Gaussian 09 GINC-KIMIK2021 CBGUSER 000077097 EM64L-G09RevD.01 9-Jun-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 220.26909999999992 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24213.inp" -scrdir="/scratch/" chk=000077097.chk nprocshared=4 mem=7GB #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 000077097 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 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 3 5 4 5 6 8 7 9 16 17 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 1.7824 1.8245 1.7864 1.8238 1.3949 1.395 1.3929 1.3929 1.0944 1.0929 1.3949 1.0871 1.3948 1.0869 1.3949 1.0872 1.395 1.0871 1.3948 1.0861 1.3947 1.0861 1.3949 1.086 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 6 2 2 7 1 1 1 2 2 16 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 3 3 3 4 4 4 5 5 5 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 5 5 6 8 8 7 9 9 2 16 17 16 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 101.6075 101.453 120.0003 120.0031 119.9966 119.8567 119.857 120.2863 112.6103 108.7734 108.8563 108.7881 108.9115 108.8366 120.0065 121.3269 118.6646 119.8613 121.4317 118.7048 119.9952 121.0547 118.9501 119.8502 121.1623 118.9876 119.9956 120.0174 119.9869 120.0009 120.0072 119.9918 120.0018 120.01 119.9882 119.9993 120.0129 119.9878 120.0043 119.9995 119.9962 120.0019 120.0035 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 3 5 5 4 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 5 5 5 4 4 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 14 14 14 14 15 15 15 15 6 8 2 16 17 7 9 1 16 17 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 59.995 -120.0186 175.9079 55.2408 -63.2123 -59.9943 119.9794 -175.9652 -55.3065 63.1866 179.9974 0.5146 0.011 -179.4718 -179.9913 0.0308 -0.0049 -179.9827 179.9946 -0.5504 0.021 179.4761 -179.9875 -0.0057 -0.0139 179.9679 -0.0111 -179.8964 179.4854 -0.3999 -0.0216 179.8726 -179.4914 0.4027 -0.0011 -179.9979 179.9772 -0.0196 0.0073 -179.9942 -179.9749 0.0236 0.0051 -179.9665 179.8904 -0.0812 0.015 179.9745 -179.8791 0.0804 0.001 179.9726 179.9978 -0.0306 -0.0079 -179.9674 179.9936 0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6441 LenP2D= 20319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00263 0.00511 0.00572 0.01884 0.01920 0.02064 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02162 0.02168 0.02181 0.02194 0.02282 0.07344 0.08010 0.11415 0.14047 0.15419 0.15809 0.15946 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16036 0.18244 0.20965 0.21989 0.22000 0.22021 0.22029 0.23212 0.23487 0.23916 0.24288 0.24962 0.25009 0.26030 0.26690 0.27401 0.34285 0.34502 0.35140 0.35158 0.35171 0.35200 0.35264 0.35267 0.35268 0.35275 0.35279 0.35538 0.42259 0.42267 0.42378 0.42524 0.46118 0.46463 0.46476 0.46486 0.46529 0.46624 0.46753 0.51461 RFO step: Lambda=-3.35235143D-09. 1 2 3 0.00186624 0.00000179 0.00000000 0.00000082 0.00000001 0.00000001 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 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 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 3.50036 3.58873 3.50040 3.58882 2.67399 2.67302 2.67396 2.67304 2.07858 2.07923 2.67243 2.06980 2.67247 2.06977 2.67382 2.06905 2.67380 2.06906 2.67381 2.07048 2.67378 2.07048 2.67277 2.07042 2.67280 2.07042 2.07065 2.07065 1.69836 1.69816 2.09313 2.08868 2.10079 2.09289 2.08889 2.10082 1.87880 1.91198 1.90869 1.91190 1.90866 1.94267 2.08940 2.08858 2.10512 2.08939 2.08848 2.10523 2.08901 2.08712 2.10704 2.08901 2.08713 2.10703 2.09684 2.08938 2.09693 2.09683 2.08939 2.09693 2.09708 2.08886 2.09724 2.09705 2.08889 2.09724 2.09319 2.09493 2.09506 2.09322 2.09492 2.09504 1.44949 -1.72886 -3.08910 1.11638 -1.01711 -1.45574 1.72243 3.09390 -1.11152 1.02189 3.11635 -0.01127 0.01176 -3.11586 -3.11037 0.02613 -0.00569 3.13081 -3.11642 0.01139 -0.01165 3.11616 3.11072 -0.02555 0.00587 -3.13040 -0.00894 -3.14122 3.11854 -0.01374 0.00865 3.14111 -3.11902 0.01344 -0.00323 3.13787 -3.13966 0.00143 0.00293 -3.13797 3.13914 -0.00176 0.00009 -3.13586 3.13233 -0.00362 0.00008 3.13600 -3.13234 0.00358 0.00602 -3.14121 -3.13507 0.00088 -0.00590 3.14137 3.13500 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00002 0.00002 0.00003 0.00001 0.00001 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 0.00001 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 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00025 0.00060 0.00057 0.00061 -0.00006 -0.00005 -0.00024 -0.00020 -0.00024 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00006 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00026 0.00015 0.00114 0.00114 0.00118 0.00024 0.00034 0.00123 0.00128 0.00127 -0.00009 -0.00012 0.00002 -0.00001 0.00010 0.00005 -0.00001 -0.00005 0.00008 0.00009 -0.00002 -0.00001 -0.00013 -0.00012 -0.00003 -0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00007 0.00003 0.00006 0.00002 -0.00005 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00004 -0.00007 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00008 -0.00002 0.00006 -0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00051 0.00040 0.00174 0.00171 0.00179 0.00018 0.00029 0.00098 0.00108 0.00104 -0.00010 -0.00013 0.00002 -0.00002 0.00010 0.00006 -0.00001 -0.00005 0.00009 0.00010 -0.00002 -0.00001 -0.00014 -0.00015 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00007 0.00004 0.00007 0.00005 -0.00004 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00002 -0.00006 -0.00002 -0.00003 0.00001 3.50036 3.58873 3.50041 3.58879 2.67401 2.67302 2.67398 2.67305 2.07860 2.07924 2.67242 2.06980 2.67245 2.06978 2.67383 2.06905 2.67382 2.06906 2.67383 2.07049 2.67380 2.07049 2.67276 2.07042 2.67279 2.07042 2.07065 2.07065 1.69839 1.69817 2.09318 2.08862 2.10079 2.09290 2.08889 2.10081 1.87882 1.91207 1.90861 1.91188 1.90873 1.94261 2.08939 2.08854 2.10516 2.08939 2.08847 2.10525 2.08902 2.08712 2.10703 2.08901 2.08713 2.10704 2.09685 2.08936 2.09693 2.09684 2.08938 2.09693 2.09708 2.08884 2.09726 2.09706 2.08886 2.09726 2.09318 2.09492 2.09508 2.09321 2.09491 2.09505 1.45000 -1.72846 -3.08735 1.11809 -1.01532 -1.45555 1.72272 3.09488 -1.11044 1.02293 3.11625 -0.01140 0.01178 -3.11587 -3.11026 0.02619 -0.00570 3.13075 -3.11632 0.01149 -0.01167 3.11615 3.11058 -0.02569 0.00584 -3.13044 -0.00893 -3.14123 3.11858 -0.01371 0.00868 3.14114 -3.11900 0.01346 -0.00325 3.13785 -3.13964 0.00146 0.00300 -3.13793 3.13921 -0.00172 0.00005 -3.13585 3.13231 -0.00359 0.00009 3.13596 -3.13234 0.00354 0.00607 -3.14122 -3.13504 0.00086 -0.00595 3.14136 3.13497 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005143 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546588e-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 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 3 5 4 5 6 8 7 9 16 17 10 18 11 19 12 20 13 21 14 22 15 23 14 24 15 25 26 27 1.8523 1.8991 1.8523 1.8991 1.415 1.4145 1.415 1.4145 1.0999 1.1003 1.4142 1.0953 1.4142 1.0953 1.4149 1.0949 1.4149 1.0949 1.4149 1.0957 1.4149 1.0957 1.4144 1.0956 1.4144 1.0956 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 3 4 1 1 6 2 2 7 1 1 1 2 2 16 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 3 3 3 4 4 4 5 5 5 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 5 5 6 8 8 7 9 9 2 16 17 16 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 97.3087 97.2972 119.9273 119.6723 120.3666 119.9139 119.6848 120.3678 107.6475 109.5485 109.36 109.5439 109.3583 111.3069 119.714 119.6666 120.6146 119.713 119.6612 120.621 119.6915 119.5834 120.7245 119.6916 119.5837 120.7239 120.14 119.7126 120.1453 120.1395 119.7134 120.145 120.1538 119.683 120.1632 120.1522 119.6846 120.1631 119.9307 120.0307 120.0378 119.9324 120.0299 120.0369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 3 3 3 5 5 4 4 4 1 1 8 8 1 1 6 6 2 2 9 9 2 2 7 7 3 3 18 18 4 4 19 19 3 3 20 20 4 4 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 5 5 5 4 4 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 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 14 14 14 14 15 15 15 6 8 2 16 17 7 9 1 16 17 10 18 10 18 12 20 12 20 11 19 11 19 13 21 13 21 14 22 14 22 15 23 15 23 14 24 14 24 15 25 15 25 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 83.0494 -99.0561 -176.9922 63.9637 -58.2759 -83.4075 98.6879 177.2675 -63.6855 58.55 178.5535 -0.6457 0.6738 -178.5254 -178.211 1.4969 -0.3259 179.382 -178.5575 0.6526 -0.6673 178.5427 178.2313 -1.4637 0.3363 -179.3586 -0.5122 -179.9787 178.6793 -0.7872 0.4955 179.9722 -178.7069 0.7699 -0.185 179.7865 -179.8895 0.082 0.1678 -179.7924 179.8592 -0.1009 0.0053 -179.6717 179.4695 -0.2076 0.0046 179.6794 -179.4698 0.2049 0.3449 -179.9781 -179.6265 0.0505 -0.3378 179.9875 179.6222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.26909999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035401 0.000000 1.782377 4.479520 0.000000 4.480980 1.786366 5.563900 0.000000 1.824484 1.823817 2.795394 2.794862 0.000000 2.758424 5.017187 1.394907 5.841548 3.255621 0.000000 5.013636 2.758395 5.838175 1.392907 3.251371 5.780300 0.000000 2.758501 5.461964 1.394954 6.533304 3.862511 2.416050 6.938298 0.000000 5.460106 2.758360 6.529814 1.392859 3.858610 6.938183 2.416017 7.318300 0.000000 4.058684 6.327943 2.416085 7.001011 4.526265 1.394855 6.840435 2.789878 8.034524 0.000000 6.323901 4.058606 6.997051 2.412553 4.521576 6.838984 1.394819 8.033978 2.789849 7.756700 0.000000 4.058706 6.686113 2.416027 7.587835 4.980674 2.789686 7.843484 1.394901 8.365034 2.416010 8.828383 0.000000 6.683444 4.058643 7.583722 2.412512 4.976159 7.842054 2.789668 8.364340 1.394977 8.827660 2.415965 9.294800 0.000000 4.572137 7.057497 2.789761 7.793557 5.252680 2.415872 7.800344 2.416053 8.687402 1.394816 8.703476 1.394892 9.506583 0.000000 7.053833 4.572091 7.789170 2.785725 5.247769 7.798234 2.415813 8.686421 2.416165 8.702391 1.394708 9.506540 1.394981 9.513800 0.000000 2.410740 2.410341 2.913234 2.912001 1.094408 3.432792 3.429119 3.696360 3.691680 4.500630 4.496097 4.704785 4.699386 5.042900 5.037512 0.000000 2.410848 2.410999 2.987198 2.985972 1.092936 2.950814 2.945802 4.237139 4.233117 4.185628 4.179930 5.173538 5.168481 5.152490 5.146683 1.778937 0.000000 2.916886 4.692347 2.168942 5.426768 3.071886 1.087083 5.183649 3.409954 6.644792 2.140578 6.248474 3.876534 7.505073 3.391835 7.332753 3.482630 2.449663 0.000000 4.687929 2.916106 5.423527 2.168047 3.067833 5.184229 1.086870 6.644864 3.409457 6.250930 2.140807 7.506823 3.876315 7.335652 3.391837 3.479888 2.444924 4.444702 0.000000 2.912144 5.502020 2.166271 6.682076 4.135669 3.408343 7.287291 1.087239 7.328755 3.876985 8.408443 2.143838 8.444410 3.394150 8.933193 3.926877 4.741711 4.321271 7.111213 0.000000 5.500587 2.911278 6.678330 2.165371 4.131933 7.287057 3.407926 7.328432 1.087079 8.408602 3.876805 8.444553 2.144179 8.933580 3.394383 3.922199 4.738027 7.111327 4.320206 7.177400 0.000000 4.912707 6.945279 3.400407 7.463497 5.183812 2.154284 7.105810 3.875965 8.547730 1.086088 7.917858 3.400137 9.233770 2.153925 8.948427 5.200183 4.644093 2.459684 6.428009 4.963059 9.030564 0.000000 6.940653 4.912577 7.459463 3.397228 5.179191 7.103836 2.154184 8.546982 3.875984 7.917580 1.086137 9.234461 3.400194 8.949485 2.153920 5.196012 4.638291 6.424612 2.460068 9.030232 4.962930 7.930001 0.000000 4.912669 7.517910 3.400252 8.421150 5.877805 3.875682 8.756312 2.154170 9.093163 3.400048 9.710010 1.085996 10.014801 2.153931 10.300155 5.511339 6.164847 4.962509 8.487477 2.464362 9.089069 4.296813 10.150693 0.000000 7.515649 4.912727 8.417018 3.397228 5.873523 8.754641 3.875784 9.092337 2.154369 9.708799 3.400105 10.014454 1.086116 10.299680 2.154106 5.505931 6.160004 8.485579 4.962411 9.088901 2.465089 10.149383 4.296979 10.663301 0.000000 5.658212 8.099284 3.875836 8.749111 6.284960 3.400100 8.687737 3.400233 9.615959 2.154048 9.507631 2.154081 10.362609 1.086075 10.312374 6.019875 6.133564 4.285044 8.217188 4.288062 9.885822 2.480675 9.686395 2.480671 11.136303 0.000000 8.095267 5.658094 8.744390 3.871728 6.279859 8.684850 3.399990 9.614547 3.400274 9.505713 2.153934 10.362091 2.154084 10.311725 1.086003 6.014256 6.127453 8.213334 4.285120 9.885132 4.288348 9.684354 2.480701 11.136423 2.480751 11.053300 0.000000 1.0546051 0.1947649 0.1797293 -9.91385 -9.91382 -9.91293 -9.91290 -9.91248 -9.91235 -9.91203 -9.91188 -9.91094 -9.91083 -7.68762 -7.68751 -5.71135 -5.71124 -5.70553 -5.70544 -5.69565 -5.69554 -0.80565 -0.80165 -0.76124 -0.72587 -0.69159 -0.69120 -0.68506 -0.64165 -0.58206 -0.56006 -0.55914 -0.53868 -0.52569 -0.47650 -0.47175 -0.42385 -0.42082 -0.42040 -0.41215 -0.40590 -0.39814 -0.38727 -0.38510 -0.37860 -0.35331 -0.34633 -0.32766 -0.32328 -0.31556 -0.31450 -0.29276 -0.27832 -0.24465 -0.24271 -0.23922 -0.23881 -0.19571 -0.18871 -0.05750 -0.04746 -0.04471 -0.04251 0.01342 0.02942 0.03076 0.07740 0.08057 0.09997 0.10450 0.11874 0.12242 0.12853 0.13190 0.13223 0.13651 0.14091 0.15196 0.15598 0.16456 0.19490 0.21032 0.21352 0.21560 0.22764 0.23262 0.25812 0.25984 0.26630 0.26640 0.26786 0.28222 0.29504 0.30959 0.31492 0.32425 0.32465 0.33340 0.35063 0.35176 0.35513 0.35859 0.36542 0.36830 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4.350649 10.331876 0.000000 7.451324 5.009622 8.219196 3.438147 5.681025 8.829587 3.926339 8.574396 2.176641 9.704266 3.443476 9.479040 1.095617 10.006901 2.181312 5.245043 5.879563 8.823343 5.021380 8.353874 2.516903 10.320952 4.350651 9.940103 0.000000 5.773665 8.217054 3.921786 8.829349 6.333733 3.444261 9.063492 3.444698 9.434649 2.180474 9.859851 2.180053 10.207045 1.095739 10.404202 6.176734 6.088881 4.353986 8.841540 4.355051 9.491528 2.513531 10.234976 2.513375 10.820580 0.000000 8.216822 5.773667 8.828961 3.921761 6.333186 9.059627 3.444262 9.437732 3.444682 9.856279 2.180452 10.210147 2.180060 10.404121 1.095741 6.171828 6.092105 8.835036 4.354039 9.496829 4.355045 10.229044 2.513499 10.825896 2.513375 11.149324 0.000000 0.9667232 0.1893244 0.1778320 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6388 LenP2D= 20104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.56576171611 -1297.63541238123 -0.069650665121 -1297.80338614539 -0.167973764162 -1297.80375498982 -0.000368844435 -1297.81603718808 -0.012282198256 -1297.81675716135 -0.000719973272 -1297.81676389911 -0.000006737760 -1297.81676767927 -0.000003780159 -1297.81659056925 0.000177110019 -1297.81659087567 -0.000000306416 -1297.81659080202 0.000000073649 -1297.81659128580 -0.000000483779 -1297.81659129230 -0.000000006504 -1297.81659129241 -0.000000000108 -1297.81659129240 0.000000000005 -1297.81659129241 -0.000000000002 -1297.81659129 16 1.293999976784e+03 -5.171313391942e+03 1.522247711240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80963413e-03 1.39191765e+00 5.65053092e-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 25 26 27 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000715410 -0.043148768 -0.012774893 0.001737488 -0.042181830 -0.012448010 0.004204399 0.007012364 0.002173144 -0.007046666 0.004273472 0.001102542 -0.000199812 0.032990744 0.010115802 0.003325506 0.009203682 -0.009635634 -0.002747678 0.010433911 -0.010006729 -0.002717614 -0.012054598 0.009134415 0.003966031 -0.011786982 0.010144451 -0.000414874 0.009236081 -0.004717895 0.000422414 0.009607177 -0.004927675 -0.008143951 -0.001482508 0.005786826 0.008366960 -0.001466888 0.006057206 -0.010051542 0.009034231 0.004210511 0.010057079 0.008900651 0.004283054 -0.000019061 0.002664608 0.004701179 0.000032724 0.005562425 -0.002817953 0.004292604 -0.001296721 -0.004612694 -0.004330791 -0.001318124 -0.004659538 0.003539317 -0.005046513 0.001397145 -0.003562011 -0.005076149 0.001392026 -0.000226851 0.005396735 -0.003542941 0.000252493 0.005385651 -0.003508700 -0.003733754 -0.001890647 0.004851838 0.003692708 -0.001837413 0.004800349 -0.004639442 0.004427917 0.001746844 0.004659734 0.004457492 0.001755330 0.043148768 0.009630623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.83108262911 -1297.83110826489 -0.000025635782 -1297.83110829665 -0.000000031757 -1297.83110847398 -0.000000177333 -1297.83110851196 -0.000000037977 -1297.83110851233 -0.000000000377 -1297.83110851253 -0.000000000198 -1297.83110851252 0.000000000014 -1297.83110851 8 1.292941760386e+03 -5.131976047829e+03 1.503342680491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -88.085422 -88.085407 -9.948688 -9.942454 -9.942451 -9.918818 -9.918812 -9.918381 -9.918359 -9.918195 -9.918177 -9.917915 -9.917900 -9.917689 -9.917671 -7.686192 -7.686175 -5.709927 -5.709911 -5.705218 -5.705203 -5.694240 -5.694223 -0.791577 -0.789642 -0.740611 -0.710482 -0.685689 -0.685663 -0.675617 -0.631986 -0.571961 -0.555849 -0.555761 -0.533650 -0.524993 -0.469596 -0.466132 -0.418116 -0.415675 -0.411899 -0.410617 -0.395680 -0.391099 -0.384480 -0.383474 -0.366979 -0.350465 -0.340124 -0.328560 -0.315066 -0.313837 -0.313726 -0.291937 -0.280967 -0.239287 -0.237071 -0.236974 -0.229669 -0.199565 -0.194820 -0.064015 -0.049676 -0.048550 -0.048363 -0.001817 0.005782 0.017053 0.053140 0.078687 0.089080 0.107005 0.113235 0.114919 0.122874 0.124495 0.125891 0.132604 0.141024 0.145008 0.149345 0.163138 0.171317 0.206666 0.210417 0.213320 0.223334 0.231156 0.252167 0.253366 0.257446 0.260707 0.263653 0.272313 0.288368 0.298079 0.309962 0.324825 0.325302 0.332196 0.343858 0.348955 0.351900 0.355102 0.358439 0.359871 0.377008 0.377274 0.383932 0.400470 0.401495 0.406110 0.406717 0.409431 0.416175 0.422084 0.437637 0.439272 0.447238 0.449827 0.453205 0.473788 0.473972 0.486608 0.540459 0.577509 0.578641 0.583043 0.590276 0.595960 0.602448 0.603115 0.611505 0.612849 0.642736 0.657307 0.668633 0.736920 0.740072 0.752061 0.759808 0.792240 0.822372 0.871379 0.896945 0.904118 0.906356 0.908389 0.912849 0.941878 0.944485 1.004431 1.009983 1.010407 1.045185 1.088621 1.106045 1.113795 1.125906 1.142522 1.161708 1.231348 1.233078 1.282434 1.320260 1.471554 1.471667 5.135974 5.141273 5.159644 5.180376 5.200254 5.250496 7.428352 7.449117 22.272904 22.293490 22.500996 22.515328 22.540491 22.541046 22.548799 22.627686 22.634746 22.646974 22.647598 22.760203 22.761304 191.673216 191.698364 121.096202 121.096202 15.957165 15.956203 15.956483 15.955235 15.955255 15.955610 15.955614 15.955872 15.955867 15.956268 15.956269 15.956318 15.956319 18.393081 18.393083 17.452960 17.453036 17.460124 17.460167 17.474494 17.474505 1.530473 1.513509 1.761823 1.790569 1.613064 1.613401 1.655758 2.088310 1.719048 1.464540 1.465878 1.596664 1.664667 1.101403 1.107456 1.396443 1.281451 1.376509 1.359692 1.126039 1.317034 1.183093 1.180663 1.396072 1.300180 1.029995 1.419684 1.363043 1.356606 1.365324 1.805663 1.706044 1.260295 1.134026 1.141499 1.312210 1.943853 1.846566 1.519734 1.422761 1.383017 1.414690 2.040163 1.955237 2.226328 2.259847 1.310469 1.694791 1.529063 1.432613 1.203955 1.123203 1.146327 1.250055 1.177611 1.229285 1.279323 1.317264 1.360861 1.274625 1.107232 0.927551 1.002164 1.198891 1.113912 1.167429 1.371779 1.297472 1.354799 1.189440 1.166914 1.291331 1.380921 1.381285 1.326388 1.453476 1.711150 1.810082 1.462216 1.746316 1.735960 1.555929 1.473129 1.373627 1.494767 1.510435 1.624471 1.726285 1.957767 2.041877 1.680734 1.898733 2.110508 1.754735 2.525050 2.384709 1.784214 2.376681 1.683153 1.892935 1.894676 2.633934 2.390975 2.654101 2.181897 2.208903 2.413185 2.366000 2.433772 3.222729 2.959770 1.741539 2.231828 2.555634 2.834755 2.764868 2.459357 2.685041 2.705081 2.575352 2.677007 2.981658 2.980485 2.815483 2.972685 2.883033 2.988556 3.023360 3.186580 3.051528 3.061965 3.162845 2.682152 2.679065 2.646699 2.761286 2.543879 2.564023 2.656417 2.681944 2.634185 2.668232 2.914519 2.899447 13.888964 13.884561 13.836619 13.833008 13.880722 13.885112 29.737672 29.754108 57.408207 57.406597 57.402085 57.406190 57.406724 57.406215 57.397965 57.392788 57.393218 57.393912 57.394262 57.381132 57.381106 495.216521 495.244387 1.292941760386D+03 PT1372.100S Fri Jun 9 22:53:46 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 25 26 27 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.270641 0.269186 -0.196745 -0.192481 -0.894995 -0.212088 -0.213500 -0.267222 -0.268707 -0.228133 -0.228273 -0.210413 -0.210510 -0.235601 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74106 1.22732 0.97819 1.00779 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0.51251 0.83852 0.86782 0.89425 0.14272 0.03367 0.17158 1.17443 0.81417 0.75787 0.51254 0.83832 0.86763 0.89464 0.14251 0.03403 0.17144 1.17443 0.81418 0.75741 0.52871 0.84695 0.87803 0.87370 0.18962 0.11110 0.05437 1.17443 0.81418 0.75742 0.52873 0.84681 0.87780 0.87406 0.18978 0.11128 0.05398 0.50755 0.18693 0.50828 0.18944 0.51342 0.23174 0.51342 0.23168 0.51323 0.22923 0.51323 0.22925 0.51521 0.25342 0.51520 0.25341 0.51517 0.25300 0.51517 0.25299 0.51532 0.25256 0.51532 0.25256 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 27 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.217929 0.217951 -0.200882 -0.201134 -0.821550 -0.228742 -0.228999 -0.243145 -0.242752 -0.209984 -0.209905 -0.207533 -0.207572 -0.228500 -0.228463 0.305522 0.302280 0.254838 0.254903 0.257545 0.257525 0.231376 0.231385 0.231828 0.231832 0.232123 0.232124 0.00000 6.16011610e-04 1.33494345e+00 7.97324735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0016 3.3931 2.0266 3.9522 -89.8252 -103.6761 -98.9086 0.0095 -0.0068 -8.8698 7.6447 -6.2061 -1.4387 0.0095 -0.0068 -8.8698 -0.0105 83.3735 61.3976 -0.0026 79.4470 69.9402 0.0654 26.5799 18.3834 0.0040 -6546.5062 -1012.5113 -665.1154 -0.1762 0.6169 -0.7007 -100.0925 1.2847 -107.4649 -1179.5406 -1136.1282 -270.2755 -68.1058 0.3858 -0.0959 0 -1297.8311085 9.35E-9 5.362E-6 5.6836829,-4.6140805,-1.0696024,0.0070737,-0.0050467,-6.5944764 C01 [X(C13H12S2)] 0.000616 1.3349434 0.7973247 @ -0.000002166 -0.000008034 0.000009141 -0.000002728 -0.000005711 0.000006780 0.000003327 0.000004564 -0.000005578 -0.000001482 -0.000001154 0.000005138 0.000007049 -0.000008012 0.000004492 -0.000009626 0.000005877 -0.000006947 0.000006809 0.000004701 -0.000002584 0.000004857 0.000000040 0.000005136 -0.000002309 -0.000003978 0.000005428 0.000001079 -0.000008558 -0.000004020 -0.000005043 -0.000008523 -0.000009217 -0.000003773 0.000007520 -0.000002306 0.000005885 0.000012779 -0.000005489 0.000000064 0.000000080 0.000005197 0.000000774 0.000000861 0.000004704 0.000006933 0.000004513 0.000005176 -0.000009317 -0.000000832 -0.000001049 0.000003538 -0.000009178 0.000000287 -0.000001205 -0.000007573 -0.000001483 -0.000000483 0.000003905 0.000007338 -0.000001758 0.000006242 0.000007754 -0.000000001 -0.000003904 -0.000008575 -0.000001019 -0.000003626 -0.000007883 0.000001015 0.000005808 0.000002003 -0.000000288 0.000005008 0.000001567 -0.000000150 0.000003716 -0.000007705 0.000000019 0.000003469 -0.000007306 220.26909999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000077097 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.26909999999992 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25437.inp" -scrdir="/scratch/" chk=000077097-Freq.chk nprocshared=4 mem=7GB #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 000077097 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 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000082 0.000029 0.086078 0.033078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.796240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.8605109078 190 432 190 61 61 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 27 27 27 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 0 220.26909999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065921 0.000000 1.852309 4.542912 0.000000 4.542908 1.852329 5.612332 0.000000 1.899073 1.899121 2.816474 2.816279 0.000000 2.837006 5.228721 1.415017 6.110371 3.511710 0.000000 5.233708 2.836822 6.114858 1.414998 3.515367 6.300735 0.000000 2.833010 5.410689 1.414499 6.393590 3.687077 2.454947 7.049678 0.000000 5.405750 2.833215 6.389129 1.414513 3.683029 7.041535 2.454958 6.922018 0.000000 4.155722 6.531457 2.446623 7.244638 4.728099 1.414187 7.364405 2.831107 8.083295 0.000000 6.535415 4.155618 7.248359 2.446616 4.730676 7.364148 1.414211 8.090531 2.831113 8.289923 0.000000 4.153373 6.680549 2.446536 7.488883 4.862688 2.830709 8.017635 1.414927 7.984593 2.449381 8.945173 0.000000 6.676402 4.153519 7.484825 2.446541 4.859345 8.010047 2.830739 7.984516 1.414915 8.938189 2.449403 8.920970 0.000000 4.677983 7.163877 2.826047 7.865979 5.293815 2.451806 8.157107 2.452138 8.511356 1.414921 9.034792 1.414369 9.360582 0.000000 7.163677 4.677982 7.865656 2.826021 5.293306 8.153064 2.451806 8.514744 2.452122 9.031140 1.414905 9.363916 1.414385 9.601114 0.000000 2.492836 2.492817 3.006977 3.003918 1.099939 3.874583 3.875240 3.469925 3.461713 4.890368 4.889435 4.581422 4.573454 5.188263 5.183551 0.000000 2.490474 2.490494 2.948675 2.951047 1.100282 3.180825 3.187952 3.996699 3.995696 4.332444 4.338823 4.964672 4.964719 5.103437 5.106584 1.816590 0.000000 2.954487 4.994977 2.176266 5.870855 3.503415 1.095288 5.882990 3.443573 6.964816 2.185684 6.981340 3.925809 7.916122 3.447813 7.923121 4.128083 2.974372 0.000000 5.004099 2.954063 5.879001 2.176180 3.510000 5.886655 1.095275 6.975919 3.443535 6.984824 2.185763 7.926401 3.925830 7.930042 3.447846 4.132031 2.984587 5.305967 0.000000 2.946426 5.319773 2.174576 6.372116 3.800668 3.442803 7.221572 1.094893 6.738446 3.925946 8.271105 2.187192 7.858259 3.448446 8.557523 3.421985 4.374039 4.340778 7.267012 0.000000 5.311124 2.946751 6.364568 2.174598 3.794214 7.210943 3.442815 6.735425 1.094901 8.261621 3.925959 7.855662 2.187182 8.551723 3.448441 3.411291 4.370553 7.253776 4.340722 6.383616 0.000000 5.013193 7.220596 3.438477 7.829102 5.481744 2.176317 7.766022 3.926745 8.741530 1.095652 8.621115 3.443280 9.512294 2.181632 9.456091 5.729493 4.915292 2.515084 7.290178 5.021566 9.024462 0.000000 7.227031 5.013039 7.835333 3.438477 5.485915 7.768596 2.176348 8.750857 3.926752 8.623799 1.095654 9.521422 3.443298 9.462165 2.181617 5.730344 4.923452 7.289711 2.515219 9.035673 5.021578 8.823521 0.000000 5.009403 7.457826 3.438130 8.225611 5.685862 3.926311 8.839137 2.176634 8.577083 3.443464 9.713267 1.095618 9.481523 2.181299 10.012504 5.254865 5.881000 5.021359 8.835190 2.516893 8.354036 4.350648 10.331876 0.000000 7.451324 5.009622 8.219196 3.438147 5.681025 8.829587 3.926340 8.574396 2.176640 9.704266 3.443476 9.479040 1.095617 10.006901 2.181312 5.245043 5.879564 8.823343 5.021380 8.353874 2.516903 10.320952 4.350651 9.940103 0.000000 5.773665 8.217054 3.921786 8.829350 6.333734 3.444261 9.063492 3.444699 9.434650 2.180474 9.859852 2.180054 10.207045 1.095739 10.404203 6.176734 6.088881 4.353986 8.841540 4.355051 9.491528 2.513530 10.234977 2.513375 10.820581 0.000000 8.216822 5.773667 8.828961 3.921761 6.333186 9.059626 3.444262 9.437732 3.444682 9.856279 2.180451 10.210147 2.180060 10.404120 1.095740 6.171827 6.092105 8.835035 4.354038 9.496829 4.355044 10.229044 2.513499 10.825895 2.513376 11.149324 0.000000 C13H12S2 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 0 220.26909999999992 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:27SSC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9667233 0.1893244 0.1778320 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= 7503 NPrTT= 36934 LenC2= 6388 LenP2D= 20104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.17D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.61084630862 -1297.66616809589 -0.055321787276 -1297.81584881549 -0.149680719594 -1297.82159360203 -0.005744786538 -1297.83010835958 -0.008514757551 -1297.83076695792 -0.000658598339 -1297.83079690386 -0.000029945948 -1297.83081169423 -0.000014790364 -1297.83104888530 -0.000237191068 -1297.83104901835 -0.000000133053 -1297.83104902990 -0.000000011556 -1297.83104920474 -0.000000174831 -1297.83104921534 -0.000000010601 -1297.83104921543 -0.000000000098 -1297.83104921546 -0.000000000029 -1297.83104921544 0.000000000021 -1297.83104922 16 1.292942098201e+03 -5.131976611672e+03 1.503342953347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121629. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 3.33D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 4.33D+01 1.62D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 5.23D-01 8.32D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 4.66D-04 2.26D-03. 63 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 8.55D-08 3.39D-05. 9 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.92D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 3.15D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.726 0.022 143.034 -0.080 -11.587 147.117 338.418 0.068 282.652 -0.248 -32.813 308.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.300S Fri Jun 9 22:58:53 2017 -88.08541 -88.08540 -9.94868 -9.94245 -9.94245 -9.91882 -9.91881 -9.91838 -9.91836 -9.91819 -9.91817 -9.91791 -9.91790 -9.91768 -9.91767 -7.68618 -7.68617 -5.70992 -5.70990 -5.70521 -5.70520 -5.69423 -5.69422 -0.79157 -0.78963 -0.74061 -0.71048 -0.68569 -0.68567 -0.67562 -0.63198 -0.57196 -0.55585 -0.55576 -0.53365 -0.52499 -0.46958 -0.46612 -0.41811 -0.41567 -0.41190 -0.41062 -0.39568 -0.39110 -0.38449 -0.38348 -0.36698 -0.35046 -0.34012 -0.32856 -0.31506 -0.31384 -0.31373 -0.29193 -0.28096 -0.23929 -0.23707 -0.23698 -0.22967 -0.19956 -0.19482 -0.06401 -0.04968 -0.04855 -0.04836 -0.00181 0.00579 0.01706 0.05316 0.07869 0.08908 0.10701 0.11324 0.11493 0.12288 0.12450 0.12589 0.13260 0.14103 0.14500 0.14935 0.16314 0.17132 0.20666 0.21042 0.21333 0.22332 0.23115 0.25218 0.25336 0.25744 0.26072 0.26365 0.27232 0.28837 0.29807 0.30997 0.32484 0.32531 0.33220 0.34386 0.34896 0.35191 0.35512 0.35845 0.35988 0.37708 0.37738 0.38393 0.40048 0.40153 0.40610 0.40672 0.40950 0.41621 0.42208 0.43763 0.43928 0.44723 0.44984 0.45320 0.47380 0.47398 0.48660 0.54047 0.57749 0.57865 0.58304 0.59027 0.59595 0.60247 0.60309 0.61149 0.61281 0.64263 0.65733 0.66864 0.73692 0.74006 0.75199 0.75980 0.79223 0.82235 0.87136 0.89695 0.90412 0.90632 0.90839 0.91281 0.94186 0.94447 1.00442 1.01001 1.01043 1.04517 1.08863 1.10605 1.11380 1.12590 1.14253 1.16171 1.23135 1.23308 1.28243 1.32026 1.47155 1.47167 5.13598 5.14128 5.15965 5.18039 5.20028 5.25052 7.42836 7.44912 22.27291 22.29349 22.50100 22.51533 22.54050 22.54105 22.54880 22.62769 22.63475 22.64698 22.64760 22.76021 22.76131 191.67322 191.69837 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 27 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.217921 0.217942 -0.200779 -0.201034 -0.821524 -0.228764 -0.229016 -0.243191 -0.242797 -0.210020 -0.209942 -0.207533 -0.207570 -0.228439 -0.228403 0.305508 0.302268 0.254840 0.254904 0.257537 0.257517 0.231380 0.231390 0.231820 0.231823 0.232081 0.232082 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 S S C C C C C C C C C C C C C 0.217921 0.217942 -0.200779 -0.201034 -0.213748 0.026076 0.025887 0.014346 0.014720 0.021360 0.021447 0.024287 0.024253 0.003642 0.003679 0.00000 5.79451007e-04 1.51957779e+00 3.29490797e-01 2.28725513e+02 2.23205040e-02 1.43034124e+02 -7.98216472e-02 -1.15871465e+01 1.47117065e+02 -21.9891 -2.3784 -0.0019 0.0018 0.0025 7.3953 12.1744 18.5277 19.4855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5706 18.4053 19.2172 30.7175 60.6083 86.0384 180.5691 193.4275 238.2149 265.0744 267.1487 390.8192 405.8488 405.9094 420.2980 476.8260 487.8371 610.6165 610.7392 672.3609 672.6701 682.3622 683.9317 697.3073 700.8529 756.0033 764.1895 848.2698 851.6775 855.1150 928.5871 929.9161 979.7700 980.1387 985.3412 986.0505 998.6108 998.7279 1014.6182 1015.2610 1069.2282 1070.1517 1071.8507 1073.0231 1075.5760 1171.7285 1171.7527 1179.8055 1180.4387 1213.6450 1296.7887 1297.1974 1372.9277 1373.1206 1424.2934 1424.6260 1425.1329 1458.0991 1458.2219 1586.2300 1586.5386 1586.9972 1587.1916 3036.4090 3127.9669 3127.9966 3130.1161 3136.7518 3136.7964 3149.2402 3149.3269 3157.6916 3157.7718 3169.2948 3169.4464 8.5458 3.9899 3.8909 5.7126 2.6793 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