Gaussian 09 GINC-KIMIK2070 CBGUSER 000077278 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.1554999999999 0 1 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6190.inp" -scrdir="/scratch/" chk=000077278.chk nprocshared=4 mem=3GB #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 000077278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 2 3 4 9 24 8 22 23 7 8 10 13 14 15 11 11 12 12 16 17 18 19 20 21 1.635 1.4557 1.4547 1.7461 0.9861 1.4122 1.0095 1.0119 1.4941 1.3949 1.3949 1.5255 1.0985 1.0953 1.3949 1.3948 1.3948 1.3949 1.0868 1.0874 1.0863 1.095 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 8 8 22 7 7 8 6 6 6 13 13 14 5 5 6 1 1 11 6 6 12 8 8 9 9 9 10 7 7 7 19 19 20 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 9 4 9 9 24 22 23 23 8 10 10 13 14 15 14 15 15 6 11 11 11 12 12 12 16 16 9 17 17 10 18 18 19 20 21 20 21 21 106.9584 108.0776 105.2231 120.6571 107.9942 106.9444 115.381 121.6062 119.2186 118.7673 121.1456 118.853 120.0015 112.2646 109.1716 111.9305 108.3824 110.5186 104.1946 120.763 119.2402 119.9967 120.0297 119.9726 119.9978 119.9939 120.8349 119.1708 120.0037 119.4885 120.5063 120.0065 121.3252 118.6663 111.3173 110.1511 111.2775 108.0525 107.8905 108.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 5 5 6 6 1 1 12 12 1 1 11 11 6 6 16 16 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 24 24 24 11 12 11 12 11 12 6 11 6 11 13 14 15 13 14 15 5 11 5 11 12 16 12 16 19 20 21 19 20 21 19 20 21 9 17 9 17 8 17 8 17 10 18 10 18 9 18 9 18 -52.8539 175.8236 61.8351 -90.0287 89.9962 23.9389 -156.0362 155.194 -24.7811 -6.899 173.08 -179.4765 0.5025 89.9954 -149.7984 -34.9734 -89.9965 30.2097 145.0347 -0.0174 -179.9962 179.9745 -0.0044 -179.9982 0.2492 0.0098 -179.7428 -61.4063 178.7565 58.9816 177.9307 58.0935 -61.6814 64.3353 -55.5019 -175.2768 -179.9798 -0.4246 -0.0007 179.5546 -179.9748 0.4746 0.0003 -179.5503 179.9802 -0.5446 0.005 179.4803 -0.0101 -179.4992 179.7466 0.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5014 LenP2D= 16863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.61D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00245 0.00413 0.00719 0.01316 0.01534 0.01623 0.01781 0.02085 0.02147 0.02151 0.02159 0.02175 0.02206 0.02427 0.04187 0.05485 0.05501 0.05624 0.09493 0.09921 0.11023 0.12843 0.14215 0.14780 0.15824 0.15949 0.15982 0.16005 0.16010 0.16016 0.16039 0.16194 0.17019 0.17568 0.21544 0.21968 0.23137 0.24408 0.24798 0.25156 0.25425 0.27195 0.28799 0.30300 0.33426 0.33981 0.34209 0.34253 0.34302 0.34693 0.35148 0.35162 0.35790 0.42326 0.42415 0.43569 0.45668 0.46038 0.46166 0.46406 0.46556 0.49343 0.50451 0.57533 0.85558 RFO step: Lambda=-8.46133345D-09. 1 2 0.00046828 0.00000015 0.00000012 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 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 3.51941 3.06057 3.05848 3.53043 1.89286 2.63242 1.91742 1.91988 2.87479 2.71748 2.66976 2.93891 2.08841 2.09802 2.68964 2.64275 2.64913 2.67181 2.07168 2.07030 2.06487 2.08866 2.08847 2.08639 1.88806 1.88383 1.68241 2.09831 1.92659 1.93702 1.86888 2.11691 2.10332 2.06182 2.10650 2.09877 2.07776 1.96979 1.90635 1.93129 1.89598 1.91218 1.84364 2.11464 2.08610 2.08244 2.04096 2.06287 2.17920 2.14095 2.06806 2.07417 2.06360 2.11982 2.09962 2.02234 2.12285 2.13780 1.95407 1.93359 1.92653 1.88767 1.87226 1.88729 1.21244 -1.08340 -3.08216 -1.62118 1.53851 0.33568 -2.78781 2.70696 -0.41654 0.01692 -3.12332 3.10624 -0.03399 1.36377 -2.80852 -0.78606 -1.75840 0.35250 2.37496 0.03222 -3.11073 -3.12857 0.01167 3.10785 -0.03120 -0.01463 3.12950 -1.00418 -3.11297 1.08023 -3.12097 1.05342 -1.03656 1.15623 -0.95256 -3.04254 3.13711 0.01356 -0.00315 -3.12670 -3.12538 -0.00161 -0.00323 3.12054 3.12273 0.00185 0.00080 -3.12008 0.00836 3.12904 -3.13579 -0.01510 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00020 0.00005 -0.00008 0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00006 0.00010 -0.00009 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00007 -0.00008 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00028 -0.00025 -0.00035 -0.00065 -0.00068 -0.00064 -0.00067 -0.00064 -0.00067 -0.00024 -0.00021 0.00006 0.00009 -0.00014 -0.00014 -0.00017 -0.00015 -0.00015 -0.00018 0.00002 -0.00001 0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00009 -0.00004 0.00001 0.00004 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00057 0.00058 0.00056 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00034 -0.00036 0.00012 0.00010 -0.00015 -0.00014 -0.00015 -0.00021 -0.00021 -0.00021 -0.00002 0.00000 0.00004 0.00007 0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00005 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00017 0.00000 -0.00010 0.00009 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00003 -0.00010 -0.00006 -0.00005 0.00015 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00010 -0.00001 -0.00007 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00007 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00008 -0.00007 0.00010 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00029 0.00033 0.00021 -0.00066 -0.00068 -0.00062 -0.00065 -0.00062 -0.00065 -0.00058 -0.00057 0.00018 0.00019 -0.00029 -0.00028 -0.00032 -0.00036 -0.00036 -0.00040 0.00000 -0.00001 0.00007 0.00006 0.00006 0.00007 -0.00001 0.00000 -0.00009 -0.00011 -0.00008 -0.00011 -0.00013 -0.00010 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00007 -0.00008 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 3.51958 3.06057 3.05838 3.53052 1.89286 2.63243 1.91742 1.91988 2.87480 2.71745 2.66976 2.93886 2.08841 2.09802 2.68966 2.64275 2.64910 2.67184 2.07168 2.07029 2.06487 2.08867 2.08848 2.08640 1.88814 1.88380 1.68231 2.09825 1.92654 1.93717 1.86885 2.11692 2.10330 2.06185 2.10648 2.09879 2.07775 1.96988 1.90634 1.93122 1.89593 1.91219 1.84365 2.11464 2.08609 2.08246 2.04087 2.06295 2.17921 2.14095 2.06809 2.07414 2.06358 2.11985 2.09962 2.02234 2.12293 2.13773 1.95416 1.93357 1.92653 1.88763 1.87222 1.88728 1.21274 -1.08308 -3.08195 -1.62184 1.53783 0.33506 -2.78846 2.70633 -0.41719 0.01633 -3.12389 3.10642 -0.03381 1.36348 -2.80881 -0.78639 -1.75875 0.35214 2.37456 0.03222 -3.11074 -3.12850 0.01173 3.10791 -0.03113 -0.01464 3.12950 -1.00428 -3.11308 1.08015 -3.12109 1.05330 -1.03666 1.15613 -0.95268 -3.04263 3.13704 0.01347 -0.00322 -3.12678 -3.12539 -0.00160 -0.00320 3.12058 3.12278 0.00187 0.00082 -3.12009 0.00832 3.12904 -3.13583 -0.01511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001969 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491292e-08 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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 2 3 4 9 24 8 22 23 7 8 10 13 14 15 11 11 12 12 16 17 18 19 20 21 1.8624 1.6196 1.6185 1.8682 1.0017 1.393 1.0147 1.016 1.5213 1.438 1.4128 1.5552 1.1051 1.1102 1.4233 1.3985 1.4019 1.4139 1.0963 1.0956 1.0927 1.1053 1.1052 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 8 8 22 7 7 8 6 6 6 13 13 14 5 5 6 1 1 11 6 6 12 8 8 9 9 9 10 7 7 7 19 19 20 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 9 4 9 9 24 22 23 23 8 10 10 13 14 15 14 15 15 6 11 11 11 12 12 12 16 16 9 17 17 10 18 18 19 20 21 20 21 21 108.1778 107.9354 96.395 120.2245 110.3857 110.9833 107.079 121.2898 120.5112 118.1336 120.6933 120.2508 119.0467 112.8605 109.2259 110.6549 108.6314 109.5597 105.6329 121.1602 119.5247 119.3151 116.9381 118.1939 124.8589 122.6676 118.4913 118.841 118.2356 121.457 120.2992 115.8715 121.6305 122.4869 111.9597 110.7863 110.3819 108.1554 107.2724 108.1338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 2 3 3 4 4 22 22 23 23 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 5 5 6 6 1 1 12 12 1 1 11 11 6 6 16 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 2 2 2 9 9 9 9 9 9 8 8 8 8 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 24 24 24 11 12 11 12 11 12 6 11 6 11 13 14 15 13 14 15 5 11 5 11 12 16 12 16 19 20 21 19 20 21 19 20 21 9 17 9 17 8 17 8 17 10 18 10 18 9 18 9 69.468 -62.0744 -176.595 -92.8867 88.1503 19.2331 -159.7299 155.0973 -23.8658 0.9692 -178.953 177.9745 -1.9478 78.1382 -160.9164 -45.0381 -100.7486 20.1968 136.0751 1.8461 -178.2315 -179.2539 0.6685 178.0666 -1.7878 -0.8384 179.3072 -57.5354 -178.3602 61.8928 -178.8186 60.3566 -59.3904 66.2472 -54.5776 -174.3247 179.7434 0.7769 -0.1803 -179.1468 -179.0711 -0.0922 -0.1849 178.794 178.919 0.1059 0.0456 -178.7675 0.4788 179.2807 -179.6674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.1554999999999 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-45.1964 -16.3277 8.7240 -6.3055 -6.4242 3.5931 -7.6747 -3382.3609 -556.3143 -266.5027 10.6062 47.3536 47.3200 -9.5345 24.1026 -16.3748 -669.7424 -604.0614 -167.1372 -26.2217 19.5124 -26.1855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1554999999999 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862391 0.000000 1.619585 2.823742 0.000000 1.618477 2.818581 2.807411 0.000000 5.223968 5.764041 5.279450 6.485328 0.000000 4.657087 5.218233 5.423178 5.456520 2.466060 0.000000 6.178071 6.653745 6.901676 6.930619 2.937913 1.521275 0.000000 4.127778 4.738020 4.516929 5.261891 1.393017 1.438026 2.572065 0.000000 1.868223 2.780977 2.867276 2.876675 3.695229 2.789081 4.309912 2.421755 0.000000 4.115415 4.689243 5.228738 4.565139 3.739424 1.412777 2.544742 2.456958 2.386197 0.000000 2.795217 3.542890 3.112059 4.092713 2.433187 2.469396 3.869519 1.423299 1.398481 2.820868 0.000000 2.816058 3.507266 4.114319 3.173018 4.267874 2.480173 3.863569 2.874956 1.401858 1.413859 2.482338 0.000000 6.914972 6.998691 7.654964 7.803321 3.411388 2.563430 1.555202 3.321276 5.101820 3.499282 4.584739 4.724577 0.000000 6.622396 7.158673 7.495788 7.141900 3.981317 2.154723 1.105137 3.452134 4.784665 2.632856 4.611870 4.040121 2.176733 0.000000 6.666829 7.314471 7.176664 7.477754 2.727860 2.176785 1.110224 2.792673 4.832478 3.359105 4.168556 4.581330 2.192569 1.764989 0.000000 4.982239 5.479315 6.207318 5.175234 4.622775 2.162273 2.725008 3.445110 3.385361 1.096287 3.917121 2.167077 3.618493 2.368835 3.625887 0.000000 2.888634 3.607553 2.627599 4.372366 2.695867 3.474770 4.770507 2.203062 2.168395 3.915805 1.095553 3.459712 5.386647 5.593998 4.925174 5.012044 0.000000 2.945946 3.565805 4.443536 2.750805 5.360141 3.477355 4.747076 3.967362 2.183074 2.202838 3.466043 1.092681 5.579372 4.740129 5.515714 2.529907 4.348551 0.000000 6.786759 6.760873 7.356025 7.867475 2.879854 2.832719 2.219431 3.095124 5.057612 3.943295 4.314853 4.972833 1.105271 3.111874 2.599602 4.314789 4.942647 5.914670 0.000000 7.994279 8.102512 8.709102 8.847505 4.183696 3.517336 2.204536 4.289623 6.163857 4.435068 5.615644 5.733285 1.105172 2.527074 2.507436 4.393287 6.387859 6.551934 1.790046 0.000000 6.805715 6.679571 7.728543 7.599000 4.123305 2.841423 2.198555 3.745157 5.068230 3.373278 4.801439 4.522913 1.104071 2.514150 3.108539 3.334705 5.670111 5.239118 1.779114 1.788830 0.000000 6.154433 6.659837 6.278248 7.343787 1.014656 2.688816 2.588418 2.106705 4.523036 4.087694 3.362245 4.879484 2.927952 3.641685 2.138169 4.800802 3.708445 5.961524 2.420446 3.492468 3.833178 0.000000 5.276665 5.813217 5.032124 6.660095 1.015958 3.386902 3.953473 2.099936 4.022162 4.553818 2.635611 4.855968 4.341676 4.992335 3.679165 5.509057 2.463492 5.929333 3.672181 5.083784 5.029542 1.741794 0.000000 2.359567 1.001656 3.055545 2.992613 6.683693 6.204777 7.650095 5.695366 3.674829 5.630076 4.442143 4.383808 7.994095 8.137528 8.300775 6.382074 4.376339 4.293526 7.740767 9.097214 7.653138 7.603257 6.657864 0.000000 1.5119400 0.3605172 0.3268387 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4965 LenP2D= 16562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.45D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -988.303588610166 -988.281221879931 0.022366730235 -988.707393000761 -0.426171120830 -988.789566603816 -0.082173603054 -988.875627828966 -0.086061225150 -988.881167423614 -0.005539594649 -988.882996181275 -0.001828757661 -988.883228252977 -0.000232071701 -988.883239779417 -0.000011526440 -988.883240919654 -0.000001140237 -988.883170149773 0.000070769881 -988.883170369232 -0.000000219459 -988.883170285776 0.000000083456 -988.883170445592 -0.000000159816 -988.883170449586 -0.000000003994 -988.883170449914 -0.000000000327 -988.883170450001 -0.000000000087 -988.883170450009 -0.000000000008 -988.883170450010 -0.000000000001 -988.883170450 19 9.868900282558e+02 -4.205475832205e+03 1.289931827559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18756229e+00 -8.84842283e-01 9.69693192e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.079494135 0.006705060 0.022360340 0.018805140 0.017092429 0.084747790 0.048049824 -0.156130054 -0.051190936 0.068263178 0.133621512 -0.060660471 0.010551138 0.009835414 0.000924087 -0.016135131 0.016679304 -0.006638968 -0.005855781 0.006389746 -0.007687405 -0.014625694 -0.032945694 0.002289787 -0.050965380 0.002772876 0.002266250 0.006388025 -0.002761971 0.000574892 0.015291829 -0.008970171 0.004236116 0.009450581 0.019107891 0.001560118 -0.006193474 -0.001655166 0.005151521 -0.000475282 0.004810583 -0.002326830 -0.002998719 -0.007362185 -0.002833068 -0.003929679 0.003970057 -0.001262840 0.004510212 -0.005315763 -0.001532493 0.006787596 0.002468644 -0.001069617 0.001009430 -0.004709858 0.005328199 -0.007281583 0.000770808 0.001137506 0.002390497 0.004188794 0.002649561 -0.003751313 -0.000066822 -0.000510246 0.000178720 -0.003761402 -0.000280909 0.000030001 -0.004734031 0.002767616 0.156130054 0.032568522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -988.961271947942 -988.961287048681 -0.000015100739 -988.961286516828 0.000000531853 -988.961287164075 -0.000000647247 -988.961287181523 -0.000000017448 -988.961287200912 -0.000000019389 -988.961287202185 -0.000000001273 -988.961287202211 -0.000000000026 -988.961287202223 -0.000000000012 -988.961287202 9 9.850993079767e+02 -4.130053767499e+03 1.253888293774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 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 -88.313472 -18.795777 -18.777991 -18.777760 -14.028799 -9.976321 -9.963862 -9.932747 -9.930393 -9.925869 -9.925475 -9.922173 -9.902993 -7.904011 -5.923619 -5.922711 -5.921088 -0.996540 -0.911078 -0.893413 -0.865618 -0.796613 -0.742477 -0.693551 -0.689475 -0.638138 -0.582573 -0.579165 -0.546810 -0.499817 -0.497921 -0.470184 -0.451737 -0.432236 -0.429935 -0.407783 -0.403931 -0.392131 -0.387951 -0.368616 -0.358231 -0.343131 -0.341462 -0.317094 -0.316282 -0.299224 -0.279568 -0.269209 -0.258860 -0.251767 -0.244527 -0.239952 -0.196109 -0.113820 -0.077105 -0.046730 -0.025850 0.005511 0.018196 0.033658 0.054246 0.073719 0.083092 0.095810 0.099339 0.116843 0.129722 0.138263 0.150843 0.154674 0.165221 0.173386 0.181151 0.201754 0.207777 0.215466 0.243485 0.247175 0.265965 0.275808 0.287571 0.299413 0.321849 0.329137 0.343779 0.349497 0.353515 0.357548 0.372064 0.380673 0.393810 0.403475 0.410842 0.420542 0.422423 0.440780 0.447998 0.461416 0.505895 0.509095 0.530000 0.543313 0.552364 0.565436 0.600154 0.602544 0.607408 0.618151 0.644325 0.652577 0.678320 0.708109 0.729653 0.751981 0.774625 0.788670 0.799577 0.817327 0.825721 0.843616 0.879924 0.888872 0.931426 0.957388 0.964321 0.986396 0.999999 1.021835 1.048005 1.068469 1.079741 1.094038 1.107287 1.128046 1.184316 1.195926 1.270561 1.312156 1.354159 1.391970 1.406077 1.445525 1.597859 5.015953 5.056951 5.089793 7.317251 22.283213 22.519525 22.562358 22.577902 22.630113 22.661211 22.687506 22.768243 31.478565 41.360067 41.415612 41.456131 191.549708 121.098355 29.119408 29.118464 29.118456 22.046728 15.956581 15.952925 15.955237 15.953421 15.954809 15.954617 15.957654 15.957708 18.407911 17.470602 17.476559 17.477000 2.581669 2.775768 2.868973 1.820346 1.636416 1.583568 1.694863 1.784224 2.196328 1.640976 1.603675 1.434706 1.511042 1.550663 2.279291 1.393948 1.601981 1.621983 1.708600 1.538842 1.462025 1.258502 1.490548 1.899408 1.337415 1.220310 1.355519 1.171562 1.300268 2.191127 2.257646 2.077372 2.329735 1.420305 2.469697 1.503920 3.314971 2.291805 1.624324 2.439983 2.843164 2.970432 1.324973 1.483001 1.329832 1.506638 1.200140 1.248249 1.252092 1.169002 1.197722 1.195155 1.222229 1.290031 1.274443 1.251395 1.869817 1.192091 0.937978 1.286082 1.292078 1.330724 1.260794 1.300716 1.257174 1.577587 1.667866 1.915081 2.126900 1.707342 2.282823 1.889184 2.575920 1.839898 2.143081 2.198472 2.144270 2.106437 1.960492 2.203645 2.018972 1.970837 2.363898 2.312750 2.466818 2.312926 2.146831 2.521565 2.404624 3.230391 2.565139 2.285348 2.165363 2.723461 2.495462 2.677434 2.559263 2.590549 2.534874 2.531577 2.782590 2.775151 2.694192 2.962831 2.965091 3.170969 2.995382 3.071784 3.154477 2.951056 3.082927 2.791294 2.570533 2.750143 2.725698 2.742846 2.682012 2.649063 2.809020 3.305066 4.245609 2.986208 3.877089 3.832378 3.365740 4.797415 13.805538 13.880101 13.877292 29.712467 57.409200 57.412192 57.404800 57.407951 57.391938 57.387645 57.396324 57.384496 80.071150 105.861162 105.855634 105.852889 495.326031 9.850993079767D+02 PT2765.400S Fri Jun 9 16:40:15 2017 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 S O O O N C C C C C C C C H H H H H H H H H H H 1.170506 -0.585436 -0.548310 -0.526635 -0.707450 0.405054 -0.568491 0.353137 -0.204425 -0.380328 -0.428225 -0.250930 -0.678157 0.236029 0.206483 0.251315 0.271631 0.279490 0.217683 0.226845 0.234410 0.318646 0.311327 0.395832 0.00000 -9.97632 -9.96386 -9.93275 -9.93039 -9.92587 -9.92548 -9.92217 -9.90299 -7.90401 -5.92362 -5.92271 -5.92109 -0.99654 -0.91108 -0.89341 -0.86562 -0.79661 -0.74248 -0.69355 -0.68947 -0.63814 -0.58257 -0.57916 -0.54681 -0.49982 -0.49792 -0.47018 -0.45174 -0.43224 -0.42994 -0.40778 -0.40393 -0.39213 -0.38795 -0.36862 -0.35823 -0.34313 -0.34146 -0.31709 -0.31628 -0.29922 -0.27957 -0.26921 -0.25886 -0.25177 -0.24453 -0.23995 -0.19611 -0.11382 -0.07711 -0.04673 -0.02585 0.00551 0.01820 0.03366 0.05425 0.07372 0.08309 0.09581 0.09934 0.11684 0.12972 0.13826 0.15084 0.15467 0.16522 0.17339 0.18115 0.20175 0.20778 0.21547 0.24348 0.24717 0.26596 0.27581 0.28757 0.29941 0.32185 0.32914 0.34378 0.34950 0.35351 0.35755 0.37206 0.38067 0.39381 0.40348 0.41084 0.42054 0.42242 0.44078 0.44800 0.46142 0.50589 0.50910 0.53000 0.54331 0.55236 0.56544 0.60015 0.60254 0.60741 0.61815 0.64432 0.65258 0.67832 0.70811 0.72965 0.75198 0.77462 0.78867 0.79958 0.81733 0.82572 0.84362 0.87992 0.88887 0.93143 0.95739 0.96432 0.98640 1.00000 1.02184 1.04801 1.06847 1.07974 1.09404 1.10729 1.12805 1.18432 1.19593 1.27056 1.31216 1.35416 1.39197 1.40608 1.44553 1.59786 5.01595 5.05695 5.08979 7.31725 22.28321 22.51953 22.56236 22.57790 22.63011 22.66121 22.68751 22.76824 31.47856 41.36007 41.41561 41.45613 191.54971 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22732 0.97824 1.00466 1.16371 0.54657 1.79858 1.79649 1.79473 0.20880 0.20774 0.21039 0.72081 0.70824 0.65592 0.50340 0.26458 0.48514 1.13266 0.85919 0.96513 0.96026 1.06629 1.32838 0.94096 0.37147 0.57821 0.36733 1.13288 0.85886 0.98331 1.01177 1.22649 0.85688 1.17448 0.49346 0.30416 0.47013 1.13288 0.85886 0.98384 1.01232 1.16012 0.97855 1.11768 0.45803 0.36788 0.43779 1.15901 0.83141 0.80985 0.76315 0.97866 0.96093 1.21922 0.21820 0.19721 0.55833 1.17436 0.81399 0.75312 0.38366 0.90310 0.89578 0.79076 -0.13420 -0.17112 0.21029 1.17425 0.81423 0.71962 0.68861 0.86153 0.93302 0.87979 0.10463 0.25919 0.12168 1.17441 0.81395 0.76418 0.35726 0.90243 0.87074 0.78784 -0.11884 -0.08641 0.18506 1.17444 0.81387 0.75318 0.58470 0.75859 0.95789 0.86133 -0.08814 -0.03897 0.24719 1.17440 0.81403 0.75374 0.55366 0.91196 0.93362 0.76391 0.06880 0.15309 0.25237 1.17427 0.81406 0.74216 0.57173 0.89903 0.93945 0.80992 0.03586 0.20776 0.23970 1.17433 0.81410 0.74908 0.54141 0.92296 0.92111 0.78668 0.05719 0.09983 0.22344 1.17426 0.81439 0.72530 0.68431 0.90839 0.92649 0.86446 0.20206 0.23751 0.13419 0.51393 0.25357 0.51326 0.28753 0.51478 0.24341 0.50616 0.21730 0.50760 0.21221 0.51099 0.26958 0.51064 0.26669 0.50982 0.25622 0.49482 0.18151 0.49367 0.18677 0.47500 0.14590 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 S O O O N C C C C C C C C H H H H H H H H H H H 0.983595 -0.569888 -0.512439 -0.507964 -0.695968 0.380266 -0.556550 0.349383 -0.024085 -0.379556 -0.433918 -0.290139 -0.671367 0.232506 0.199208 0.241804 0.276548 0.280193 0.219425 0.222665 0.233953 0.323667 0.319556 0.379103 0.00000 -2.59895196e+00 -3.78497749e-01 3.80415923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6059 -0.9620 0.9669 6.7452 -81.9150 -78.1506 -89.5094 4.8002 9.7877 -0.5189 1.2767 5.0410 -6.3177 4.8002 9.7877 -0.5189 -92.1546 -0.5091 -10.9314 -50.4475 -2.4997 37.6404 -0.6402 4.6809 -3.6862 0.1643 -3249.5957 -582.5300 -327.0389 68.0652 213.2322 94.2870 -2.0381 9.4667 8.3073 -713.1065 -578.0383 -181.8317 10.3601 8.7940 3.1013 0 -988.9612872 7.907E-9 1.101E-5 0.9491929,3.7478903,-4.6970832,3.5688539,7.2769172,-0.3857669 C01 [X(C8H11N1O3S1)] -2.598952 -0.3784977 0.3804159 @ 0.000032127 0.000000347 -0.000040109 -0.000004924 0.000009246 0.000023858 -0.000004726 0.000020750 0.000010135 -0.000011731 -0.000035543 0.000015205 -0.000002499 -0.000003070 -0.000007755 0.000001801 -0.000002061 -0.000007728 -0.000006570 -0.000001782 0.000016759 -0.000003645 0.000005224 0.000005090 -0.000016456 0.000017650 0.000001112 -0.000007782 -0.000002747 -0.000009216 0.000006598 -0.000010693 0.000007760 0.000014684 -0.000013237 -0.000000674 0.000004166 0.000000343 -0.000025232 0.000000005 0.000001595 -0.000002988 0.000004765 -0.000005502 -0.000005038 0.000002913 -0.000001044 -0.000006782 0.000000076 -0.000000313 0.000007647 -0.000002801 0.000001879 -0.000006665 -0.000004217 0.000004022 0.000007077 -0.000002601 0.000002726 -0.000003924 0.000000300 0.000005071 -0.000002599 -0.000000503 0.000001156 0.000011603 0.000001235 0.000001346 0.000010898 -0.000000215 0.000004636 0.000001566 190.1554999999999 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000077278 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.1554999999999 0 1 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28162.inp" -scrdir="/scratch/" chk=000077278-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 000077278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000086 0.000022 0.016823 0.005787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.1049289253 160 368 160 53 53 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 24 24 24 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 0 190.1554999999999 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862391 0.000000 1.619585 2.823742 0.000000 1.618477 2.818581 2.807410 0.000000 5.223968 5.764042 5.279451 6.485328 0.000000 4.657086 5.218233 5.423178 5.456519 2.466060 0.000000 6.178070 6.653745 6.901676 6.930619 2.937912 1.521275 0.000000 4.127778 4.738020 4.516930 5.261892 1.393017 1.438026 2.572065 0.000000 1.868223 2.780978 2.867276 2.876675 3.695229 2.789081 4.309912 2.421755 0.000000 4.115414 4.689244 5.228738 4.565139 3.739424 1.412777 2.544743 2.456958 2.386197 0.000000 2.795217 3.542890 3.112059 4.092712 2.433188 2.469396 3.869518 1.423299 1.398481 2.820868 0.000000 2.816057 3.507266 4.114319 3.173018 4.267874 2.480173 3.863569 2.874956 1.401857 1.413859 2.482337 0.000000 6.914971 6.998691 7.654963 7.803321 3.411387 2.563430 1.555202 3.321276 5.101820 3.499283 4.584739 4.724577 0.000000 6.622395 7.158673 7.495788 7.141899 3.981317 2.154724 1.105138 3.452134 4.784665 2.632856 4.611870 4.040121 2.176733 0.000000 6.666829 7.314471 7.176663 7.477753 2.727859 2.176785 1.110224 2.792672 4.832478 3.359105 4.168556 4.581330 2.192569 1.764989 0.000000 4.982238 5.479315 6.207318 5.175233 4.622775 2.162273 2.725008 3.445110 3.385361 1.096287 3.917120 2.167077 3.618493 2.368835 3.625887 0.000000 2.888633 3.607553 2.627599 4.372366 2.695868 3.474770 4.770507 2.203063 2.168395 3.915805 1.095553 3.459711 5.386647 5.593999 4.925174 5.012043 0.000000 2.945945 3.565805 4.443535 2.750806 5.360140 3.477354 4.747076 3.967362 2.183073 2.202838 3.466042 1.092680 5.579371 4.740129 5.515714 2.529907 4.348550 0.000000 6.786758 6.760873 7.356025 7.867474 2.879853 2.832718 2.219431 3.095123 5.057612 3.943295 4.314853 4.972833 1.105272 3.111875 2.599602 4.314789 4.942647 5.914670 0.000000 7.994279 8.102512 8.709103 8.847505 4.183695 3.517336 2.204536 4.289623 6.163857 4.435068 5.615644 5.733285 1.105173 2.527074 2.507436 4.393287 6.387859 6.551934 1.790047 0.000000 6.805715 6.679572 7.728543 7.599000 4.123305 2.841422 2.198554 3.745157 5.068230 3.373278 4.801439 4.522913 1.104070 2.514150 3.108539 3.334705 5.670111 5.239118 1.779114 1.788830 0.000000 6.154433 6.659836 6.278248 7.343786 1.014655 2.688816 2.588417 2.106704 4.523036 4.087694 3.362245 4.879483 2.927951 3.641685 2.138169 4.800801 3.708444 5.961523 2.420446 3.492468 3.833178 0.000000 5.276664 5.813217 5.032124 6.660095 1.015959 3.386902 3.953472 2.099936 4.022162 4.553818 2.635611 4.855968 4.341677 4.992335 3.679165 5.509057 2.463492 5.929332 3.672181 5.083785 5.029542 1.741794 0.000000 2.359567 1.001655 3.055545 2.992614 6.683692 6.204777 7.650094 5.695366 3.674829 5.630076 4.442143 4.383807 7.994095 8.137528 8.300775 6.382074 4.376339 4.293526 7.740766 9.097214 7.653138 7.603256 6.657864 0.000000 C8H11NO3S 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 0 190.1554999999999 AuxInfo=1/0/N:13,7,10,12,11,6,9,8,5,2,3,4,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:24SOO1O1NC3CC3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s5s6;s1;s6;s8s9;s9s10;s7;s7;s7;s10;s11;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5119402 0.3605172 0.3268387 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= 5460 NPrTT= 27333 LenC2= 4965 LenP2D= 16562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.45D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -988.341397981828 -988.529698010335 -0.188300028507 -988.248657964951 0.281040045384 -988.093532557859 0.155125407092 -988.093618291399 -0.000085733540 -986.536073748796 1.557544542603 -988.048582714514 -1.512508965717 -985.002009327554 3.046573386959 -988.704702640573 -3.702693313018 -988.919740904882 -0.215038264309 -988.934603011647 -0.014862106765 -988.949492513098 -0.014889501450 -988.960120287874 -0.010627774777 -988.961218724405 -0.001098436530 -988.961270321556 -0.000051597151 -988.961278672441 -0.000008350886 -988.961279691309 -0.000001018868 -988.961279725797 -0.000000034488 -988.961279739005 -0.000000013208 -988.961279739959 -0.000000000954 -988.961279739999 -0.000000000041 -988.961279740073 -0.000000000074 -988.961279740087 -0.000000000014 -988.961279740 23 9.850994012181e+02 -4.130054040543e+03 1.253888430660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.88D+02 8.52D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 2.47D+02 4.24D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 5.77D-01 1.24D-01. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 3.87D-04 3.10D-03. 54 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 9.51D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 5.24D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 9.81D-16 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.330 4.566 132.338 -2.125 2.359 83.230 307.316 20.959 345.414 8.197 9.194 172.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.100S Fri Jun 9 20:30:24 2017 -88.31347 -18.79578 -18.77799 -18.77776 -14.02880 -9.97632 -9.96386 -9.93275 -9.93039 -9.92587 -9.92547 -9.92217 -9.90299 -7.90401 -5.92362 -5.92271 -5.92109 -0.99654 -0.91108 -0.89341 -0.86562 -0.79661 -0.74248 -0.69355 -0.68947 -0.63814 -0.58257 -0.57916 -0.54681 -0.49982 -0.49792 -0.47018 -0.45174 -0.43224 -0.42993 -0.40778 -0.40393 -0.39213 -0.38795 -0.36862 -0.35823 -0.34313 -0.34146 -0.31709 -0.31628 -0.29922 -0.27957 -0.26921 -0.25886 -0.25177 -0.24453 -0.23995 -0.19611 -0.11382 -0.07710 -0.04673 -0.02585 0.00551 0.01820 0.03366 0.05425 0.07372 0.08309 0.09581 0.09934 0.11685 0.12972 0.13827 0.15085 0.15468 0.16522 0.17339 0.18115 0.20176 0.20778 0.21547 0.24349 0.24718 0.26597 0.27581 0.28758 0.29941 0.32186 0.32915 0.34378 0.34950 0.35353 0.35755 0.37207 0.38068 0.39383 0.40347 0.41084 0.42055 0.42243 0.44079 0.44801 0.46142 0.50589 0.50910 0.53000 0.54332 0.55238 0.56544 0.60016 0.60255 0.60741 0.61815 0.64432 0.65258 0.67833 0.70810 0.72965 0.75199 0.77463 0.78867 0.79957 0.81733 0.82572 0.84362 0.87992 0.88888 0.93143 0.95739 0.96432 0.98640 1.00000 1.02183 1.04801 1.06847 1.07974 1.09404 1.10729 1.12804 1.18432 1.19593 1.27056 1.31216 1.35416 1.39197 1.40608 1.44553 1.59786 5.01595 5.05695 5.08980 7.31726 22.28322 22.51953 22.56236 22.57790 22.63012 22.66121 22.68751 22.76824 31.47857 41.36007 41.41561 41.45613 191.54971 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 S O O O N C C C C C C C C H H H H H H H H H H H 0.983619 -0.569900 -0.512448 -0.507970 -0.695972 0.380264 -0.556459 0.349368 -0.024090 -0.379530 -0.433984 -0.290090 -0.671378 0.232484 0.199192 0.241792 0.276556 0.280187 0.219420 0.222664 0.233950 0.323664 0.319555 0.379104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N C C C C C C C C 0.983619 -0.190796 -0.512448 -0.507970 -0.052752 0.380264 -0.124783 0.349368 -0.024090 -0.137738 -0.157428 -0.009903 0.004656 0.00000 2.58767456e+00 4.28875892e-01 4.03048766e-01 1.81330342e+02 4.56576830e+00 1.32337749e+02 -2.12459561e+00 2.35861672e+00 8.32298699e+01 -15.5504 -2.6888 -0.0003 0.0015 0.0029 7.0932 25.4954 59.4355 86.0266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4078 59.3718 85.8983 122.4503 129.5931 160.4680 190.6166 200.7701 220.1551 244.3090 264.4067 316.0588 328.5666 329.4019 365.1723 390.7983 414.3460 422.4583 457.2851 479.5085 535.3058 540.1723 596.9728 625.0698 718.1077 748.8831 787.0141 816.7979 828.1841 867.7058 877.0102 951.5720 961.6867 963.5451 1020.1266 1039.3344 1050.5577 1059.9418 1083.9784 1144.4476 1196.4143 1236.1720 1277.2317 1298.5281 1316.5064 1388.1974 1397.9025 1437.1934 1470.2026 1478.6669 1495.2130 1500.1470 1575.4757 1618.8348 1646.6098 2964.6136 2984.3134 3037.6123 3080.2197 3088.3350 3135.1952 3144.7678 3180.2425 3480.2980 3571.6242 3710.5337 5.5800 4.4853 3.0815 5.0353 4.8108 1.4682 1.4539 2.5622 3.6182 5.5469 3.2882 4.8611 3.1154 4.6401 1.2620 2.4351 2.7869 1.9906 3.4455 3.1911 5.2655 9.1266 5.5854 4.6157 4.2009 2.9070 1.2076 1.3645 10.6686 4.3059 1.7197 1.3611 2.4863 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