Gaussian 09 GINC-KIMIK2033 CBGUSER 000187094 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23838.inp" -scrdir="/scratch/" chk=000187094.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 5 21 6 22 4 5 9 6 10 7 13 8 14 8 15 16 11 17 12 18 12 19 20 1.4367 0.9809 1.4367 0.9809 1.4016 1.5142 1.4035 1.5142 1.4035 1.5068 1.1227 1.5068 1.1227 1.3316 1.0917 1.0917 1.3952 1.0915 1.3952 1.0915 1.4003 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 5 9 9 6 10 10 3 7 13 7 13 13 4 8 14 8 14 14 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 110.5237 110.5227 121.7794 119.7401 118.467 121.7805 119.7406 118.4654 110.5094 109.4275 101.7356 114.5557 110.0532 109.797 110.5093 109.427 101.7368 114.5545 110.0533 109.7977 123.5533 113.9388 122.5067 123.5512 113.9384 122.5092 120.2795 119.3347 120.3845 120.2792 119.3338 120.3857 119.9684 120.0211 120.0102 119.9681 120.0215 120.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 3 3 13 13 2 2 4 4 14 14 5 5 15 15 3 3 17 17 4 4 18 18 9 9 19 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 7 13 4 8 14 6 10 6 10 1 7 13 1 7 13 11 17 11 17 2 8 14 2 8 14 12 18 12 18 8 15 8 15 8 15 7 16 7 16 7 16 6 16 6 16 12 19 12 19 11 20 11 20 10 20 10 20 59.7659 -67.2779 176.6137 59.7471 -67.2946 176.5956 4.4871 -176.8694 -176.8693 1.7742 -128.0897 -3.9405 120.3353 53.25 177.3992 -58.325 -1.0926 178.4951 177.5958 -2.8165 -128.1228 -3.9753 120.3007 53.217 177.3646 -58.3594 -1.0923 178.4932 177.596 -2.8185 128.2367 -52.1451 3.5141 -176.8676 -120.8975 58.7207 128.2705 -52.111 3.5495 -176.8321 -120.8621 58.7563 -3.5942 176.8194 176.8196 -2.7669 -0.2847 179.9149 -179.8681 0.3315 -0.285 179.9149 -179.8662 0.3338 0.9747 -179.2252 -179.2249 0.5752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4105 LenP2D= 14745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.64D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00478 0.00627 0.01179 0.01207 0.01256 0.01513 0.01573 0.01684 0.01879 0.02080 0.02098 0.02101 0.02116 0.02126 0.02131 0.04482 0.05154 0.06603 0.07059 0.08512 0.08554 0.12913 0.15955 0.15998 0.16000 0.16000 0.16000 0.16001 0.16906 0.16922 0.16979 0.20944 0.21639 0.22000 0.22601 0.24053 0.24655 0.29597 0.29745 0.30669 0.31294 0.31377 0.32500 0.34618 0.34625 0.34635 0.34710 0.34926 0.35035 0.35917 0.40047 0.40396 0.41550 0.44714 0.45690 0.45825 0.46980 0.51215 0.51693 0.58010 RFO step: Lambda=-1.13331074D-07. 1 2 0.00078054 0.00000028 0.00000073 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.82518 1.87565 2.82530 1.87568 2.68458 2.88016 2.68291 2.88015 2.68289 2.85362 2.09187 2.85365 2.09194 2.56624 2.07333 2.07336 2.66133 2.07043 2.66136 2.07041 2.67864 2.07033 2.07032 1.88055 1.88055 2.13105 2.08402 2.06804 2.13062 2.08408 2.06839 1.94717 1.92318 1.76299 1.99063 1.91428 1.91194 1.94733 1.92320 1.76289 1.99073 1.91414 1.91188 2.16142 2.01421 2.10753 2.16162 2.01390 2.10764 2.10923 2.07130 2.10255 2.10922 2.07111 2.10275 2.08992 2.09590 2.09736 2.08989 2.09599 2.09731 1.09192 -1.13787 3.12480 1.09586 -1.13420 3.12859 0.02882 -3.12753 -3.12629 0.00055 -2.21106 -0.01807 2.13361 0.94392 3.13691 -0.99459 0.00097 3.12717 3.12954 -0.02745 -2.21282 -0.01959 2.13197 0.94340 3.13663 -0.99499 0.00050 3.12696 3.12786 -0.02886 2.20503 -0.92839 -0.00056 -3.13398 -2.15350 0.99626 2.20689 -0.92707 0.00100 -3.13296 -2.15179 0.99743 0.00856 -3.14106 3.14156 -0.00805 -0.00350 3.13853 -3.12943 0.01261 -0.00303 3.13894 -3.12922 0.01275 0.00451 -3.13746 -3.13753 0.00369 -0.00009 0.00002 -0.00009 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00009 -0.00003 0.00008 -0.00003 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00011 -0.00025 -0.00011 0.00009 0.00001 0.00003 0.00002 0.00003 0.00020 -0.00002 0.00020 -0.00002 -0.00001 0.00002 0.00002 0.00011 0.00001 0.00011 0.00001 0.00005 0.00004 0.00004 0.00013 0.00013 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00020 0.00012 0.00005 0.00000 0.00003 0.00001 -0.00020 0.00012 0.00005 0.00000 0.00003 -0.00004 -0.00041 0.00044 -0.00004 -0.00040 0.00044 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00012 -0.00005 -0.00006 -0.00012 -0.00003 -0.00006 -0.00083 -0.00038 -0.00039 0.00007 0.00093 0.00071 0.00078 0.00049 0.00026 0.00034 -0.00010 0.00010 0.00033 0.00053 0.00093 0.00071 0.00079 0.00048 0.00026 0.00033 -0.00009 0.00011 0.00035 0.00055 -0.00068 -0.00037 -0.00057 -0.00026 -0.00062 -0.00032 -0.00069 -0.00039 -0.00057 -0.00027 -0.00063 -0.00033 0.00055 0.00024 0.00023 -0.00009 0.00016 0.00014 -0.00005 -0.00006 0.00015 0.00013 -0.00006 -0.00008 -0.00018 -0.00016 -0.00016 -0.00014 -0.00008 0.00011 -0.00008 0.00011 -0.00008 0.00003 -0.00008 0.00004 -0.00008 0.00015 -0.00008 0.00015 -0.00008 -0.00015 -0.00001 -0.00001 -0.00007 -0.00001 -0.00006 -0.00001 -0.00009 -0.00003 -0.00003 -0.00011 -0.00012 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00007 -0.00002 0.00008 -0.00005 0.00003 -0.00010 0.00006 -0.00001 0.00008 -0.00005 0.00003 -0.00010 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00027 -0.00024 -0.00016 -0.00029 -0.00027 -0.00019 -0.00056 -0.00058 -0.00059 -0.00061 0.00053 0.00053 0.00038 0.00057 0.00056 0.00042 0.00046 0.00006 0.00042 0.00003 0.00052 0.00052 0.00037 0.00053 0.00053 0.00039 0.00046 0.00007 0.00045 0.00005 -0.00051 -0.00028 -0.00056 -0.00032 -0.00048 -0.00024 -0.00051 -0.00028 -0.00054 -0.00032 -0.00047 -0.00024 0.00061 0.00037 0.00036 0.00013 -0.00014 -0.00017 0.00026 0.00023 -0.00015 -0.00017 0.00025 0.00023 -0.00002 0.00001 0.00001 0.00003 -0.00033 -0.00001 -0.00033 -0.00001 0.00001 0.00005 -0.00005 0.00005 -0.00005 0.00035 -0.00010 0.00034 -0.00010 -0.00016 0.00002 0.00001 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00008 -0.00022 0.00020 0.00000 0.00002 -0.00007 0.00007 -0.00020 0.00020 0.00000 0.00002 -0.00007 -0.00001 -0.00040 0.00041 -0.00002 -0.00038 0.00040 0.00000 0.00012 -0.00013 0.00000 0.00012 -0.00013 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00039 -0.00029 -0.00022 -0.00041 -0.00030 -0.00025 -0.00139 -0.00095 -0.00098 -0.00054 0.00146 0.00124 0.00116 0.00105 0.00083 0.00075 0.00035 0.00016 0.00075 0.00056 0.00145 0.00123 0.00116 0.00101 0.00079 0.00072 0.00037 0.00018 0.00079 0.00060 -0.00119 -0.00065 -0.00113 -0.00059 -0.00110 -0.00056 -0.00119 -0.00067 -0.00111 -0.00059 -0.00109 -0.00057 0.00116 0.00061 0.00059 0.00004 0.00002 -0.00003 0.00021 0.00017 0.00000 -0.00004 0.00019 0.00015 -0.00019 -0.00015 -0.00015 -0.00011 2.82484 1.87564 2.82497 1.87567 2.68458 2.88021 2.68287 2.88020 2.68284 2.85397 2.09177 2.85399 2.09183 2.56608 2.07334 2.07338 2.66138 2.07043 2.66141 2.07041 2.67859 2.07035 2.07033 1.88057 1.88057 2.13107 2.08403 2.06802 2.13066 2.08408 2.06836 1.94726 1.92296 1.76320 1.99063 1.91430 1.91187 1.94740 1.92299 1.76309 1.99073 1.91416 1.91181 2.16141 2.01381 2.10793 2.16159 2.01352 2.10804 2.10924 2.07142 2.10242 2.10923 2.07123 2.10262 2.08992 2.09594 2.09733 2.08988 2.09603 2.09727 1.09152 -1.13815 3.12458 1.09545 -1.13450 3.12834 0.02742 -3.12849 -3.12727 0.00001 -2.20960 -0.01684 2.13477 0.94498 3.13774 -0.99384 0.00132 3.12733 3.13029 -0.02689 -2.21137 -0.01837 2.13313 0.94441 3.13742 -0.99427 0.00087 3.12714 3.12865 -0.02826 2.20384 -0.92905 -0.00168 -3.13456 -2.15460 0.99570 2.20570 -0.92774 -0.00012 -3.13355 -2.15288 0.99686 0.00972 -3.14045 -3.14103 -0.00802 -0.00349 3.13851 -3.12922 0.01277 -0.00303 3.13890 -3.12903 0.01290 0.00432 -3.13761 -3.13768 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.003080 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904345e-07 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 5 21 6 22 4 5 9 6 10 7 13 8 14 8 15 16 11 17 12 18 12 19 20 1.495 0.9925 1.4951 0.9926 1.4206 1.5241 1.4197 1.5241 1.4197 1.5101 1.107 1.5101 1.107 1.358 1.0972 1.0972 1.4083 1.0956 1.4083 1.0956 1.4175 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 5 9 9 6 10 10 3 7 13 7 13 13 4 8 14 8 14 14 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 107.7474 107.7478 122.1001 119.4058 118.4897 122.0758 119.4087 118.5103 111.5648 110.19 101.0121 114.0547 109.6801 109.5461 111.5738 110.1911 101.006 114.0604 109.6722 109.5424 123.8402 115.4056 120.7525 123.8515 115.3881 120.7588 120.8501 118.6769 120.467 120.8497 118.6658 120.4788 119.7437 120.0865 120.1699 119.7416 120.0916 120.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 3 3 13 13 2 2 4 4 14 14 5 5 15 15 3 3 17 17 4 4 18 18 9 9 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 7 13 4 8 14 6 10 6 10 1 7 13 1 7 13 11 17 11 17 2 8 14 2 8 14 12 18 12 18 8 15 8 15 8 15 7 16 7 16 7 16 6 16 6 16 12 19 12 19 11 20 11 20 10 20 10 62.5622 -65.195 179.0378 62.788 -64.9846 179.255 1.6511 -179.1944 -179.123 0.0314 -126.6846 -1.0355 122.2467 54.0828 179.7318 -56.986 0.0554 179.1735 179.3092 -1.5727 -126.7853 -1.1225 122.1528 54.053 179.7157 -57.0089 0.0285 179.1616 179.2131 -1.6537 126.3387 -53.193 -0.0318 -179.5636 -123.3867 57.0816 126.4454 -53.1173 0.0572 -179.5055 -123.2885 57.1488 0.4904 -179.9693 -180.0018 -0.4615 -0.2008 179.8246 -179.3031 0.7223 -0.1738 179.848 -179.2912 0.7305 0.2584 -179.7633 -179.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334120 0.000000 2.425097 3.578218 0.000000 3.577991 2.425111 1.401579 0.000000 1.436660 4.081752 1.514190 2.548052 0.000000 4.081360 1.436659 2.548084 1.514211 2.998207 0.000000 2.403007 3.511571 2.541557 2.885421 1.506787 2.502261 0.000000 3.511396 2.402999 2.885462 2.541557 2.502286 1.506786 1.331577 0.000000 2.926378 4.736896 1.403519 2.426100 2.507708 3.828491 3.830354 4.288563 0.000000 4.736750 2.926107 2.426113 1.403527 3.828474 2.507711 4.288525 3.830339 2.794327 0.000000 4.259772 5.011750 2.427213 2.802428 3.798749 4.315420 4.968637 5.152803 1.395247 2.420663 0.000000 5.011777 4.259570 2.802438 2.427215 4.315411 3.798756 5.152783 4.968637 2.420668 1.395246 1.400343 0.000000 1.995129 4.623574 2.172327 3.279690 1.122688 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.13231 0.85951 0.94516 0.89274 1.35032 1.10103 1.00684 0.55682 0.37805 0.20378 1.13231 0.85951 0.94516 0.89272 1.35174 1.10129 1.00517 0.55815 0.37829 0.20220 1.17434 0.81378 0.75337 0.41571 0.91492 0.91106 0.78644 -0.06474 -0.05470 0.17964 1.17434 0.81378 0.75338 0.41566 0.91499 0.91154 0.78586 -0.05952 -0.05521 0.17502 1.17436 0.81400 0.74062 0.61432 0.90617 0.78943 0.88998 0.00889 0.08551 0.17958 1.17436 0.81400 0.74062 0.61427 0.90583 0.78950 0.89025 0.00968 0.08579 0.17861 1.17442 0.81405 0.75481 0.50131 0.91366 0.92732 0.76625 0.11680 0.09480 0.20680 1.17442 0.81405 0.75481 0.50133 0.91404 0.92636 0.76683 0.11380 0.09234 0.21235 1.17435 0.81400 0.75363 0.53227 0.92312 0.94099 0.76696 -0.00650 0.20895 0.23773 1.17435 0.81400 0.75362 0.53232 0.92239 0.94092 0.76777 -0.00654 0.20942 0.23719 1.17438 0.81412 0.75519 0.51963 0.94179 0.91424 0.76688 0.11512 0.01411 0.22682 1.17438 0.81412 0.75519 0.51964 0.94161 0.91465 0.76667 0.11500 0.01733 0.22375 0.50791 0.26490 0.50792 0.26483 0.51516 0.23669 0.51516 0.23664 0.51589 0.21518 0.51589 0.21520 0.51904 0.24608 0.51904 0.24606 0.49113 0.17077 0.49113 0.17077 -0.5326 0.0058 0.0199 0.5330 -63.6497 -79.3258 -66.3499 -0.1282 -0.0606 1.3634 6.1254 -9.5507 3.4252 -0.1282 -0.0606 1.3634 -18.3792 -8.0037 8.0970 -24.7647 -2.2693 4.2298 7.9665 -3.0326 4.4896 5.3041 -1203.8293 -1165.8052 -134.0618 -0.4799 15.8148 -0.8131 52.9223 23.2561 47.2599 -388.6136 -263.4600 -148.1828 -1.5364 10.8284 2.8036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488918 0.000000 2.496599 3.658625 0.000000 3.658028 2.496783 1.420617 0.000000 1.495019 4.178379 1.524115 2.577254 0.000000 4.177050 1.495087 2.576946 1.524109 3.040124 0.000000 2.464494 3.586627 2.545482 2.899958 1.510070 2.531631 0.000000 3.585792 2.464578 2.899579 2.545571 2.531485 1.510084 1.357997 0.000000 3.003624 4.816186 1.419736 2.452420 2.530392 3.867746 3.851540 4.319216 0.000000 4.815249 3.003961 2.452445 1.419722 3.867961 2.530644 4.319586 3.851755 2.814830 0.000000 4.339260 5.097032 2.459594 2.839567 3.837425 4.362922 5.004966 5.193615 1.408316 2.444030 0.000000 5.095925 4.340191 2.839613 2.459589 4.362977 3.837596 5.193816 5.005043 2.444042 1.408331 1.417473 0.000000 2.023044 4.710636 2.164410 3.302332 1.106971 3.821266 2.150399 3.256910 2.802195 4.491861 4.139191 4.830563 0.000000 4.707619 2.023039 3.301496 2.164329 3.820280 1.107005 3.256489 2.150390 4.490980 2.802578 4.829889 4.139055 4.733376 0.000000 2.741999 4.464523 3.528203 3.996571 2.214874 3.527799 1.097158 2.138133 4.727914 5.416278 5.971456 6.258980 2.544515 4.169451 0.000000 4.463849 2.741279 3.996202 3.528157 3.527756 2.214696 2.138215 1.097177 5.415921 4.727992 6.258751 5.971450 4.169987 2.544642 2.480143 0.000000 2.773421 5.740481 2.170005 3.438032 2.699321 4.743625 4.186281 4.931581 1.095626 3.910332 2.179099 3.441523 2.700698 5.399088 4.877344 6.016640 0.000000 5.739388 2.773015 3.437957 2.169860 4.743790 2.699559 4.931914 4.186496 3.910316 1.095614 3.441582 2.179227 5.400035 2.701685 6.016923 4.877384 5.005794 0.000000 5.021171 6.158009 3.450709 3.935134 4.705043 5.458436 5.980234 6.259581 2.174990 3.438056 1.095574 2.184130 4.881444 5.901884 6.894930 7.333796 2.513094 4.350243 0.000000 6.156717 5.022208 3.935174 3.450732 5.458485 4.705344 6.259833 5.980419 3.438033 2.175052 2.184091 1.095567 5.902642 4.881527 7.334061 6.895038 4.350102 2.513378 2.518615 0.000000 0.992550 5.459069 2.688297 3.598166 2.030978 4.027101 2.674832 3.540775 3.266037 4.690732 4.440829 5.043851 2.857357 4.330088 3.034714 4.366874 3.227275 5.538971 5.158936 6.065547 0.000000 5.460495 0.992565 3.600596 2.690272 4.029390 2.031054 3.540833 2.673264 4.694287 3.269034 5.048243 4.445071 4.334283 2.857405 4.366280 3.031241 5.542495 3.229163 6.070339 5.163448 5.608856 0.000000 1.1884611 1.0083057 0.5754185 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4105 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.02D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.584553601836 -536.638502662387 -0.053949060550 -536.764899803843 -0.126397141456 -536.776668337638 -0.011768533795 -536.781723683965 -0.005055346327 -536.782171068056 -0.000447384091 -536.782186304235 -0.000015236179 -536.782280934019 -0.000094629784 -536.782281313585 -0.000000379566 -536.782281331404 -0.000000017819 -536.782281412458 -0.000000081053 -536.782281420250 -0.000000007792 -536.782281420440 -0.000000000191 -536.782281420464 -0.000000000023 -536.782281420469 -0.000000000005 -536.782281420 15 5.346963262764e+02 -2.605524906294e+03 8.576045852302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09528707e-01 2.27879542e-03 7.82311851e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000839645 -0.033017516 -0.005632209 0.001872872 0.033021414 0.005504591 0.007614871 -0.003078219 0.004819682 0.007250037 0.003017300 -0.005349989 0.001754246 0.009004306 0.012656692 0.000668398 -0.009100847 -0.012732237 -0.000149925 -0.020790814 0.011803624 -0.000599681 0.020739463 -0.011755995 -0.002268144 -0.008275514 0.003395460 -0.002362631 0.008327039 -0.003221163 -0.008264037 -0.007192977 0.001820566 -0.008244138 0.007352139 -0.001241284 0.000025606 0.005514313 -0.007117674 0.000440488 -0.005503318 0.007069568 0.004319953 -0.000049021 0.001717138 0.004191166 -0.000023499 -0.002033854 0.000646016 -0.002407188 0.001001423 0.000638174 0.002382123 -0.001029313 -0.003941650 -0.002207765 0.000730982 -0.003936625 0.002281002 -0.000439965 -0.000512571 0.003086649 -0.007756616 0.000017930 -0.003079071 0.007790573 0.033021414 0.008595578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.789522200728 -536.789542163931 -0.000019963203 -536.789541894093 0.000000269839 -536.789542366662 -0.000000472570 -536.789542383880 -0.000000017218 -536.789542386997 -0.000000003117 -536.789542387353 -0.000000000355 -536.789542387362 -0.000000000009 -536.789542387368 -0.000000000006 -536.789542387 9 5.341199774955e+02 -2.586643512275e+03 8.485163257562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.764330 -18.764316 -9.965205 -9.965186 -9.922168 -9.921890 -9.916979 -9.916463 -9.912607 -9.912313 -9.909825 -9.909801 -0.929337 -0.927434 -0.790959 -0.743625 -0.697263 -0.682168 -0.650137 -0.588531 -0.554055 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22.456509 22.536411 22.573746 22.598720 22.624856 22.685033 22.701287 22.720635 22.786408 41.485592 41.485830 29.118710 29.118708 15.958305 15.959317 15.954240 15.953375 15.954079 15.956480 15.955734 15.955864 15.953138 15.955709 2.480944 2.524658 1.554905 1.579489 1.672379 1.650856 1.678706 1.628301 1.468941 1.428939 1.611735 1.172703 1.243279 1.569416 1.246915 1.294315 1.578598 1.276721 1.482838 1.423071 1.357177 1.025759 1.506019 1.552074 2.071896 1.941542 1.369241 1.740808 1.368560 1.725007 2.040538 1.630180 1.391541 1.463073 1.532527 1.512233 1.597794 1.372464 1.400262 1.903011 1.449506 1.252500 1.537432 1.319241 1.262647 1.368656 1.590520 1.636255 1.743391 1.677451 1.234568 1.015426 1.397283 1.453939 1.351234 1.306782 1.936713 1.631061 1.272871 1.540355 1.668964 1.568887 1.502341 1.570838 2.207804 1.382207 2.133884 1.852707 1.699811 1.951023 1.767162 1.851175 1.761120 1.829422 2.133423 2.108397 2.014000 1.730698 2.112002 1.670851 1.924151 2.759010 2.699416 3.138847 2.161967 2.358234 2.664555 2.191099 2.588181 1.971090 2.584879 2.651445 2.621951 3.146054 3.248212 2.838823 3.074577 2.942735 2.892066 2.902693 3.001131 2.950425 2.977362 2.618300 2.661685 2.724179 2.502532 2.719253 2.839925 2.915349 2.910855 2.894948 2.860324 3.068944 4.881616 4.723742 57.411324 57.401665 57.409015 57.402778 57.413597 57.391694 57.394438 57.403413 57.387484 57.384640 105.850872 105.851250 5.341199774955D+02 PT639.500S 2017-10-12T20:11:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.426544 -0.426534 0.170190 0.170144 -0.202869 -0.202902 -0.270231 -0.270328 -0.345498 -0.345431 -0.242283 -0.242337 0.227187 0.227248 0.248155 0.248206 0.268933 0.268910 0.234882 0.234906 0.338094 0.338101 0.00000 -9.92189 -9.91698 -9.91646 -9.91261 -9.91231 -9.90983 -9.90980 -0.92934 -0.92743 -0.79096 -0.74363 -0.69726 -0.68217 -0.65014 -0.58853 -0.55405 -0.55149 -0.48771 -0.48065 -0.44772 -0.44326 -0.41408 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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 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 -18.76433 -18.76432 -9.96520 -9.96519 -9.92217 -9.92189 -9.91698 -9.91646 -9.91261 -9.91231 -9.90983 -9.90980 -0.92934 -0.92743 -0.79096 -0.74363 -0.69726 -0.68217 -0.65014 -0.58853 -0.55405 -0.55149 -0.48771 -0.48065 -0.44772 -0.44326 -0.41408 -0.41062 -0.40760 -0.38309 -0.37981 -0.37073 -0.35823 -0.32603 -0.32078 -0.30429 -0.28965 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6PY 6PZ 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.13242 0.85941 0.95182 0.91066 1.34974 1.07303 0.99464 0.56334 0.38818 0.21323 1.13242 0.85941 0.95182 0.91065 1.34945 1.07304 0.99487 0.56315 0.38834 0.21333 1.17438 0.81383 0.75189 0.44045 0.90697 0.90084 0.78244 -0.06590 -0.08166 0.18578 1.17438 0.81383 0.75192 0.44031 0.90712 0.90131 0.78179 -0.06292 -0.08204 0.18284 1.17441 0.81397 0.73936 0.63283 0.89890 0.78174 0.88532 0.02787 0.08254 0.18333 1.17441 0.81397 0.73935 0.63285 0.89856 0.78160 0.88576 0.02800 0.08277 0.18302 1.17445 0.81409 0.75503 0.51353 0.91208 0.91531 0.75953 0.11291 0.09128 0.21125 1.17445 0.81409 0.75501 0.51359 0.91205 0.91438 0.76051 0.11060 0.08907 0.21625 1.17438 0.81402 0.75364 0.54616 0.91476 0.93357 0.76536 -0.00075 0.20095 0.24024 1.17438 0.81402 0.75364 0.54629 0.91427 0.93348 0.76597 -0.00080 0.20133 0.23979 1.17442 0.81415 0.75507 0.53200 0.93560 0.90421 0.76475 0.11252 0.02010 0.22711 1.17442 0.81415 0.75506 0.53202 0.93560 0.90464 0.76433 0.11271 0.02305 0.22401 0.51297 0.25341 0.51295 0.25339 0.51266 0.24391 0.51265 0.24382 0.51412 0.22229 0.51411 0.22233 0.51578 0.25266 0.51579 0.25263 0.48791 0.17677 0.48791 0.17678 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 O O C C C C C C C C C C H H H H H H H H H H -0.436461 -0.436497 0.190985 0.191444 -0.220271 -0.220286 -0.259473 -0.260009 -0.342346 -0.342368 -0.239925 -0.239977 0.233626 0.233662 0.243439 0.243532 0.263593 0.263563 0.231554 0.231585 0.335321 0.335309 0.00000 -1.70550611e-01 1.93724733e-03 6.69396598e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4335 0.0049 0.0170 0.4339 -62.8752 -80.7683 -66.3689 -0.1597 -0.0864 0.5717 7.1290 -10.7642 3.6353 -0.1597 -0.0864 0.5717 -17.3034 -8.1490 7.9817 -25.5051 -2.2104 4.2378 8.8335 -3.0017 4.5513 5.7174 -1214.7118 -1223.1559 -138.9117 -0.9499 15.6923 -1.4083 44.7031 23.3485 46.7436 -399.5467 -267.4690 -152.7045 -4.0282 11.2006 2.9637 0 -536.7895424 3.321E-9 5.128E-5 5.3002056,-8.0029278,2.7027222,-0.118721,-0.0642106,0.4250725 C01 [X(C10H10O2)] -0.1705506 0.0019372 0.006694 @ 0.000021857 0.000071865 0.000053774 0.000018556 -0.000072710 -0.000055740 -0.000017758 0.000018109 0.000019817 -0.000017374 -0.000019931 -0.000017446 -0.000079071 -0.000191915 -0.000028133 -0.000068546 0.000192105 0.000031861 0.000074598 0.000148024 -0.000024412 0.000074190 -0.000150368 0.000016104 0.000040946 0.000012032 0.000011300 0.000041030 -0.000010411 -0.000012278 -0.000015335 0.000009293 -0.000007990 -0.000014037 -0.000005384 0.000011618 0.000002081 0.000018988 -0.000028348 0.000004079 -0.000019975 0.000027292 -0.000009960 -0.000030970 0.000017768 -0.000009465 0.000026514 -0.000020225 -0.000011408 -0.000002701 0.000002188 -0.000009511 0.000004502 -0.000000582 -0.000006238 0.000002294 0.000004681 -0.000005521 0.000001901 -0.000000247 -0.000009047 0.000013605 -0.000021433 -0.000004067 -0.000014868 0.000020431 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000187094 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24272.inp" -scrdir="/scratch/" chk=000187094-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 000187094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000269 0.000056 0.006349 0.001773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.768435e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.2176590930 140 328 140 43 43 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.488918 0.000000 2.496600 3.658624 0.000000 3.658028 2.496783 1.420617 0.000000 1.495020 4.178379 1.524115 2.577254 0.000000 4.177050 1.495086 2.576946 1.524109 3.040124 0.000000 2.464495 3.586626 2.545482 2.899959 1.510070 2.531630 0.000000 3.585792 2.464578 2.899579 2.545572 2.531485 1.510084 1.357996 0.000000 3.003625 4.816186 1.419737 2.452421 2.530392 3.867746 3.851540 4.319217 0.000000 4.815249 3.003961 2.452445 1.419721 3.867960 2.530645 4.319586 3.851755 2.814830 0.000000 4.339260 5.097031 2.459594 2.839566 3.837424 4.362922 5.004966 5.193615 1.408315 2.444029 0.000000 5.095925 4.340191 2.839613 2.459589 4.362977 3.837597 5.193816 5.005043 2.444042 1.408331 1.417472 0.000000 2.023044 4.710635 2.164409 3.302332 1.106970 3.821265 2.150399 3.256909 2.802194 4.491861 4.139190 4.830563 0.000000 4.707618 2.023040 3.301496 2.164328 3.820280 1.107005 3.256489 2.150390 4.490980 2.802577 4.829889 4.139055 4.733375 0.000000 2.742000 4.464522 3.528203 3.996571 2.214875 3.527799 1.097158 2.138132 4.727914 5.416278 5.971456 6.258980 2.544515 4.169451 0.000000 4.463849 2.741279 3.996201 3.528157 3.527756 2.214695 2.138215 1.097177 5.415922 4.727992 6.258750 5.971450 4.169987 2.544642 2.480143 0.000000 2.773421 5.740481 2.170005 3.438033 2.699321 4.743625 4.186282 4.931581 1.095626 3.910332 2.179098 3.441523 2.700698 5.399087 4.877345 6.016641 0.000000 5.739389 2.773015 3.437957 2.169860 4.743789 2.699560 4.931914 4.186496 3.910316 1.095614 3.441582 2.179228 5.400035 2.701685 6.016923 4.877384 5.005794 0.000000 5.021171 6.158009 3.450709 3.935134 4.705043 5.458436 5.980234 6.259581 2.174990 3.438056 1.095574 2.184130 4.881443 5.901884 6.894931 7.333796 2.513094 4.350243 0.000000 6.156717 5.022208 3.935174 3.450732 5.458485 4.705344 6.259833 5.980419 3.438033 2.175052 2.184092 1.095567 5.902642 4.881527 7.334061 6.895038 4.350102 2.513378 2.518616 0.000000 0.992550 5.459069 2.688297 3.598167 2.030979 4.027101 2.674833 3.540775 3.266038 4.690733 4.440829 5.043851 2.857357 4.330088 3.034715 4.366874 3.227276 5.538971 5.158936 6.065548 0.000000 5.460495 0.992565 3.600595 2.690271 4.029390 2.031054 3.540832 2.673265 4.694287 3.269033 5.048242 4.445071 4.334282 2.857405 4.366279 3.031241 5.542495 3.229163 6.070339 5.163448 5.608856 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1884612 1.0083056 0.5754185 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= 4278 NPrTT= 22018 LenC2= 4105 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.02D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.605893449023 -536.647652667909 -0.041759218886 -536.766845592123 -0.119192924215 -536.782589473809 -0.015743881686 -536.788856254376 -0.006266780567 -536.789453911548 -0.000597657172 -536.789471388167 -0.000017476620 -536.789472519957 -0.000001131789 -536.789545921926 -0.000073401970 -536.789546348310 -0.000000426383 -536.789546306474 0.000000041836 -536.789546372056 -0.000000065583 -536.789546373022 -0.000000000966 -536.789546373572 -0.000000000550 -536.789546373611 -0.000000000040 -536.789546373597 0.000000000014 -536.789546374 16 5.341199808907e+02 -2.586643458540e+03 8.485162721832e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.89D+02 9.90D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 6.59D+01 1.50D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.34D-01 8.05D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 8.23D-05 1.04D-03. 48 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.03D-08 1.89D-05. 4 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 4.44D-12 3.24D-07. 1 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.79D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.095 0.000 127.697 -0.016 -9.631 64.381 221.947 -0.023 279.595 -0.034 -33.216 108.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT812.400S 2017-10-12T20:15:29.000+02:00 -18.76432 -18.76432 -9.96520 -9.96519 -9.92217 -9.92189 -9.91698 -9.91646 -9.91261 -9.91232 -9.90982 -9.90980 -0.92933 -0.92743 -0.79096 -0.74362 -0.69726 -0.68217 -0.65014 -0.58853 -0.55406 -0.55149 -0.48771 -0.48065 -0.44772 -0.44326 -0.41408 -0.41063 -0.40760 -0.38310 -0.37981 -0.37073 -0.35824 -0.32603 -0.32078 -0.30429 -0.28965 -0.27633 -0.25213 -0.24395 -0.23329 -0.22101 -0.21527 -0.05910 -0.04895 -0.04125 0.05821 0.06297 0.07954 0.09864 0.10948 0.12456 0.13332 0.13343 0.13412 0.13930 0.14249 0.16639 0.17177 0.19117 0.19183 0.20904 0.23450 0.23724 0.24480 0.26186 0.27875 0.29003 0.31176 0.31325 0.31868 0.32527 0.32749 0.33610 0.34136 0.36559 0.36578 0.38028 0.38062 0.40112 0.40379 0.41630 0.42606 0.42950 0.43097 0.43960 0.46011 0.46355 0.49411 0.51950 0.52960 0.55146 0.56697 0.58066 0.61290 0.62474 0.64564 0.65569 0.66369 0.70835 0.71998 0.76242 0.77144 0.81074 0.82205 0.85968 0.86271 0.88918 0.91164 0.93938 0.95895 0.96726 0.99365 1.00400 1.04692 1.05338 1.10024 1.10991 1.14961 1.17952 1.23231 1.24024 1.28679 1.29554 1.45277 1.47547 1.63112 1.66302 22.28151 22.45651 22.53641 22.57375 22.59872 22.62486 22.68503 22.70129 22.72063 22.78640 41.48560 41.48583 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 O O C C C C C C C C C C H H H H H H H H H H -0.436441 -0.436497 0.191040 0.191432 -0.220385 -0.220276 -0.259484 -0.259962 -0.342303 -0.342374 -0.239951 -0.239942 0.233640 0.233651 0.243458 0.243513 0.263563 0.263576 0.231558 0.231565 0.335317 0.335299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.101124 -0.101197 0.191040 0.191432 0.013256 0.013375 -0.016026 -0.016449 -0.078740 -0.078798 -0.008392 -0.008377 0.00000 -1.70744845e-01 -2.73869846e-04 -5.40821859e-04 1.29095308e+02 -4.31623738e-04 1.27696811e+02 -1.57542847e-02 -9.63091458e+00 6.43805279e+01 -14.1448 -0.0010 -0.0008 -0.0007 3.6147 8.4442 44.3216 97.7011 159.3304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2824 97.6631 159.3291 191.0187 260.8613 285.9458 338.8076 377.4432 386.4542 429.4772 439.4536 460.0661 503.9696 531.4271 574.5631 643.1401 694.3311 736.1358 765.7449 771.5523 791.8800 857.5873 883.8115 901.1548 944.8089 964.0861 976.9908 993.4347 1002.6615 1038.6494 1042.5444 1114.9963 1168.7583 1176.3261 1191.7855 1199.5685 1203.6175 1204.6284 1253.7839 1327.0266 1335.1481 1351.4874 1354.5494 1376.9131 1385.9653 1442.5891 1482.9868 1586.3819 1614.7506 1670.7488 3006.3745 3006.7468 3118.0152 3127.2425 3137.8318 3147.4896 3149.7012 3164.5639 3541.2510 3541.6062 4.6074 4.2512 4.4224 3.7336 4.5818 3.5906 1.1628 1.3695 2.8241 4.6743 2.9666 5.5574 3.9319 5.5826 3.6339 4.6696 4.3695 2.6028 3.3067 1.3194 3.6036 2.2875 1.3849 5.3243 6.9089 1.3920 2.4156 1.3198 1.5904 2.4235 2.1587 1.7690 1.1688 1.0726 1.2642 1.4200 1.7429 1.3747 1.5524 1.6331 2.0860 1.1476 1.1508 1.6211 7.6357 2.5145 2.5495 7.1631 6.3175 7.4594 1.0830 1.0828 1.0846 1.0851 1.0893 1.0994 1.0950 1.1009 1.0663 1.0662 0.0053 0.0239 0.0661 0.0803 0.1837 0.1730 0.0786 0.1149 0.2485 0.5080 0.3375 0.6930 0.5884 0.9289 0.7068 1.1380 1.2411 0.8310 1.1424 0.4628 1.3314 0.9912 0.6374 2.5475 3.6337 0.7623 1.3585 0.7674 0.9420 1.5404 1.3824 1.2957 0.9407 0.8745 1.0579 1.2039 1.4877 1.1753 1.4378 1.6944 2.1909 1.2350 1.2440 1.8108 8.6418 3.0831 3.3035 10.6211 9.7052 12.2681 5.7671 5.7676 6.2127 6.2522 6.3191 6.4172 6.4002 6.4957 7.8782 7.8797 3.6517 0.2407 0.0702 0.8350 0.6729 3.6215 1.0132 271.9276 0.1957 14.0939 1.1870 0.7252 0.0005 11.7623 19.6533 0.6081 0.2495 7.2230 11.5683 101.0480 0.4687 149.5323 0.0066 18.6665 92.4407 0.7407 10.8916 0.0006 3.9813 0.0784 0.3636 2.0950 4.0743 0.0028 38.0407 2.0054 25.5530 6.3469 0.8534 0.6412 21.2538 61.9442 7.2605 13.2389 0.0001 10.3940 8.4058 0.2786 0.3559 0.2045 8.2902 24.4930 3.2243 0.3872 4.9029 36.0075 17.2866 23.8719 12.7817 1.1268 8 8 6 6 6 6 6 6 6 6 6 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