Gaussian 09 GINC-KIMIK2035 CBGUSER 000260194 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28515.inp" -scrdir="/scratch/" chk=000260194.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 R23 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 3 4 5 6 7 13 14 8 15 9 16 11 17 10 18 10 19 20 12 21 22 23 1.7971 1.3777 1.4615 1.3992 1.4113 1.4958 1.1068 1.1055 1.401 1.0831 1.3901 1.0868 1.3355 1.0956 1.3949 1.0901 1.4042 1.0902 1.0867 1.4897 1.0929 1.1077 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 2 2 2 7 7 13 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 1 1 1 11 11 22 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 6 7 13 14 13 14 14 8 15 15 9 16 16 11 17 17 10 18 18 10 19 19 9 20 20 12 21 21 11 22 23 22 23 23 117.9978 125.5146 112.4692 122.0163 103.2598 108.6299 108.5277 112.2877 113.0647 110.67 118.1275 122.0316 119.8409 118.4313 119.5615 122.0072 122.8355 113.9171 123.2474 120.8775 119.1995 119.923 120.5874 119.7197 119.6929 119.96 120.2294 119.8106 122.8318 122.3882 114.7795 108.7099 107.2236 107.2275 113.6626 111.467 108.2744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 3 3 3 2 2 6 6 2 2 5 5 2 2 13 13 14 14 3 3 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 7 21 21 21 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 6 7 13 14 8 15 8 15 9 16 9 16 11 17 11 17 11 17 10 18 10 18 10 19 10 19 12 21 12 21 9 20 9 20 8 20 8 20 1 22 23 1 22 23 -0.0284 179.9451 179.2445 59.8623 -60.5252 179.9816 -0.0831 0.0106 179.9459 -179.9832 0.0508 -0.0087 -179.9747 173.5021 -6.4726 -69.6713 110.3539 56.4261 -123.5487 -0.0161 179.9752 -179.9529 0.0384 0.0122 -179.9805 179.9773 -0.0154 -179.6829 0.591 0.2895 -179.4365 0.0199 179.9961 -179.9713 0.0048 -0.0179 -179.9942 179.9748 -0.0015 -128.5062 -9.1838 113.5126 51.239 170.5614 -66.7422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 4851 NPrTT= 24155 LenC2= 4260 LenP2D= 14354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00341 0.00960 0.01762 0.01769 0.02010 0.02038 0.02051 0.02079 0.02094 0.02103 0.02113 0.02128 0.02156 0.02295 0.03135 0.04734 0.06583 0.07469 0.07559 0.11271 0.14158 0.14344 0.15975 0.15995 0.16000 0.16007 0.16025 0.16066 0.16088 0.16232 0.18269 0.21972 0.22002 0.22029 0.22319 0.22435 0.23572 0.23790 0.25995 0.30715 0.32657 0.32859 0.32979 0.33102 0.33824 0.34443 0.34635 0.34796 0.34804 0.35157 0.35218 0.35463 0.36409 0.39753 0.41701 0.41919 0.44746 0.45807 0.46438 0.48075 0.50413 0.59139 RFO step: Lambda=-3.27910274D-07. 1 2 3 0.00158424 0.00000139 0.00000000 0.00000156 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.62860 2.66102 2.79124 2.67832 2.67873 2.84042 2.10144 2.09524 2.67454 2.06765 2.66127 2.06817 2.56790 2.07606 2.66724 2.07105 2.67853 2.07063 2.06908 2.81982 2.07606 2.07756 2.07849 2.04716 2.17274 2.00942 2.10102 1.87048 1.89974 1.92733 1.92663 1.94405 1.89529 2.08017 2.11869 2.08432 2.08894 2.07155 2.12270 2.16222 2.01830 2.10249 2.10980 2.07886 2.09452 2.10416 2.08344 2.09558 2.08229 2.10045 2.10044 2.15388 2.09601 2.03330 1.92457 1.83492 1.80177 1.97615 1.97464 1.93838 0.03832 -3.10752 3.05812 0.97437 -1.10466 3.13857 0.00164 0.00144 -3.13549 -3.13836 0.00327 -0.00082 3.14081 2.26972 -0.89150 -1.94708 1.17488 0.15987 -3.00136 -0.00075 -3.14099 3.13627 -0.00397 -0.00049 -3.14130 3.14106 0.00026 3.12144 -0.02265 0.00038 3.13948 -0.00054 -3.14101 3.13969 -0.00078 0.00117 -3.14154 -3.14122 -0.00075 -1.96729 0.08298 2.30812 1.17672 -3.05620 -0.83106 0.00021 0.00008 -0.00003 0.00000 -0.00003 -0.00007 0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00009 0.00002 -0.00005 -0.00010 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00008 0.00000 -0.00001 0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00002 0.00145 0.00031 -0.00020 0.00006 -0.00021 -0.00048 0.00000 0.00004 -0.00013 -0.00004 0.00008 0.00000 0.00000 0.00011 0.00005 -0.00001 -0.00012 -0.00002 -0.00001 -0.00010 -0.00008 -0.00002 -0.00004 -0.00022 -0.00002 -0.00002 0.00004 -0.00011 0.00012 0.00042 -0.00050 0.00010 -0.00005 -0.00001 0.00008 -0.00007 -0.00003 0.00017 -0.00014 -0.00008 -0.00006 0.00011 -0.00002 0.00002 0.00000 0.00001 -0.00012 0.00010 0.00000 -0.00008 0.00007 -0.00022 -0.00001 0.00023 -0.00032 -0.00054 -0.00064 0.00038 0.00047 0.00047 0.00018 0.00008 0.00050 0.00108 0.00081 0.00023 0.00044 0.00034 0.00054 -0.00034 -0.00011 -0.00043 -0.00021 0.00213 0.00112 0.00193 0.00092 0.00161 0.00060 -0.00003 0.00009 -0.00023 -0.00011 0.00022 0.00017 -0.00001 -0.00006 -0.00119 -0.00159 -0.00012 -0.00052 -0.00018 0.00013 -0.00030 0.00000 0.00009 -0.00022 0.00014 -0.00017 -0.00119 -0.00185 -0.00048 -0.00081 -0.00147 -0.00009 0.00026 0.00006 -0.00008 -0.00004 0.00001 0.00024 0.00018 -0.00009 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00010 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00024 0.00002 -0.00004 0.00000 0.00014 0.00000 -0.00005 0.00005 0.00048 0.00007 -0.00040 -0.00026 0.00018 -0.00007 -0.00005 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00008 -0.00010 0.00019 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00021 0.00005 -0.00025 -0.00040 0.00000 -0.00006 0.00004 0.00025 0.00013 -0.00046 -0.00007 0.00018 0.00018 0.00047 0.00019 0.00032 -0.00021 -0.00008 -0.00012 -0.00035 0.00025 0.00002 0.00018 0.00058 0.00040 0.00080 0.00026 0.00066 -0.00001 -0.00001 -0.00014 -0.00014 -0.00007 -0.00018 0.00017 0.00005 0.00077 0.00014 0.00036 -0.00028 0.00019 -0.00011 0.00019 -0.00011 -0.00014 0.00015 -0.00003 0.00027 -0.00243 -0.00267 -0.00224 -0.00182 -0.00206 -0.00163 0.00171 0.00037 -0.00028 0.00002 -0.00020 -0.00024 0.00018 -0.00005 -0.00010 -0.00004 0.00011 -0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00014 -0.00001 -0.00001 -0.00034 -0.00006 -0.00006 -0.00004 -0.00008 -0.00002 -0.00007 0.00009 0.00037 0.00019 0.00002 -0.00075 0.00029 -0.00012 -0.00005 0.00008 -0.00002 -0.00004 0.00021 -0.00017 -0.00016 -0.00015 0.00030 0.00000 0.00003 -0.00003 -0.00001 -0.00011 0.00011 0.00001 -0.00008 0.00007 -0.00001 0.00003 -0.00002 -0.00072 -0.00054 -0.00070 0.00042 0.00072 0.00059 -0.00028 0.00001 0.00068 0.00126 0.00128 0.00043 0.00076 0.00013 0.00046 -0.00046 -0.00046 -0.00018 -0.00019 0.00231 0.00169 0.00234 0.00173 0.00187 0.00126 -0.00004 0.00008 -0.00037 -0.00025 0.00015 -0.00001 0.00015 -0.00001 -0.00041 -0.00144 0.00023 -0.00080 0.00000 0.00001 -0.00012 -0.00010 -0.00006 -0.00007 0.00010 0.00009 -0.00362 -0.00452 -0.00272 -0.00262 -0.00353 -0.00172 3.63031 2.66140 2.79095 2.67835 2.67853 2.84018 2.10162 2.09520 2.67444 2.06761 2.66137 2.06816 2.56791 2.07607 2.66733 2.07103 2.67839 2.07062 2.06907 2.81948 2.07600 2.07751 2.07845 2.04708 2.17272 2.00935 2.10111 1.87085 1.89993 1.92736 1.92588 1.94433 1.89517 2.08012 2.11876 2.08429 2.08890 2.07175 2.12253 2.16206 2.01815 2.10280 2.10980 2.07890 2.09449 2.10415 2.08334 2.09569 2.08230 2.10037 2.10052 2.15387 2.09604 2.03327 1.92385 1.83438 1.80107 1.97656 1.97536 1.93897 0.03804 -3.10751 3.05881 0.97563 -1.10338 3.13900 0.00241 0.00156 -3.13503 -3.13882 0.00281 -0.00101 3.14062 2.27203 -0.88981 -1.94474 1.17661 0.16174 -3.00010 -0.00079 -3.14091 3.13590 -0.00422 -0.00035 -3.14131 3.14122 0.00025 3.12103 -0.02409 0.00061 3.13868 -0.00054 -3.14100 3.13957 -0.00089 0.00111 3.14157 -3.14111 -0.00065 -1.97091 0.07846 2.30540 1.17409 -3.05973 -0.83278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000034 0.007823 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.001316e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 3 4 5 6 7 13 14 8 15 9 16 11 17 10 18 10 19 20 12 21 22 23 1.9202 1.4082 1.4771 1.4173 1.4175 1.5031 1.112 1.1088 1.4153 1.0942 1.4083 1.0944 1.3589 1.0986 1.4114 1.096 1.4174 1.0957 1.0949 1.4922 1.0986 1.0994 1.0999 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 2 5 2 2 2 7 7 13 3 3 8 3 3 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 1 1 1 11 11 22 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 6 7 13 14 13 14 14 8 15 15 9 16 16 11 17 17 10 18 18 10 19 19 9 20 20 12 21 21 11 22 23 22 23 23 117.2939 124.4888 115.1314 120.3793 107.1706 108.847 110.4281 110.388 111.3857 108.5921 119.1852 121.3917 119.4225 119.6872 118.691 121.6218 123.8862 115.6402 120.464 120.8824 119.1102 120.0074 120.5595 119.3725 120.0681 119.3063 120.347 120.3466 123.4082 120.0923 116.4994 110.2695 105.133 103.234 113.2249 113.1385 111.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 3 3 3 2 2 6 6 2 2 5 5 2 2 13 13 14 14 3 3 15 15 3 3 16 16 4 4 17 17 5 5 18 18 6 6 19 19 7 7 7 21 21 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 5 6 7 13 14 8 15 8 15 9 16 9 16 11 17 11 17 11 17 10 18 10 18 10 19 10 19 12 21 12 21 9 20 9 20 8 20 8 20 1 22 23 1 22 2.1954 -178.0478 175.2176 55.8273 -63.2923 179.8271 0.0942 0.0823 -179.6505 -179.8147 0.1873 -0.0471 179.9549 130.0456 -51.0793 -111.5594 67.3157 9.1598 -171.9651 -0.0431 -179.9657 179.6951 -0.2275 -0.0283 -179.983 179.9696 0.0149 178.8454 -1.2976 0.0219 179.8789 -0.0309 -179.9667 179.8909 -0.0448 0.067 180.0028 -179.9786 -0.0428 -112.7173 4.7544 132.2455 67.421 -175.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.55939999999998 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043263 0.000000 7.303082 1.377744 0.000000 4.992394 1.461549 2.434103 0.000000 7.795295 2.468973 1.399246 2.880675 0.000000 8.308288 2.318690 1.411332 3.675497 2.458387 0.000000 3.784250 2.318686 3.626390 1.495769 4.329227 4.615536 0.000000 9.183125 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0.00172 -0.00550 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22406 0.97367 1.01238 1.08083 0.92212 1.79541 1.80236 1.79076 0.22809 0.22775 0.22828 0.82807 0.91436 0.77147 0.81463 0.96799 0.69529 1.13230 0.85935 0.94364 0.90231 0.99415 1.16258 1.29063 0.18228 0.35653 0.45802 1.17443 0.81402 0.78115 0.26399 0.77546 0.94562 0.83161 -0.05843 -0.06249 0.15523 1.17437 0.81412 0.74963 0.64014 0.82006 0.83553 0.95570 0.07119 0.09540 0.17744 1.17427 0.81417 0.74758 0.50264 0.93220 0.90288 0.82625 0.05184 0.15931 0.26159 1.17432 0.81410 0.75096 0.53460 0.92564 0.90767 0.80807 0.06077 0.18322 0.23578 1.17444 0.81401 0.76134 0.48555 0.90906 0.92406 0.76569 0.01769 0.14659 0.22396 1.17439 0.81410 0.75524 0.52046 0.91829 0.91703 0.78165 0.00101 0.11601 0.22204 1.17440 0.81414 0.75794 0.50099 0.92879 0.91099 0.77750 0.01850 0.09653 0.21489 1.17436 0.81418 0.75266 0.51425 0.94089 0.89172 0.79877 0.15399 0.01026 0.21114 1.17440 0.81417 0.75475 0.44019 0.90452 0.91847 0.78871 -0.05071 0.11017 0.23631 1.17433 0.81413 0.72914 0.81924 0.85316 0.96099 0.83200 0.12371 0.25325 0.13253 0.51190 0.26043 0.51310 0.26050 0.52106 0.22648 0.51502 0.22834 0.50972 0.22295 0.51895 0.25413 0.51890 0.25070 0.51962 0.24863 0.51532 0.23012 0.50823 0.22472 0.50579 0.22726 -1.0309 0.9364 -0.9847 1.7056 -85.3165 -71.7631 -81.0921 -0.6705 -8.2479 3.2004 -5.9259 7.6275 -1.7016 -0.6705 -8.2479 3.2004 -255.5525 -32.2480 -1.3480 -47.3086 -24.0046 -43.0888 -35.4965 -10.6626 -2.4340 -8.7161 -6431.2740 -351.7593 -215.7978 -195.0593 -350.9828 -145.6326 -40.3529 -121.3689 -60.1907 -1013.6593 -1058.9769 -96.0548 10.3918 -43.2017 -47.1345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203774 0.000000 7.471293 1.408154 0.000000 5.050472 1.477058 2.464166 0.000000 7.868875 2.500375 1.417309 2.892008 0.000000 8.584245 2.384896 1.417523 3.736247 2.459714 0.000000 3.814701 2.398296 3.714428 1.503086 4.367909 4.772667 0.000000 9.272824 3.765651 2.442982 4.306332 1.415304 2.824362 5.774817 0.000000 9.877757 3.688085 2.443358 4.906045 2.831760 1.408283 6.080417 2.441257 0.000000 10.194695 4.235896 2.831013 5.145179 2.458844 2.454000 6.511362 1.411440 1.417416 0.000000 2.810504 3.547563 4.823474 2.526537 5.356712 5.903741 1.358875 6.763701 7.197043 7.576750 0.000000 1.920173 4.781493 6.137388 3.915082 6.785134 7.097222 2.511184 8.194720 8.448069 8.941712 1.492184 0.000000 5.317072 2.116494 2.711905 1.112036 2.786935 4.030608 2.158819 4.133249 5.047329 5.098810 3.199348 4.503129 0.000000 5.208385 2.134069 2.788494 1.108754 2.880992 4.109715 2.168871 4.237908 5.143661 5.205840 2.672301 4.162377 1.803378 0.000000 7.258410 2.793808 2.195783 2.586888 1.094152 3.458950 4.076751 2.172947 3.925776 3.442696 4.923192 6.385775 2.304120 2.377661 0.000000 8.529182 2.560408 2.167196 4.033597 3.440713 1.094431 4.765738 3.918547 2.190261 3.455155 5.882418 6.912307 4.472855 4.533649 4.351938 0.000000 4.068926 2.654472 3.991867 2.212529 4.829592 4.847456 1.098602 6.185694 6.195419 6.775757 2.137105 2.753705 2.620794 3.122401 4.689569 4.670645 0.000000 9.743921 4.662770 3.432938 4.957124 2.171033 3.920298 6.456489 1.095950 3.437245 2.177266 7.361714 8.824550 4.654064 4.756103 2.485978 5.014426 6.944936 0.000000 10.751298 4.551697 3.433769 5.866653 3.927479 2.167401 6.938869 3.436497 1.095732 2.183117 8.061152 9.241156 6.050302 6.144908 5.021507 2.519649 6.961024 4.346621 0.000000 11.262196 5.330476 3.925924 6.217811 3.450428 3.445721 7.599851 2.180041 2.185424 1.094911 8.655019 10.030299 6.124269 6.234782 4.343865 4.363249 7.861496 2.512730 2.519593 0.000000 3.140215 3.894453 4.998418 2.763888 5.319662 6.162499 2.133188 6.683101 7.362558 7.596704 1.098601 2.212787 3.451980 2.447049 4.767338 6.272689 3.112068 7.174619 8.275541 8.640841 0.000000 2.449074 4.837968 6.236021 4.180512 7.030777 7.065772 2.678268 8.427950 8.451926 9.065494 2.174657 1.099400 4.702040 4.675355 6.744417 6.758189 2.458532 9.134095 9.174394 10.160042 3.131033 0.000000 2.421529 5.375258 6.714091 4.622862 7.399524 7.602270 3.315882 8.785509 8.950552 9.487454 2.173989 1.099888 5.351049 4.703704 7.035140 7.360619 3.632582 9.429232 9.702845 10.568234 2.545413 1.813156 0.000000 3.6553718 0.2101400 0.2009545 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= 142 142 142 142 142 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 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= 4851 NPrTT= 24155 LenC2= 4250 LenP2D= 14258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -922.014120922312 -922.075791468585 -0.061670546273 -922.181762470615 -0.105971002030 -922.182266928614 -0.000504457999 -922.198098659780 -0.015831731166 -922.198706353395 -0.000607693615 -922.198716616437 -0.000010263042 -922.198732358135 -0.000015741698 -922.198837335699 -0.000104977564 -922.198837276783 0.000000058916 -922.198837457391 -0.000000180608 -922.198837514269 -0.000000056878 -922.198837520676 -0.000000006408 -922.198837520953 -0.000000000276 -922.198837520985 -0.000000000033 -922.198837520981 0.000000000004 -922.198837521 16 9.191281681254e+02 -3.530400072684e+03 1.008440920700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.05576197e-01 3.68390015e-01 -3.87424493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027723720 0.005190281 0.027701438 0.010609238 -0.002331443 -0.001360842 -0.000418980 -0.012124070 -0.005095433 -0.006569418 -0.007002624 -0.002011617 0.001612759 0.002913877 0.001092973 -0.001069920 0.001941249 0.000903893 -0.010198722 -0.000915044 0.000908806 -0.004360599 0.009242077 0.003977714 -0.008354270 -0.008297815 -0.002914859 -0.010600680 0.000110099 0.000620251 0.014416841 0.000780652 -0.003312893 -0.011151111 -0.008574679 -0.029516552 0.001298788 0.004099161 0.001680228 0.002025263 0.004608606 0.001732541 0.004727477 0.005200681 0.001856312 0.003128938 -0.003051413 -0.001428633 0.002518454 -0.000762701 0.000371641 -0.001683901 0.003307983 0.001440242 -0.002322789 -0.002990116 -0.001095219 -0.005706157 0.000808184 0.000616623 -0.002369063 0.004095073 0.000112754 -0.003226543 0.004610254 -0.000160923 -0.000029323 -0.000858272 0.003881555 0.029516552 0.007623471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.210175533682 -922.210194578133 -0.000019044451 -922.210194400363 0.000000177770 -922.210194728189 -0.000000327826 -922.210194739693 -0.000000011505 -922.210194746853 -0.000000007160 -922.210194747051 -0.000000000198 -922.210194747075 -0.000000000024 -922.210194747096 -0.000000000021 -922.210194747 9 9.185199645744e+02 -3.508747022548e+03 9.979892652140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -100.683604 -18.795767 -9.969518 -9.967282 -9.964794 -9.931076 -9.930181 -9.911340 -9.909975 -9.909816 -9.905161 -9.903326 -9.162081 -6.987919 -6.974337 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1.465879 1.385651 1.359752 1.542081 1.983219 1.683057 1.514421 1.552341 1.849896 1.635582 1.866462 1.939438 1.759782 2.328572 2.205033 1.528729 1.933520 1.602776 2.468847 2.931867 2.389342 2.202097 2.910601 3.308846 2.098914 2.178555 2.070102 3.044231 3.170122 3.191972 2.671673 2.917014 2.755780 2.890129 2.949466 2.902269 2.996427 2.911527 3.165116 2.961120 3.011958 3.004472 2.785103 2.662773 2.610586 2.729608 2.817003 2.524922 2.658068 2.721819 2.686025 2.704343 2.828192 2.925436 5.386126 16.521789 16.522316 16.564962 34.746086 57.408923 57.403680 57.403444 57.406844 57.406044 57.383515 57.392399 57.395554 57.392308 57.381250 105.841789 561.674292 9.185199645744D+02 PT1354.700S 2018-02-20T01:07:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O C C C C C C C C C C H H H H H H H H H H H -0.021353 -0.281780 0.379416 -0.333573 -0.372739 -0.395145 -0.222388 -0.220232 -0.194677 -0.262210 -0.090970 -0.692470 0.227668 0.226394 0.252463 0.256643 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0.65468 0.27900 0.27752 0.07072 0.33831 -0.05375 0.12721 0.15725 -0.11571 0.10059 -0.01891 -0.00450 -0.07109 0.07868 -0.07192 -0.01567 -0.11203 -0.00434 -0.00609 -0.00153 -0.00624 0.00757 -0.00205 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97400 1.01265 1.08081 0.93100 1.79403 1.79833 1.79479 0.22874 0.22834 0.22856 0.80387 0.85968 0.81551 0.83361 0.90599 0.82358 1.13236 0.85932 0.94628 0.91054 0.97541 1.18407 1.26357 0.19122 0.37902 0.43004 1.17448 0.81406 0.77869 0.29395 0.76368 0.91892 0.84450 -0.05419 -0.01968 0.12314 1.17438 0.81415 0.74658 0.65612 0.82189 0.85474 0.92467 0.06962 0.12678 0.16628 1.17432 0.81419 0.74756 0.51928 0.92506 0.88270 0.82955 0.04425 0.16657 0.24614 1.17435 0.81414 0.75047 0.54471 0.91547 0.89073 0.81999 0.04774 0.18659 0.22822 1.17447 0.81404 0.76352 0.47369 0.89403 0.91826 0.76429 0.02267 0.13187 0.19837 1.17442 0.81412 0.75495 0.53404 0.90996 0.89194 0.79764 0.00147 0.13651 0.20889 1.17443 0.81417 0.75761 0.51345 0.91910 0.88577 0.79465 0.02588 0.11041 0.20107 1.17439 0.81421 0.75273 0.52673 0.93507 0.87087 0.80558 0.14874 0.04372 0.18355 1.17446 0.81418 0.76086 0.44539 0.88544 0.91767 0.78298 -0.03056 0.13009 0.20843 1.17445 0.81411 0.73401 0.81740 0.82929 0.90402 0.85796 0.11505 0.21342 0.19783 0.50934 0.27227 0.51299 0.26678 0.51708 0.23666 0.51177 0.23845 0.51212 0.24035 0.51607 0.25988 0.51588 0.25607 0.51564 0.25569 0.51331 0.24232 0.51047 0.22450 0.50847 0.21818 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 Cl O C C C C C C C C C C H H H H H H H H H H H -0.081348 -0.271817 0.362459 -0.355214 -0.349627 -0.372417 -0.155207 -0.223954 -0.196532 -0.255593 -0.088933 -0.657536 0.218394 0.220227 0.246258 0.249781 0.247526 0.224055 0.228051 0.228672 0.244377 0.265029 0.273348 0.00000 -5.57904167e-01 5.89799523e-02 -2.02638304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4181 0.1499 -0.5151 1.5161 -87.5180 -74.0481 -79.4906 -5.4293 -7.0490 2.0310 -7.1658 6.3041 0.8616 -5.4293 -7.0490 2.0310 -286.1833 -52.6900 10.5718 -51.3563 -56.3488 -38.0397 -34.9997 -16.8730 1.6138 -17.6004 -6746.5661 -395.5098 -224.6471 -481.5395 -251.6281 -287.5056 -57.7589 -68.8633 -71.6009 -1083.9393 -1063.7956 -96.9792 1.3260 -21.0698 -85.7047 0 -922.2101947 5.156E-9 5.946E-5 -5.3275602,4.6869786,0.6405816,-4.0365296,-5.2407469,1.509984 C01 [X(C10H11Cl1O1)] -0.5579042 0.05898 -0.2026383 @ 0.000120574 0.000117655 0.000131153 0.000057186 0.000026628 0.000032324 -0.000109573 0.000023696 -0.000016446 0.000038415 -0.000059824 -0.000132008 0.000006103 -0.000003053 0.000024174 0.000067889 0.000006259 -0.000013609 -0.000000300 0.000004171 0.000006470 0.000020790 -0.000001648 0.000017059 -0.000035320 0.000018493 0.000030543 0.000003687 -0.000037567 -0.000026132 0.000028239 0.000049359 0.000097303 -0.000230581 -0.000122656 -0.000225262 0.000060292 -0.000012157 0.000056129 -0.000027783 -0.000017850 0.000014037 -0.000018753 -0.000001266 -0.000021317 -0.000013502 0.000008624 -0.000008644 -0.000041333 -0.000003155 -0.000007869 -0.000003931 -0.000012165 0.000000574 0.000005411 0.000000712 -0.000005875 0.000004982 -0.000000743 0.000001829 0.000007866 -0.000014291 -0.000002380 0.000032004 0.000023950 0.000035896 0.000027635 0.000006826 0.000012050 171.55939999999998 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000260194 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29219.inp" -scrdir="/scratch/" chk=000260194-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 000260194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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| 0.000235 0.000067 0.046108 0.017409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.718621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.0276405157 150 344 150 48 48 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 0 171.55939999999998 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203774 0.000000 7.471292 1.408153 0.000000 5.050471 1.477058 2.464166 0.000000 7.868874 2.500375 1.417309 2.892007 0.000000 8.584244 2.384896 1.417522 3.736246 2.459714 0.000000 3.814700 2.398296 3.714428 1.503086 4.367909 4.772667 0.000000 9.272823 3.765650 2.442983 4.306332 1.415303 2.824361 5.774816 0.000000 9.877757 3.688085 2.443358 4.906045 2.831760 1.408283 6.080417 2.441256 0.000000 10.194695 4.235896 2.831013 5.145178 2.458843 2.454000 6.511361 1.411440 1.417416 0.000000 2.810504 3.547563 4.823473 2.526537 5.356712 5.903741 1.358874 6.763700 7.197043 7.576749 0.000000 1.920172 4.781493 6.137388 3.915082 6.785134 7.097222 2.511184 8.194719 8.448069 8.941712 1.492184 0.000000 5.317072 2.116493 2.711905 1.112036 2.786934 4.030607 2.158819 4.133249 5.047329 5.098810 3.199347 4.503128 0.000000 5.208385 2.134069 2.788494 1.108754 2.880991 4.109714 2.168871 4.237907 5.143660 5.205839 2.672301 4.162378 1.803378 0.000000 7.258410 2.793808 2.195783 2.586887 1.094152 3.458950 4.076751 2.172947 3.925776 3.442695 4.923192 6.385775 2.304120 2.377661 0.000000 8.529182 2.560407 2.167196 4.033596 3.440713 1.094431 4.765738 3.918547 2.190262 3.455155 5.882418 6.912307 4.472854 4.533649 4.351938 0.000000 4.068925 2.654472 3.991867 2.212529 4.829593 4.847456 1.098602 6.185694 6.195420 6.775757 2.137105 2.753705 2.620794 3.122401 4.689570 4.670645 0.000000 9.743921 4.662770 3.432938 4.957124 2.171033 3.920298 6.456489 1.095951 3.437245 2.177265 7.361714 8.824550 4.654065 4.756103 2.485978 5.014427 6.944937 0.000000 10.751297 4.551697 3.433768 5.866652 3.927479 2.167401 6.938869 3.436497 1.095732 2.183118 8.061151 9.241156 6.050301 6.144907 5.021507 2.519649 6.961024 4.346621 0.000000 11.262196 5.330477 3.925925 6.217811 3.450428 3.445721 7.599851 2.180041 2.185423 1.094911 8.655019 10.030299 6.124269 6.234782 4.343865 4.363250 7.861496 2.512730 2.519594 0.000000 3.140214 3.894453 4.998418 2.763888 5.319662 6.162498 2.133188 6.683100 7.362558 7.596703 1.098601 2.212787 3.451980 2.447050 4.767338 6.272689 3.112068 7.174620 8.275541 8.640842 0.000000 2.449074 4.837968 6.236021 4.180512 7.030776 7.065771 2.678267 8.427949 8.451926 9.065493 2.174657 1.099400 4.702039 4.675355 6.744416 6.758189 2.458531 9.134095 9.174394 10.160042 3.131033 0.000000 2.421528 5.375258 6.714091 4.622862 7.399524 7.602270 3.315882 8.785509 8.950552 9.487453 2.173989 1.099888 5.351049 4.703704 7.035140 7.360619 3.632581 9.429232 9.702845 10.568234 2.545413 1.813155 0.000000 C10H11ClO 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 0 171.55939999999998 AuxInfo=1/0/N:10,8,9,11,7,5,6,12,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:23ClOC3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5;s6;s8s9;s7;s1s11;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.6553725 0.2101401 0.2009545 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= 4851 NPrTT= 24155 LenC2= 4250 LenP2D= 14258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -922.037642229634 -922.089449257428 -0.051807027794 -922.191479242907 -0.102029985479 -922.196103262779 -0.004624019872 -922.209272773432 -0.013169510653 -922.210095323460 -0.000822550028 -922.210105957293 -0.000010633833 -922.210121230484 -0.000015273192 -922.210211832948 -0.000090602463 -922.210211774830 0.000000058118 -922.210211916946 -0.000000142115 -922.210211993360 -0.000000076414 -922.210212001905 -0.000000008545 -922.210212002152 -0.000000000247 -922.210212002204 -0.000000000052 -922.210212002210 -0.000000000006 -922.210212002 16 9.185198751039e+02 -3.508746903043e+03 9.979891754208e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 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= 6.80D-15 1.39D-09 XBig12= 3.43D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 8.51D+01 1.70D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 2.94D-01 9.13D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 8.18D-05 1.08D-03. 43 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 2.26D-08 2.19D-05. 3 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.51D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 6.92D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.773 -4.914 108.811 -3.733 2.133 63.882 318.544 -14.957 217.322 -12.100 6.604 103.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.600S 2018-02-20T01:10:44.000+01:00 -100.68360 -18.79576 -9.96952 -9.96729 -9.96479 -9.93108 -9.93018 -9.91135 -9.90998 -9.90982 -9.90517 -9.90333 -9.16208 -6.98792 -6.97434 -6.97404 -0.97092 -0.77911 -0.77323 -0.73391 -0.68531 -0.67853 -0.65011 -0.59475 -0.55271 -0.53604 -0.52227 -0.48680 -0.44484 -0.44179 -0.43681 -0.41289 -0.39647 -0.39346 -0.38065 -0.37667 -0.35680 -0.34257 -0.33746 -0.32511 -0.31551 -0.28640 -0.28131 -0.25935 -0.24996 -0.24335 -0.22944 -0.19697 -0.07548 -0.04066 -0.02850 -0.00300 0.05481 0.07922 0.08678 0.10067 0.10377 0.11249 0.12098 0.13106 0.14038 0.14821 0.15750 0.16475 0.16731 0.17530 0.19444 0.21337 0.23060 0.24330 0.24930 0.25296 0.26495 0.26875 0.28031 0.28441 0.30246 0.31088 0.31906 0.32786 0.33403 0.34610 0.35501 0.35822 0.36808 0.38055 0.38229 0.39412 0.40014 0.41253 0.41680 0.42345 0.43528 0.43919 0.45433 0.47907 0.49040 0.51060 0.55159 0.56606 0.60068 0.61187 0.62062 0.63409 0.64939 0.65368 0.70451 0.71386 0.72408 0.77203 0.81089 0.83887 0.86028 0.89871 0.89887 0.90919 0.93791 0.95079 0.96354 0.99466 1.03926 1.05741 1.06307 1.08206 1.11476 1.15062 1.17297 1.21364 1.27785 1.27990 1.30891 1.34065 1.48476 1.78887 5.90297 5.90886 5.92370 8.63521 22.27213 22.36803 22.52224 22.52975 22.55094 22.57701 22.62761 22.66667 22.69329 22.76700 41.55824 217.50481 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 Cl O C C C C C C C C C C H H H H H H H H H H H -0.081319 -0.271800 0.362454 -0.355270 -0.349621 -0.372475 -0.155212 -0.223944 -0.196544 -0.255607 -0.088968 -0.657541 0.218399 0.220263 0.246264 0.249804 0.247524 0.224074 0.228053 0.228688 0.244402 0.265020 0.273353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.081319 -0.271800 0.362454 0.083392 -0.103357 -0.122671 0.092312 0.000130 0.031509 -0.026918 0.155435 -0.119168 0.00000 5.55238105e-01 -6.04746616e-03 2.17172869e-01 1.98773030e+02 -4.91432692e+00 1.08810724e+02 -3.73345819e+00 2.13302410e+00 6.38823570e+01 -3.8168 -0.0015 0.0002 0.0020 2.5530 14.2390 24.6955 48.6159 52.3170 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 24.6923 48.5693 52.3114 88.2902 113.6679 178.5428 226.6767 240.5979 291.6356 365.1131 412.4334 415.2274 502.7603 510.2349 573.8818 610.3813 627.6647 692.1721 758.2576 782.9679 810.6909 824.2604 889.3843 907.5410 956.5116 961.2041 979.6657 983.2691 985.7070 989.3665 1022.9895 1083.4413 1085.2504 1117.0190 1157.8562 1167.5536 1179.6433 1208.1188 1212.3276 1244.5732 1290.4354 1302.5185 1315.0701 1363.6373 1389.4664 1443.5454 1454.8675 1466.5284 1480.9742 1591.9348 1611.5430 1684.7058 2938.2554 3009.1716 3060.3699 3112.7649 3121.5428 3128.4596 3136.9246 3147.6194 3154.1937 3162.6592 3172.8128 5.7987 6.4629 3.8922 4.1124 4.3949 3.9663 4.2812 2.9897 2.2450 4.8047 2.9698 4.5667 2.8810 3.5495 6.8990 6.4212 4.7630 2.0379 1.6658 4.5182 1.5716 1.3017 1.4470 1.6197 5.1437 1.4142 2.3514 1.3892 2.6425 1.1994 2.0629 1.5199 1.3643 3.5009 1.3816 1.0897 1.2003 1.2490 2.9648 1.1485 1.2672 1.2383 1.3306 1.4737 5.5615 2.3386 1.1256 1.2323 1.8575 6.4292 6.2850 6.3570 1.0583 1.1024 1.0569 1.0958 1.0890 1.0847 1.0888 1.1097 1.0923 1.0958 1.1007 0.0021 0.0090 0.0063 0.0189 0.0335 0.0745 0.1296 0.1020 0.1125 0.3774 0.2976 0.4639 0.4291 0.5445 1.3387 1.4095 1.1056 0.5753 0.5643 1.6320 0.6086 0.5211 0.6744 0.7860 2.7727 0.7698 1.3296 0.7914 1.5127 0.6917 1.2719 1.0512 0.9467 2.5737 1.0913 0.8752 0.9841 1.0741 2.5674 1.0482 1.2433 1.2378 1.3558 1.6146 6.3261 2.8713 1.4037 1.5615 2.4003 9.5997 9.6169 10.6305 5.3832 5.8816 5.8324 6.2556 6.2519 6.2549 6.3128 6.4777 6.4029 6.4580 6.5284 0.9513 1.7621 2.4487 1.5814 3.2471 4.1150 1.0407 0.2036 3.4395 10.5270 0.3777 6.1916 11.7687 2.3122 34.3823 0.4290 40.1980 34.3211 88.9779 14.3955 10.4459 1.1967 8.7157 5.7852 65.1337 4.3363 14.4414 0.8895 41.1423 38.5954 20.7982 13.9929 1.5609 19.7518 27.8905 10.9526 57.0642 2.0487 250.6815 12.6038 1.0990 2.4543 1.4278 34.2429 26.8793 3.5508 9.0360 56.7407 62.5145 29.9608 79.9855 3.5445 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