Gaussian 09 GINC-KIMIK2021 CBGUSER 000102902 EM64L-G09RevD.01 30-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 182.99099999999993 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20678.inp" -scrdir="/scratch/" chk=000102902.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 000102902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.7925 1.7464 1.2275 1.4917 1.3948 1.3949 1.5276 1.096 1.3949 1.0868 1.3948 1.0848 1.3948 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 120.0015 119.9983 120.0002 110.5546 108.6339 105.0934 113.5036 110.3338 108.3516 120.0013 120.7518 119.2468 120.0001 122.4354 117.5563 119.9955 120.0034 120.0011 119.9971 120.037 119.9655 120.0058 119.9992 119.995 124.8407 111.7021 123.4353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 11 12 1 11 12 8 13 8 13 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 87.623 -150.0204 -28.1965 -92.3573 29.9992 151.8231 -179.9731 -0.0637 0.0072 179.9167 179.9803 1.0502 0.0 -178.9302 -144.0383 37.5904 92.5476 -85.8237 -30.3739 151.2548 -0.0115 179.9557 -179.9223 0.0449 -0.0029 -179.7605 178.9786 -0.779 0.0086 179.9425 -179.9587 -0.0247 -0.0014 -179.9353 179.7564 -0.1775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 3741 NPrTT= 18392 LenC2= 3443 LenP2D= 11730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.33D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00176 0.01729 0.02145 0.02155 0.02157 0.02157 0.02157 0.02161 0.02177 0.02226 0.04496 0.04889 0.07011 0.10412 0.11655 0.15944 0.15996 0.16002 0.16019 0.16438 0.18220 0.21758 0.22007 0.22158 0.23090 0.23651 0.25161 0.26556 0.27498 0.30651 0.34215 0.35070 0.35204 0.35264 0.35272 0.35419 0.37413 0.42305 0.42604 0.46431 0.46610 0.46676 0.54283 0.94186 RFO step: Lambda=-1.58093882D-08. 1 2 3 0.00147613 0.00000192 0.00000000 0.00000179 0.00000012 0.00000012 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 D35 D36 3.61148 3.61560 2.30373 2.85996 2.67764 2.68159 2.88234 2.07567 2.66773 2.07158 2.66446 2.07087 2.67174 2.06945 2.67472 2.06950 2.07001 2.07940 2.11274 2.09098 1.93877 1.88735 1.82140 1.95415 1.94936 1.90723 2.09635 2.09194 2.09489 2.09279 2.09573 2.09460 2.09480 2.09160 2.09678 2.09828 2.09074 2.09416 2.09316 2.09499 2.09504 2.10532 1.88812 2.28878 1.86500 -2.30610 -0.16071 -1.26463 0.84744 2.99284 -3.13147 0.01155 -0.00168 3.14134 3.13087 0.00129 0.00131 -3.12827 -2.66148 0.52824 1.48014 -1.61332 -0.68895 2.50077 0.00063 -3.14112 3.14080 -0.00096 0.00012 -3.14071 3.12970 -0.01113 0.00080 -3.14112 -3.14063 0.00064 -0.00118 3.14074 3.13966 -0.00161 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00014 0.00002 -0.00001 -0.00001 -0.00005 0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00010 -0.00014 0.00011 -0.00026 -0.00004 0.00025 -0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00007 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00024 -0.00028 0.00106 0.00077 0.00088 0.00080 0.00051 0.00062 -0.00015 -0.00019 0.00010 0.00006 0.00014 0.00011 -0.00012 -0.00015 0.00227 0.00246 0.00240 0.00259 0.00245 0.00264 -0.00005 -0.00003 -0.00001 0.00000 0.00009 0.00006 0.00011 0.00008 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00016 0.00003 0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00005 -0.00011 0.00003 0.00008 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00037 0.00036 0.00043 0.00043 0.00042 0.00049 -0.00003 0.00001 -0.00009 -0.00004 -0.00002 0.00002 0.00003 0.00007 0.00042 0.00062 0.00038 0.00058 0.00026 0.00046 0.00017 0.00004 0.00012 0.00000 -0.00006 0.00002 -0.00010 -0.00001 -0.00019 -0.00009 -0.00007 0.00004 0.00014 0.00003 0.00005 -0.00005 -0.00007 -0.00011 0.00002 -0.00007 -0.00003 -0.00002 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00019 0.00000 -0.00022 0.00005 0.00024 0.00001 0.00003 -0.00003 0.00000 0.00008 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00006 0.00020 -0.00027 0.00143 0.00113 0.00130 0.00123 0.00093 0.00110 -0.00019 -0.00018 0.00001 0.00002 0.00012 0.00013 -0.00008 -0.00007 0.00269 0.00308 0.00278 0.00318 0.00271 0.00310 0.00012 0.00001 0.00011 0.00000 0.00003 0.00008 0.00002 0.00007 -0.00018 -0.00006 -0.00007 0.00005 0.00011 -0.00002 0.00005 -0.00007 3.61141 3.61549 2.30374 2.85989 2.67761 2.68158 2.88237 2.07560 2.66772 2.07156 2.66445 2.07085 2.67171 2.06943 2.67471 2.06949 2.07000 2.07941 2.11273 2.09098 1.93891 1.88717 1.82141 1.95393 1.94941 1.90746 2.09636 2.09196 2.09486 2.09279 2.09581 2.09452 2.09480 2.09162 2.09676 2.09828 2.09074 2.09417 2.09316 2.09497 2.09506 2.10538 1.88832 2.28851 1.86643 -2.30497 -0.15940 -1.26341 0.84837 2.99394 -3.13166 0.01137 -0.00167 3.14136 3.13098 0.00142 0.00122 -3.12834 -2.65879 0.53132 1.48293 -1.61015 -0.68624 2.50387 0.00075 -3.14111 3.14091 -0.00095 0.00015 -3.14063 3.12972 -0.01106 0.00062 -3.14117 -3.14070 0.00069 -0.00107 3.14072 3.13971 -0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.006530 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.491756e-08 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 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.9111 1.9133 1.2191 1.5134 1.4169 1.419 1.5253 1.0984 1.4117 1.0962 1.41 1.0959 1.4138 1.0951 1.4154 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 119.1409 121.0511 119.8045 111.0835 108.1374 104.3587 111.9647 111.6904 109.276 120.1122 119.8591 120.0286 119.9082 120.0763 120.012 120.0233 119.8401 120.1366 120.2227 119.7907 119.9866 119.929 120.0342 120.0368 120.6259 108.1816 131.1373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 11 12 1 11 12 8 13 8 13 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 106.8569 -132.1299 -9.2078 -72.4582 48.555 171.4772 -179.4202 0.6615 -0.0965 179.9852 179.3854 0.074 0.0748 -179.2365 -152.4916 30.2659 84.8059 -92.4367 -39.4738 143.2837 0.0362 -179.9729 179.9543 -0.0548 0.007 -179.9496 179.3188 -0.6378 0.0458 -179.9728 -179.945 0.0364 -0.0674 179.9511 179.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.99099999999993 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.185711 0.000000 2.981047 2.646829 0.000000 2.704769 3.516332 3.248030 0.000000 1.792485 2.712235 2.430308 1.491707 0.000000 3.471580 4.454882 4.607779 1.394846 2.500316 0.000000 3.519456 3.942101 3.190830 1.394852 2.500280 2.415952 0.000000 4.675350 5.523082 5.616596 2.416021 3.782162 1.394917 2.789762 0.000000 4.710991 5.118311 4.527140 2.415948 3.782062 2.789704 1.394844 2.415991 0.000000 5.189313 5.803323 5.583629 2.789657 4.281364 2.415886 2.415948 1.394771 1.394894 0.000000 2.701162 1.746368 1.227456 2.525111 1.527574 3.766146 2.884630 4.892586 4.251311 5.087361 0.000000 2.331808 2.672992 3.239923 2.136029 1.095996 2.632881 3.362842 4.006033 4.519317 4.774230 2.142180 0.000000 3.520702 4.658143 5.084858 2.162664 2.720094 1.086840 3.405883 2.146723 3.876476 3.395682 4.121530 2.440927 0.000000 3.624085 3.778038 2.505415 2.178455 2.748468 3.414691 1.084835 3.873790 2.126618 3.381873 2.588932 3.740003 4.325971 0.000000 5.454671 6.367286 6.638722 3.400193 4.652860 2.154134 3.875781 1.086019 3.400149 2.153978 5.850371 4.701418 2.468995 4.959738 0.000000 5.508463 5.736199 4.942203 3.400523 4.653252 3.875898 2.154574 3.400054 1.086199 2.153859 4.879422 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97420 1.01156 1.08529 0.92724 1.80240 1.79193 1.79386 0.22729 0.22829 0.22795 0.91962 0.78499 0.81181 0.94002 0.72458 0.73811 0.74386 1.22398 0.97480 1.01008 1.09793 0.89856 1.80007 1.79929 1.78870 0.22732 0.22728 0.22773 0.89114 0.88240 0.75100 0.90809 0.87512 0.62350 1.13258 0.85905 0.98703 0.84829 1.09578 1.16061 1.10482 0.33364 0.34572 0.21766 1.17433 0.81397 0.75785 0.31377 0.87755 0.88389 0.85824 -0.20748 -0.06557 -0.00554 1.17434 0.81389 0.71853 0.86383 0.90995 0.82421 0.89423 0.09890 0.11719 0.26077 1.17435 0.81403 0.75471 0.53644 0.92440 0.87620 0.83300 0.05615 0.20720 0.21239 1.17434 0.81400 0.75448 0.54160 0.94493 0.86489 0.82848 0.10554 0.14857 0.18650 1.17438 0.81412 0.75736 0.50650 0.93234 0.86487 0.82867 0.07248 0.10169 0.17006 1.17438 0.81410 0.75734 0.51133 0.92086 0.87521 0.82936 -0.02687 0.18396 0.18654 1.17439 0.81412 0.75851 0.51822 0.94613 0.85755 0.81722 0.13843 0.09147 0.12021 1.17466 0.81374 0.79684 0.47230 0.79639 0.82055 0.84494 0.15934 0.13177 0.04139 0.50971 0.16564 0.51922 0.23444 0.51846 0.21461 0.51950 0.24059 0.51937 0.24070 0.51952 0.23930 -3.0318 -0.0882 1.9258 3.5928 -75.8981 -76.9999 -78.1535 -2.5250 3.4177 -5.6616 1.1190 0.0173 -1.1363 -2.5250 3.4177 -5.6616 -119.4871 24.9952 -12.8237 -33.5103 3.3342 7.4844 -28.9423 4.7457 -4.3167 8.2042 -1860.5893 -683.4161 -481.9103 -22.5389 -46.5814 10.4855 -71.7536 -48.9324 -61.9443 -439.3768 -415.0830 -176.8959 -36.1094 -13.2287 1.2475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.454445 0.000000 3.130525 2.742862 0.000000 2.832618 3.469807 3.360649 0.000000 1.911114 2.794337 2.501822 1.513427 0.000000 3.787952 4.131315 4.678112 1.416946 2.527194 0.000000 3.457239 4.152120 3.424696 1.419038 2.553353 2.453613 0.000000 4.954200 5.217099 5.730795 2.451066 3.828698 1.411702 2.830531 0.000000 4.703859 5.231475 4.762274 2.448862 3.843125 2.826357 1.409969 2.449305 0.000000 5.333984 5.690507 5.766971 2.829987 4.343222 2.447265 2.449586 1.413825 1.415402 0.000000 2.791711 1.913292 1.219081 2.518680 1.525270 3.684564 3.021844 4.850784 4.366960 5.127677 0.000000 2.428989 2.764820 3.267950 2.173872 1.098399 2.624593 3.464578 4.032672 4.620071 4.848136 2.153849 0.000000 3.952362 4.166473 5.085284 2.180858 2.725127 1.096232 3.446710 2.177962 3.922588 3.440855 3.966316 2.360689 0.000000 3.368552 4.213306 2.808258 2.184771 2.770832 3.447474 1.095858 3.926343 2.175915 3.442243 2.809138 3.830035 4.353243 0.000000 5.805692 5.947388 6.730848 3.442213 4.701108 2.175003 3.925635 1.095104 3.442822 2.180098 5.778741 4.711760 2.505196 5.021442 0.000000 5.425261 5.972068 5.223953 3.440732 4.723902 3.921490 2.172937 3.441582 1.095134 2.179932 5.049848 5.589663 5.017721 2.502218 4.347957 0.000000 6.376517 6.674702 6.786350 3.925389 5.438609 3.439779 3.441146 2.179246 2.180694 1.095402 6.189642 5.922371 4.345653 4.345591 2.511903 2.511057 0.000000 1.0428439 0.5877082 0.4745276 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= 136 136 136 136 136 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 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= 3741 NPrTT= 18392 LenC2= 3437 LenP2D= 11621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.03D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1302.87186557312 -1302.54970506309 0.322160510037 -1302.93675464047 -0.387049577384 -1303.09766878405 -0.160914143576 -1303.10506272227 -0.007393938224 -1303.10663058852 -0.001567866250 -1303.10757246807 -0.000941879547 -1303.10773196793 -0.000159499867 -1303.10775331941 -0.000021351471 -1303.10775607373 -0.000002754324 -1303.10786690911 -0.000110835379 -1303.10786698680 -0.000000077691 -1303.10786690688 0.000000079920 -1303.10786707737 -0.000000170487 -1303.10786708208 -0.000000004711 -1303.10786708276 -0.000000000679 -1303.10786708276 -0.000000000003 -1303.10786708282 -0.000000000057 -1303.10786708 18 1.299362164349e+03 -4.562325690298e+03 1.218117813175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19279513e+00 -3.46989201e-02 7.57673762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008554346 -0.031198440 -0.028288552 0.013374345 0.021598815 0.038620311 0.008990621 0.009800302 -0.002635775 0.009285758 0.006390640 0.001155227 0.004657210 0.009296329 0.027322750 -0.002933187 -0.008381495 0.008632714 -0.001745083 0.010770963 -0.010206151 -0.006461932 -0.006566358 0.005540349 -0.002894576 0.006913204 -0.005652029 -0.012531148 0.004627165 -0.001634122 -0.016998162 -0.021972693 -0.037551388 -0.000373912 -0.000803983 0.003691866 0.003143701 -0.004865834 0.003489589 0.007574430 0.000786256 -0.001837663 -0.004335127 -0.003236930 0.003242164 -0.001089313 0.004868517 -0.003546828 -0.006217972 0.001973540 -0.000342462 0.038620311 0.012784203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.12386894205 -1303.12389277863 -0.000023836588 -1303.12389283409 -0.000000055455 -1303.12389288769 -0.000000053597 -1303.12389295083 -0.000000063148 -1303.12389295311 -0.000000002277 -1303.12389295331 -0.000000000196 -1303.12389295336 -0.000000000053 -1303.12389295335 0.000000000012 -1303.12389295 9 1.298606498415e+03 -4.526106108661e+03 1.200506677164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -100.713276 -100.706488 -18.832592 -10.072587 -10.010514 -9.952899 -9.935181 -9.932525 -9.931923 -9.930982 -9.930172 -9.191855 -9.184930 -7.016366 -7.011245 -7.005440 -7.003820 -6.996870 -6.996704 -1.038585 -0.823572 -0.788622 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22.502020 22.530288 22.572572 22.625131 22.651889 22.748498 41.451927 217.476027 217.641677 137.016949 137.017075 29.115832 15.956307 15.957178 15.955540 15.954881 15.954665 15.956086 15.955895 15.955836 21.398473 21.398624 20.481044 20.479375 20.496150 20.497775 20.497951 20.498189 2.733568 1.746429 1.922251 2.913799 2.204344 1.612230 2.082147 1.461149 1.581407 1.724478 1.202912 1.731783 1.442634 2.200337 1.558360 1.438802 1.227832 1.636554 1.862252 1.132072 1.488294 1.378203 2.255860 2.385955 2.458206 2.313496 2.384640 1.190695 1.488738 2.212124 2.260401 2.009334 1.778671 2.295743 1.470364 1.328883 1.469522 1.151651 1.241416 1.281092 1.302903 1.907357 1.555621 1.234625 1.108115 1.081101 1.376771 1.317634 1.406282 1.390043 1.583712 1.751760 1.730359 1.591417 1.686616 1.796967 1.927397 1.680454 1.950925 1.850907 1.723266 1.932224 1.841431 1.751074 2.192936 2.095281 2.044354 3.177475 2.285925 2.313047 3.052610 2.591528 3.248248 2.632794 2.067885 2.436787 2.960275 2.756990 3.005259 2.942511 2.864874 2.835291 2.832639 2.954953 2.835165 2.978466 2.936286 3.016565 3.185764 3.073534 3.106260 3.192453 3.113768 2.818441 2.605766 3.050318 2.699876 2.736474 2.935947 5.068096 16.519989 16.519860 16.551164 16.517744 16.532204 16.577550 34.747389 34.808007 57.411066 57.403363 57.405883 57.405903 57.396441 57.386984 57.396384 57.381473 105.845593 561.670669 561.854001 1.298606498415D+03 PT914.300S 2017-07-30T10:36:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H 0.043004 0.049166 -0.085192 0.598983 -0.675826 -0.388886 -0.363334 -0.222465 -0.226211 -0.236270 -0.051917 0.324656 0.246337 0.266929 0.239912 0.239931 0.241182 0.00000 -9.95290 -9.93518 -9.93252 -9.93192 -9.93098 -9.93017 -9.19185 -9.18493 -7.01637 -7.01124 -7.00544 -7.00382 -6.99687 -6.99670 -1.03858 -0.82357 -0.78862 -0.76880 -0.71614 -0.70122 -0.66174 -0.57757 -0.56819 -0.51656 -0.48823 -0.46661 -0.44622 -0.43474 -0.42006 -0.41709 -0.39885 -0.38859 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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 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 -100.71328 -100.70649 -18.83259 -10.07259 -10.01051 -9.95290 -9.93518 -9.93252 -9.93192 -9.93098 -9.93017 -9.19185 -9.18493 -7.01637 -7.01124 -7.00544 -7.00382 -6.99687 -6.99670 -1.03858 -0.82357 -0.78862 -0.76880 -0.71614 -0.70122 -0.66174 -0.57757 -0.56819 -0.51656 -0.48823 -0.46661 -0.44622 -0.43474 -0.42006 -0.41709 -0.39885 -0.38859 -0.38021 -0.34635 -0.33565 -0.32662 -0.29320 -0.28977 -0.27655 -0.27290 -0.27150 -0.25117 -0.24723 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-0.04886 -0.01932 -0.01338 -0.00467 -0.00319 0.08052 -0.01719 0.02696 -0.14059 -0.03559 0.03947 -0.00102 0.07112 0.00877 0.03974 0.04679 0.00545 0.08544 -0.03526 0.07193 -0.10736 -0.03283 0.01842 -0.01641 -0.03793 0.01074 -0.05302 0.07575 0.06458 0.04474 0.03331 0.03942 0.09134 0.07719 -0.06434 0.07447 -0.02602 0.01858 -0.07310 -0.01656 -0.10026 -0.00678 0.03606 -0.02395 -0.00192 -0.01642 -0.03208 0.07172 0.03935 0.19677 -0.05156 0.00537 0.09489 -0.00030 0.09267 -0.28429 0.98432 0.29358 0.32431 -0.79198 -0.19084 0.70890 -0.04577 -0.00033 0.00192 -0.00045 -0.00157 0.00239 0.00023 0.00536 0.00254 0.02140 -0.00745 -0.01006 0.00272 0.00827 0.00055 -0.00092 0.01273 -0.00065 0.00104 0.00045 -0.00001 -0.00002 -0.00012 0.00005 0.00088 -0.00088 -0.00004 -0.00018 0.00234 0.00171 0.00197 -0.00023 -0.00048 0.00019 -0.00001 0.00029 0.00016 0.00023 -0.00005 0.00054 -0.00556 0.00101 0.00165 -0.00465 0.00070 0.00705 0.00499 -0.00783 0.01075 0.05168 0.02608 0.07829 0.00731 -0.00878 0.05328 0.01616 -0.07031 0.07432 0.01391 -0.17355 0.00347 -0.00453 0.01049 -0.00048 0.00559 0.02360 -0.00084 -0.00394 -0.00050 0.01172 0.00089 0.00301 0.02220 0.25578 -0.63285 -0.16701 -0.59803 -0.32464 -0.08654 -0.52754 0.10633 0.63948 -0.19276 0.21743 -0.96271 -0.11624 0.12217 -0.76483 0.23074 -0.32222 0.18076 0.01083 -0.03666 1.44246 -0.19908 2.29397 -1.03995 -0.01335 0.22390 -0.22923 -0.49976 0.10161 -0.39454 -0.36703 0.10102 -0.13264 0.19862 -0.14573 3.15880 0.88627 -1.73137 -0.38504 0.15006 0.37420 -0.66189 -0.59842 -1.15115 0.19886 0.53350 -0.11707 0.01476 -0.51168 0.10084 0.24897 -0.28249 -0.72822 0.77419 0.27895 0.09837 0.77002 -0.13386 1.03437 -2.35795 -1.04745 -1.50938 2.91764 0.66486 -2.18623 0.24549 -0.02776 -0.02391 -0.02958 -0.01008 -0.00367 -0.02061 0.03422 -0.00397 -0.08372 0.04936 0.09873 -0.02557 -0.08243 0.05360 0.02404 -0.03847 0.01282 0.00726 -0.00148 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22400 0.97451 1.01177 1.08727 0.92951 1.80197 1.79547 1.78931 0.22762 0.22837 0.22883 0.91067 0.82547 0.74723 0.95351 0.83343 0.70141 0.74387 1.22397 0.97488 1.01100 1.09195 0.91769 1.80077 1.80027 1.78556 0.22792 0.22789 0.22909 0.89255 0.88698 0.69771 0.96270 0.94492 0.64719 1.13261 0.85901 0.99346 0.83889 1.06660 1.13241 1.15478 0.29984 0.30927 0.27016 1.17438 0.81404 0.75668 0.35248 0.85758 0.86127 0.87085 -0.19007 -0.04522 -0.05102 1.17449 0.81388 0.72319 0.87015 0.89188 0.83936 0.82687 0.09425 0.13800 0.25678 1.17441 0.81405 0.75550 0.55959 0.91192 0.84708 0.84773 0.08657 0.21281 0.19753 1.17439 0.81404 0.75477 0.55450 0.93109 0.83311 0.84660 0.11190 0.14323 0.17616 1.17442 0.81415 0.75738 0.52059 0.91868 0.83735 0.84853 0.06927 0.11838 0.15148 1.17442 0.81415 0.75771 0.52298 0.90641 0.84810 0.84973 -0.02394 0.19274 0.16681 1.17444 0.81416 0.75884 0.53570 0.93561 0.82927 0.83050 0.13716 0.12300 0.09183 1.17485 0.81373 0.79924 0.49276 0.77266 0.80763 0.80055 0.14052 0.10723 0.06155 0.50538 0.16904 0.51486 0.24688 0.51297 0.22671 0.51483 0.24814 0.51461 0.24902 0.51477 0.24732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H -0.014197 -0.066906 -0.057014 0.599022 -0.628837 -0.407188 -0.339790 -0.210228 -0.209116 -0.230508 0.029285 0.325574 0.238258 0.260326 0.237032 0.236373 0.237913 0.00000 -1.46559721e+00 -2.22523173e-01 3.72914276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7252 -0.5656 0.9479 3.8853 -76.9040 -78.1246 -78.5327 -4.3741 0.5393 -7.5430 0.9497 -0.2708 -0.6789 -4.3741 0.5393 -7.5430 -124.5600 21.2360 -21.4360 -32.1058 2.7765 1.6366 -33.2460 4.3317 -4.8397 5.4885 -1844.2768 -611.3413 -682.5210 -13.6685 -70.7877 33.7724 -104.7960 -68.2920 -98.4323 -428.4291 -443.9436 -198.7467 -53.7502 -12.8304 7.8672 0 -1303.123893 4.025E-9 1.537E-5 0.7061091,-0.201366,-0.5047431,-3.2520666,0.4009664,-5.6080474 C01 [X(C8H6Cl2O1)] -1.4655972 -0.2225232 0.3729143 @ 0.000015809 0.000004547 0.000001910 -0.000001183 -0.000005164 -0.000021038 -0.000024712 -0.000008134 0.000000653 0.000020171 -0.000034208 0.000019556 -0.000059208 0.000027627 0.000009943 0.000017917 0.000015420 -0.000018795 0.000008211 -0.000012544 0.000007301 -0.000002342 0.000010811 0.000000103 0.000009673 0.000007885 -0.000003954 0.000003110 -0.000020591 0.000000638 0.000028893 0.000020065 0.000020820 -0.000000894 0.000002088 -0.000015279 -0.000004764 0.000001817 -0.000002549 -0.000015410 0.000005663 -0.000001241 0.000004197 -0.000000466 -0.000003904 -0.000002057 -0.000008069 0.000003843 0.000002588 -0.000006747 0.000001991 182.99099999999993 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000102902 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99099999999993 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32468.inp" -scrdir="/scratch/" chk=000102902-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000066 0.000030 0.050940 0.015953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.356348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.8690197408 138 312 138 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.454444 0.000000 3.130525 2.742862 0.000000 2.832618 3.469807 3.360649 0.000000 1.911114 2.794337 2.501822 1.513427 0.000000 3.787953 4.131315 4.678111 1.416947 2.527194 0.000000 3.457240 4.152120 3.424695 1.419039 2.553354 2.453613 0.000000 4.954200 5.217099 5.730795 2.451067 3.828699 1.411702 2.830532 0.000000 4.703860 5.231475 4.762273 2.448862 3.843125 2.826357 1.409969 2.449305 0.000000 5.333985 5.690507 5.766971 2.829988 4.343223 2.447265 2.449586 1.413825 1.415402 0.000000 2.791711 1.913291 1.219080 2.518680 1.525271 3.684564 3.021845 4.850785 4.366960 5.127678 0.000000 2.428989 2.764820 3.267950 2.173872 1.098399 2.624593 3.464578 4.032672 4.620072 4.848136 2.153849 0.000000 3.952362 4.166472 5.085283 2.180858 2.725127 1.096231 3.446710 2.177962 3.922588 3.440855 3.966316 2.360689 0.000000 3.368553 4.213306 2.808257 2.184771 2.770832 3.447473 1.095858 3.926343 2.175915 3.442244 2.809138 3.830035 4.353243 0.000000 5.805692 5.947388 6.730848 3.442214 4.701108 2.175003 3.925635 1.095104 3.442822 2.180098 5.778741 4.711760 2.505196 5.021442 0.000000 5.425261 5.972068 5.223952 3.440732 4.723903 3.921491 2.172937 3.441582 1.095134 2.179933 5.049849 5.589663 5.017721 2.502218 4.347957 0.000000 6.376517 6.674701 6.786349 3.925389 5.438609 3.439779 3.441145 2.179246 2.180693 1.095401 6.189642 5.922371 4.345653 4.345590 2.511903 2.511057 0.000000 C8H6Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99099999999993 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:17ClClO1C3CC3C3C3C3C3C3HHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.0428438 0.5877081 0.4745276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18392 LenC2= 3437 LenP2D= 11621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.03D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1302.91981185999 -1302.60732476559 0.312487094408 -1302.96129248764 -0.353967722050 -1303.10666051698 -0.145368029339 -1303.11938059114 -0.012720074160 -1303.12223179563 -0.002851204498 -1303.12359804371 -0.001366248073 -1303.12385411515 -0.000256071448 -1303.12387588959 -0.000021774437 -1303.12388247051 -0.000006580923 -1303.12386158905 0.000020881464 -1303.12386146977 0.000000119285 -1303.12386156115 -0.000000091382 -1303.12386179150 -0.000000230348 -1303.12386184068 -0.000000049187 -1303.12386184209 -0.000000001404 -1303.12386184211 -0.000000000027 -1303.12386184213 -0.000000000021 -1303.12386184 18 1.298606598734e+03 -4.526106192969e+03 1.200506712652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346471. 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= 9591 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= 8.00D-15 1.85D-09 XBig12= 2.51D+02 8.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.00D-15 1.85D-09 XBig12= 7.15D+01 1.72D+00. 51 vectors produced by pass 2 Test12= 8.00D-15 1.85D-09 XBig12= 3.96D-01 8.98D-02. 51 vectors produced by pass 3 Test12= 8.00D-15 1.85D-09 XBig12= 5.54D-04 2.67D-03. 43 vectors produced by pass 4 Test12= 8.00D-15 1.85D-09 XBig12= 1.39D-07 6.29D-05. 10 vectors produced by pass 5 Test12= 8.00D-15 1.85D-09 XBig12= 1.10D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.85D-09 XBig12= 1.42D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.519 11.898 93.976 -0.270 10.988 95.646 222.086 38.238 188.931 5.244 46.201 210.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.400S 2017-07-30T10:38:58.000+02:00 -100.71327 -100.70649 -18.83259 -10.07258 -10.01052 -9.95290 -9.93518 -9.93253 -9.93192 -9.93098 -9.93017 -9.19185 -9.18493 -7.01636 -7.01125 -7.00543 -7.00381 -6.99687 -6.99671 -1.03858 -0.82357 -0.78862 -0.76880 -0.71614 -0.70122 -0.66174 -0.57757 -0.56819 -0.51656 -0.48822 -0.46661 -0.44622 -0.43474 -0.42006 -0.41709 -0.39885 -0.38859 -0.38022 -0.34635 -0.33565 -0.32662 -0.29320 -0.28976 -0.27655 -0.27289 -0.27150 -0.25118 -0.24723 -0.11843 -0.08458 -0.06575 -0.05823 -0.00943 0.07429 0.07842 0.08398 0.11288 0.11711 0.12690 0.14141 0.15687 0.17334 0.18072 0.20831 0.21286 0.24770 0.25663 0.26416 0.27978 0.29208 0.30385 0.31476 0.32896 0.33657 0.34270 0.34958 0.36847 0.37867 0.38511 0.39109 0.40350 0.41112 0.41876 0.45582 0.46404 0.47985 0.49198 0.51160 0.57527 0.58575 0.59009 0.60020 0.60471 0.63305 0.66058 0.67303 0.68458 0.70812 0.72097 0.74081 0.74562 0.75674 0.80683 0.84237 0.87695 0.89426 0.90603 0.94408 0.97271 0.99844 1.01750 1.05822 1.10890 1.15300 1.19679 1.24849 1.30863 1.47082 1.58860 5.86775 5.88721 5.89191 5.89479 5.90540 5.91389 8.60587 8.75510 22.24636 22.40788 22.50202 22.53029 22.57257 22.62513 22.65189 22.74850 41.45193 217.47603 217.64168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O C C C C C C C C H H H H H H -0.014193 -0.066886 -0.057026 0.599012 -0.628928 -0.407182 -0.339740 -0.210237 -0.209094 -0.230488 0.029324 0.325600 0.238249 0.260308 0.237029 0.236355 0.237897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O C C C C C C C C -0.014193 -0.066886 -0.057026 0.599012 -0.303328 -0.168932 -0.079432 0.026792 0.027261 0.007409 0.029324 0.00000 -1.42124169e+00 -2.24258450e-01 -5.15984773e-01 1.26519110e+02 1.18975948e+01 9.39756966e+01 -2.70020705e-01 1.09883564e+01 9.56460047e+01 -14.5013 -10.0432 -4.7401 0.0016 0.0024 0.0036 22.2934 35.4975 83.3012 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 22.0602 35.4835 83.2943 139.0202 165.2720 228.7986 282.5719 310.5881 396.8580 400.8950 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