Gaussian 09 GINC-KIMIK2030 CBGUSER 000069519 EM64L-G09RevD.01 3-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 140.0951 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15597.inp" -scrdir="/scratch/" chk=000069519.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 000069519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 21 11 4 5 6 7 8 11 12 13 9 14 10 15 16 17 18 10 19 20 1.3592 0.981 1.2234 1.3949 1.4934 1.3949 1.395 1.4936 1.5153 1.0949 1.0978 1.3948 1.0869 1.3949 1.0868 1.0947 1.0948 1.096 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 7 3 3 3 11 11 12 3 3 9 4 4 10 4 4 4 16 16 17 6 6 10 7 7 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 5 6 6 7 8 8 11 12 13 12 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 2 5 5 111.8466 120.9626 119.994 119.0434 119.9942 120.9752 119.0306 113.4197 111.6004 109.1915 108.757 107.4375 106.0957 120.0125 120.825 119.1624 120.0018 120.9561 119.0421 111.1222 110.5651 111.5078 109.6708 106.6188 107.2031 119.9925 120.0142 119.9933 120.005 120.0082 119.9868 122.9833 111.7981 125.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 12 12 13 13 3 3 14 14 4 4 15 15 6 6 19 19 1 1 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 7 7 7 7 9 9 9 9 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 2 5 7 8 7 8 11 12 13 11 12 13 9 14 9 14 10 15 10 15 16 17 18 16 17 18 1 2 1 2 1 2 10 19 10 19 9 20 9 20 7 20 7 20 0.0058 179.9596 179.9961 -0.0445 -0.0019 179.9575 89.9887 -33.268 -150.2392 -90.0133 146.73 29.7588 0.0049 -179.8455 -179.9931 0.1564 0.0009 -179.9459 -179.9593 0.0939 -53.9783 68.0513 -172.7803 125.9815 -111.9889 7.1795 177.811 -2.2364 -57.3846 122.568 57.0442 -123.0033 -0.007 -179.9623 179.846 -0.1093 -0.0029 179.998 179.9449 -0.0543 0.0059 -179.9949 179.9612 -0.0396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3582 LenP2D= 12861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.11D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00169 0.00624 0.01612 0.01882 0.02138 0.02155 0.02156 0.02159 0.02161 0.02204 0.02238 0.02318 0.04473 0.05080 0.06367 0.07118 0.07331 0.10005 0.13961 0.14657 0.15865 0.15956 0.15986 0.16000 0.16012 0.16042 0.16326 0.20823 0.21701 0.22000 0.22419 0.24317 0.24892 0.24993 0.29110 0.31205 0.33129 0.33882 0.34018 0.34192 0.34219 0.34549 0.34728 0.35177 0.35240 0.35271 0.35658 0.37673 0.42246 0.43591 0.46297 0.46452 0.46901 0.50466 0.51178 0.88170 RFO step: Lambda=-7.14205288D-10. 1 2 0.00009128 0.00000001 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 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 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 2.65832 1.88222 2.35842 2.69729 2.87402 2.67677 2.67935 2.86982 2.88264 2.09590 2.08520 2.66870 2.07345 2.66963 2.07251 2.08871 2.09283 2.08461 2.66815 2.07015 2.07083 1.90274 2.12455 2.08734 2.07128 2.06739 2.12418 2.09159 1.99970 1.94141 1.94032 1.85013 1.87512 1.84848 2.11737 2.07931 2.08651 2.12333 2.07396 2.08589 1.93205 1.95666 1.93608 1.87485 1.88562 1.87560 2.08244 2.09752 2.10322 2.08848 2.09451 2.10019 2.12433 1.91990 2.23875 -0.01365 3.10785 3.13374 -0.01616 -0.00219 3.13110 1.35223 -0.74559 -2.80101 -1.79498 2.39039 0.33496 -0.00283 3.13876 -3.13893 0.00266 0.00569 -3.13894 -3.12776 0.01079 -1.14693 0.94623 3.04313 1.98625 -2.20377 -0.10687 2.77443 -0.38893 -1.36098 1.75884 0.60937 -2.55399 0.00444 -3.14011 -3.13715 0.00149 -0.00414 3.13941 3.14051 0.00088 -0.00097 3.13865 -3.13960 0.00002 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 0.00011 0.00012 0.00012 0.00013 0.00012 0.00013 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00010 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00007 -0.00004 -0.00002 -0.00006 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00022 0.00022 0.00024 0.00024 0.00023 0.00023 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 2.65830 1.88222 2.35845 2.69729 2.87401 2.67677 2.67935 2.86981 2.88262 2.09589 2.08521 2.66870 2.07345 2.66963 2.07251 2.08871 2.09283 2.08461 2.66815 2.07015 2.07083 1.90272 2.12454 2.08734 2.07129 2.06738 2.12419 2.09159 1.99971 1.94141 1.94031 1.85016 1.87511 1.84846 2.11738 2.07930 2.08651 2.12333 2.07396 2.08589 1.93206 1.95668 1.93609 1.87483 1.88561 1.87560 2.08244 2.09751 2.10323 2.08848 2.09451 2.10019 2.12432 1.91992 2.23874 -0.01364 3.10786 3.13373 -0.01615 -0.00220 3.13110 1.35220 -0.74566 -2.80106 -1.79500 2.39033 0.33492 -0.00283 3.13878 -3.13893 0.00268 0.00568 -3.13894 -3.12778 0.01079 -1.14689 0.94627 3.04317 1.98629 -2.20373 -0.10683 2.77465 -0.38871 -1.36074 1.75909 0.60960 -2.55376 0.00447 -3.14010 -3.13714 0.00148 -0.00410 3.13942 3.14054 0.00087 -0.00102 3.13864 -3.13963 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000488 0.000091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.404017e-10 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 21 11 4 5 6 7 8 11 12 13 9 14 10 15 16 17 18 10 19 20 1.4067 0.996 1.248 1.4273 1.5209 1.4165 1.4178 1.5186 1.5254 1.1091 1.1034 1.4122 1.0972 1.4127 1.0967 1.1053 1.1075 1.1031 1.4119 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 5 3 3 7 3 3 3 11 11 12 3 3 9 4 4 10 4 4 4 16 16 17 6 6 10 7 7 9 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 5 6 6 7 8 8 11 12 13 12 13 13 9 14 14 10 15 15 16 17 18 17 18 18 10 19 19 9 20 20 2 5 5 109.0188 121.7278 119.596 118.6755 118.4528 121.7064 119.8391 114.5746 111.2348 111.1719 106.0049 107.4367 105.91 121.3163 119.1355 119.5482 121.6576 118.8292 119.5129 110.6983 112.1086 110.9294 107.4209 108.0378 107.4639 119.315 120.1789 120.5058 119.6613 120.0067 120.3319 121.7151 110.0024 128.2707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 8 8 3 3 3 7 7 7 3 3 12 12 13 13 3 3 14 14 4 4 15 15 6 6 19 1 1 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 7 7 7 7 9 9 9 11 11 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 2 5 7 8 7 8 11 12 13 11 12 13 9 14 9 14 10 15 10 15 16 17 18 16 17 18 1 2 1 2 1 2 10 19 10 19 9 20 9 20 7 20 7 -0.7819 178.0668 179.5499 -0.9257 -0.1255 179.3989 77.4769 -42.7191 -160.4863 -102.8449 136.9591 19.1919 -0.1621 179.8376 -179.8473 0.1524 0.3261 -179.848 -179.2075 0.6185 -65.7143 54.2152 174.3587 113.8036 -126.2668 -6.1233 158.9633 -22.2842 -77.9782 100.7743 34.9145 -146.333 0.2542 -179.9148 -179.7455 0.0855 -0.2372 179.8752 179.938 0.0504 -0.0555 179.8317 -179.886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270389 0.000000 3.709157 2.839070 0.000000 4.557997 3.465089 1.394944 0.000000 2.381853 2.435332 1.493388 2.513880 0.000000 4.501598 3.475584 1.394945 2.416041 2.489728 0.000000 5.856482 4.469041 2.416057 1.394960 3.791687 2.789646 0.000000 4.519002 3.771230 2.514229 1.493607 2.931970 3.791981 2.489768 0.000000 5.812683 4.477238 2.416172 2.789970 3.775741 1.394834 2.416057 4.283436 0.000000 6.387750 4.898066 2.789818 2.416146 4.283067 2.415813 1.394940 3.775868 1.394811 0.000000 1.359233 1.223377 2.514981 3.358320 1.515281 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-0.33000 -0.11491 -0.24552 0.16094 0.03228 0.14781 -0.28135 0.05972 -0.14890 0.14431 -0.15219 0.08250 0.03451 0.31212 0.11581 -0.35309 0.06408 0.23677 -0.30303 -0.03271 0.03877 0.02531 -0.00142 -0.02723 -0.05028 -0.00924 -0.01656 0.00516 -0.00545 0.00229 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85945 0.95128 0.86714 1.01082 1.26728 1.20058 0.19924 0.50705 0.39941 1.13249 0.85919 0.97602 0.83816 1.30183 1.01093 1.08325 0.43995 0.35923 0.20445 1.17431 0.81391 0.75407 0.36458 0.88458 0.93209 0.80525 -0.10419 -0.14260 0.12640 1.17435 0.81388 0.75920 0.36182 0.91522 0.90931 0.78426 -0.08865 -0.11996 0.16591 1.17414 0.81409 0.72224 0.73201 0.88395 0.95449 0.89532 0.09697 0.24568 0.17107 1.17436 0.81401 0.75492 0.51989 0.91734 0.93214 0.78464 0.10799 0.14436 0.24601 1.17436 0.81401 0.75412 0.52274 0.91311 0.93508 0.78616 0.10948 0.17869 0.23980 1.17414 0.81426 0.72400 0.72544 0.93479 0.89417 0.92818 0.25100 0.17486 0.22704 1.17437 0.81413 0.75515 0.50757 0.91127 0.93701 0.78035 0.03526 0.11898 0.21268 1.17438 0.81412 0.75636 0.51196 0.92773 0.92034 0.77647 0.15854 -0.03222 0.22769 1.17461 0.81399 0.81061 0.20271 0.82993 0.72277 0.90317 0.08116 0.18955 0.10493 0.51123 0.22006 0.50990 0.22380 0.52147 0.24052 0.52134 0.23959 0.51334 0.24543 0.51356 0.25676 0.51499 0.24916 0.52096 0.24854 0.52098 0.24821 0.47765 0.14215 0.7640 -0.4986 1.3108 1.5971 -54.1591 -58.4735 -70.3441 0.4590 0.9964 1.5462 6.8331 2.5188 -9.3519 0.4590 0.9964 1.5462 31.6199 11.5240 5.2357 -5.4860 8.1423 -28.4004 -0.8953 -0.7001 0.1597 -0.3258 -1272.2171 -556.6282 -227.7430 17.3350 -81.5506 2.6614 6.0606 1.4303 -2.5334 -340.7947 -325.7186 -133.7426 -1.0171 1.9036 1.0991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319976 0.000000 3.746738 2.992548 0.000000 4.661528 3.360558 1.427347 0.000000 2.402878 2.498557 1.520864 2.575564 0.000000 4.510716 3.933380 1.416485 2.457807 2.527234 0.000000 5.959122 4.483351 2.444585 1.417849 3.857172 2.802474 0.000000 4.692544 3.331449 2.573337 1.518643 3.025366 3.863255 2.541516 0.000000 5.849629 4.933591 2.465811 2.855652 3.840795 1.412215 2.442020 4.373941 0.000000 6.467886 5.162612 2.839828 2.471551 4.359942 2.437294 1.412708 3.853038 1.411927 0.000000 1.406725 1.248023 2.563123 3.333481 1.525426 3.503200 4.607336 3.449088 4.740877 5.192896 0.000000 2.764800 3.044531 2.182891 2.800785 1.109102 3.356032 4.163550 2.790028 4.566719 4.887748 2.118958 0.000000 2.456858 3.270666 2.177800 3.466480 1.103439 2.634977 4.607076 4.079641 4.037780 4.845512 2.133836 1.765970 0.000000 4.321357 4.235197 2.173415 3.448223 2.706716 1.097222 3.899689 4.743721 2.174063 3.430881 3.610548 3.624852 2.369310 0.000000 6.762934 5.118960 3.436446 2.170883 4.741710 3.899196 1.096723 2.725759 3.433616 2.173712 5.387137 4.898426 5.576378 4.996410 0.000000 4.199235 2.562839 2.929786 2.171294 3.076627 4.244083 3.231907 1.105298 4.875933 4.465532 2.975510 2.960790 4.179883 5.024199 3.430977 0.000000 4.570092 3.735887 2.877985 2.190610 2.929116 4.224868 3.321576 1.107479 4.912924 4.547359 3.542459 2.302074 3.890583 4.977132 3.556395 1.783579 0.000000 5.765198 4.250457 3.480985 2.172565 4.110627 4.629385 2.628519 1.103130 4.863784 4.039819 4.513711 3.839635 5.145895 5.601877 2.347023 1.787085 1.782324 0.000000 6.577437 5.799555 3.455221 3.951107 4.706445 2.179412 3.439288 5.469414 1.095479 2.182645 5.577870 5.489143 4.713745 2.504027 4.343887 5.950482 5.989487 5.938596 0.000000 7.541913 6.146404 3.935621 3.458901 5.455771 3.434910 2.178304 4.719479 2.181085 1.095836 6.256680 5.963709 5.919829 4.341887 2.501010 5.345656 5.450940 4.709245 2.521427 0.000000 0.996030 2.390444 4.497454 5.288869 3.273508 5.261243 6.555055 5.199987 6.537995 7.100862 1.970826 3.624389 3.421098 5.095457 7.297063 4.524272 5.166602 6.218623 7.256861 8.148093 0.000000 2.0629920 0.7243579 0.6043886 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3574 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.67D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.504078254739 -498.491403940434 0.012674314305 -498.665375672506 -0.173971732071 -498.196782324320 0.468593348186 -498.728183811411 -0.531401487091 -498.768740256886 -0.040556445475 -498.769662103508 -0.000921846622 -498.769691075066 -0.000028971557 -498.769696948679 -0.000005873614 -498.769698340595 -0.000001391916 -498.769716041455 -0.000017700860 -498.769716169299 -0.000000127844 -498.769716157093 0.000000012207 -498.769716181484 -0.000000024391 -498.769716183141 -0.000000001657 -498.769716183299 -0.000000000158 -498.769716183315 -0.000000000017 -498.769716183315 0.000000000001 -498.769716183 18 4.970203145421e+02 -2.330883091983e+03 7.517409173670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00577089e-01 -1.96164868e-01 5.15721811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021695766 -0.001856499 0.023140118 -0.006050830 0.003929122 -0.041415503 0.008310561 0.006504476 0.004507825 -0.001905435 -0.015830816 -0.004385884 0.005636993 0.003643458 0.007579137 -0.002084636 0.007634173 0.000480947 -0.009159766 0.000279476 -0.002529695 0.000885919 -0.008007144 -0.002812452 -0.005403665 0.011771283 -0.000651742 -0.011791504 0.001087347 -0.003388547 -0.018025919 -0.004403930 0.019264733 0.004154164 -0.004827971 0.003020489 0.004067734 0.003092583 0.004195074 0.004781247 0.004468399 0.002169450 -0.001083005 -0.006379417 -0.001355068 0.007660569 -0.001726147 -0.000873374 0.005180957 -0.004228717 0.006405244 -0.003592074 -0.002997499 -0.001305338 -0.003114131 0.006024333 -0.000279067 -0.006514186 0.000629409 -0.002046389 0.006351240 0.001194080 -0.009719955 0.041415503 0.009025285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.778391360849 -498.778405575651 -0.000014214802 -498.778405500112 0.000000075539 -498.778405638513 -0.000000138401 -498.778405682384 -0.000000043870 -498.778405685146 -0.000000002762 -498.778405685323 -0.000000000178 -498.778405685325 -0.000000000002 -498.778405685335 -0.000000000010 -498.778405685 9 4.963082598885e+02 -2.311779795608e+03 7.426161428254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.814789 -18.772438 -10.044176 -9.926023 -9.916992 -9.914994 -9.904377 -9.903533 -9.902828 -9.900622 -9.888222 -1.020980 -0.941297 -0.782037 -0.720936 -0.695074 -0.656079 -0.615949 -0.567970 -0.536328 -0.514129 -0.451811 -0.447478 -0.435147 -0.415932 -0.401749 -0.396700 -0.370350 -0.364408 -0.360581 -0.343966 -0.341627 -0.336266 -0.310265 -0.296754 -0.295918 -0.280821 -0.239754 -0.220715 -0.213270 -0.056998 -0.037256 -0.031347 0.034604 0.083646 0.094077 0.097927 0.122003 0.130824 0.135162 0.143929 0.145381 0.146514 0.155739 0.171655 0.180144 0.189610 0.194761 0.218799 0.227546 0.245906 0.260574 0.273433 0.286133 0.294438 0.315426 0.327270 0.337236 0.347596 0.360086 0.369580 0.374354 0.377281 0.381346 0.386229 0.391389 0.415560 0.425892 0.431367 0.444918 0.462294 0.474184 0.492675 0.510766 0.533199 0.538597 0.560492 0.610947 0.619615 0.623930 0.641648 0.666639 0.685894 0.718495 0.730658 0.766213 0.797297 0.827112 0.865343 0.881896 0.904091 0.941899 0.952478 0.961269 0.980995 1.023078 1.040641 1.078126 1.115816 1.128393 1.162008 1.186706 1.215044 1.256512 1.299283 1.398795 1.470603 1.563943 1.678712 22.286498 22.411685 22.542258 22.578801 22.629702 22.644349 22.676715 22.690019 22.790344 41.443179 41.525734 29.116273 29.116977 15.958194 15.954806 15.955532 15.955681 15.954846 15.955875 15.956081 15.954951 15.955616 2.511932 2.859748 1.478532 1.514522 1.516955 1.651680 1.503588 1.761186 1.421837 1.579662 1.261958 1.456903 1.182953 2.084660 1.462802 1.454143 1.120187 1.256915 1.326588 1.682276 1.810759 1.312263 1.036930 1.430760 1.442869 2.387614 2.359095 1.228156 1.221827 2.211272 1.440055 1.460504 1.561022 1.224250 1.722465 1.210442 1.263441 1.244513 1.434686 1.374398 1.479192 1.198422 1.045295 1.119533 1.475708 1.395945 1.419483 1.330630 1.122671 1.127108 1.237073 1.234920 1.481061 1.348728 1.512004 1.669639 2.007026 2.223441 1.580708 1.480016 1.469104 1.591063 1.875286 2.240973 2.043360 1.698438 1.800806 1.724755 2.189744 1.898896 2.999400 1.951512 2.322043 1.750326 2.379465 2.154614 2.476410 2.168894 2.583060 2.579952 2.516247 2.270623 2.770283 2.528494 2.644782 2.621651 2.574568 3.040043 2.909250 2.984936 2.819853 3.004293 2.737102 2.807221 3.021085 2.932155 2.701687 2.763297 2.660863 2.590668 2.728117 2.761682 2.660880 2.671906 2.785861 2.912283 4.809992 5.213199 57.411983 57.399527 57.409800 57.405877 57.393709 57.402940 57.392722 57.389599 57.383542 105.854849 105.842503 4.963082598885D+02 PT1329.700S Sat Jun 3 11:29:12 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 O O C C C C C C C C C H H H H H H H H H H -0.394539 -0.205498 0.391588 0.324674 -0.689955 -0.395645 -0.427550 -0.847882 -0.246763 -0.235378 0.166583 0.268718 0.266302 0.238004 0.239071 0.241230 0.229688 0.235852 0.230490 0.230807 0.380203 0.00000 -9.91499 -9.90438 -9.90353 -9.90283 -9.90062 -9.88822 -1.02098 -0.94130 -0.78204 -0.72094 -0.69507 -0.65608 -0.61595 -0.56797 -0.53633 -0.51413 -0.45181 -0.44748 -0.43515 -0.41593 -0.40175 -0.39670 -0.37035 -0.36441 -0.36058 -0.34397 -0.34163 -0.33627 -0.31026 -0.29675 -0.29592 -0.28082 -0.23975 -0.22072 -0.21327 -0.05700 -0.03726 -0.03135 0.03460 0.08365 0.09408 0.09793 0.12200 0.13082 0.13516 0.14393 0.14538 0.14651 0.15574 0.17166 0.18014 0.18961 0.19476 0.21880 0.22755 0.24591 0.26057 0.27343 0.28613 0.29444 0.31543 0.32727 0.33724 0.34760 0.36009 0.36958 0.37435 0.37728 0.38135 0.38623 0.39139 0.41556 0.42589 0.43137 0.44492 0.46229 0.47418 0.49268 0.51077 0.53320 0.53860 0.56049 0.61095 0.61961 0.62393 0.64165 0.66664 0.68589 0.71849 0.73066 0.76621 0.79730 0.82711 0.86534 0.88190 0.90409 0.94190 0.95248 0.96127 0.98100 1.02308 1.04064 1.07813 1.11582 1.12839 1.16201 1.18671 1.21504 1.25651 1.29928 1.39879 1.47060 1.56394 1.67871 22.28650 22.41169 22.54226 22.57880 22.62970 22.64435 22.67672 22.69002 22.79034 41.44318 41.52573 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 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 -18.81479 -18.77244 -10.04418 -9.92602 -9.91699 -9.91499 -9.90438 -9.90353 -9.90283 -9.90062 -9.88822 -1.02098 -0.94130 -0.78204 -0.72094 -0.69507 -0.65608 -0.61595 -0.56797 -0.53633 -0.51413 -0.45181 -0.44748 -0.43515 -0.41593 -0.40175 -0.39670 -0.37035 -0.36441 -0.36058 -0.34397 -0.34163 -0.33627 -0.31026 -0.29675 -0.29592 -0.28082 -0.23975 -0.22072 -0.21327 -0.05700 -0.03726 -0.03135 0.03460 0.08365 0.09408 0.09793 0.12200 0.13082 0.13516 0.14393 0.14538 0.14651 0.15574 0.17166 0.18014 0.18961 0.19476 0.21880 0.22755 0.24591 0.26057 0.27343 0.28613 0.29444 0.31543 0.32727 0.33724 0.34760 0.36009 0.36958 0.37435 0.37728 0.38135 0.38623 0.39139 0.41556 0.42589 0.43137 0.44492 0.46229 0.47418 0.49268 0.51077 0.53320 0.53860 0.56049 0.61095 0.61961 0.62393 0.64165 0.66664 0.68589 0.71849 0.73066 0.76621 0.79730 0.82711 0.86534 0.88190 0.90409 0.94190 0.95248 0.96127 0.98100 1.02308 1.04064 1.07813 1.11582 1.12839 1.16201 1.18671 1.21504 1.25651 1.29928 1.39879 1.47060 1.56394 1.67871 22.28650 22.41169 22.54226 22.57880 22.62970 22.64435 22.67672 22.69002 22.79034 41.44318 41.52573 0.58055 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09461 0.08934 0.00341 0.01183 -0.00393 0.01219 0.00473 -0.01228 -0.00206 -0.00249 -0.00018 -0.00494 -0.00380 -0.03484 -0.00793 0.01230 -0.00973 0.01132 0.01293 -0.02122 -0.03315 0.00036 0.00623 0.00697 0.00128 -0.00014 0.00358 0.00399 0.00364 -0.00029 0.00699 -0.00080 0.05276 -0.00123 0.00424 0.00046 0.01041 0.00739 -0.01133 0.00396 -0.01734 -0.00926 -0.01039 -0.00283 0.01133 0.00426 -0.02118 -0.02362 0.00760 0.00793 0.00205 -0.00256 -0.00660 0.00092 -0.00671 -0.00443 -0.00699 -0.00549 0.00077 0.00033 -0.00119 0.00324 0.00563 -0.00825 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21 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 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 H 1S|2S|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 1.13239 0.85936 0.95532 0.89013 1.00446 1.25003 1.18585 0.22876 0.49996 0.41006 1.13254 0.85915 0.97810 0.85101 1.28967 1.02561 1.05938 0.44946 0.35587 0.22430 1.17438 0.81397 0.75178 0.40941 0.86785 0.91714 0.80017 -0.09411 -0.15647 0.13764 1.17442 0.81392 0.75786 0.41050 0.90109 0.89518 0.77275 -0.08737 -0.11685 0.16177 1.17419 0.81413 0.72176 0.73783 0.87321 0.95117 0.88405 0.09353 0.25008 0.15979 1.17440 0.81404 0.75414 0.53808 0.90858 0.91900 0.78226 0.11161 0.14834 0.25487 1.17440 0.81405 0.75395 0.53809 0.90223 0.92609 0.78139 0.09823 0.17071 0.24450 1.17418 0.81429 0.72149 0.74210 0.93208 0.87847 0.92553 0.25113 0.17035 0.22419 1.17441 0.81417 0.75468 0.52250 0.90143 0.92823 0.77769 0.04018 0.11233 0.21390 1.17442 0.81415 0.75598 0.52617 0.92117 0.90838 0.77341 0.15338 -0.02258 0.22760 1.17473 0.81396 0.81284 0.24180 0.81649 0.71598 0.87382 0.08175 0.17240 0.09940 0.50409 0.24032 0.50750 0.22625 0.51695 0.25227 0.51684 0.25320 0.50500 0.22461 0.50944 0.27736 0.51189 0.26124 0.51610 0.25635 0.51609 0.25722 0.47301 0.15051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.416317 -0.225096 0.378247 0.316729 -0.659734 -0.405318 -0.403663 -0.833818 -0.239522 -0.232078 0.196831 0.255589 0.266249 0.230772 0.229962 0.270388 0.213199 0.226867 0.227549 0.226684 0.376478 0.00000 1.87853202e-01 -5.43048067e-03 4.81411596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4775 -0.0138 1.2236 1.3136 -55.1779 -59.3251 -70.1787 0.2402 1.7906 -0.6666 6.3826 2.2355 -8.6182 0.2402 1.7906 -0.6666 26.4767 16.9110 1.8623 -7.9197 8.0242 -26.4352 -0.1317 4.6400 -0.2930 -7.1654 -1339.4270 -575.0636 -226.5199 21.3254 -72.9040 19.8080 -21.6758 -2.2625 -37.1031 -360.5065 -340.7721 -137.7804 -26.1203 0.0850 14.5729 0 -498.7784057 4.414E-9 6.441E-6 4.7453331,1.6620553,-6.4073884,0.1785692,1.3312327,-0.4956032 C01 [X(C9H10O2)] 0.1878532 -0.0054305 0.4814116 @ -0.000000493 -0.000008739 -0.000009220 -0.000005701 -0.000012767 -0.000019822 -0.000000814 0.000002980 -0.000000264 0.000006803 -0.000000976 0.000004442 0.000006458 -0.000010388 -0.000012854 0.000002181 0.000000086 0.000000556 -0.000004382 0.000004306 0.000002857 -0.000009509 0.000004760 0.000003518 0.000004066 0.000005055 -0.000000645 -0.000000687 0.000006605 0.000008202 0.000002657 0.000005272 0.000017348 0.000000094 0.000000638 -0.000001561 0.000007408 -0.000000349 -0.000003432 0.000007034 0.000001387 -0.000003338 -0.000005089 0.000005630 0.000007368 -0.000005629 -0.000004012 0.000001853 -0.000002359 -0.000001106 0.000001618 -0.000006819 0.000000525 0.000005184 0.000006595 0.000005829 0.000001749 -0.000000300 0.000006933 0.000006998 -0.000001514 -0.000011671 -0.000010557 140.0951 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000069519 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15194.inp" -scrdir="/scratch/" chk=000069519-Freq.chk nprocshared=8 mem=31GB #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 000069519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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| 0.000106 0.000041 0.158117 0.037657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.177382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.0770149620 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319976 0.000000 3.746738 2.992548 0.000000 4.661528 3.360557 1.427347 0.000000 2.402878 2.498557 1.520864 2.575563 0.000000 4.510716 3.933380 1.416484 2.457807 2.527233 0.000000 5.959122 4.483351 2.444585 1.417850 3.857172 2.802474 0.000000 4.692544 3.331449 2.573338 1.518644 3.025366 3.863255 2.541516 0.000000 5.849628 4.933591 2.465810 2.855651 3.840794 1.412214 2.442020 4.373941 0.000000 6.467886 5.162612 2.839827 2.471550 4.359941 2.437293 1.412707 3.853038 1.411926 0.000000 1.406725 1.248023 2.563123 3.333481 1.525427 3.503200 4.607337 3.449089 4.740877 5.192896 0.000000 2.764800 3.044530 2.182892 2.800786 1.109103 3.356032 4.163551 2.790029 4.566719 4.887748 2.118959 0.000000 2.456858 3.270665 2.177801 3.466480 1.103439 2.634977 4.607077 4.079641 4.037780 4.845512 2.133837 1.765971 0.000000 4.321357 4.235197 2.173414 3.448223 2.706716 1.097223 3.899690 4.743721 2.174063 3.430881 3.610549 3.624853 2.369310 0.000000 6.762934 5.118960 3.436446 2.170883 4.741709 3.899196 1.096723 2.725759 3.433616 2.173712 5.387137 4.898426 5.576378 4.996410 0.000000 4.199234 2.562839 2.929786 2.171294 3.076626 4.244082 3.231907 1.105298 4.875932 4.465531 2.975510 2.960789 4.179883 5.024199 3.430977 0.000000 4.570091 3.735887 2.877985 2.190610 2.929115 4.224867 3.321576 1.107479 4.912923 4.547359 3.542459 2.302074 3.890583 4.977132 3.556395 1.783578 0.000000 5.765198 4.250457 3.480985 2.172565 4.110626 4.629384 2.628519 1.103130 4.863784 4.039818 4.513711 3.839635 5.145895 5.601877 2.347022 1.787084 1.782324 0.000000 6.577437 5.799554 3.455221 3.951107 4.706445 2.179412 3.439288 5.469415 1.095479 2.182644 5.577870 5.489143 4.713745 2.504027 4.343887 5.950482 5.989487 5.938596 0.000000 7.541912 6.146404 3.935620 3.458900 5.455770 3.434909 2.178304 4.719480 2.181084 1.095836 6.256680 5.963709 5.919829 4.341886 2.501011 5.345656 5.450940 4.709245 2.521426 0.000000 0.996029 2.390444 4.497454 5.288869 3.273508 5.261242 6.555055 5.199987 6.537994 7.100861 1.970825 3.624388 3.421097 5.095457 7.297063 4.524271 5.166601 6.218623 7.256860 8.148092 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,11,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3CC3C3CC3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s6;s7s9;s1s2s5;s5;s5;s6;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0629920 0.7243579 0.6043886 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= 3741 NPrTT= 19176 LenC2= 3574 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.67D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.527600632381 -498.495386689795 0.032213942586 -498.667003750089 -0.171617060294 -498.642946956282 0.024056793806 -498.754966712919 -0.112019756637 -498.778067652415 -0.023100939495 -498.778236492807 -0.000168840392 -498.778384708413 -0.000148215606 -498.778391147274 -0.000006438861 -498.778385792901 0.000005354372 -498.778385759391 0.000000033511 -498.778385980309 -0.000000220919 -498.778386016119 -0.000000035810 -498.778386047347 -0.000000031228 -498.778386047977 -0.000000000629 -498.778386048030 -0.000000000053 -498.778386048027 0.000000000002 -498.778386048 17 4.963083489644e+02 -2.311779935135e+03 7.426161851600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 1.97D+02 6.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 4.70D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 1.63D-01 4.46D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 3.72D-05 7.92D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 9.02D-09 1.18D-05. 5 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 8.93D-13 1.20D-07. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 3.55D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.429 0.876 104.578 -11.984 2.669 64.081 214.084 -4.633 205.081 -37.677 14.881 117.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462S Sat Jun 3 11:30:19 2017 -18.81479 -18.77244 -10.04418 -9.92602 -9.91700 -9.91499 -9.90437 -9.90354 -9.90283 -9.90062 -9.88823 -1.02098 -0.94130 -0.78203 -0.72093 -0.69508 -0.65608 -0.61595 -0.56797 -0.53633 -0.51413 -0.45181 -0.44747 -0.43515 -0.41593 -0.40175 -0.39670 -0.37035 -0.36441 -0.36058 -0.34397 -0.34163 -0.33627 -0.31026 -0.29675 -0.29592 -0.28082 -0.23975 -0.22072 -0.21327 -0.05700 -0.03725 -0.03135 0.03461 0.08365 0.09408 0.09793 0.12200 0.13083 0.13517 0.14393 0.14538 0.14652 0.15574 0.17167 0.18015 0.18961 0.19476 0.21877 0.22751 0.24593 0.26058 0.27340 0.28614 0.29444 0.31543 0.32728 0.33724 0.34760 0.36010 0.36956 0.37438 0.37728 0.38134 0.38622 0.39139 0.41562 0.42591 0.43135 0.44491 0.46231 0.47418 0.49268 0.51075 0.53317 0.53860 0.56050 0.61095 0.61958 0.62392 0.64166 0.66662 0.68587 0.71850 0.73064 0.76621 0.79731 0.82713 0.86534 0.88190 0.90409 0.94190 0.95247 0.96128 0.98100 1.02309 1.04061 1.07813 1.11582 1.12839 1.16201 1.18668 1.21504 1.25652 1.29928 1.39881 1.47059 1.56395 1.67871 22.28650 22.41169 22.54226 22.57880 22.62970 22.64435 22.67671 22.69002 22.79034 41.44318 41.52573 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 O O C C C C C C C C C H H H H H H H H H H -0.416310 -0.225077 0.378036 0.316724 -0.659452 -0.405084 -0.403656 -0.833827 -0.239526 -0.232131 0.196734 0.255534 0.266193 0.230726 0.229941 0.270385 0.213213 0.226863 0.227549 0.226689 0.376476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.039834 -0.225077 0.378036 0.316724 -0.137725 -0.174358 -0.173716 -0.123365 -0.011976 -0.005443 0.196734 0.00000 1.93648537e-01 -8.16594606e-02 -4.72056932e-01 1.24429365e+02 8.76355182e-01 1.04577811e+02 -1.19840360e+01 2.66915560e+00 6.40805121e+01 -10.8390 -8.2646 0.0009 0.0009 0.0011 2.9703 10.8644 65.9602 93.5295 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 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