637 0.48450 0.60113 RFO step: Lambda=-3.71617017D-06. 1 2 0.00077848 0.00000011 0.00000015 0.00000012 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 R26 R27 R28 R29 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 A41 A42 A43 A44 A45 A46 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 D61 D62 D63 D64 D65 D66 D67 D68 3.46869 3.45023 3.46872 3.45023 3.46868 3.45023 3.46872 3.45023 2.56863 2.67691 2.66378 2.66377 2.67691 2.66378 2.66377 2.67305 2.06881 2.67305 2.06881 2.67305 2.06880 2.67306 2.06881 2.67207 2.06887 2.06887 2.67207 2.06887 2.06887 1.65881 1.65880 1.65881 1.65880 2.00869 2.13725 2.13724 2.00869 2.13726 2.13724 2.04924 2.13262 2.10133 2.04924 2.13262 2.10133 2.04924 2.13262 2.10133 2.04924 2.13262 2.10133 2.08151 2.10085 2.10082 2.08152 2.10085 2.10082 2.08151 2.10085 2.10082 2.08152 2.10085 2.10082 2.10034 2.08424 2.09860 2.10034 2.08424 2.09860 2.10034 2.08424 2.09860 2.10034 2.08424 2.09861 0.00151 -3.14027 -0.00094 3.14086 -0.00149 3.14029 0.00087 -3.14091 0.00156 -3.14020 -0.00099 3.14084 -0.00153 3.14023 0.00088 -3.14089 -3.14137 0.00003 0.00001 3.14142 0.00005 -3.14135 3.14144 0.00004 3.14132 -0.00028 -0.00006 3.14152 -3.14138 0.00022 0.00001 -3.14158 0.00007 -3.14134 3.14144 0.00002 3.14131 -0.00030 -0.00004 3.14154 -3.14139 0.00020 0.00002 -3.14157 0.00003 3.14159 -3.14155 0.00000 -0.00004 -3.14159 3.14155 0.00000 0.00003 3.14158 -3.14156 0.00000 -0.00004 -3.14158 3.14155 0.00001 0.00002 3.14156 -3.14153 0.00001 0.00002 3.14156 -3.14154 0.00000 0.00005 -0.00033 0.00004 -0.00033 0.00005 -0.00033 0.00004 -0.00033 -0.00078 -0.00049 0.00007 0.00008 -0.00049 0.00007 0.00008 -0.00022 -0.00006 -0.00022 -0.00006 -0.00022 -0.00006 -0.00023 -0.00006 0.00014 -0.00006 -0.00006 0.00014 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00010 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00013 -0.00021 0.00009 0.00013 -0.00021 0.00008 0.00013 -0.00021 0.00008 0.00013 -0.00021 0.00009 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 0.00022 0.00082 0.00022 0.00082 0.00022 0.00082 0.00022 -0.00047 -0.00058 -0.00004 -0.00004 -0.00058 -0.00004 -0.00004 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00021 -0.00006 -0.00006 -0.00021 -0.00006 -0.00006 0.00012 0.00012 0.00012 0.00012 -0.00051 0.00025 0.00025 -0.00051 0.00025 0.00026 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00133 -0.00007 -0.00133 -0.00006 -0.00133 -0.00007 -0.00133 -0.00100 -0.00079 0.00025 0.00025 -0.00079 0.00025 0.00025 -0.00038 -0.00008 -0.00038 -0.00008 -0.00037 -0.00008 -0.00038 -0.00008 0.00055 -0.00011 -0.00011 0.00055 -0.00011 -0.00011 -0.00040 -0.00040 -0.00040 -0.00040 0.00011 -0.00006 -0.00006 0.00011 -0.00006 -0.00005 0.00034 -0.00066 0.00032 0.00035 -0.00067 0.00032 0.00034 -0.00066 0.00032 0.00034 -0.00067 0.00032 -0.00049 0.00056 -0.00007 -0.00049 0.00056 -0.00007 -0.00049 0.00056 -0.00007 -0.00049 0.00056 -0.00007 0.00017 -0.00006 -0.00010 0.00017 -0.00007 -0.00010 0.00016 -0.00006 -0.00010 0.00017 -0.00006 -0.00010 0.00027 0.00008 -0.00015 -0.00010 -0.00029 -0.00009 0.00019 0.00014 0.00026 0.00004 -0.00013 -0.00010 -0.00028 -0.00006 0.00020 0.00014 0.00023 -0.00001 0.00001 -0.00022 -0.00003 0.00002 -0.00008 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00005 -0.00001 0.00000 -0.00005 0.00001 -0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00005 0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00076 -0.00110 0.00075 -0.00111 0.00076 -0.00111 0.00075 -0.00111 -0.00147 -0.00137 0.00021 0.00022 -0.00137 0.00022 0.00022 -0.00047 -0.00018 -0.00047 -0.00018 -0.00047 -0.00017 -0.00047 -0.00018 0.00035 -0.00018 -0.00018 0.00035 -0.00018 -0.00018 -0.00028 -0.00028 -0.00028 -0.00028 -0.00039 0.00019 0.00020 -0.00039 0.00019 0.00020 0.00048 -0.00084 0.00036 0.00048 -0.00084 0.00036 0.00048 -0.00084 0.00036 0.00048 -0.00084 0.00036 -0.00050 0.00054 -0.00004 -0.00050 0.00054 -0.00004 -0.00050 0.00054 -0.00004 -0.00050 0.00054 -0.00004 0.00014 -0.00005 -0.00008 0.00014 -0.00005 -0.00008 0.00013 -0.00005 -0.00008 0.00014 -0.00005 -0.00009 0.00028 0.00012 -0.00015 -0.00012 -0.00030 -0.00014 0.00020 0.00017 0.00027 0.00009 -0.00013 -0.00012 -0.00030 -0.00011 0.00022 0.00016 0.00018 -0.00002 0.00000 -0.00019 -0.00004 0.00000 -0.00007 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00005 0.00000 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 3.46945 3.44912 3.46946 3.44912 3.46944 3.44912 3.46946 3.44912 2.56716 2.67554 2.66399 2.66399 2.67554 2.66399 2.66399 2.67259 2.06863 2.67259 2.06863 2.67259 2.06863 2.67259 2.06863 2.67241 2.06869 2.06869 2.67241 2.06869 2.06869 1.65852 1.65852 1.65852 1.65852 2.00830 2.13745 2.13744 2.00830 2.13745 2.13744 2.04972 2.13178 2.10169 2.04972 2.13178 2.10169 2.04972 2.13178 2.10169 2.04972 2.13178 2.10169 2.08102 2.10139 2.10078 2.08102 2.10139 2.10078 2.08102 2.10139 2.10078 2.08102 2.10139 2.10077 2.10048 2.08419 2.09852 2.10048 2.08419 2.09852 2.10048 2.08419 2.09852 2.10048 2.08419 2.09852 0.00180 -3.14015 -0.00109 3.14074 -0.00179 3.14016 0.00107 -3.14075 0.00183 -3.14012 -0.00112 3.14072 -0.00183 3.14012 0.00110 -3.14073 -3.14120 0.00001 0.00002 3.14123 0.00001 -3.14135 3.14137 0.00000 3.14132 -0.00029 -0.00002 3.14155 -3.14134 0.00027 0.00002 -3.14156 0.00001 -3.14135 3.14137 0.00001 3.14132 -0.00029 -0.00002 3.14155 -3.14133 0.00027 0.00002 -3.14157 0.00002 3.14159 -3.14156 0.00001 -0.00002 3.14159 3.14156 -0.00001 0.00002 3.14159 -3.14156 0.00001 -0.00002 -3.14159 3.14156 -0.00001 0.00000 3.14157 -3.14156 0.00001 0.00000 3.14157 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000779 0.000125 0.002453 0.000779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.220601e-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 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 15 19 16 20 17 21 18 22 16 23 24 18 25 26 1.8356 1.8258 1.8356 1.8258 1.8355 1.8258 1.8356 1.8258 1.3593 1.4166 1.4096 1.4096 1.4166 1.4096 1.4096 1.4145 1.0948 1.4145 1.0948 1.4145 1.0948 1.4145 1.0948 1.414 1.0948 1.0948 1.414 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 7 7 15 8 8 16 9 9 17 10 10 18 11 11 16 12 12 15 13 13 18 14 14 17 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 95.0426 95.0423 95.0426 95.0423 115.0896 122.4556 122.4548 115.0896 122.4558 122.4546 117.4129 122.19 120.3972 117.4126 122.1902 120.3973 117.4126 122.19 120.3974 117.4127 122.1902 120.3971 119.262 120.3699 120.3681 119.2621 120.3698 120.3681 119.2619 120.37 120.3681 119.2621 120.3699 120.368 120.3408 119.4181 120.2411 120.3406 119.4182 120.2412 120.3408 119.418 120.2412 120.3407 119.418 120.2413 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 1 1 8 8 2 2 7 7 3 3 13 13 3 3 10 10 4 4 9 9 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 13 13 25 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 15 19 15 19 16 20 16 20 4 14 4 14 17 21 17 21 18 22 18 22 16 23 16 23 15 24 15 24 18 25 18 25 17 26 17 26 12 24 12 24 14 26 14 0.0865 -179.9245 -0.054 179.9578 -0.0854 179.9256 0.0499 -179.9611 0.0894 -179.9205 -0.0566 179.9568 -0.0877 179.9222 0.0505 -179.9597 -179.9874 0.0019 0.0008 179.9901 0.0029 -179.9863 179.9913 0.0022 179.9845 -0.0161 -0.0034 179.9961 -179.9878 0.0124 0.0008 -179.999 0.0043 -179.9857 179.9911 0.0011 179.9837 -0.0169 -0.0025 179.9968 -179.9881 0.0117 0.0014 -179.9987 0.0017 179.9996 -179.9978 0.0002 -0.0025 180.0004 179.9973 0.0002 0.0014 179.9995 -179.9979 0.0002 -0.0025 -179.9993 179.9976 0.0008 0.0013 179.9984 -179.9967 0.0004 0.0011 179.9979 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 296.4097999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989500 0.000000 4.335804 3.140200 0.000000 3.140300 4.335593 2.989500 0.000000 1.745104 1.745139 2.692682 2.692515 0.000000 2.692765 2.692515 1.745053 1.745139 1.339000 0.000000 1.780092 2.711172 5.216696 4.799156 2.589416 3.895519 0.000000 2.711035 1.780225 4.799207 5.216570 2.589417 3.895448 1.398600 0.000000 5.216787 4.799156 1.780181 2.711172 3.895519 2.589416 6.478219 6.325400 0.000000 4.799306 5.216570 2.711093 1.780225 3.895448 2.589417 6.325400 6.478133 1.398600 0.000000 2.796402 4.026219 6.604969 5.935905 3.953031 5.226543 1.393286 2.422039 7.815953 7.560657 0.000000 4.026227 2.796500 5.935910 6.604925 3.953106 5.226492 2.422216 1.393389 7.560639 7.815900 2.806601 0.000000 6.604969 5.935805 2.796402 4.026150 5.226447 3.952938 7.815857 7.560557 1.393200 2.421989 9.170150 8.730100 0.000000 5.936010 6.604925 4.026296 2.796500 5.226492 3.953105 7.560639 7.815900 2.422216 1.393389 8.730200 9.170245 2.806601 0.000000 4.078147 4.561785 7.469374 7.184226 4.949967 6.278426 2.407205 2.783709 8.843828 8.732601 1.395662 2.422884 10.154855 9.959947 0.000000 4.561750 4.078224 7.184240 7.469344 4.949997 6.278406 2.783812 2.407206 8.732602 8.843796 2.422887 1.395660 9.959848 10.154952 1.397600 0.000000 7.469440 7.184237 4.078264 4.561737 6.278415 4.949952 8.843812 8.732601 2.407205 2.783658 10.154932 9.959954 1.395798 2.422797 11.227117 11.139800 0.000000 7.184328 7.469373 4.561886 4.078205 6.278417 4.950011 8.732602 8.843812 2.783863 2.407205 9.959941 10.154973 2.423024 1.395610 11.139800 11.227142 1.397600 0.000000 2.980770 4.875445 7.160974 6.032787 4.468298 5.629972 2.164838 3.413191 8.189195 7.752355 1.086304 3.892830 9.572391 8.812398 2.149940 3.403072 10.448308 10.109835 0.000000 4.875475 2.980901 6.032775 7.160920 4.468414 5.629888 3.413381 2.165007 7.752310 8.189118 3.892830 1.086304 8.812299 9.572482 3.403069 2.149938 10.109870 10.448368 4.979001 0.000000 7.161113 6.032803 2.980898 4.875526 5.630017 4.468354 8.189234 7.752378 2.164921 3.413284 9.572523 8.812410 1.086405 3.892930 10.448369 10.109871 2.150106 3.403260 10.076336 8.760201 0.000000 6.032775 7.160837 4.875475 2.980807 5.629799 4.468331 7.752213 8.189026 3.413346 2.164951 8.812299 9.572391 3.892830 1.086303 10.109754 10.448242 3.403011 2.149910 8.760101 10.076199 4.979101 0.000000 4.948830 5.647917 8.532293 8.086551 5.972788 7.287997 3.392874 3.869981 9.867351 9.690143 2.153589 3.404721 11.193707 10.878743 1.086286 2.154759 12.236677 12.094361 2.471989 4.295075 11.512962 10.963958 0.000000 5.647884 4.948925 8.086558 8.532261 5.972833 7.287966 3.870086 3.392908 9.690134 9.867312 3.404726 2.153588 10.878644 11.193804 2.154762 1.086287 12.094371 12.236709 4.295081 2.471986 10.964071 11.512834 2.477801 0.000000 8.532355 8.086554 4.948935 5.647869 7.287980 5.972767 9.867331 9.690137 3.392858 3.869931 11.193780 10.878744 2.153696 3.404643 12.236677 12.094361 1.086286 2.154759 11.512897 10.964069 2.472090 4.295038 13.258371 13.024800 0.000000 8.086755 8.532388 5.648107 4.949020 7.288081 5.972951 9.690239 9.867430 3.870223 3.393022 10.878843 11.193925 3.404929 2.153680 12.094471 12.236808 2.154806 1.086374 10.964148 11.513056 4.295304 2.472108 13.024900 13.258507 2.477801 0.000000 1.1026046 0.1461387 0.1290365 -9.95251 -9.95217 -9.95217 -9.95063 -9.95004 -9.91982 -9.91981 -9.91979 -9.91979 -9.91380 -9.91379 -9.91344 -9.91343 -7.72329 -7.72327 -7.72325 -7.72322 -5.74616 -5.74615 -5.74614 -5.74613 -5.74085 -5.74085 -5.74084 -5.74083 -5.73232 -5.73231 -5.73230 -5.73230 -0.85730 -0.83855 -0.79518 -0.77154 -0.74324 -0.73317 -0.71304 -0.68422 -0.67272 -0.67198 -0.61369 -0.56461 -0.56208 -0.56007 -0.54336 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0.88882 0.90681 0.91155 0.91481 0.92560 0.92567 0.96067 0.96288 0.97217 1.00230 1.01363 1.03898 1.03999 1.12127 1.12173 1.12511 1.13395 1.16603 1.20189 1.20675 1.20839 1.26737 1.30343 1.45298 1.45707 5.05562 5.08386 5.09675 5.11108 5.11508 5.12381 5.16026 5.16105 5.20547 5.22730 5.31300 5.40146 7.34946 7.55945 7.59662 7.76043 22.26646 22.29886 22.39702 22.53073 22.53525 22.56409 22.56494 22.65985 22.66047 22.66088 22.66869 22.77602 22.78688 22.78810 191.59805 191.84388 191.89095 192.08723 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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7.993337 1.094765 3.937827 9.825619 9.068340 2.182920 3.446915 10.718917 10.381673 0.000000 4.956705 2.996554 6.240863 7.384982 4.575235 5.759178 3.445995 2.178512 7.993356 8.427496 3.937827 1.094765 9.068358 9.825633 3.446914 2.182921 10.381689 10.718934 5.032592 0.000000 7.384971 6.240860 2.996555 4.956706 5.759176 4.575223 8.427485 7.993351 2.178514 3.445998 9.825623 9.068357 1.094764 3.937826 10.718926 10.381687 2.182919 3.446912 10.312802 9.001512 0.000000 6.240855 7.384987 4.956708 2.996556 5.759179 4.575237 7.993346 8.427495 3.445995 2.178514 9.068345 9.825632 3.937828 1.094765 10.381679 10.718930 3.446913 2.182920 9.001494 10.312817 5.032591 0.000000 5.011628 5.736960 8.792706 8.337586 6.119027 7.454478 3.426875 3.912623 10.145732 9.968483 2.172726 3.446166 11.486146 11.170323 1.094798 2.181120 12.544828 12.402177 2.505739 4.352539 11.789239 11.239226 0.000000 5.736959 5.011633 8.337598 8.792709 6.119033 7.454481 3.912625 3.426875 9.968495 10.145738 3.446168 2.172727 11.170336 11.486150 2.181121 1.094798 12.402186 12.544837 4.352539 2.505741 11.239239 11.789244 2.516767 0.000000 8.792701 8.337596 5.011630 5.736959 7.454477 6.119026 10.145729 9.968491 3.426873 3.912625 11.486142 11.170334 2.172725 3.446167 12.544829 12.402184 1.094798 2.181120 11.789231 11.239238 2.505736 4.352538 13.571133 13.335733 0.000000 8.337587 8.792713 5.736959 5.011630 7.454477 6.119030 9.968484 10.145737 3.912621 3.426874 11.170322 11.486151 3.446167 2.172725 12.402176 12.544833 2.181121 1.094797 11.239220 11.789246 4.352538 2.505736 13.335721 13.571140 2.516770 0.000000 1.0446457 0.1370092 0.1211235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 7879 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2129.00867793831 -2129.05825993668 -0.049581998365 -2129.40635485839 -0.348094921711 -2129.37953914276 0.026815715622 -2129.42962498386 -0.050085841096 -2129.43366577408 -0.004040790219 -2129.43377629048 -0.000110516399 -2129.43378581831 -0.000009527830 -2129.43400623622 -0.000220417915 -2129.43400586759 0.000000368635 -2129.43400658148 -0.000000713890 -2129.43400682153 -0.000000240047 -2129.43400686835 -0.000000046829 -2129.43400686940 -0.000000001045 -2129.43400686954 -0.000000000140 -2129.43400686950 0.000000000042 -2129.43400687 16 2.123950446359e+03 -8.408046259844e+03 2.466285825405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956797. IVT= 177746 IEndB= 177746 NGot= 2818572288 MDV= 2477619872 LenX= 2477619872 LenY= 2477567447 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. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07993107e-04 3.25008204e-05 -4.20247346e-03 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 16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008366684 0.039415746 0.000062606 0.008438888 -0.039367524 0.000038831 -0.008413580 -0.039417223 0.000062929 -0.008440143 0.039366138 0.000032359 -0.016657626 -0.000051365 -0.000017415 0.016676372 0.000073634 0.000003174 0.005052364 0.003882679 -0.000026505 0.005073693 -0.004003591 -0.000053234 -0.004969675 -0.003881420 -0.000058461 -0.005074337 0.004005106 -0.000020191 0.000994481 0.010915776 0.000019771 0.000927501 -0.010841209 0.000033857 -0.001154690 -0.010946028 0.000033297 -0.000879781 0.010882542 0.000011424 0.010078345 0.003505972 -0.000013767 0.010082427 -0.003507718 -0.000031867 -0.010000812 -0.003564648 -0.000031193 -0.010158437 0.003485851 -0.000010104 -0.001593419 0.005793609 0.000002849 -0.001605477 -0.005789830 -0.000002884 0.001597962 -0.005721574 0.000007076 0.001601556 0.005792392 -0.000000188 0.004601025 0.003548390 -0.000006010 0.004601587 -0.003547182 -0.000013789 -0.004599759 -0.003550811 -0.000005264 -0.004545150 0.003522286 -0.000017301 0.039417223 0.010391274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2129.45578522038 -2129.45579467653 -0.000009456148 -2129.45580724535 -0.000012568820 -2129.45582973114 -0.000022485794 -2129.45582989577 -0.000000164622 -2129.45582991291 -0.000000017148 -2129.45582991698 -0.000000004062 -2129.45582991710 -0.000000000119 -2129.45582991712 -0.000000000020 -2129.45582992 9 2.122446312557e+03 -8.310816886895e+03 2.418608668803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956797. IVT= 177746 IEndB= 177746 NGot= 2818572288 MDV= 2477619872 LenX= 2477619872 LenY= 2477567447 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. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123376 -88.123374 -88.123374 -88.123372 -9.968432 -9.967952 -9.959742 -9.959738 -9.959456 -9.959456 -9.926592 -9.926592 -9.926573 -9.926569 -9.920811 -9.920809 -9.920507 -9.920506 -7.724493 -7.724466 -7.724461 -7.724422 -5.747735 -5.747728 -5.747716 -5.747712 -5.742746 -5.742746 -5.742736 -5.742732 -5.733504 -5.733503 -5.733498 -5.733494 -0.831097 -0.820412 -0.781977 -0.756500 -0.728934 -0.723511 -0.705223 -0.675744 -0.666619 -0.665146 -0.612489 -0.562301 -0.558930 -0.553586 -0.541207 -0.496970 -0.461729 -0.450953 -0.447583 -0.442677 -0.417253 -0.412243 -0.405988 -0.392155 -0.378149 -0.374468 -0.373988 -0.364054 -0.362265 -0.348019 -0.328094 -0.324590 -0.322931 -0.315432 -0.312776 -0.293991 -0.288520 -0.275150 -0.271144 -0.254613 -0.223048 -0.217233 -0.215857 -0.158259 -0.072833 -0.054160 -0.053415 -0.049008 -0.046322 -0.033262 -0.029383 -0.021500 0.010881 0.021527 0.030256 0.064062 0.082351 0.084230 0.107982 0.116343 0.118367 0.123110 0.124652 0.131262 0.132717 0.143315 0.157976 0.182291 0.198622 0.221102 0.229786 0.237331 0.242572 0.253902 0.255465 0.263804 0.265611 0.265734 0.284580 0.296654 0.321435 0.322794 0.322859 0.328409 0.334468 0.338892 0.348536 0.348630 0.357758 0.366077 0.368030 0.368864 0.370369 0.372097 0.389382 0.389509 0.389758 0.393368 0.395492 0.395580 0.404436 0.405617 0.408482 0.418664 0.420649 0.429350 0.464299 0.473673 0.484758 0.486032 0.488103 0.506568 0.511958 0.528582 0.546986 0.553570 0.560101 0.578220 0.581038 0.596334 0.598661 0.599932 0.602379 0.630595 0.631663 0.645382 0.659140 0.674255 0.692737 0.693221 0.726112 0.754449 0.756203 0.784242 0.803602 0.877609 0.887524 0.897759 0.908066 0.915153 0.918880 0.945265 0.947740 0.965319 0.991642 1.010572 1.021190 1.025284 1.104193 1.110353 1.122639 1.126616 1.147797 1.192222 1.195778 1.199701 1.261549 1.297619 1.441636 1.443753 5.058420 5.082110 5.089061 5.099016 5.106594 5.117342 5.138197 5.151682 5.171901 5.196449 5.303039 5.370731 7.330801 7.519010 7.552869 7.694247 22.258237 22.283489 22.364577 22.521753 22.525017 22.556251 22.556552 22.645534 22.646436 22.648124 22.652191 22.746735 22.761808 22.763096 191.572124 191.788297 191.830067 192.001550 121.095531 121.095817 121.095859 121.096219 15.955744 15.954828 15.954654 15.955056 15.953521 15.953542 15.953980 15.953983 15.956177 15.956586 15.956052 15.956319 15.956382 15.956392 18.392945 18.392835 18.392772 18.392716 17.452292 17.452518 17.452915 17.453088 17.459820 17.459739 17.460143 17.460151 17.473673 17.473699 17.473832 17.473954 1.697732 1.640615 1.612290 1.749475 2.022402 1.970106 1.669940 1.939788 2.102699 1.859242 1.934436 1.535422 1.591843 1.582073 1.716132 1.528563 1.288012 1.456473 1.589019 1.421060 1.485391 1.565921 1.277564 1.467021 1.762746 1.070184 1.638788 1.026839 1.690864 1.586563 1.082612 1.702932 1.497747 1.666144 1.888291 2.103123 1.293000 1.449807 1.418654 1.169782 1.530831 1.647107 1.518821 1.901368 1.901956 1.429902 1.434272 1.530792 1.576233 2.437710 2.308762 1.808067 2.219911 2.755272 2.619878 2.536843 1.724676 1.760161 1.949427 1.369805 1.457770 1.163053 1.275567 1.231024 1.266590 1.361641 1.605475 1.168443 1.054744 1.067433 1.235747 1.499957 1.013436 1.239628 1.274475 1.879275 1.301523 1.293495 1.281847 1.444597 1.443355 1.358838 1.360849 1.544145 1.494235 1.370201 1.927832 2.078711 1.500329 1.908136 1.535890 1.572899 2.371328 2.082700 1.795393 1.641797 1.701051 1.500269 1.561413 1.572001 2.437432 2.440294 2.129230 2.533027 2.106091 2.661242 2.144701 1.550537 1.612929 3.229981 1.607846 1.733160 2.500277 2.669582 2.309629 2.402383 2.235157 2.591751 2.068741 2.079129 3.432587 3.530011 2.661320 2.267578 2.662617 2.467728 2.308481 2.678514 2.310431 2.613918 2.214327 2.521692 2.612655 2.288355 2.872411 2.862886 2.942630 2.881914 2.962173 2.888579 2.991121 3.000552 2.991269 2.890850 2.802803 2.966346 2.932302 3.191191 3.109479 2.778495 3.005711 2.625943 3.056283 2.778650 3.432793 3.015348 2.673508 2.923284 2.934296 2.928403 13.839203 13.837960 13.890265 13.890682 13.836071 13.830684 13.888709 13.878210 13.877211 13.885695 13.873869 13.872697 29.723735 29.823643 29.846547 29.954387 57.407115 57.406730 57.395902 57.406533 57.406810 57.405593 57.405517 57.396375 57.396896 57.395907 57.395872 57.409143 57.383382 57.383645 495.147425 495.385257 495.431908 495.621154 2.122446312557D+03 PT910.700S 2017-07-14T23:09:27.000+02:00 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 24 25 26 S S S S C C C C C C C C C C C C C C H H H H H H H H 0.342517 0.342299 0.342487 0.342309 -0.418439 -0.418428 -0.108762 -0.108856 -0.108613 -0.108908 -0.284802 -0.284873 -0.284843 -0.284825 -0.231448 -0.231423 -0.231476 -0.231384 0.252707 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22729 0.97871 1.00589 1.09392 0.85258 1.78897 1.79479 1.81103 0.21181 0.21115 0.20889 0.58528 0.65702 0.86138 0.28940 0.49530 0.91250 0.74107 1.22729 0.97871 1.00589 1.09392 0.85258 1.78897 1.79479 1.81103 0.21181 0.21115 0.20889 0.58527 0.65701 0.86138 0.28940 0.49530 0.91250 0.74107 1.22729 0.97871 1.00589 1.09392 0.85258 1.78897 1.79479 1.81103 0.21181 0.21115 0.20889 0.58528 0.65702 0.86138 0.28940 0.49530 0.91250 0.74107 1.22729 0.97871 1.00589 1.09392 0.85258 1.78897 1.79479 1.81103 0.21181 0.21115 0.20889 0.58527 0.65701 0.86138 0.28940 0.49530 0.91250 1.17434 0.81407 0.71108 0.83762 0.89879 0.77545 0.90909 -0.17315 0.09288 0.29741 1.17434 0.81407 0.71108 0.83762 0.89879 0.77545 0.90909 -0.17315 0.09287 0.29741 1.17439 0.81392 0.74330 0.64229 0.86785 0.89226 0.82793 -0.01256 -0.12208 0.25846 1.17439 0.81392 0.74330 0.64229 0.86785 0.89226 0.82793 -0.01257 -0.12208 0.25846 1.17439 0.81392 0.74330 0.64229 0.86785 0.89226 0.82793 -0.01256 -0.12208 0.25846 1.17439 0.81392 0.74330 0.64229 0.86785 0.89226 0.82793 -0.01257 -0.12208 0.25846 1.17436 0.81412 0.75094 0.54021 0.89672 0.94491 0.77880 -0.03926 0.18346 0.23038 1.17436 0.81412 0.75094 0.54021 0.89672 0.94491 0.77880 -0.03926 0.18346 0.23038 1.17436 0.81412 0.75094 0.54021 0.89672 0.94491 0.77880 -0.03926 0.18346 0.23038 1.17436 0.81412 0.75094 0.54021 0.89672 0.94491 0.77880 -0.03926 0.18346 0.23038 1.17441 0.81418 0.75642 0.51614 0.92713 0.91635 0.76131 0.10899 0.00572 0.24606 1.17441 0.81418 0.75642 0.51614 0.92713 0.91635 0.76131 0.10900 0.00572 0.24606 1.17441 0.81418 0.75642 0.51614 0.92713 0.91635 0.76131 0.10900 0.00571 0.24606 1.17441 0.81418 0.75642 0.51614 0.92713 0.91635 0.76131 0.10900 0.00572 0.24606 0.51360 0.23836 0.51360 0.23836 0.51360 0.23836 0.51360 0.23836 0.51468 0.25049 0.51468 0.25049 0.51468 0.25049 0.51468 0.25049 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 24 25 26 S S S S C C C C C C C C C C C C C C H H H H H H H H 0.273031 0.273019 0.273030 0.273021 -0.337578 -0.337579 -0.085768 -0.085763 -0.085766 -0.085765 -0.274635 -0.274632 -0.274636 -0.274633 -0.226711 -0.226713 -0.226711 -0.226713 0.248043 0.248043 0.248044 0.248043 0.234832 0.234833 0.234832 0.234833 0.00000 -5.54024695e-06 4.04324218e-06 -2.41722069e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0061 0.0061 -94.7189 -122.8513 -142.6833 0.0000 0.0001 0.0000 25.3656 -2.7668 -22.5988 0.0000 0.0001 0.0000 -0.0024 -0.0033 -0.0217 -0.0011 -0.0009 -0.3228 -0.0011 -0.0014 -0.0469 -0.0036 -8209.7142 -1292.4914 -171.4721 0.0040 0.0246 0.0052 0.0008 0.0215 0.0011 -1604.8543 -1903.5851 -280.6337 -0.0008 0.0057 0.0022 0 -2129.4558299 8.09E-9 2.424E-4 18.858677,-2.0570416,-16.8016354,0.0000248,0.0000562,-0.0000334 C01 [X(C14H8S4)] -0.0000055 0.000004 -0.0024172 @ 0.000372333 0.000002262 0.000003738 0.000371847 0.000001194 0.000005496 -0.000374178 -0.000003055 0.000003481 -0.000371258 -0.000001005 0.000006056 -0.000812438 -0.000004232 -0.000006001 0.000813285 0.000005507 -0.000007889 -0.000324742 -0.000648940 -0.000002312 -0.000328196 0.000649841 -0.000001251 0.000326864 0.000648886 -0.000000277 0.000326568 -0.000650395 -0.000002965 0.000139863 0.000178841 0.000001002 0.000141127 -0.000180378 0.000000689 -0.000139632 -0.000178126 0.000000626 -0.000141729 0.000179698 0.000001269 -0.000165120 0.000244688 -0.000000081 -0.000165730 -0.000244284 -0.000001051 0.000164535 -0.000245053 0.000000076 0.000166991 0.000245196 -0.000001300 0.000046370 -0.000056680 0.000000226 0.000046557 0.000056718 -0.000000672 -0.000046275 0.000055772 0.000000092 -0.000046294 -0.000056625 -0.000000895 -0.000050647 -0.000033815 0.000000475 -0.000050649 0.000033777 0.000000421 0.000050554 0.000033953 0.000000336 0.000049992 -0.000033744 0.000000710 296.4097999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000141136 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8S4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.4097999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4256.inp" -scrdir="/scratch/" chk=000141136-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141136 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 32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000813 0.000242 0.012161 0.004550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.157495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.3060861850 228 512 228 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4097999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097729 0.000000 4.547556 3.329331 0.000000 3.329323 4.547571 3.097727 0.000000 1.835552 1.835565 2.809747 2.809749 0.000000 2.809750 2.809752 1.835547 1.835566 1.359260 0.000000 1.825780 2.778776 5.440414 5.020956 2.700344 4.027826 0.000000 2.778778 1.825784 5.020963 5.440423 2.700352 4.027830 1.416560 0.000000 5.440415 5.020968 1.825785 2.778777 4.027828 2.700345 6.721822 6.570872 0.000000 5.020955 5.440427 2.778778 1.825781 4.027827 2.700350 6.570862 6.721829 1.416561 0.000000 2.839466 4.107265 6.844120 6.167246 4.077462 5.372384 1.409610 2.452420 8.072722 7.819299 0.000000 4.107263 2.839471 6.167258 6.844127 4.077470 5.372388 2.452420 1.409607 7.819312 8.072730 2.843062 0.000000 6.844120 6.167258 2.839471 4.107265 5.372385 4.077461 8.072722 7.819309 1.409609 2.452423 9.440804 9.002553 0.000000 6.167250 6.844132 4.107264 2.839470 5.372385 4.077469 7.819301 8.072730 2.452418 1.409608 9.002541 9.440812 2.843062 0.000000 4.143811 4.642346 7.723505 7.434534 5.091750 6.440609 2.436625 2.817826 9.117996 9.007485 1.414519 2.453762 10.442560 10.248264 0.000000 4.642345 4.143816 7.434543 7.723507 5.091754 6.440611 2.817828 2.436623 9.007494 9.117999 2.453763 1.414520 10.248272 10.442563 1.413998 0.000000 7.723501 7.434544 4.143814 4.642345 6.440607 5.091748 9.117992 9.007492 2.436622 2.817828 10.442555 10.248273 1.414519 2.453761 11.531130 11.444112 0.000000 7.434535 7.723513 4.642346 4.143815 6.440608 5.091751 9.007485 9.118001 2.817825 2.436625 10.248262 10.442566 2.453762 1.414520 11.444106 11.531135 1.413997 0.000000 2.996551 4.956707 7.384969 6.240846 4.575225 5.759174 2.178515 3.445997 8.427481 7.993337 1.094765 3.937827 9.825619 9.068340 2.182920 3.446914 10.718917 10.381673 0.000000 4.956705 2.996554 6.240863 7.384981 4.575235 5.759178 3.445995 2.178512 7.993356 8.427495 3.937827 1.094765 9.068358 9.825632 3.446914 2.182921 10.381689 10.718934 5.032592 0.000000 7.384971 6.240861 2.996556 4.956706 5.759176 4.575224 8.427485 7.993351 2.178514 3.445999 9.825623 9.068356 1.094764 3.937826 10.718927 10.381688 2.182918 3.446912 10.312802 9.001512 0.000000 6.240855 7.384987 4.956708 2.996557 5.759178 4.575237 7.993345 8.427495 3.445996 2.178514 9.068345 9.825632 3.937828 1.094766 10.381679 10.718930 3.446914 2.182920 9.001494 10.312816 5.032592 0.000000 5.011628 5.736960 8.792705 8.337586 6.119028 7.454478 3.426876 3.912623 10.145732 9.968483 2.172726 3.446166 11.486145 11.170324 1.094798 2.181120 12.544828 12.402177 2.505739 4.352539 11.789240 11.239226 0.000000 5.736959 5.011633 8.337598 8.792708 6.119033 7.454481 3.912625 3.426875 9.968495 10.145737 3.446168 2.172727 11.170336 11.486150 2.181121 1.094798 12.402186 12.544836 4.352539 2.505741 11.239240 11.789244 2.516767 0.000000 8.792702 8.337596 5.011631 5.736960 7.454477 6.119026 10.145729 9.968491 3.426873 3.912625 11.486142 11.170334 2.172725 3.446167 12.544830 12.402185 1.094798 2.181121 11.789231 11.239238 2.505736 4.352539 13.571133 13.335733 0.000000 8.337587 8.792713 5.736959 5.011630 7.454476 6.119030 9.968483 10.145737 3.912621 3.426874 11.170322 11.486151 3.446167 2.172725 12.402176 12.544833 2.181121 1.094797 11.239220 11.789246 4.352538 2.505736 13.335721 13.571139 2.516770 0.000000 C14H8S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.4097999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26SSSSC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s12s15;s13;s14s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0446457 0.1370092 0.1211235 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47984 LenC2= 7879 LenP2D= 23823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2129.07968166895 -2129.10671265612 -0.027030987170 -2129.42903541563 -0.322322759514 -2129.40068294945 0.028352466182 -2129.44878303458 -0.048100085126 -2129.45555168849 -0.006768653911 -2129.45564920917 -0.000097520683 -2129.45565717108 -0.000007961911 -2129.45565785969 -0.000000688612 -2129.45582957924 -0.000171719549 -2129.45582990390 -0.000000324659 -2129.45582986418 0.000000039719 -2129.45582991585 -0.000000051670 -2129.45582991720 -0.000000001352 -2129.45582991744 -0.000000000241 -2129.45582991747 -0.000000000021 -2129.45582991746 0.000000000009 -2129.45582992 17 2.122446310473e+03 -8.310816914803e+03 2.418608688227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 402653184 MDV= 61700856 LenX= 61700856 LenY= 61648431 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. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787215. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.44D-14 1.23D-09 XBig12= 9.75D+02 1.70D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.44D-14 1.23D-09 XBig12= 1.22D+02 1.75D+00. 78 vectors produced by pass 2 Test12= 1.44D-14 1.23D-09 XBig12= 1.32D+00 2.64D-01. 78 vectors produced by pass 3 Test12= 1.44D-14 1.23D-09 XBig12= 7.90D-04 3.81D-03. 73 vectors produced by pass 4 Test12= 1.44D-14 1.23D-09 XBig12= 1.75D-07 5.85D-05. 23 vectors produced by pass 5 Test12= 1.44D-14 1.23D-09 XBig12= 3.05D-11 7.19D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.23D-09 XBig12= 2.84D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.288 0.000 203.859 0.001 0.000 74.089 721.517 0.000 492.198 0.001 -0.001 109.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.900S 2017-07-14T23:15:33.000+02:00 -88.12338 -88.12337 -88.12337 -88.12337 -9.96843 -9.96795 -9.95974 -9.95974 -9.95946 -9.95946 -9.92659 -9.92659 -9.92657 -9.92657 -9.92081 -9.92081 -9.92051 -9.92051 -7.72449 -7.72447 -7.72446 -7.72442 -5.74774 -5.74773 -5.74772 -5.74771 -5.74275 -5.74275 -5.74274 -5.74273 -5.73350 -5.73350 -5.73350 -5.73349 -0.83110 -0.82041 -0.78198 -0.75650 -0.72893 -0.72351 -0.70522 -0.67574 -0.66662 -0.66515 -0.61249 -0.56230 -0.55893 -0.55359 -0.54121 -0.49697 -0.46173 -0.45095 -0.44758 -0.44268 -0.41725 -0.41224 -0.40599 -0.39215 -0.37815 -0.37447 -0.37399 -0.36405 -0.36226 -0.34802 -0.32809 -0.32459 -0.32293 -0.31543 -0.31278 -0.29399 -0.28852 -0.27515 -0.27114 -0.25461 -0.22305 -0.21723 -0.21586 -0.15826 -0.07283 -0.05416 -0.05341 -0.04901 -0.04632 -0.03326 -0.02938 -0.02150 0.01088 0.02153 0.03026 0.06406 0.08235 0.08423 0.10798 0.11634 0.11837 0.12311 0.12465 0.13126 0.13272 0.14331 0.15798 0.18229 0.19862 0.22110 0.22979 0.23733 0.24257 0.25390 0.25546 0.26380 0.26561 0.26573 0.28458 0.29665 0.32144 0.32279 0.32286 0.32841 0.33447 0.33889 0.34854 0.34863 0.35776 0.36608 0.36803 0.36886 0.37037 0.37210 0.38938 0.38951 0.38976 0.39337 0.39549 0.39558 0.40444 0.40562 0.40848 0.41866 0.42065 0.42935 0.46430 0.47367 0.48476 0.48603 0.48810 0.50657 0.51196 0.52858 0.54699 0.55357 0.56010 0.57822 0.58104 0.59633 0.59866 0.59993 0.60238 0.63060 0.63166 0.64538 0.65914 0.67425 0.69274 0.69322 0.72611 0.75445 0.75620 0.78424 0.80360 0.87761 0.88752 0.89776 0.90807 0.91515 0.91888 0.94527 0.94774 0.96532 0.99164 1.01057 1.02119 1.02528 1.10419 1.11035 1.12264 1.12662 1.14780 1.19222 1.19578 1.19970 1.26155 1.29762 1.44164 1.44375 5.05842 5.08211 5.08906 5.09902 5.10659 5.11734 5.13820 5.15168 5.17190 5.19645 5.30304 5.37073 7.33080 7.51901 7.55287 7.69425 22.25824 22.28349 22.36458 22.52175 22.52502 22.55625 22.55655 22.64553 22.64644 22.64812 22.65219 22.74674 22.76181 22.76310 191.57212 191.78830 191.83007 192.00155 1-A. 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 24 25 26 S S S S C C C C C C C C C C C C C C H H H H H H H H 0.273030 0.273019 0.273030 0.273021 -0.337578 -0.337579 -0.085768 -0.085763 -0.085765 -0.085766 -0.274635 -0.274633 -0.274636 -0.274632 -0.226712 -0.226713 -0.226711 -0.226713 0.248043 0.248043 0.248044 0.248043 0.234833 0.234833 0.234832 0.234833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S C C C C C C C C C C C C C C 0.273030 0.273019 0.273030 0.273021 -0.337578 -0.337579 -0.085768 -0.085763 -0.085765 -0.085766 -0.026592 -0.026590 -0.026592 -0.026590 0.008121 0.008120 0.008121 0.008120 0.00000 -6.86477407e-06 -4.21236461e-06 2.41734151e-03 4.27288346e+02 -4.72162078e-05 2.03859073e+02 5.97458800e-04 -2.50956134e-04 7.40886178e+01 -10.0682 -0.0026 0.0016 0.0018 1.2443 2.9074 6.4599 33.5129 59.4323 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0682 33.4285 59.4323 65.3557 133.7058 135.5363 181.6425 203.0034 214.3924 216.4192 234.8203 310.0990 369.6482 407.6732 423.3060 423.7736 449.3488 451.2018 451.4623 458.2695 459.3223 483.5820 501.6999 502.2497 654.9698 656.0214 696.6671 696.9833 701.7072 703.7509 714.9726 748.9034 749.0727 801.0035 853.8995 854.0577 920.9312 935.0525 935.2193 977.5686 977.5832 1008.7119 1018.2532 1025.9607 1026.0165 1112.7702 1114.4235 1125.8614 1126.3264 1175.8131 1175.9667 1262.7253 1262.9493 1373.3948 1373.8851 1420.6788 1420.8813 1440.6349 1441.7510 1571.2653 1576.0678 1577.2413 1577.2547 1609.8961 3137.3712 3137.3724 3145.7667 3145.7853 3157.3747 3157.3870 3173.1833 3173.2949 7.8594 14.5895 7.5747 7.7684 6.0618 5.4364 9.9608 6.6517 7.9368 5.7055 9.5561 7.9449 14.9964 13.9678 3.0381 3.0431 8.6754 15.3622 30.4077 12.4289 8.9678 12.0521 4.2937 4.2923 6.7162 6.6600 4.4570 4.4523 7.5127 7.4888 13.1629 1.2118 1.2106 13.6274 1.3218 1.3228 11.2048 1.3772 1.3776 1.3192 1.3190 7.8349 8.2304 2.7445 2.7389 2.7958 2.7752 1.5613 1.5583 1.0679 1.0690 1.4082 1.4096 9.7208 9.5476 2.0859 2.0871 2.3209 2.3272 7.1619 6.2374 6.2614 6.7561 10.8630 1.0854 1.0854 1.0899 1.0899 1.0951 1.0951 1.1010 1.1010 0.0005 0.0096 0.0158 0.0196 0.0638 0.0588 0.1936 0.1615 0.2149 0.1574 0.3105 0.4501 1.2073 1.3677 0.3207 0.3220 1.0321 1.8427 3.6516 1.5379 1.1147 1.6606 0.6367 0.6379 1.6975 1.6887 1.2745 1.2743 2.1795 2.1852 3.9644 0.4005 0.4002 5.1515 0.5678 0.5685 5.5990 0.7094 0.7099 0.7428 0.7427 4.6970 5.0279 1.7021 1.6988 2.0397 2.0307 1.1660 1.1648 0.8699 0.8710 1.3229 1.3247 10.8030 10.6181 2.4805 2.4826 2.8380 2.8502 10.4178 9.1286 9.1774 9.9026 16.5880 6.2946 6.2946 6.3546 6.3547 6.4319 6.4320 6.5318 6.5321 0.8484 0.0000 0.3845 0.0000 0.0000 0.0000 0.0000 7.1354 0.0000 0.0000 0.3739 1.3140 0.0000 13.6158 17.5638 0.0000 0.0000 0.4125 0.0001 0.0000 1.1655 0.0001 0.0000 0.0000 46.0976 0.0000 0.0000 0.0000 0.0000 4.0080 71.1282 0.0016 202.6021 4.6502 0.0000 0.0000 0.0000 3.8917 0.0000 0.0000 0.0000 5.2628 0.0000 44.1618 0.0058 100.4895 0.0001 0.0000 5.6084 4.8959 0.0001 9.8181 0.0000 0.0000 17.3207 0.0002 25.8648 140.6696 0.0002 0.0000 0.0000 5.2227 8.9651 0.0000 0.0209 0.0089 7.6761 0.0009 0.0129 25.7100 53.2869 0.0016 16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 0.30 0.00 0.00 0.30 0.00 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