Gaussian 09 GINC-KIMIK2020 CBGUSER 000151022 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.0465609999999 0 1 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12397.inp" -scrdir="/scratch/" chk=000151022.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 000151022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 1 1 2 3 4 6 7 8 9 10 11 12 12 13 14 14 15 16 16 17 2 3 4 5 12 21 22 10 10 11 11 13 15 13 16 14 15 18 17 17 19 20 1.6176 1.6175 1.6183 1.5012 1.3633 0.9809 0.9809 1.2538 1.2537 1.2548 1.2547 1.4222 1.4201 1.3949 1.3949 1.3948 1.3949 1.0876 1.395 1.3948 1.0838 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 8 8 9 2 2 13 10 10 12 13 13 15 11 11 14 12 12 17 15 15 16 1 1 1 1 1 1 2 3 4 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 12 21 22 7 13 13 9 15 15 13 16 16 12 14 14 15 18 18 14 17 17 17 19 19 16 20 20 104.1594 102.7012 115.2928 102.9224 115.6784 114.4097 125.1511 118.9224 118.8905 122.2035 118.8928 118.9037 122.0412 118.9758 118.983 121.076 118.9244 119.9996 120.7277 119.261 120.0113 119.993 120.1656 119.8415 120.0135 119.991 119.9954 119.993 122.972 117.0342 120.0077 121.9762 118.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 6 6 7 7 8 8 9 9 2 2 16 16 2 2 13 13 10 10 12 12 13 13 18 18 11 11 14 14 12 12 19 19 1 1 1 1 1 1 1 1 1 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 4 4 4 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 12 12 21 21 21 22 22 22 13 16 12 14 12 14 14 17 14 17 10 14 10 14 17 19 17 19 15 18 15 18 11 17 11 17 16 20 16 20 15 20 15 20 67.8392 174.8938 -60.0035 -175.9214 77.1888 -48.3163 173.1995 -78.8025 47.5211 -179.9427 0.0134 179.9359 0.0036 -0.0816 179.9861 179.9681 -0.0031 -0.0466 179.9821 0.0287 179.9605 -179.927 0.0048 -179.9472 -0.2776 0.0094 179.679 179.9281 -0.0581 -0.0047 -179.9909 -179.9808 -0.0096 0.0054 179.9766 179.9951 0.0517 0.0238 -179.9196 -0.0238 179.9218 -179.7125 0.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 6786 NPrTT= 35351 LenC2= 5894 LenP2D= 19481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.22D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00167 0.00208 0.00267 0.01264 0.01424 0.01940 0.01957 0.02142 0.02154 0.02156 0.02158 0.02188 0.02221 0.02420 0.09257 0.09501 0.10131 0.11246 0.12465 0.13138 0.14723 0.15762 0.15996 0.16084 0.16296 0.20580 0.21640 0.22684 0.23585 0.24713 0.24980 0.25010 0.25054 0.25501 0.26034 0.30467 0.32179 0.34991 0.35096 0.35169 0.35789 0.38610 0.42210 0.42443 0.43586 0.44161 0.46003 0.46627 0.47037 0.47840 0.51096 0.51193 0.54588 0.56641 0.64370 0.79766 0.81510 0.81719 0.83500 RFO step: Lambda=-7.90662094D-09. 1 2 0.00027534 0.00000006 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.31643 3.24164 3.19531 2.98398 2.62257 1.87447 1.87988 2.44016 2.43294 2.43841 2.43563 2.80891 2.80548 2.69587 2.68148 2.65974 2.65333 2.06581 2.67008 2.65038 2.06954 2.06543 1.70506 1.64753 2.10938 1.88615 2.02271 2.03435 2.21503 2.00912 2.00298 2.16905 2.03777 2.07618 2.17534 2.05083 2.05701 2.06625 2.13526 2.08161 2.13682 2.04139 2.10493 2.07197 2.09875 2.11245 2.07477 2.08129 2.12713 2.10164 2.08318 2.09822 2.07896 2.08460 2.11962 1.35536 -3.02678 -0.85150 -2.77781 1.80882 -0.51134 -0.29373 1.44415 -2.52508 -2.76876 0.38537 2.75308 -0.37829 -0.40882 2.74299 3.12515 -0.01594 -0.01564 3.12645 0.00666 3.13766 3.13611 -0.01607 3.13453 0.01113 0.00558 -3.11782 -3.13416 0.01261 0.01746 -3.11896 3.13345 -0.00865 -0.01336 3.12772 3.13947 -0.00652 -0.00161 3.13559 0.00311 -3.13400 3.12635 -0.01076 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00007 0.00003 -0.00006 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00005 -0.00005 0.00009 -0.00004 0.00003 0.00014 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00014 0.00008 0.00006 -0.00006 -0.00003 -0.00001 0.00003 -0.00006 -0.00002 -0.00009 -0.00015 -0.00043 -0.00042 -0.00047 -0.00046 -0.00003 -0.00002 -0.00005 -0.00005 -0.00007 -0.00008 -0.00001 -0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00010 -0.00007 -0.00010 0.00021 0.00021 0.00019 -0.00014 -0.00011 -0.00009 0.00034 0.00041 -0.00006 -0.00006 -0.00008 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00010 -0.00009 0.00002 -0.00008 -0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00002 0.00008 -0.00004 -0.00004 0.00015 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00006 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00015 0.00018 0.00018 -0.00011 -0.00017 -0.00011 0.00025 0.00026 -0.00049 -0.00048 -0.00055 -0.00054 -0.00006 -0.00005 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00006 0.00003 0.00000 0.00004 0.00001 0.00004 0.00003 0.00005 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00004 3.31653 3.24155 3.19534 2.98390 2.62255 1.87445 1.87987 2.44020 2.43294 2.43843 2.43565 2.80886 2.80546 2.69590 2.68147 2.65972 2.65336 2.06581 2.67007 2.65039 2.06954 2.06542 1.70500 1.64752 2.10940 1.88613 2.02279 2.03431 2.21499 2.00927 2.00299 2.16902 2.03780 2.07617 2.17531 2.05085 2.05702 2.06625 2.13529 2.08158 2.13675 2.04144 2.10494 2.07197 2.09875 2.11245 2.07477 2.08130 2.12712 2.10165 2.08320 2.09819 2.07897 2.08460 2.11961 1.35539 -3.02677 -0.85154 -2.77765 1.80900 -0.51115 -0.29383 1.44398 -2.52519 -2.76852 0.38563 2.75259 -0.37877 -0.40937 2.74245 3.12509 -0.01599 -0.01573 3.12637 0.00661 3.13761 3.13605 -0.01614 3.13456 0.01113 0.00562 -3.11781 -3.13412 0.01264 0.01751 -3.11892 3.13345 -0.00867 -0.01335 3.12772 3.13945 -0.00655 -0.00162 3.13556 0.00310 -3.13399 3.12638 -0.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.001244 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.945041e-09 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 1 1 1 1 2 3 4 6 7 8 9 10 11 12 12 13 14 14 15 16 16 17 2 3 4 5 12 21 22 10 10 11 11 13 15 13 16 14 15 18 17 17 19 20 1.755 1.7154 1.6909 1.5791 1.3878 0.9919 0.9948 1.2913 1.2875 1.2904 1.2889 1.4864 1.4846 1.4266 1.419 1.4075 1.4041 1.0932 1.4129 1.4025 1.0952 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 7 8 8 9 2 2 13 10 10 12 13 13 15 11 11 14 12 12 17 15 15 16 1 1 1 1 1 1 2 3 4 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 12 21 22 7 13 13 9 15 15 13 16 16 12 14 14 15 18 18 14 17 17 17 19 19 16 20 20 97.6927 94.3963 120.8585 108.0686 115.8928 116.5596 126.912 115.1138 114.7625 124.2771 116.7555 118.9562 124.638 117.5041 117.8579 118.3874 122.3414 119.2674 122.4307 116.9633 120.6034 118.7152 120.2494 121.0348 118.8754 119.2489 121.8757 120.4152 119.3574 120.2191 119.1159 119.4386 121.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 6 6 7 7 8 8 9 9 2 2 16 16 2 2 13 13 10 10 12 12 13 13 18 18 11 11 14 14 12 12 19 1 1 1 1 1 1 1 1 1 2 2 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 4 4 4 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 12 12 12 21 21 21 22 22 22 13 16 12 14 12 14 14 17 14 17 10 14 10 14 17 19 17 19 15 18 15 18 11 17 11 17 16 20 16 20 15 20 15 77.6563 -173.4217 -48.7872 -159.1566 103.6378 -29.2974 -16.8294 82.7435 -144.6766 -158.6385 22.0799 157.7397 -21.6746 -23.4238 157.1619 179.0578 -0.9135 -0.8963 179.1325 0.3814 179.7749 179.6856 -0.9209 179.5952 0.6376 0.3197 -178.6378 -179.574 0.7227 1.0003 -178.703 179.5337 -0.4958 -0.7654 179.2051 179.8781 -0.3738 -0.0922 179.6559 0.1781 -179.5648 179.1266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.0465609999999 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617624 0.000000 1.617485 2.552069 0.000000 1.618257 2.527165 2.530953 0.000000 1.501166 2.635371 2.640843 2.622993 0.000000 5.692823 4.078434 6.314099 6.173576 6.509946 0.000000 3.939733 2.468648 4.754304 4.090683 4.930013 2.195288 0.000000 7.092044 6.272974 7.032316 8.595757 7.083297 6.206758 7.025365 0.000000 7.503213 6.282330 7.638599 8.792920 7.757317 4.806215 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259.0465609999999 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.754977 0.000000 1.715400 2.613142 0.000000 1.690887 2.528634 2.756981 0.000000 1.579056 2.901065 2.793160 2.782120 0.000000 5.758179 4.120315 5.756785 6.087440 6.971286 0.000000 4.185293 2.633473 4.635913 4.095273 5.476591 2.279808 0.000000 7.395250 6.387690 7.550043 8.795912 7.368523 6.287474 7.145248 0.000000 7.769571 6.376691 7.853963 8.905290 8.168556 4.833456 6.251455 2.284032 0.000000 4.570218 2.883735 4.797923 4.907121 5.757344 1.291276 1.287457 6.090907 5.050510 0.000000 6.909794 5.680101 7.053136 8.178488 7.137633 5.049648 6.071053 1.290351 1.288880 4.953599 0.000000 2.816291 1.387806 3.355047 3.895955 3.554697 3.657009 2.914428 5.020141 5.027119 2.553221 4.293020 0.000000 4.069299 2.417379 4.370127 4.878085 4.965361 2.367475 2.391641 4.792998 4.173234 1.486409 3.774597 1.426593 0.000000 5.252655 3.711166 5.445968 6.223631 5.933891 2.745305 3.605337 3.639391 2.766433 2.467299 2.487713 2.461818 1.407471 0.000000 5.460004 4.195571 5.680819 6.696085 5.791033 4.138425 4.782424 2.374526 2.377706 3.758992 1.484596 2.808425 2.418965 1.404084 0.000000 3.245680 2.458960 3.772452 4.665106 3.368011 4.802549 4.315158 4.174279 4.804426 3.837140 3.782877 1.418980 2.455195 2.837037 2.427335 0.000000 4.636113 3.730843 4.976714 6.050934 4.668556 5.002151 5.086294 2.772339 3.652477 4.312201 2.500058 2.448598 2.826688 2.462351 1.412946 1.402518 0.000000 6.201807 4.589364 6.313196 7.042560 6.979646 2.419623 3.894195 3.988347 2.447207 2.659541 2.709117 3.453143 2.173988 1.093181 2.179260 3.930152 3.453919 0.000000 2.868057 2.707129 3.550044 4.409595 2.530935 5.773734 5.002242 4.837837 5.777934 4.724472 4.668276 2.176369 3.446021 3.932091 3.425112 1.095153 2.170841 5.025239 0.000000 5.287581 4.634978 5.615451 6.794753 5.027609 6.061326 6.163950 2.428598 3.976195 5.404248 2.697479 3.448314 3.919270 3.441256 2.170033 2.181981 1.092976 4.341958 2.523960 0.000000 2.317511 3.517703 0.991927 3.339403 2.930060 6.690511 5.627754 7.998161 8.498819 5.762430 7.628466 4.176744 5.251785 6.234914 6.319844 4.347118 5.492416 7.128003 3.941137 5.982619 0.000000 2.292989 2.424647 3.173464 0.994788 3.578999 5.415272 3.319847 8.807377 8.663464 4.281587 8.063018 3.795795 4.521934 5.917954 6.583411 4.815696 6.139118 6.626719 4.779569 6.993598 3.922505 0.000000 0.6780857 0.2462202 0.1911298 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= 181 181 181 181 181 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 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 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 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 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 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 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 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= 6786 NPrTT= 35351 LenC2= 5855 LenP2D= 19223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1282.02174940824 -1281.38194729647 0.639802111770 -1282.29601941921 -0.914072122740 -1282.52997556188 -0.233956142670 -1282.62213340648 -0.092157844601 -1282.63049384710 -0.008360440623 -1282.78359566186 -0.153101814758 -1282.78465353642 -0.001057874558 -1282.78637771742 -0.001724180999 -1282.78731136090 -0.000933643480 -1282.78734667397 -0.000035313065 -1282.78735404631 -0.000007372347 -1282.78728284789 0.000071198418 -1282.78728246587 0.000000382024 -1282.78728275353 -0.000000287665 -1282.78728302889 -0.000000275356 -1282.78728312724 -0.000000098347 -1282.78728313790 -0.000000010658 -1282.78728313816 -0.000000000269 -1282.78728313816 0.000000000002 -1282.78728313823 -0.000000000064 -1282.78728313820 0.000000000024 -1282.78728314 22 1.279714364647e+03 -5.803720503680e+03 1.849970494314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24660160e+00 2.04533712e+00 8.22102194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 0.025456430 -0.002071721 0.002005238 -0.010819801 -0.043290303 0.010454371 -0.014297034 0.020674569 0.051442218 0.031721626 -0.037566749 0.004942066 -0.003353644 0.057144432 -0.067868794 -0.043334769 -0.032066754 0.000837387 0.046002482 -0.007952868 -0.000648130 -0.006525153 0.050440167 -0.000036726 -0.025767882 -0.043503487 0.000529847 0.004336450 -0.006627331 -0.000149532 -0.007626387 -0.000746190 -0.000008867 0.007199928 0.015986719 -0.000027158 -0.011384802 0.014995726 -0.000354443 -0.010564612 -0.006672361 0.000004900 0.028099507 -0.007961125 -0.000430533 -0.018686081 0.011523795 0.001126833 0.009351521 0.015278010 -0.000117431 -0.001332059 -0.004251482 0.000077097 0.006011400 0.001807102 -0.001114116 -0.006414400 0.002046226 -0.000044028 -0.000638732 0.003704063 0.003214575 0.002566012 -0.000890441 -0.003834773 0.067868794 0.021084033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.84000564467 -1282.84005620051 -0.000050555836 -1282.84005573624 0.000000464269 -1282.84005525518 0.000000481061 -1282.84005660965 -0.000001354476 -1282.84005688906 -0.000000279408 -1282.84005689210 -0.000000003037 -1282.84005689253 -0.000000000427 -1282.84005689264 -0.000000000117 -1282.84005689269 -0.000000000046 -1282.84005689270 -0.000000000015 -1282.84005689 11 1.277942035829e+03 -5.717320279251e+03 1.807984253516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74227 1.22731 0.95380 1.02784 1.05898 0.18952 1.82757 1.83132 1.82914 0.16615 0.16446 0.16572 0.52885 0.58037 0.54829 0.33590 0.17115 0.25818 1.13234 0.85937 0.93609 0.93967 0.99086 1.17522 1.26615 0.28219 0.44807 0.50588 1.13238 0.85946 0.94224 0.94854 1.26974 1.16000 1.00340 0.54425 0.42582 0.35508 1.13235 0.85948 0.94070 0.95259 1.13021 1.02306 1.29022 0.47885 0.30248 0.54088 1.13277 0.85896 0.97423 1.00595 1.17396 0.96706 1.15902 0.48036 0.34781 0.45870 1.13278 0.85880 0.99383 0.93252 1.13505 1.13477 1.01029 0.33364 0.32287 0.32962 1.13278 0.85879 0.99471 0.92656 0.90400 1.34303 1.03279 0.21363 0.42674 0.34449 1.13277 0.85880 0.99311 0.92969 1.31280 0.93241 1.03755 0.41537 0.21406 0.36679 1.13278 0.85880 0.99364 0.93040 1.22488 1.02427 1.03292 0.36684 0.26107 0.36223 1.15966 0.83049 0.89366 0.64639 0.95721 0.98876 0.96388 0.11224 0.17717 0.25128 1.15966 0.83047 0.89477 0.64309 1.00096 0.94538 0.96460 0.17724 0.05310 0.30841 1.17446 0.81393 0.77994 0.29583 0.75860 0.96043 0.80296 -0.05958 0.00552 0.16393 1.17433 0.81393 0.75988 0.39243 0.92264 0.79431 0.86970 -0.15810 -0.07580 0.21840 1.17436 0.81396 0.75734 0.60225 0.92684 0.96202 0.73051 0.17066 0.15203 0.18279 1.17436 0.81399 0.76634 0.36619 0.78130 0.94860 0.85434 -0.07802 -0.28479 0.21946 1.17432 0.81409 0.75060 0.56176 0.93387 0.91935 0.78515 0.03963 0.05742 0.23935 1.17441 0.81400 0.75925 0.57927 0.92408 0.95733 0.72382 0.11447 0.12805 0.19460 0.49536 0.16594 0.50405 0.19956 0.50340 0.19645 0.46304 0.12499 0.45570 0.10991 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 P O O O O O O O O N N C C C C C C H H H H H 1.393190 -0.535837 -0.640915 -0.650831 -0.558833 -0.184169 -0.177518 -0.193344 -0.187825 0.019274 0.022309 0.303985 0.288277 -0.472758 0.438231 -0.275540 -0.369282 0.338698 0.296387 0.300148 0.411968 0.434386 0.00000 1.27250761e+00 9.61043220e-01 5.42762778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2344 2.4427 1.3796 4.2815 -123.3398 -114.3111 -101.0574 1.1060 10.4088 9.4975 -10.4370 -1.4083 11.8453 1.1060 10.4088 9.4975 7.1150 -25.8038 -0.3166 -33.5959 -53.4088 34.6827 -27.2934 -8.7850 10.4591 29.5122 -5216.6841 -1806.6293 -243.6982 -146.8831 123.0921 -173.6218 97.9037 -5.5320 62.8000 -1085.0988 -741.9555 -289.0889 142.0230 74.1437 -12.8840 0 -1282.8400569 2.847E-9 1.423E-5 -7.7596582,-1.0470548,8.8067129,0.8223012,7.738712,7.0611814 C01 [X(C6H5N2O8P1)] 1.2725076 0.9610432 0.5427628 @ 0.000009745 0.000063613 0.000012461 -0.000019014 -0.000015095 -0.000002221 0.000005134 0.000012208 -0.000018711 -0.000000798 0.000001011 0.000000367 -0.000001914 -0.000035863 0.000015538 -0.000006221 -0.000025935 0.000008728 0.000003489 -0.000003301 -0.000001272 -0.000011614 0.000007923 -0.000004090 -0.000009887 -0.000016178 -0.000003174 0.000018271 0.000036821 -0.000007805 0.000026797 -0.000012819 0.000001892 0.000015509 0.000018444 0.000000127 -0.000016253 -0.000022347 0.000000147 0.000010316 -0.000007525 0.000000289 -0.000012232 0.000010440 -0.000003892 0.000008105 -0.000009456 -0.000003098 -0.000009643 -0.000004995 0.000000864 0.000003403 -0.000002280 -0.000002286 -0.000005442 0.000002676 0.000000925 -0.000002689 -0.000002662 -0.000001828 -0.000009391 -0.000004264 0.000004942 0.000004330 0.000009585 0.000002096 259.0465609999999 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000151022 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H5N2O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.0465609999999 0 1 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13994.inp" -scrdir="/scratch/" chk=000151022-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 000151022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 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| 0.000203 0.000049 0.079946 0.024540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.644780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.5539756885 188 440 188 67 67 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 0 259.0465609999999 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.754977 0.000000 1.715400 2.613142 0.000000 1.690888 2.528634 2.756980 0.000000 1.579055 2.901065 2.793159 2.782120 0.000000 5.758178 4.120315 5.756784 6.087439 6.971285 0.000000 4.185293 2.633473 4.635913 4.095273 5.476590 2.279808 0.000000 7.395250 6.387691 7.550044 8.795913 7.368524 6.287474 7.145248 0.000000 7.769571 6.376691 7.853963 8.905290 8.168556 4.833456 6.251455 2.284031 0.000000 4.570219 2.883736 4.797924 4.907122 5.757344 1.291275 1.287458 6.090907 5.050510 0.000000 6.909793 5.680101 7.053136 8.178487 7.137632 5.049647 6.071053 1.290352 1.288879 4.953598 0.000000 2.816292 1.387807 3.355047 3.895955 3.554697 3.657008 2.914428 5.020141 5.027118 2.553221 4.293019 0.000000 4.069299 2.417379 4.370127 4.878085 4.965361 2.367475 2.391641 4.792998 4.173234 1.486409 3.774597 1.426593 0.000000 5.252654 3.711165 5.445968 6.223630 5.933891 2.745305 3.605337 3.639391 2.766433 2.467299 2.487712 2.461817 1.407471 0.000000 5.460004 4.195571 5.680819 6.696084 5.791033 4.138425 4.782424 2.374527 2.377706 3.758993 1.484596 2.808425 2.418965 1.404084 0.000000 3.245679 2.458959 3.772452 4.665106 3.368011 4.802548 4.315157 4.174279 4.804426 3.837140 3.782877 1.418979 2.455194 2.837037 2.427335 0.000000 4.636114 3.730844 4.976715 6.050935 4.668557 5.002152 5.086294 2.772339 3.652476 4.312202 2.500057 2.448599 2.826689 2.462350 1.412945 1.402519 0.000000 6.201807 4.589365 6.313196 7.042560 6.979646 2.419623 3.894195 3.988348 2.447207 2.659541 2.709117 3.453142 2.173989 1.093182 2.179261 3.930153 3.453919 0.000000 2.868056 2.707129 3.550043 4.409595 2.530935 5.773734 5.002242 4.837838 5.777935 4.724473 4.668277 2.176369 3.446021 3.932091 3.425112 1.095154 2.170842 5.025240 0.000000 5.287582 4.634978 5.615451 6.794754 5.027609 6.061326 6.163950 2.428599 3.976194 5.404249 2.697478 3.448315 3.919270 3.441256 2.170033 2.181982 1.092976 4.341959 2.523961 0.000000 2.317510 3.517703 0.991927 3.339403 2.930059 6.690510 5.627754 7.998161 8.498819 5.762431 7.628465 4.176744 5.251785 6.234913 6.319844 4.347118 5.492416 7.128003 3.941137 5.982619 0.000000 2.292990 2.424647 3.173463 0.994788 3.578999 5.415271 3.319847 8.807378 8.663464 4.281588 8.063018 3.795796 4.521934 5.917954 6.583411 4.815697 6.139119 6.626719 4.779569 6.993599 3.922506 0.000000 C6H5N2O8P 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 0 259.0465609999999 AuxInfo=1/0/N:17,16,14,15,13,12,11,10,8,9,6,7,3,4,5,2,1/E:(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1,15.1,17.4/rA:22P4OOOO1O1O1O1O1NNC3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;;;;;s6s7;s8s9;s2;s10s12;s13;s11s14;s12;s15s16;s14;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6780857 0.2462202 0.1911298 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= 6786 NPrTT= 35351 LenC2= 5855 LenP2D= 19223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1282.03101205391 -1282.12934161683 -0.098329562928 -1274.50973537560 7.619606241237 -1282.15626460282 -7.646529227223 -1282.48147452153 -0.325209918711 -1282.56264036457 -0.081165843035 -1282.58791065334 -0.025270288777 -1282.81636891792 -0.228458264581 -1282.83296845410 -0.016599536177 -1282.83615097264 -0.003182518542 -1282.83897258554 -0.002821612902 -1282.84004563258 -0.001073047034 -1282.84012289528 -0.000077262699 -1282.84016133352 -0.000038438246 -1282.84018305369 -0.000021720162 -1282.84018955468 -0.000006500996 -1282.84004652046 0.000143034225 -1282.84004449253 0.000002027926 -1282.84004701697 -0.000002524444 -1282.84004695427 0.000000062706 -1282.84004700344 -0.000000049172 -1282.84004704625 -0.000000042813 -1282.84004704741 -0.000000001154 -1282.84004704743 -0.000000000025 -1282.84004704751 -0.000000000074 -1282.84004704755 -0.000000000040 -1282.84004705 26 1.277942050215e+03 -5.717320271162e+03 1.807984198211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206665. 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= 17766 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= 1.17D-14 1.45D-09 XBig12= 5.91D+02 1.16D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.17D-14 1.45D-09 XBig12= 7.12D+02 7.26D+00. 66 vectors produced by pass 2 Test12= 1.17D-14 1.45D-09 XBig12= 1.44D+00 1.43D-01. 66 vectors produced by pass 3 Test12= 1.17D-14 1.45D-09 XBig12= 2.90D-03 7.49D-03. 64 vectors produced by pass 4 Test12= 1.17D-14 1.45D-09 XBig12= 8.90D-07 1.30D-04. 24 vectors produced by pass 5 Test12= 1.17D-14 1.45D-09 XBig12= 1.51D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.45D-09 XBig12= 5.01D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.297 -5.258 156.784 10.212 4.923 68.899 416.591 5.388 409.492 59.863 33.020 133.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1131.800S Sat Sep 2 19:31:47 2017 -76.58432 -18.86841 -18.84956 -18.84419 -18.82738 -18.82566 -18.82435 -18.82430 -18.80828 -14.24061 -14.23607 -10.05519 -10.02006 -10.01084 -9.98276 -9.98062 -9.97448 -6.55235 -4.76917 -4.76844 -4.76805 -1.13768 -1.13470 -1.05847 -1.01111 -0.99221 -0.98107 -0.97991 -0.94223 -0.86470 -0.79471 -0.76835 -0.69726 -0.68897 -0.64583 -0.61495 -0.56934 -0.55868 -0.55176 -0.51939 -0.51311 -0.49771 -0.49521 -0.49043 -0.46700 -0.46037 -0.45398 -0.44688 -0.43481 -0.43012 -0.40365 -0.39366 -0.38076 -0.36949 -0.36176 -0.34806 -0.33080 -0.30713 -0.30450 -0.29568 -0.29202 -0.29021 -0.28172 -0.27909 -0.27795 -0.26213 -0.25957 -0.16472 -0.16203 -0.11810 -0.09564 -0.07512 -0.05686 -0.01928 0.00213 0.02186 0.04051 0.04358 0.04691 0.05650 0.08964 0.09791 0.11651 0.12734 0.12947 0.13610 0.17307 0.18071 0.19054 0.20251 0.21468 0.22624 0.25745 0.27044 0.27387 0.28323 0.28700 0.31193 0.32155 0.32351 0.33400 0.33748 0.34146 0.34831 0.35606 0.36408 0.39808 0.40963 0.41289 0.43290 0.44303 0.45968 0.46470 0.48724 0.50512 0.51546 0.52525 0.53293 0.54805 0.56071 0.56613 0.56934 0.57344 0.59606 0.60198 0.61891 0.62763 0.63510 0.64386 0.65422 0.66561 0.67174 0.68226 0.70712 0.71606 0.72750 0.73669 0.75590 0.78263 0.78864 0.80146 0.81768 0.83895 0.87152 0.87785 0.88840 0.91322 0.93629 0.97489 0.98986 0.99845 1.04999 1.07494 1.09911 1.20353 1.26201 1.30071 1.32699 1.35194 1.39221 1.47049 1.51157 1.53347 1.56296 1.68903 1.72715 1.73995 4.53882 4.58093 4.63804 6.08289 22.17748 22.48196 22.52146 22.58426 22.63689 22.70809 31.29800 31.32847 41.33861 41.40625 41.41452 41.42807 41.43072 41.49798 41.52161 41.53883 166.41937 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 P O O O O O O O O N N C C C C C C H H H H H 1.393257 -0.535905 -0.640947 -0.650836 -0.558855 -0.184183 -0.177508 -0.193330 -0.187825 0.019327 0.022325 0.304360 0.288207 -0.472622 0.438167 -0.275815 -0.369396 0.338667 0.296370 0.300184 0.411974 0.434384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O O O O N N C C C C C C 1.393257 -0.535905 -0.228974 -0.216452 -0.558855 -0.184183 -0.177508 -0.193330 -0.187825 0.019327 0.022325 0.304360 0.288207 -0.133955 0.438167 0.020555 -0.069212 0.00000 -1.36174315e+00 -8.22534095e-01 5.53972003e-01 1.99297099e+02 -5.25811649e+00 1.56784205e+02 1.02120546e+01 4.92310720e+00 6.88986620e+01 -6.7201 -3.9998 -0.0012 -0.0008 0.0010 4.0352 22.2207 28.6197 39.2236 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 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