Gaussian 09 GINC-KIMIK2075 CBGUSER 000074447 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.15486099999993 0 1 AuxInfo=1/0/N:12,9,10,8,11,7,4,5,6,3,2,1/E:(2,3)(7,8)/CRV:5.3,6.1,10.4,11.1/rA:23SS1P4OOOO1CCCC3CHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24249.inp" -scrdir="/scratch/" chk=000074447.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 12 3 8 3 4 5 9 10 8 11 11 13 14 15 16 17 18 19 20 12 21 22 23 2.1285 1.8121 1.9615 1.6355 1.6338 1.4177 1.4176 1.434 1.3625 1.2234 1.0946 1.0947 1.0925 1.0927 1.0929 1.0927 1.0926 1.093 1.4984 1.093 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 1 1 1 2 2 4 3 3 8 1 1 1 6 6 13 4 4 4 15 15 16 5 5 5 18 18 19 6 6 7 11 11 11 21 21 22 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 9 10 11 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 12 12 21 22 23 22 23 23 105.4705 117.4669 104.6876 106.9749 112.5122 113.6336 99.7523 120.7712 120.2499 115.8776 111.301 108.7144 108.2875 109.5691 109.4199 109.5194 109.9376 110.8755 108.4665 110.0035 108.7602 108.7461 109.6893 111.0099 108.5344 109.8888 108.8309 108.8416 126.4463 109.4386 124.1146 109.8295 109.3721 109.822 108.5039 110.6263 108.654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 8 8 6 6 6 7 7 7 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 11 11 11 11 11 3 3 3 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 11 11 12 12 12 12 12 12 2 4 5 6 13 14 9 9 9 10 10 10 15 16 17 18 19 20 1 13 14 7 12 21 22 23 21 22 23 174.3844 -59.9992 45.2548 60.0016 -60.7726 -179.6866 170.5668 -60.7667 60.0006 71.2537 -60.044 -179.9958 75.5308 -46.3255 -165.6649 80.3426 -41.291 -160.8711 179.7129 -60.0161 60.0715 0.0014 -179.7736 -59.487 -178.461 62.3862 120.7316 1.7576 -117.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 138 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 23 23 23 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= 5671 NPrTT= 26847 LenC2= 5095 LenP2D= 15590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.39D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00303 0.00457 0.00628 0.00895 0.01470 0.01529 0.02571 0.03010 0.04371 0.07193 0.07546 0.08412 0.09227 0.09513 0.10272 0.10482 0.10790 0.10915 0.11232 0.12184 0.13816 0.14820 0.15803 0.15857 0.15936 0.16014 0.16019 0.16037 0.16203 0.16519 0.16575 0.16912 0.19044 0.20281 0.21353 0.23537 0.24931 0.25086 0.25573 0.26267 0.28262 0.33199 0.33986 0.34271 0.34382 0.34421 0.34429 0.34477 0.34480 0.34490 0.34519 0.34567 0.34717 0.34822 0.37736 0.39847 0.40426 0.43191 0.45293 0.47114 0.53045 0.93483 RFO step: Lambda=-7.21979639D-08. 1 2 3 0.00209686 0.00000306 0.00000000 0.00000281 0.00000008 0.00000008 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 A34 A35 A36 A37 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 4.31236 3.57675 3.89244 3.26831 3.30944 2.81151 2.79356 2.75998 2.68144 2.35462 2.08422 2.07924 2.08886 2.08159 2.07803 2.08813 2.08863 2.07912 2.85032 2.08860 2.07805 2.08233 1.72892 2.04777 1.71152 1.81324 2.10088 2.02495 1.70571 2.05468 2.06975 2.04860 1.93643 1.91449 1.82725 1.94131 1.88218 1.95912 1.92828 1.91645 1.82167 1.94128 1.92420 1.92855 1.93360 1.93104 1.82565 1.91791 1.93064 1.92346 2.15145 1.90869 2.22304 1.89729 1.91957 1.93389 1.90932 1.87413 1.92871 3.05709 -0.95033 0.79634 1.62179 -0.52998 -2.63551 2.88076 -1.16232 1.04287 1.68151 -0.59293 -2.85052 0.95547 -1.19208 3.02364 0.88771 -1.24383 2.96842 -2.04622 0.09005 2.24531 -0.18315 2.96210 -1.31263 2.88052 0.74294 1.83281 -0.25722 -2.39480 0.00003 -0.00003 0.00001 0.00006 0.00006 -0.00007 -0.00008 0.00001 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00013 -0.00012 0.00055 0.00036 -0.00007 -0.00009 -0.00021 0.00000 0.00005 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00002 0.00054 0.00002 -0.00043 -0.00024 0.00017 -0.00020 -0.00032 -0.00015 -0.00001 0.00001 -0.00011 -0.00016 0.00010 0.00010 0.00005 -0.00001 0.00011 0.00001 -0.00011 0.00008 -0.00007 0.00010 0.00014 -0.00003 -0.00005 -0.00014 -0.00002 -0.00009 0.00015 -0.00006 -0.00019 0.00001 0.00020 -0.00016 -0.00006 0.00019 -0.00018 -0.00014 -0.00043 -0.00030 -0.00036 -0.00026 0.00107 0.00164 0.00155 -0.00051 -0.00098 -0.00063 0.00106 0.00114 0.00116 0.00076 0.00066 0.00063 0.00050 0.00044 0.00063 -0.00076 -0.00093 -0.00326 -0.00295 -0.00333 -0.00343 -0.00313 -0.00350 0.00014 -0.00004 0.00007 -0.00004 0.00002 -0.00011 -0.00013 0.00007 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00011 -0.00014 0.00011 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00010 0.00005 0.00000 -0.00008 -0.00008 -0.00002 0.00005 0.00004 -0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00007 -0.00004 0.00043 0.00041 0.00039 0.00027 0.00024 0.00025 0.00071 0.00074 0.00064 -0.00040 -0.00047 -0.00036 0.00030 0.00023 0.00024 0.00099 0.00100 0.00101 -0.00034 -0.00030 -0.00033 0.00019 0.00032 -0.00026 -0.00026 -0.00020 -0.00012 -0.00012 -0.00006 -0.00004 0.00009 -0.00005 0.00051 0.00038 -0.00019 -0.00022 -0.00014 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00006 0.00001 0.00003 0.00004 0.00001 -0.00005 0.00006 0.00001 -0.00004 -0.00002 0.00056 0.00005 -0.00036 -0.00029 0.00014 -0.00024 -0.00042 -0.00029 0.00010 -0.00001 -0.00008 -0.00014 0.00012 0.00008 0.00002 0.00000 0.00022 0.00006 -0.00011 0.00000 -0.00015 0.00008 0.00019 0.00000 -0.00008 -0.00013 -0.00006 -0.00004 0.00015 -0.00010 -0.00019 0.00005 0.00016 -0.00018 0.00000 0.00014 0.00025 0.00026 -0.00004 -0.00002 -0.00012 -0.00001 0.00178 0.00238 0.00219 -0.00091 -0.00145 -0.00099 0.00137 0.00136 0.00140 0.00175 0.00166 0.00164 0.00017 0.00014 0.00029 -0.00058 -0.00061 -0.00352 -0.00321 -0.00353 -0.00355 -0.00324 -0.00357 4.31232 3.57685 3.89239 3.26882 3.30982 2.81133 2.79334 2.75985 2.68139 2.35466 2.08423 2.07923 2.08887 2.08165 2.07804 2.08816 2.08868 2.07913 2.85027 2.08866 2.07806 2.08229 1.72889 2.04833 1.71157 1.81288 2.10059 2.02509 1.70547 2.05426 2.06946 2.04870 1.93642 1.91441 1.82712 1.94144 1.88226 1.95914 1.92828 1.91667 1.82174 1.94117 1.92420 1.92840 1.93368 1.93123 1.82565 1.91783 1.93051 1.92340 2.15141 1.90884 2.22294 1.89710 1.91962 1.93405 1.90914 1.87414 1.92885 3.05734 -0.95007 0.79630 1.62176 -0.53010 -2.63552 2.88254 -1.15994 1.04506 1.68061 -0.59438 -2.85151 0.95684 -1.19072 3.02504 0.88945 -1.24217 2.97006 -2.04605 0.09019 2.24560 -0.18373 2.96149 -1.31615 2.87731 0.73941 1.82926 -0.26046 -2.39837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.007741 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.520898e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 12 3 8 3 4 5 9 10 8 11 11 13 14 15 16 17 18 19 20 12 21 22 23 2.282 1.8927 2.0598 1.7295 1.7513 1.4878 1.4783 1.4605 1.419 1.246 1.1029 1.1003 1.1054 1.1015 1.0996 1.105 1.1053 1.1002 1.5083 1.1052 1.0997 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 1 1 1 2 2 4 3 3 8 1 1 1 6 6 13 4 4 4 15 15 16 5 5 5 18 18 19 6 6 7 11 11 11 21 21 22 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 2 4 5 4 5 5 9 10 11 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 12 12 21 22 23 22 23 23 99.0597 117.3285 98.0628 103.8913 120.3713 116.0211 97.7298 117.7247 118.5879 117.3761 110.9492 109.6924 104.694 111.2291 107.8408 112.2494 110.4822 109.8045 104.3743 111.2271 110.2484 110.4976 110.7869 110.6407 104.6019 109.8879 110.6174 110.2062 123.269 109.3598 127.3708 108.7068 109.9835 110.8037 109.3959 107.3799 110.5068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 11 11 8 8 6 6 6 7 7 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 11 11 11 11 11 3 3 3 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 11 11 12 12 12 12 12 2 4 5 6 13 14 9 9 9 10 10 10 15 16 17 18 19 20 1 13 14 7 12 21 22 23 21 22 175.1583 -54.45 45.627 92.9214 -30.3657 -151.0036 165.0555 -66.5959 59.7522 96.3436 -33.9726 -163.3229 54.7445 -68.3014 173.2417 50.8619 -71.2663 170.0781 -117.2395 5.1594 128.6466 -10.4937 169.7158 -75.2083 165.0419 42.5676 105.0122 -14.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.15486099999993 AuxInfo=1/0/N:12,9,10,8,11,7,4,5,6,3,2,1/E:(2,3)(7,8)/CRV:5.3,6.1,10.4,11.1/rA:23SS1P4OOOO1CCCC3CHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.496986 0.000000 2.128454 1.961469 0.000000 2.995067 2.996461 1.635502 0.000000 3.038118 3.014316 1.633808 2.499888 0.000000 2.688515 5.303493 3.415706 3.013223 3.684552 0.000000 4.524374 7.341375 5.392036 5.108347 5.101610 2.309448 0.000000 1.812114 4.949212 3.141930 3.456827 3.345209 1.434010 2.732368 0.000000 4.368495 3.506380 2.656544 1.417698 3.011958 4.094894 5.940977 4.697586 0.000000 3.585857 3.514914 2.648073 3.864669 1.417559 4.656485 5.736110 3.946019 4.368001 0.000000 3.963899 6.567736 4.635995 4.099773 4.583570 1.362534 1.223352 2.370323 4.931088 5.474637 0.000000 4.997993 7.154808 5.314350 4.328304 5.361602 2.336816 2.407920 3.673286 4.859886 6.455883 1.498429 0.000000 2.398937 5.089854 3.265696 3.761098 2.925286 2.075133 2.711882 1.094645 4.826157 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74110 1.22726 0.97860 1.00725 1.08814 0.85289 1.79104 1.80439 1.80032 0.21145 0.20940 0.21056 0.61340 0.78185 0.72301 0.34193 0.78832 0.70297 0.74110 1.22727 0.97813 1.00945 1.07331 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0.51563 0.24099 0.51574 0.24232 0.51565 0.24596 0.51481 0.22993 0.51633 0.25811 0.51510 0.23813 0.50724 0.24346 0.50793 0.24842 0.50710 0.24087 -1.0768 0.2987 2.4415 2.6851 -107.2644 -83.6707 -95.7020 -7.2173 11.9133 1.6171 -11.7187 11.8750 -0.1563 -7.2173 11.9133 1.6171 -157.4798 30.1397 63.3962 -37.1801 33.2222 23.5945 -49.9188 0.8931 29.3193 -13.2120 -3382.9968 -865.7576 -603.8479 -99.8969 202.8513 36.8614 -31.6687 113.7654 -51.9612 -651.2371 -623.5418 -240.9949 -3.5936 62.2947 -3.1759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.15486099999993 AuxInfo=1/0/N:12,8,11,7,6,1;9,10,4,5,3,2/E:;(1,2)(3,4)/CRV:3.3,4.1,6.1;6.1/rA:23S1S1POOOO1CCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710276 0.000000 2.282002 2.059791 0.000000 3.050557 3.291857 1.729517 0.000000 3.192717 3.236473 1.751281 2.621639 0.000000 2.773505 5.782210 3.866356 3.277526 4.240081 0.000000 4.221606 6.103874 4.107182 3.105770 3.764328 2.346436 0.000000 1.892737 5.107711 3.185943 3.266696 3.307925 1.460520 2.793881 0.000000 4.484046 3.876389 2.756616 1.487789 3.082893 4.411889 3.452730 4.488467 0.000000 4.033227 3.525757 2.780276 4.015861 1.478290 5.501824 5.093306 4.352269 4.363490 0.000000 3.812306 6.132781 4.170693 3.094784 4.302091 1.418955 1.246012 2.460176 3.797505 5.686333 0.000000 4.837700 6.985624 5.200803 3.843010 5.605706 2.389026 2.471649 3.748333 4.382367 7.043493 1.508322 0.000000 2.491137 5.006896 3.000412 3.094132 2.572127 2.125115 2.326241 1.102920 4.056067 3.625176 2.525129 4.000844 0.000000 2.418591 5.906343 4.100429 4.356901 4.105472 2.080487 3.576006 1.100285 5.580868 4.915120 3.214974 4.413739 1.829218 0.000000 4.974189 3.439503 2.960407 2.141566 3.457637 5.345253 4.546400 5.313592 1.105379 4.504844 4.853539 5.376853 4.909771 6.396381 0.000000 4.780213 4.342309 3.057802 2.130117 2.720496 4.579334 3.159528 4.496830 1.101528 3.920471 3.850090 4.656629 3.819642 5.535695 1.821245 0.000000 5.053680 4.783908 3.646741 2.057923 4.064324 4.458926 3.420957 4.874121 1.099646 5.407571 3.625971 3.844510 4.550924 5.961611 1.808991 1.808562 0.000000 4.552695 3.015779 2.960099 4.283369 2.136770 6.260305 5.879669 5.184476 4.487506 1.104993 6.426848 7.688135 4.547925 5.811500 4.353019 4.169910 5.582004 0.000000 3.753467 3.838428 3.120058 4.548813 2.135145 5.506245 5.480196 4.186675 5.168273 1.105256 5.939007 7.340787 3.614560 4.532604 5.366906 4.813854 6.176266 1.809289 0.000000 4.880952 4.524325 3.667541 4.616247 2.053262 5.947008 5.164540 4.839558 4.726222 1.100221 5.955368 7.350683 3.939282 5.353137 4.940677 4.045768 5.722553 1.813195 1.808896 0.000000 4.712229 6.475693 4.899135 3.435951 5.605308 2.759752 3.077849 4.048319 3.990268 7.069874 2.136804 1.105242 4.373557 4.834670 4.856885 4.513207 3.367665 7.577569 7.410944 7.495655 0.000000 5.781851 7.661057 5.881287 4.400170 6.094639 3.328235 2.653494 4.586499 4.599408 7.530592 2.148943 1.099657 4.638331 5.254904 5.609918 4.748398 3.911492 8.175151 7.933544 7.708625 1.799458 0.000000 5.117765 7.671346 5.891222 4.695901 6.358268 2.537574 3.254690 3.987687 5.401745 7.750410 2.160992 1.101924 4.451540 4.419032 6.374341 5.693078 4.902272 8.443165 7.919159 8.091676 1.778590 1.808997 0.000000 0.9158072 0.4045179 0.3741656 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 26847 LenC2= 5114 LenP2D= 15714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.18D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1634.14646436021 -1633.56457325546 0.581891104753 -1634.21741714701 -0.652843891550 -1634.44580452192 -0.228387374911 -1634.44814960584 -0.002345083919 -1634.50432294319 -0.056173337349 -1634.50707028504 -0.002747341846 -1634.50733224259 -0.000261957557 -1634.50737882167 -0.000046579081 -1634.50738174399 -0.000002922317 -1634.50735799404 0.000023749957 -1634.50735564051 0.000002353526 -1634.50735876255 -0.000003122044 -1634.50735876340 -0.000000000846 -1634.50735881479 -0.000000051387 -1634.50735882554 -0.000000010751 -1634.50735882576 -0.000000000219 -1634.50735882576 -0.000000000002 -1634.50735882577 -0.000000000013 -1634.50735883 19 1.630478802289e+03 -6.128729645328e+03 1.733902672973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23634579e-01 1.17513502e-01 9.60566822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002887921 -0.019622890 -0.040547092 0.046355641 -0.003504847 -0.018105721 0.016807155 0.009077414 -0.019308645 -0.042637364 0.013658370 -0.015131679 -0.028346008 0.005166265 0.043411893 0.015222108 0.010153768 -0.012303604 -0.012890473 -0.041432238 0.012208699 -0.004518901 -0.013545969 0.015196503 0.008843638 0.020444259 0.015789337 0.010867237 -0.019150227 0.014146722 -0.012532936 0.040248361 0.001646482 -0.006078837 0.002896347 0.003984950 -0.002489283 -0.003045535 0.005221750 0.000491325 -0.006990606 -0.004694609 0.008255776 0.004064435 -0.001518810 0.002441935 -0.001286487 0.008352843 -0.005836553 0.001513374 -0.002608396 0.008612412 -0.001894747 0.000357834 0.000376762 -0.008825746 -0.005915533 -0.003957324 0.001021494 0.004240063 0.005263377 0.006156488 -0.001189525 -0.003887254 -0.000787961 0.001992832 0.002525489 0.005686678 -0.005226294 0.046355641 0.015759236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1634.55010927912 -1634.55013184526 -0.000022566137 -1634.55012911227 0.000002732990 -1634.55013220567 -0.000003093403 -1634.55013228927 -0.000000083593 -1634.55013229607 -0.000000006802 -1634.55013229747 -0.000000001403 -1634.55013229765 -0.000000000177 -1634.55013229767 -0.000000000018 -1634.55013229766 0.000000000000 -1634.55013230 10 1.629103382022e+03 -6.098521834246e+03 1.720200411947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113553 -88.073930 -76.501126 -18.814734 -18.808411 -18.806414 -18.770755 -10.040221 -9.993456 -9.959788 -9.954176 -9.912704 -7.713938 -7.674453 -6.471825 -5.737500 -5.732695 -5.722981 -5.700828 -5.687181 -5.686866 -4.688307 -4.688047 -4.687221 -1.015920 -0.970782 -0.943668 -0.937734 -0.739784 -0.706100 -0.681349 -0.646330 -0.635992 -0.608734 -0.530384 -0.517296 -0.463195 -0.460840 -0.439866 -0.437385 -0.419279 -0.415564 -0.409086 -0.399607 -0.396374 -0.392818 -0.373238 -0.366436 -0.339405 -0.331681 -0.314200 -0.305286 -0.299009 -0.267433 -0.263411 -0.260074 -0.244923 -0.233517 -0.223601 -0.220341 -0.112181 -0.058817 -0.041437 -0.037946 -0.018991 0.018324 0.047350 0.068228 0.077944 0.095121 0.109744 0.114454 0.121142 0.133155 0.148275 0.154697 0.159711 0.166486 0.170356 0.174010 0.181628 0.192253 0.210655 0.224761 0.231127 0.243722 0.252973 0.259899 0.269986 0.282416 0.294360 0.302849 0.318477 0.337206 0.363908 0.391838 0.395324 0.425626 0.449124 0.466121 0.485326 0.502973 0.520632 0.537304 0.557363 0.568794 0.580675 0.594016 0.611453 0.630614 0.644254 0.649699 0.695490 0.728983 0.748774 0.769271 0.789390 0.814785 0.841855 0.843141 0.854123 0.887717 0.907025 0.914628 0.951500 0.959603 0.992330 1.003228 1.046308 1.058455 1.061256 1.080126 1.087856 1.096345 1.107402 1.127599 1.196724 1.256111 1.461092 1.601670 1.650140 1.685868 4.590926 4.639559 4.657198 5.101804 5.108745 5.125720 5.130185 5.184322 5.215832 6.216966 7.272703 7.317321 22.353108 22.471017 22.479605 22.492371 22.602460 41.403301 41.475263 41.486759 41.525454 166.576013 191.457995 191.541517 121.096129 121.096306 106.132579 29.115788 29.118520 29.118393 29.116918 15.958626 15.958504 15.959458 15.959284 15.954874 18.393353 18.392980 15.607397 17.453321 17.460785 17.474325 17.448455 17.469732 17.470041 14.671101 14.675391 14.675643 2.491553 2.529640 2.810193 2.686177 1.956827 1.893930 1.881890 1.903298 1.690407 2.026391 2.185993 1.857205 1.700193 1.354059 1.604724 1.657135 1.498143 1.557146 1.199565 1.486235 1.370503 1.710899 1.632075 1.357871 1.725285 1.838674 2.118427 2.117612 2.170710 2.276949 2.149624 2.223327 2.161752 2.207341 1.832360 1.909673 2.961408 2.267758 2.551213 2.436220 2.282589 2.376740 2.031028 2.024054 2.016309 1.519776 1.381529 1.349748 1.460911 1.281906 1.289472 1.034336 1.120558 1.286521 1.312228 1.248668 1.407844 1.866766 1.460034 1.340811 1.474318 1.376105 1.358382 1.245874 1.565651 1.760540 1.826220 1.930411 1.632673 2.173550 2.456860 2.011193 2.113294 2.506230 2.529654 2.524036 3.007510 2.511579 2.409708 2.741574 2.695298 2.608272 2.580189 2.556547 2.562616 2.582443 2.783348 2.765905 2.676572 2.796072 2.743827 2.743681 2.806269 2.641216 2.823750 2.846314 2.814901 2.873720 2.970607 2.900634 3.003024 2.781108 2.814630 2.791334 2.826273 2.741490 2.619020 2.689488 2.728700 2.695728 2.705088 2.795325 2.810976 2.847608 4.835111 5.177321 5.269794 5.188338 11.875035 11.581896 11.522482 13.839790 13.821940 13.832268 13.852915 13.759272 13.768661 25.366101 29.502525 29.666421 57.404914 57.391206 57.391813 57.390478 57.386740 105.853784 105.849360 105.847398 105.844925 431.412069 494.965632 495.101953 1.629103382022D+03 PT3091.800S Tue Jun 6 16:39:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O O O C C C C C H H H H H H H H H H H 0.126127 -0.176338 0.528897 -0.432966 -0.460286 -0.175608 -0.228966 -0.524181 -0.482081 -0.493840 0.282223 -0.748354 0.294548 0.294548 0.243379 0.241938 0.238394 0.255255 0.225561 0.246762 0.249305 0.243649 0.252037 0.00000 -18.80641 -18.77076 -10.04022 -9.99346 -9.95979 -9.95418 -9.91270 -7.71394 -7.67445 -6.47182 -5.73750 -5.73270 -5.72298 -5.70083 -5.68718 -5.68687 -4.68831 -4.68805 -4.68722 -1.01592 -0.97078 -0.94367 -0.93773 -0.73978 -0.70610 -0.68135 -0.64633 -0.63599 -0.60873 -0.53038 -0.51730 -0.46320 -0.46084 -0.43987 -0.43738 -0.41928 -0.41556 -0.40909 -0.39961 -0.39637 -0.39282 -0.37324 -0.36644 -0.33941 -0.33168 -0.31420 -0.30529 -0.29901 -0.26743 -0.26341 -0.26007 -0.24492 -0.23352 -0.22360 -0.22034 -0.11218 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74115 1.22718 0.97953 1.00731 1.09681 0.86627 1.79159 1.80429 1.79666 0.21211 0.21035 0.21169 0.60750 0.76756 0.66725 0.44348 0.82932 0.64002 0.74115 1.22720 0.97904 1.00895 1.08518 0.92826 1.78668 1.80373 1.80237 0.21348 0.21120 0.21122 0.53972 0.75023 0.73551 0.44850 0.89465 0.85391 0.74240 1.22707 0.95680 1.02453 1.02181 0.60558 1.83046 1.82787 1.82774 0.16336 0.16654 0.16598 0.58556 0.51941 0.52835 0.42734 0.42984 0.35573 1.13251 0.85931 0.94551 0.95257 1.14843 1.07482 1.15508 0.45988 0.33369 0.40572 1.13249 0.85935 0.94298 0.94956 1.16196 1.14913 1.06836 0.41158 0.40703 0.38574 1.13244 0.85925 0.95550 0.88175 1.15712 1.07260 1.18015 0.36126 0.24146 0.37665 1.13254 0.85914 0.97648 0.86181 1.07985 1.22817 1.06795 0.36678 0.42632 0.24885 1.17443 0.81420 0.73611 0.79316 0.78515 0.83320 0.95532 0.11422 0.15392 0.17957 1.17440 0.81438 0.75229 0.67237 0.96513 0.84369 0.80997 0.18706 0.13780 0.11590 1.17439 0.81442 0.75091 0.66762 0.83721 0.83411 0.95166 0.12779 0.12354 0.19878 1.17473 0.81402 0.81877 0.21342 0.77286 0.81842 0.81598 0.09608 0.07259 0.06156 1.17417 0.81434 0.72847 0.70961 0.91497 0.88754 0.94563 0.19089 0.16848 0.20853 0.49687 0.18407 0.50871 0.20619 0.51035 0.25780 0.50929 0.22699 0.51188 0.24706 0.50775 0.24576 0.51148 0.25517 0.51100 0.24199 0.50050 0.23718 0.50521 0.25393 0.50340 0.24447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O O O C C C C C H H H H H H H H H H H 0.099930 -0.220985 0.593614 -0.467536 -0.468172 -0.218181 -0.247904 -0.539278 -0.472974 -0.480422 0.341560 -0.742620 0.319058 0.285096 0.231852 0.263719 0.241066 0.246494 0.233349 0.247012 0.262326 0.240863 0.252132 0.00000 -5.11371543e-01 -1.37064954e-01 8.53595927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2998 -0.3484 2.1696 2.5530 -93.2927 -81.2893 -101.1719 -5.2406 11.3661 -0.2548 -1.3747 10.6287 -9.2540 -5.2406 11.3661 -0.2548 -170.0672 11.6140 71.5645 -46.5433 1.0375 39.4646 -32.5435 0.0101 33.1248 -3.9077 -2741.2048 -864.9962 -785.0134 67.0514 154.0793 141.9283 -59.8252 109.0506 -83.1857 -555.5499 -606.4485 -271.0389 -41.6500 56.8733 40.5094 0 -1634.5501323 3.412E-9 3.634E-5 -1.0220805,7.9021715,-6.880091,-3.8962849,8.450411,-0.1894708 C01 [X(C5H11O4P1S2)] -0.5113715 -0.137065 0.8535959 @ -0.000042596 -0.000021355 0.000004157 0.000008896 0.000034850 0.000011728 0.000083276 -0.000020442 -0.000068984 -0.000051782 0.000088668 0.000070108 0.000041692 -0.000058374 0.000093729 -0.000020893 0.000028161 0.000065216 0.000006939 -0.000002171 0.000028449 0.000033902 -0.000001160 -0.000023101 -0.000008190 -0.000058914 -0.000079378 -0.000073495 0.000072150 -0.000047085 0.000009445 -0.000042362 -0.000101903 -0.000012769 -0.000013731 0.000015726 0.000005562 -0.000006800 0.000000547 0.000009181 -0.000002258 -0.000007387 -0.000005361 0.000013976 0.000008736 -0.000004266 0.000006198 0.000015286 -0.000008654 0.000005932 0.000011924 0.000014330 0.000007223 0.000004714 0.000022610 -0.000004035 -0.000007914 0.000006256 -0.000001573 -0.000002207 -0.000002969 -0.000003881 0.000005391 -0.000009072 -0.000012539 0.000002646 -0.000002040 -0.000007562 -0.000000400 219.15486099999993 AuxInfo=1/0/N:12,8,11,7,6,1;9,10,4,5,3,2/E:;(1,2)(3,4)/CRV:3.3,4.1,6.1;6.1/rA:23S1S1POOOO1CCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000074447 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H11O4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.15486099999993 0 1 AuxInfo=1/0/N:12,8,11,7,6,1;9,10,4,5,3,2/E:;(1,2)(3,4)/CRV:3.3,4.1,6.1;6.1/rA:23S1S1POOOO1CCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25345.inp" -scrdir="/scratch/" chk=000074447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000092 0.090012 0.035955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.904679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.6678977532 166 368 166 60 60 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.15486099999993 AuxInfo=1/0/N:12,8,11,7,6,1;9,10,4,5,3,2/E:;(1,2)(3,4)/CRV:3.3,4.1,6.1;6.1/rA:23S1S1POOOO1CCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710276 0.000000 2.282002 2.059791 0.000000 3.050556 3.291857 1.729517 0.000000 3.192718 3.236473 1.751281 2.621639 0.000000 2.773505 5.782209 3.866356 3.277526 4.240080 0.000000 4.221606 6.103874 4.107183 3.105770 3.764328 2.346436 0.000000 1.892737 5.107710 3.185942 3.266695 3.307925 1.460520 2.793881 0.000000 4.484046 3.876389 2.756616 1.487789 3.082893 4.411889 3.452731 4.488467 0.000000 4.033227 3.525756 2.780276 4.015861 1.478290 5.501824 5.093306 4.352269 4.363491 0.000000 3.812306 6.132781 4.170693 3.094783 4.302090 1.418955 1.246012 2.460176 3.797505 5.686333 0.000000 4.837701 6.985624 5.200803 3.843010 5.605707 2.389027 2.471649 3.748333 4.382367 7.043493 1.508323 0.000000 2.491138 5.006896 3.000413 3.094132 2.572128 2.125115 2.326242 1.102921 4.056068 3.625176 2.525128 4.000845 0.000000 2.418592 5.906343 4.100430 4.356901 4.105473 2.080487 3.576006 1.100285 5.580869 4.915121 3.214974 4.413740 1.829218 0.000000 4.974189 3.439503 2.960407 2.141566 3.457636 5.345253 4.546401 5.313592 1.105379 4.504843 4.853539 5.376853 4.909771 6.396381 0.000000 4.780213 4.342308 3.057802 2.130117 2.720496 4.579334 3.159529 4.496831 1.101528 3.920472 3.850091 4.656629 3.819643 5.535696 1.821245 0.000000 5.053680 4.783908 3.646741 2.057923 4.064324 4.458927 3.420957 4.874121 1.099645 5.407571 3.625971 3.844510 4.550925 5.961612 1.808992 1.808562 0.000000 4.552695 3.015778 2.960099 4.283369 2.136770 6.260304 5.879669 5.184476 4.487506 1.104992 6.426848 7.688134 4.547925 5.811500 4.353018 4.169910 5.582004 0.000000 3.753467 3.838428 3.120058 4.548813 2.135145 5.506245 5.480196 4.186675 5.168273 1.105256 5.939007 7.340787 3.614560 4.532605 5.366905 4.813855 6.176266 1.809288 0.000000 4.880952 4.524325 3.667541 4.616247 2.053262 5.947008 5.164541 4.839558 4.726223 1.100221 5.955368 7.350684 3.939282 5.353138 4.940677 4.045769 5.722554 1.813195 1.808896 0.000000 4.712229 6.475693 4.899135 3.435951 5.605308 2.759752 3.077849 4.048319 3.990268 7.069874 2.136804 1.105241 4.373557 4.834669 4.856885 4.513207 3.367665 7.577568 7.410944 7.495655 0.000000 5.781850 7.661057 5.881287 4.400169 6.094639 3.328235 2.653493 4.586499 4.599407 7.530592 2.148943 1.099656 4.638331 5.254904 5.609918 4.748398 3.911491 8.175150 7.933543 7.708625 1.799458 0.000000 5.117765 7.671346 5.891222 4.695901 6.358268 2.537574 3.254690 3.987687 5.401745 7.750410 2.160992 1.101924 4.451540 4.419031 6.374342 5.693079 4.902272 8.443165 7.919159 8.091676 1.778590 1.808998 0.000000 C5H11O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.15486099999993 AuxInfo=1/0/N:12,8,11,7,6,1;9,10,4,5,3,2/E:;(1,2)(3,4)/CRV:3.3,4.1,6.1;6.1/rA:23S1S1POOOO1CCCC3CHHHHHHHHHHH/rB:;s2;s3;s3;;;s1s6;s4;s5;s6s7;s11;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9158072 0.4045179 0.3741655 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= 5671 NPrTT= 26847 LenC2= 5114 LenP2D= 15714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.18D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1634.18957888125 -1633.53029952323 0.659279358021 -1634.22685117830 -0.696551655074 -1634.42921063375 -0.202359455445 -1634.49291720083 -0.063706567081 -1634.54709840970 -0.054181208870 -1634.54957909428 -0.002480684585 -1634.55004397303 -0.000464878750 -1634.55011689438 -0.000072921343 -1634.55012531253 -0.000008418155 -1634.55012651331 -0.000001200776 -1634.55001607498 0.000110438330 -1634.55001519886 0.000000876115 -1634.55001659492 -0.000001396053 -1634.55001675275 -0.000000157836 -1634.55001679572 -0.000000042971 -1634.55001680376 -0.000000008035 -1634.55001680390 -0.000000000142 -1634.55001680401 -0.000000000110 -1634.55001680398 0.000000000030 -1634.55001680 20 1.629103967367e+03 -6.098523154251e+03 1.720201272326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.83D-15 1.39D-09 XBig12= 3.58D+02 6.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.83D-15 1.39D-09 XBig12= 2.29D+02 3.40D+00. 69 vectors produced by pass 2 Test12= 8.83D-15 1.39D-09 XBig12= 1.12D+00 1.81D-01. 69 vectors produced by pass 3 Test12= 8.83D-15 1.39D-09 XBig12= 3.72D-04 1.93D-03. 51 vectors produced by pass 4 Test12= 8.83D-15 1.39D-09 XBig12= 8.92D-08 4.55D-05. 7 vectors produced by pass 5 Test12= 8.83D-15 1.39D-09 XBig12= 7.37D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.39D-09 XBig12= 1.05D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.604 7.449 120.914 -10.403 1.938 108.683 330.625 45.360 237.172 -50.019 22.842 221.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841.900S Tue Jun 6 16:43:05 2017 -88.11355 -88.07389 -76.50111 -18.81474 -18.80840 -18.80638 -18.77074 -10.04021 -9.99347 -9.95979 -9.95417 -9.91270 -7.71394 -7.67442 -6.47181 -5.73750 -5.73270 -5.72298 -5.70080 -5.68714 -5.68683 -4.68829 -4.68803 -4.68721 -1.01592 -0.97078 -0.94366 -0.93773 -0.73978 -0.70610 -0.68135 -0.64633 -0.63599 -0.60873 -0.53038 -0.51729 -0.46319 -0.46084 -0.43987 -0.43738 -0.41927 -0.41556 -0.40908 -0.39961 -0.39637 -0.39281 -0.37324 -0.36643 -0.33940 -0.33168 -0.31420 -0.30528 -0.29900 -0.26742 -0.26341 -0.26006 -0.24492 -0.23351 -0.22358 -0.22032 -0.11217 -0.05882 -0.04141 -0.03792 -0.01898 0.01834 0.04735 0.06823 0.07795 0.09512 0.10974 0.11446 0.12115 0.13315 0.14828 0.15470 0.15974 0.16650 0.17036 0.17401 0.18163 0.19225 0.21069 0.22482 0.23114 0.24372 0.25298 0.25991 0.26999 0.28242 0.29436 0.30286 0.31845 0.33718 0.36388 0.39182 0.39531 0.42565 0.44911 0.46623 0.48537 0.50304 0.52065 0.53730 0.55737 0.56882 0.58070 0.59403 0.61148 0.63062 0.64429 0.64970 0.69550 0.72899 0.74878 0.76928 0.78938 0.81479 0.84185 0.84314 0.85412 0.88769 0.90704 0.91464 0.95150 0.95963 0.99233 1.00324 1.04632 1.05845 1.06126 1.08013 1.08785 1.09634 1.10740 1.12761 1.19675 1.25610 1.46110 1.60170 1.65017 1.68589 4.59092 4.63961 4.65724 5.10178 5.10872 5.12573 5.13021 5.18433 5.21586 6.21698 7.27273 7.31731 22.35312 22.47102 22.47959 22.49237 22.60246 41.40332 41.47528 41.48675 41.52547 166.57603 191.45803 191.54151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O O O C C C C C H H H H H H H H H H H 0.099841 -0.221109 0.594185 -0.467647 -0.468378 -0.218147 -0.247916 -0.539358 -0.472929 -0.480266 0.341533 -0.742646 0.319024 0.285106 0.231844 0.263683 0.241065 0.246417 0.233318 0.247008 0.262340 0.240880 0.252151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O O C C C C C 0.099841 -0.221109 0.594185 -0.467647 -0.468378 -0.218147 -0.247916 0.064772 0.263663 0.246477 0.341533 0.012726 0.00000 -5.20237315e-01 2.00966297e-01 8.35739467e-01 1.65603654e+02 7.44864258e+00 1.20914066e+02 -1.04031011e+01 1.93848781e+00 1.08682838e+02 -18.3020 -9.4190 -0.0009 0.0004 0.0013 5.7616 20.8121 34.9264 51.4753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3343 34.8075 51.3850 58.3330 80.9871 87.9796 99.3626 107.4870 112.7778 120.6027 134.4756 161.2406 175.3731 226.4817 266.2876 274.7374 291.1844 324.7660 372.8249 421.4831 424.4279 530.1187 547.7738 595.2203 630.9471 662.0533 679.9091 766.3306 932.2819 944.3113 955.6440 966.7904 994.7475 1041.1990 1110.3548 1114.0117 1123.6385 1127.7228 1176.2381 1222.6265 1295.3395 1381.7306 1418.5694 1420.4230 1423.6270 1452.0929 1453.3551 1453.8616 1455.1627 1464.2142 1470.6181 1674.2676 2980.2017 2991.9762 3007.1867 3034.0180 3081.5257 3099.5802 3105.4000 3126.9646 3128.5980 3138.7096 3144.0571 5.1339 3.8748 2.5225 3.4030 3.8813 4.0637 1.5472 1.4418 1.8939 1.2883 4.4002 5.7814 5.4704 6.5859 3.3879 5.8437 7.4275 6.5190 5.5703 7.1889 3.6630 11.5194 3.7287 5.0665 11.1451 5.5160 12.6231 4.3166 2.7748 4.4401 4.4094 9.1160 2.0343 1.6667 1.2438 1.2476 1.2986 1.2924 2.7279 1.1234 1.2202 1.2425 1.1034 1.1208 1.0923 1.0515 1.0499 1.0555 1.0493 1.0542 1.0525 9.4389 1.0298 1.0305 1.0377 1.0542 1.1051 1.0952 1.1029 1.1028 1.1116 1.1052 1.1020 0.0011 0.0028 0.0039 0.0068 0.0150 0.0185 0.0090 0.0098 0.0142 0.0110 0.0469 0.0886 0.0991 0.1990 0.1415 0.2599 0.3710 0.4051 0.4562 0.7524 0.3888 1.9073 0.6592 1.0576 2.6141 1.4245 3.4381 1.4936 1.4209 2.3328 2.3726 5.0202 1.1860 1.0646 0.9035 0.9122 0.9660 0.9684 2.2237 0.9894 1.2063 1.3977 1.3083 1.3323 1.3043 1.3063 1.3066 1.3145 1.3091 1.3317 1.3411 15.5891 5.3890 5.4349 5.5291 5.7174 6.1827 6.1994 6.2663 6.3532 6.4107 6.4147 6.4182 1.0508 2.1019 4.4403 2.7096 0.6565 0.8190 3.0012 0.9539 3.5557 1.0225 3.0107 2.8732 3.2879 9.0043 14.7275 5.4166 1.0384 4.3309 6.1361 29.5738 8.4582 118.5506 21.0304 16.3872 96.5051 39.2261 99.6519 16.3270 30.8210 60.4953 333.1478 90.4919 76.7953 12.9304 0.9780 0.0867 0.3277 0.5074 231.6135 8.8394 15.5937 59.7084 12.5456 6.0846 10.1210 22.0271 15.9061 25.3711 9.3815 18.1935 19.5211 154.3803 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