Gaussian 09 GINC-KIMIK2031 CBGUSER 000129820 EM64L-G09RevD.01 5-Jul-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 309.4042999999999 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9527.inp" -scrdir="/scratch/" chk=000129820.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 32 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 8 8 9 10 11 12 14 14 14 9 10 11 12 13 7 8 14 9 10 12 11 13 13 15 16 17 1.7437 1.7442 1.7439 1.7439 1.7439 1.4956 1.821 1.8091 1.3948 1.3949 1.3948 1.3949 1.395 1.395 1.0925 1.0918 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 6 15 15 16 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 15 16 17 16 17 17 105.67 107.5729 96.6491 119.99 120.0034 120.0065 120.1714 119.8342 119.9944 120.1742 119.8237 120.002 120.0442 119.9612 119.9945 120.0427 119.9462 120.011 119.9953 120.0131 119.9916 112.7964 111.1342 106.7319 111.3971 107.4234 107.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 7 7 7 8 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 9 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 9 10 9 10 15 16 17 15 16 17 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 129.6087 -50.3049 -120.0019 60.0845 128.4192 2.493 -113.8377 19.6259 -106.3003 137.369 0.0465 -179.9087 179.9601 0.0048 -0.1061 179.9134 179.9803 -0.0002 0.037 -179.9647 179.9923 -0.0093 -0.0649 -179.9806 179.9156 0.0 0.074 -179.9201 179.9897 -0.0044 0.0133 -179.9925 -179.9851 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 6555 NPrTT= 30187 LenC2= 5400 LenP2D= 16181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.85D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00646 0.01475 0.01989 0.02155 0.02156 0.02156 0.02158 0.02159 0.02166 0.02829 0.07378 0.07891 0.09099 0.12288 0.14168 0.14965 0.16329 0.20444 0.22523 0.24822 0.24937 0.24966 0.24995 0.24999 0.25036 0.25238 0.26942 0.27863 0.28980 0.30794 0.31059 0.31087 0.31097 0.34248 0.34477 0.34568 0.36637 0.42729 0.43409 0.46513 0.46619 0.50473 0.52173 0.60527 RFO step: Lambda=-4.59440966D-07. 1 2 3 0.00249722 0.00000274 0.00000000 0.00000349 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43484 3.40988 3.39788 3.39704 3.39229 3.12221 3.72653 3.65414 2.65657 2.65826 2.66994 2.67737 2.67511 2.67625 2.07846 2.07583 2.07828 1.90609 1.83102 1.66369 2.03145 2.15810 2.08843 2.08743 2.08183 2.11380 2.10774 2.07880 2.09628 2.09953 2.09225 2.09133 2.10595 2.09974 2.07749 2.09456 2.09092 2.09769 1.89074 1.86878 1.83404 1.96473 1.95371 1.94416 2.58331 -0.44819 -1.81797 1.43371 3.00688 0.88367 -1.18545 1.06052 -1.06269 -3.13181 0.16500 -2.99316 -3.08204 0.04299 -0.19927 2.97139 3.05583 -0.05670 -0.01537 3.12298 -3.14045 -0.00209 0.04556 -3.08307 -3.12461 0.02994 0.01855 -3.11749 -3.13595 0.01120 -0.02266 3.11339 3.12216 -0.02497 0.00000 0.00001 -0.00006 -0.00005 -0.00005 0.00009 0.00016 -0.00028 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00006 0.00001 -0.00013 -0.00005 0.00006 -0.00001 0.00004 -0.00007 0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00006 0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00007 -0.00001 0.00005 -0.00006 0.00013 0.00000 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00017 -0.00015 -0.00011 -0.00014 0.00014 0.00049 -0.00129 -0.00012 0.00002 -0.00009 -0.00012 -0.00008 -0.00016 -0.00001 -0.00003 -0.00006 -0.00004 0.00019 -0.00063 -0.00013 0.00036 -0.00007 -0.00002 -0.00005 0.00007 0.00019 -0.00016 -0.00002 0.00004 -0.00009 0.00005 0.00007 -0.00008 0.00000 0.00001 0.00002 -0.00003 -0.00017 -0.00016 0.00056 0.00024 -0.00023 -0.00021 0.00162 -0.00001 0.00157 -0.00007 0.00235 0.00226 0.00232 0.00256 0.00247 0.00254 -0.00147 -0.00148 0.00013 0.00012 0.00202 0.00171 0.00033 0.00003 -0.00026 -0.00023 -0.00024 -0.00021 -0.00018 -0.00038 0.00013 -0.00007 -0.00011 -0.00022 0.00009 -0.00002 0.00008 0.00019 0.00005 0.00016 0.00006 -0.00001 -0.00005 -0.00001 -0.00003 0.00009 0.00053 -0.00053 0.00003 -0.00007 0.00003 0.00012 0.00005 0.00019 0.00005 0.00004 0.00007 0.00060 -0.00035 -0.00042 -0.00006 0.00002 0.00004 0.00020 -0.00026 0.00006 0.00001 0.00000 -0.00002 0.00009 -0.00013 0.00003 -0.00024 0.00030 -0.00006 -0.00021 0.00024 -0.00003 0.00041 0.00022 0.00042 -0.00038 -0.00034 -0.00021 0.00133 0.00136 0.00091 0.00094 -0.00074 -0.00063 -0.00070 -0.00116 -0.00105 -0.00112 -0.00017 -0.00048 -0.00020 -0.00051 0.00019 0.00046 0.00023 0.00050 -0.00003 -0.00007 0.00027 0.00023 -0.00027 0.00005 -0.00054 -0.00022 -0.00013 0.00026 -0.00044 -0.00006 0.00040 0.00001 0.00044 0.00005 0.00014 0.00016 -0.00019 -0.00012 -0.00017 0.00023 0.00103 -0.00183 -0.00009 -0.00004 -0.00006 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00001 0.00055 -0.00016 -0.00105 -0.00019 0.00038 -0.00004 0.00018 -0.00031 0.00013 0.00020 -0.00016 -0.00004 0.00013 -0.00021 0.00008 -0.00017 0.00022 -0.00006 -0.00021 0.00027 -0.00006 0.00024 0.00005 0.00098 -0.00015 -0.00056 -0.00043 0.00295 0.00134 0.00248 0.00087 0.00162 0.00163 0.00162 0.00141 0.00142 0.00141 -0.00164 -0.00195 -0.00007 -0.00039 0.00221 0.00217 0.00056 0.00052 -0.00029 -0.00029 0.00003 0.00002 -0.00045 -0.00034 -0.00041 -0.00029 -0.00024 0.00004 -0.00035 -0.00008 0.00048 0.00020 0.00049 0.00021 3.43499 3.41004 3.39769 3.39692 3.39212 3.12244 3.72756 3.65231 2.65647 2.65822 2.66987 2.67737 2.67508 2.67627 2.07850 2.07585 2.07828 1.90664 1.83086 1.66264 2.03125 2.15849 2.08839 2.08761 2.08152 2.11393 2.10794 2.07864 2.09625 2.09966 2.09204 2.09142 2.10578 2.09997 2.07743 2.09436 2.09118 2.09763 1.89098 1.86883 1.83502 1.96458 1.95315 1.94373 2.58626 -0.44685 -1.81550 1.43459 3.00850 0.88529 -1.18383 1.06193 -1.06127 -3.13040 0.16337 -2.99511 -3.08211 0.04260 -0.19706 2.97356 3.05639 -0.05618 -0.01565 3.12269 -3.14042 -0.00207 0.04511 -3.08341 -3.12502 0.02964 0.01831 -3.11745 -3.13630 0.01112 -0.02218 3.11359 3.12265 -0.02476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000052 0.008496 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.152273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 6 6 8 8 9 10 11 12 14 14 14 9 10 11 12 13 7 8 14 9 10 12 11 13 13 15 16 17 1.8176 1.8044 1.7981 1.7976 1.7951 1.6522 1.972 1.9337 1.4058 1.4067 1.4129 1.4168 1.4156 1.4162 1.0999 1.0985 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 9 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 6 15 15 16 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 14 9 10 10 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 15 16 17 16 17 17 109.211 104.9098 95.3227 116.3934 123.6503 119.6582 119.6009 119.2803 121.1121 120.7646 119.1067 120.1081 120.2942 119.8771 119.8245 120.662 120.3064 119.0313 120.0097 119.8008 120.1887 108.3315 107.073 105.0828 112.5708 111.9393 111.3924 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 14 14 7 7 7 8 8 8 6 6 10 10 6 6 9 9 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 8 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 9 10 9 10 15 16 17 15 16 17 1 12 1 12 2 11 2 11 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 148.0125 -25.6795 -104.1623 82.1458 172.2815 50.6304 -67.9212 60.7634 -60.8876 -179.4392 9.4539 -171.4954 -176.5878 2.4629 -11.4172 170.248 175.0861 -3.2488 -0.8806 178.9337 -179.9343 -0.12 2.6105 -176.6471 -179.0272 1.7152 1.0626 -178.6191 -179.6766 0.6416 -1.2984 178.384 178.8866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.4042999999999 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.441807 0.000000 6.277525 3.135516 0.000000 3.135370 6.277833 5.435373 0.000000 5.433951 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97497 1.00903 1.09653 0.91855 1.80265 1.78316 1.80225 0.22667 0.22846 0.22736 0.92991 0.67941 0.91710 0.87853 0.53702 0.94534 0.74384 1.22399 0.97508 1.00882 1.09867 0.91882 1.79359 1.79226 1.80217 0.22735 0.22763 0.22712 0.81506 0.79652 0.91846 0.70354 0.69576 0.93064 0.74384 1.22400 0.97495 1.00921 1.09742 0.91492 1.80280 1.78291 1.80220 0.22668 0.22853 0.22739 0.93184 0.67574 0.91611 0.87912 0.52897 0.94560 0.74384 1.22400 0.97493 1.00928 1.09714 0.91518 1.79319 1.79250 1.80222 0.22758 0.22763 0.22740 0.80817 0.79934 0.91633 0.71007 0.69720 0.94623 0.74384 1.22400 0.97498 1.00925 1.09834 0.91344 1.78243 1.80323 1.80215 0.22856 0.22660 0.22737 0.66979 0.93781 0.91570 0.51822 0.88252 0.94303 0.74111 1.22722 0.97921 1.00414 1.13903 0.71385 1.79308 1.80740 1.79482 0.21073 0.20796 0.20977 0.64553 0.83556 0.67262 0.34265 0.58587 0.21874 1.13262 0.85909 0.95876 1.05167 1.13829 1.19046 1.04054 0.44659 0.46213 0.36726 1.17427 0.81383 0.73307 0.54504 0.89691 0.90168 0.83910 0.01237 -0.08295 0.26082 1.17431 0.81386 0.73569 0.70257 0.92926 0.82219 0.85286 -0.00690 0.00211 0.23610 1.17431 0.81387 0.73804 0.64911 0.87203 0.88228 0.85094 -0.13765 -0.06210 0.22402 1.17431 0.81387 0.73833 0.64124 0.92615 0.81500 0.86788 -0.07255 -0.03987 0.23452 1.17430 0.81389 0.73800 0.63032 0.87190 0.86826 0.87096 -0.04572 -0.07525 0.23519 1.17431 0.81389 0.73777 0.65287 0.81566 0.92994 0.86103 -0.04601 -0.06429 0.23326 1.17417 0.81423 0.72545 0.79844 0.95380 0.94185 0.86565 0.23969 0.23248 0.13502 0.50502 0.21685 0.50049 0.19526 0.50976 0.21510 0.5012 0.6196 3.6484 3.7344 -125.1449 -121.8224 -122.7621 -2.1161 -12.7531 -0.3672 -1.9018 1.4207 0.4810 -2.1161 -12.7531 -0.3672 -29.9799 -1.3247 1.8791 -18.9797 4.5218 40.5278 -9.5641 1.4400 -2.7337 0.5330 -3467.5276 -2444.0717 -291.2026 -14.5685 -127.8661 3.1145 -0.1433 -8.7825 1.8395 -963.9082 -654.4042 -470.8048 0.4201 4.5113 -5.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.4042999999999 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.575189 0.000000 6.428929 3.202451 0.000000 3.218920 6.431553 5.568115 0.000000 5.567554 5.556367 3.209264 3.215689 0.000000 3.197560 3.438297 5.767394 5.644839 6.577463 0.000000 4.734751 3.052345 5.830271 6.887347 7.279445 1.652201 0.000000 2.793639 2.798474 4.104507 4.111096 4.621695 1.971997 2.960187 0.000000 1.817641 4.101611 4.611912 2.796103 4.094468 2.886124 4.149203 1.405795 0.000000 4.104523 1.804429 2.794740 4.629842 4.105754 2.990286 3.371981 1.406690 2.431479 0.000000 4.631122 2.783964 1.798081 4.112743 2.787174 4.297404 4.728161 2.446551 2.813886 1.416801 0.000000 2.795002 4.635024 4.109325 1.797637 2.784790 4.229066 5.321352 2.454601 1.412871 2.832423 2.454753 0.000000 4.111851 4.105006 2.788002 2.794015 1.795121 4.786150 5.548397 2.826748 2.438011 2.450765 1.415607 1.416209 0.000000 4.020598 3.693687 6.195272 6.387175 7.209340 1.933687 2.848327 2.887107 3.766554 3.612740 4.890051 5.002608 5.467274 0.000000 3.540698 4.324186 6.377155 5.855424 6.964564 2.507328 3.776010 3.001164 3.504377 3.869140 4.957884 4.670645 5.291877 1.099874 0.000000 4.734928 2.949811 5.572378 6.677810 7.000145 2.488583 2.951976 2.983459 4.076955 3.259575 4.515997 5.139134 5.318395 1.098481 1.828621 0.000000 4.707787 4.469730 7.194291 7.339588 8.289997 2.460775 3.065618 3.863442 4.719383 4.609612 5.934993 6.017929 6.534049 1.099777 1.822941 1.815895 0.000000 0.4095384 0.3063549 0.1832390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 6555 NPrTT= 30187 LenC2= 5322 LenP2D= 15842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3040.68295664361 -3039.86800874288 0.814947900728 -3040.64339640838 -0.775387665505 -3040.97944394552 -0.336047537136 -3040.99756827882 -0.018124333299 -3041.01603444700 -0.018466168180 -3041.01683053906 -0.000796092058 -3041.01740754538 -0.000577006320 -3041.01743909141 -0.000031546032 -3041.01746796017 -0.000028868764 -3041.01748319794 -0.000015237763 -3041.01748622410 -0.000003026162 -3041.01765271370 -0.000166489604 -3041.01765310827 -0.000000394572 -3041.01765269361 0.000000414665 -3041.01765325238 -0.000000558767 -3041.01765326925 -0.000000016878 -3041.01765327074 -0.000000001490 -3041.01765327102 -0.000000000281 -3041.01765327100 0.000000000028 -3041.01765327103 -0.000000000031 -3041.01765327103 -0.000000000005 -3041.01765327 22 3.033547183018e+03 -1.054659600355e+04 2.804047138342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97206938e-01 2.43768897e-01 1.43537489e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 16 8 6 6 6 6 6 6 6 1 1 1 -0.008309142 0.030200588 0.000476294 -0.013037868 -0.026887023 -0.001775288 0.007853345 -0.025870457 0.000171177 0.019162307 0.019446311 0.000404595 0.023898552 -0.006035955 0.000362197 0.033028888 0.099780462 0.067997234 -0.066621317 -0.073482785 -0.115080270 0.025173431 -0.004459978 0.008681648 -0.002749305 -0.017262890 -0.000365274 0.006583577 0.011106371 -0.002878081 -0.002721585 0.001720896 -0.000869789 -0.001371225 -0.000611916 -0.001101112 -0.004840334 0.001464669 0.000042489 -0.018474285 -0.007478261 0.044196787 0.003663396 -0.002670545 0.001775240 0.001851457 -0.004145298 -0.005268382 -0.003089893 0.005185809 0.003230535 0.115080270 0.030173744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3041.06402519925 -3041.06429424754 -0.000269048291 -3041.06427634750 0.000017900039 -3041.06429580586 -0.000019458357 -3041.06429639121 -0.000000585346 -3041.06455407508 -0.000257683877 -3041.06455436671 -0.000000291622 -3041.06455411082 0.000000255889 -3041.06455444847 -0.000000337650 -3041.06455445919 -0.000000010727 -3041.06455446406 -0.000000004871 -3041.06455446431 -0.000000000250 -3041.06455446436 -0.000000000043 -3041.06455446441 -0.000000000049 -3041.06455446441 -0.000000000006 -3041.06455446 15 3.031982763065e+03 -1.043081815826e+04 2.747243435643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.01188 -0.02418 -0.03268 0.00662 0.00162 -0.00445 0.01109 0.00620 0.14628 -0.09994 -0.00243 0.05352 0.01022 0.00151 -0.07266 -0.00577 0.03320 -0.14599 0.01248 0.01614 -0.01024 0.00728 0.03229 -0.01817 -0.00001 0.01019 0.00146 0.00119 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22398 0.97516 1.00942 1.09700 0.92383 1.80162 1.78336 1.80198 0.22704 0.22880 0.22760 0.91315 0.67696 0.91101 0.88894 0.58569 0.95145 0.74386 1.22397 0.97528 1.00920 1.10099 0.92042 1.79430 1.79027 1.80223 0.22751 0.22804 0.22742 0.82119 0.76766 0.91577 0.74308 0.69545 0.94810 0.74386 1.22398 0.97516 1.00941 1.09964 0.91648 1.80209 1.78271 1.80213 0.22689 0.22880 0.22753 0.92086 0.66960 0.91364 0.88308 0.55991 0.94878 0.74386 1.22398 0.97515 1.00941 1.09954 0.91623 1.79351 1.79124 1.80218 0.22773 0.22796 0.22752 0.80976 0.78011 0.91438 0.73989 0.70369 0.94882 0.74386 1.22398 0.97516 1.00943 1.10001 0.91558 1.78111 1.80343 1.80238 0.22893 0.22674 0.22749 0.64934 0.93846 0.91710 0.52914 0.90439 0.95127 0.74123 1.22705 0.98163 1.00312 1.14295 0.78899 1.79158 1.80333 1.79391 0.21141 0.20892 0.21054 0.61513 0.77336 0.65147 0.39580 0.57883 0.37443 1.13289 0.85894 0.97993 1.03250 1.05528 1.09407 1.09551 0.43610 0.43026 0.44919 1.17442 0.81388 0.73157 0.56967 0.85235 0.88596 0.81890 0.03765 -0.11704 0.22960 1.17441 0.81392 0.73514 0.71272 0.90768 0.79673 0.84908 -0.11505 0.01043 0.23971 1.17440 0.81393 0.73406 0.72422 0.85550 0.85817 0.84318 -0.08769 -0.00043 0.23502 1.17441 0.81392 0.73796 0.65691 0.90517 0.79668 0.85523 -0.07553 -0.03524 0.23472 1.17440 0.81394 0.73671 0.65648 0.85737 0.84483 0.85857 -0.05388 -0.05517 0.23128 1.17440 0.81394 0.73605 0.68432 0.79208 0.91309 0.85320 -0.03718 -0.08500 0.23089 1.17432 0.81427 0.72946 0.80427 0.94141 0.95559 0.78267 0.23536 0.23765 0.11856 0.50285 0.23547 0.50104 0.20529 0.50370 0.22019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl S O C C C C C C C H H H 0.029157 0.065257 0.065460 0.065023 0.072229 0.706331 -0.564663 0.003042 -0.124791 -0.150380 -0.064225 -0.064551 -0.075793 -0.793551 0.261683 0.293669 0.276102 0.00000 1.38664654e-01 5.08318260e-01 1.30080993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3525 1.2920 3.3063 3.5673 -126.4458 -122.8031 -122.6221 -5.1527 -12.3662 -0.5644 -2.4888 1.1539 1.3349 -5.1527 -12.3662 -0.5644 -37.8085 24.1541 7.7446 -21.6328 26.6431 43.8329 -16.6135 12.0526 1.4352 1.8198 -3763.6675 -2552.6579 -344.4696 -22.4499 -128.9901 46.6350 -147.7534 6.9967 -159.3082 -1033.9378 -706.0295 -496.8744 -53.6334 5.5576 6.2524 0 -3041.0645545 2.863E-9 7.846E-5 -1.8503571,0.8578709,0.9924862,-3.8309112,-9.1939633,-0.4196294 C01 [X(C7H3Cl5O1S1)] 0.1386647 0.5083183 1.3008099 @ 0.000025894 0.000012263 -0.000008730 0.000014674 -0.000026266 -0.000009976 0.000015272 0.000069224 0.000024972 -0.000057520 -0.000006727 -0.000012929 -0.000056530 -0.000020049 0.000011566 -0.000141702 0.000012414 0.000251015 -0.000075661 -0.000058209 -0.000044073 0.000153109 -0.000070485 0.000023992 -0.000038481 -0.000015449 -0.000017448 -0.000037848 0.000027420 0.000022639 0.000025748 -0.000069775 0.000008019 0.000031817 0.000059235 0.000024419 0.000069841 -0.000014469 -0.000011227 0.000119605 0.000109959 -0.000344625 -0.000041023 0.000017580 0.000031382 -0.000001087 -0.000008535 -0.000025997 -0.000006109 -0.000018132 0.000077002 309.4042999999999 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000129820 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H3Cl5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.4042999999999 0 1 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10099.inp" -scrdir="/scratch/" chk=000129820-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 000129820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 35 32 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000334 0.000089 0.022716 0.008872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.5274878659 194 420 194 77 77 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.4042999999999 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.575188 0.000000 6.428928 3.202451 0.000000 3.218920 6.431553 5.568115 0.000000 5.567554 5.556367 3.209263 3.215689 0.000000 3.197560 3.438296 5.767394 5.644839 6.577463 0.000000 4.734751 3.052344 5.830270 6.887346 7.279445 1.652201 0.000000 2.793638 2.798474 4.104507 4.111096 4.621695 1.971998 2.960187 0.000000 1.817640 4.101611 4.611913 2.796102 4.094468 2.886125 4.149203 1.405795 0.000000 4.104523 1.804429 2.794739 4.629841 4.105753 2.990287 3.371981 1.406691 2.431479 0.000000 4.631121 2.783964 1.798081 4.112742 2.787174 4.297404 4.728160 2.446552 2.813887 1.416800 0.000000 2.795002 4.635023 4.109325 1.797636 2.784790 4.229066 5.321352 2.454601 1.412871 2.832422 2.454753 0.000000 4.111851 4.105006 2.788001 2.794014 1.795121 4.786150 5.548397 2.826748 2.438011 2.450765 1.415607 1.416209 0.000000 4.020598 3.693687 6.195272 6.387175 7.209339 1.933687 2.848327 2.887107 3.766553 3.612740 4.890051 5.002608 5.467274 0.000000 3.540698 4.324186 6.377155 5.855424 6.964564 2.507328 3.776010 3.001164 3.504376 3.869140 4.957884 4.670645 5.291877 1.099874 0.000000 4.734928 2.949810 5.572377 6.677810 7.000144 2.488583 2.951976 2.983459 4.076954 3.259575 4.515997 5.139134 5.318395 1.098481 1.828621 0.000000 4.707788 4.469730 7.194290 7.339588 8.289997 2.460775 3.065619 3.863442 4.719383 4.609612 5.934993 6.017929 6.534049 1.099777 1.822942 1.815895 0.000000 C7H3Cl5OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.4042999999999 AuxInfo=1/0/N:14,13,11,12,10,9,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.3/rA:17ClClClClClS3O1C3C3C3C3C3C3CHHH/rB:;;;;;s6;s6;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.4095385 0.3063549 0.1832390 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= 6555 NPrTT= 30187 LenC2= 5322 LenP2D= 15842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -3040.70336940026 -3039.70569709388 0.997672306385 -3040.59027441218 -0.884577318300 -3041.02001624009 -0.429741827909 -3041.03554187386 -0.015525633774 -3041.06114738337 -0.025605509511 -3041.06356740271 -0.002420019337 -3041.06413011961 -0.000562716904 -3041.06416807031 -0.000037950700 -3041.06415947560 0.000008594718 -3041.06415429653 0.000005179066 -3041.06420937773 -0.000055081194 -3041.06420328511 0.000006092620 -3041.06428331448 -0.000080029376 -3041.06428380009 -0.000000485608 -3041.06456153319 -0.000277733099 -3041.06456190917 -0.000000375980 -3041.06456139783 0.000000511343 -3041.06456193242 -0.000000534589 -3041.06456195740 -0.000000024987 -3041.06456195964 -0.000000002236 -3041.06456195983 -0.000000000191 -3041.06456195983 0.000000000000 -3041.06456195986 -0.000000000035 -3041.06456196 24 3.031982721591e+03 -1.043081806636e+04 2.747243294943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739538. IVT= 134128 IEndB= 134128 NGot= 939524096 MDV= 760491899 LenX= 760491899 LenY= 760453822 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= 18915 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182610999. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.67D-14 1.85D-09 XBig12= 5.58D+02 1.05D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.67D-14 1.85D-09 XBig12= 1.40D+02 2.40D+00. 51 vectors produced by pass 2 Test12= 1.67D-14 1.85D-09 XBig12= 1.37D+00 1.97D-01. 51 vectors produced by pass 3 Test12= 1.67D-14 1.85D-09 XBig12= 3.67D-03 7.11D-03. 49 vectors produced by pass 4 Test12= 1.67D-14 1.85D-09 XBig12= 2.61D-06 2.31D-04. 23 vectors produced by pass 5 Test12= 1.67D-14 1.85D-09 XBig12= 6.14D-10 2.44D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.85D-09 XBig12= 8.99D-14 4.75D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.85D-09 XBig12= 3.86D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.346 4.672 182.150 0.070 4.169 76.711 418.759 37.846 387.460 33.757 27.582 150.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.600S Wed Jul 5 03:29:40 2017 -100.74685 -100.74460 -100.74388 -100.74140 -100.73727 -88.22199 -18.75813 -10.02482 -10.02370 -10.02270 -10.02169 -10.02120 -9.98984 -9.94650 -9.22565 -9.22341 -9.22266 -9.22019 -9.21604 -7.81783 -7.05186 -7.05004 -7.04926 -7.04677 -7.04255 -7.03753 -7.03700 -7.03531 -7.03454 -7.03424 -7.03358 -7.03210 -7.03109 -7.02806 -7.02690 -5.83854 -5.83683 -5.83025 -0.91475 -0.89230 -0.85030 -0.83858 -0.80873 -0.79952 -0.77929 -0.73349 -0.69937 -0.69397 -0.62392 -0.58590 -0.57730 -0.51341 -0.49046 -0.44973 -0.43934 -0.43513 -0.43331 -0.41983 -0.41232 -0.40044 -0.39594 -0.37804 -0.36919 -0.35374 -0.34186 -0.32291 -0.32053 -0.31959 -0.31490 -0.30533 -0.29432 -0.29416 -0.27780 -0.25830 -0.24928 -0.23490 -0.20810 -0.12275 -0.10109 -0.09529 -0.06361 -0.05903 -0.03912 -0.03452 -0.02697 0.00132 0.00867 0.04245 0.08923 0.12232 0.13892 0.17498 0.17842 0.20709 0.20894 0.21152 0.23165 0.24176 0.24459 0.30612 0.31029 0.31574 0.32149 0.33313 0.33608 0.33849 0.34824 0.35818 0.37869 0.38609 0.40138 0.43433 0.44527 0.44863 0.46939 0.47647 0.48495 0.50765 0.52320 0.55902 0.57321 0.58236 0.58955 0.61894 0.62795 0.63744 0.64577 0.65665 0.66284 0.68117 0.69055 0.70023 0.71074 0.71726 0.74588 0.76190 0.76814 0.80490 0.82076 0.85061 0.88687 0.89792 0.91033 0.93921 0.94381 0.96896 1.00113 1.02755 1.06168 1.08407 1.10331 1.11763 1.17490 1.21332 1.26755 1.39241 5.05353 5.08775 5.11443 5.80218 5.80804 5.83053 5.83449 5.83847 5.85090 5.86088 5.86567 5.87477 5.87774 5.88575 5.89187 5.89594 5.93380 5.98779 7.39659 8.61415 8.77423 8.84756 8.90549 8.93790 22.17208 22.49109 22.49968 22.51661 22.61200 22.61990 22.75142 41.40498 191.65063 217.48577 217.67628 217.75783 217.82564 217.85250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl S O C C C C C C C H H H 0.029195 0.065208 0.065475 0.064984 0.072231 0.706378 -0.564673 0.003023 -0.124874 -0.150318 -0.064262 -0.064446 -0.075802 -0.793555 0.261677 0.293667 0.276093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl S O C C C C C C C 0.029195 0.065208 0.065475 0.064984 0.072231 0.706378 -0.564673 0.003023 -0.124874 -0.150318 -0.064262 -0.064446 -0.075802 0.037881 0.00000 8.74878381e-02 6.86267988e-01 1.22112606e+00 2.12345578e+02 4.67201132e+00 1.82149972e+02 7.00654433e-02 4.16946298e+00 7.67110174e+01 -0.2770 -0.0030 -0.0026 -0.0020 3.6882 5.8157 43.7851 45.7401 64.5616 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 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 43.7674 45.7351 64.5604 79.6383 130.9254 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