Gaussian 09 GINC-KIMIK2033 CBGUSER 000077940 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.4607999999999 0 1 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13936.inp" -scrdir="/scratch/" chk=000077940.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 000077940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 14 14 14 10 15 13 7 13 18 8 9 11 16 12 17 11 12 19 20 14 21 22 23 1.7784 1.7785 1.7823 1.361 1.4269 1.229 1.3951 1.4063 1.0179 1.3948 1.3949 1.3949 1.0872 1.395 1.0806 1.3949 1.395 1.0847 1.0866 1.5267 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 13 6 6 8 7 7 11 7 7 12 4 4 11 8 8 10 9 9 10 5 5 6 1 1 1 2 2 3 4 4 4 21 21 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 18 18 8 9 9 11 16 16 12 17 17 11 12 12 10 19 19 10 20 20 6 14 14 2 3 13 3 13 13 21 22 23 22 23 23 117.0727 128.6404 115.2644 116.0952 120.0162 119.9774 120.0063 119.9898 120.7191 119.2911 120.0031 124.4725 115.5244 120.008 119.9952 119.9967 120.013 116.1598 123.8272 119.991 119.7477 120.2613 125.2157 121.9383 112.846 110.9754 109.1307 108.8663 109.1206 108.8557 109.8809 111.5517 111.5486 107.1656 112.2774 106.9761 106.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 13 13 18 18 7 7 18 18 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 4 4 12 12 4 4 11 11 5 5 5 6 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 15 15 15 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 12 21 22 23 8 9 8 9 5 14 5 14 11 16 11 16 12 17 12 17 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 1 2 3 1 2 3 -0.0031 -179.9019 63.2096 -63.2445 179.9888 -179.9385 0.1278 0.0019 -179.9318 -0.0191 -179.9969 -179.9591 0.0631 -179.9289 0.0557 0.0047 179.9893 179.9336 -0.0434 0.0 -179.9771 -0.0095 -179.9906 -179.9942 0.0246 0.0 179.9832 179.979 -0.0378 -179.8894 0.0902 0.0095 179.9891 179.8941 -0.0889 -0.0047 -179.9878 -119.9799 118.9261 -0.5175 59.9987 -61.0953 179.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 7021 NPrTT= 34266 LenC2= 5875 LenP2D= 18659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.64D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00803 0.01382 0.01458 0.01831 0.02086 0.02115 0.02154 0.02156 0.02159 0.02164 0.02169 0.02182 0.02258 0.02321 0.03296 0.09496 0.10064 0.10718 0.11754 0.13713 0.14842 0.15856 0.15994 0.15999 0.16061 0.16161 0.16411 0.16667 0.20548 0.21735 0.21984 0.22779 0.23016 0.23538 0.24671 0.25015 0.25448 0.26122 0.26867 0.28774 0.32681 0.34119 0.34207 0.34249 0.35150 0.35200 0.35229 0.35833 0.37471 0.40763 0.42244 0.43631 0.44310 0.44743 0.46249 0.46310 0.46951 0.48556 0.53821 0.57305 0.58201 0.87936 RFO step: Lambda=-2.62527075D-08. 1 2 0.00079859 0.00000054 0.00000053 0.00000040 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 3.60342 3.51761 3.48978 2.64644 2.76957 2.38441 2.69858 2.59442 1.93847 2.67717 2.68872 2.66297 2.07391 2.65302 2.06193 2.67953 2.67912 2.06644 2.06735 2.95886 2.09272 2.09263 2.07779 2.05305 2.22403 2.02684 2.03230 2.04616 2.15033 2.08669 2.11006 2.09398 2.07914 2.08595 2.09202 2.10521 2.17726 2.01545 2.09048 2.08360 2.08170 2.11788 2.10959 2.10599 2.06761 2.21338 2.05869 2.01073 1.87655 1.87958 1.99380 1.91220 1.88864 1.91193 1.94256 1.94215 1.83417 1.91486 1.91418 1.91434 -0.00431 3.13704 1.07141 -1.07026 -3.14101 3.13748 -0.00717 0.00233 3.14087 -0.01584 3.09493 3.11929 -0.05313 3.13768 -0.00293 -0.00097 -3.14158 -3.13697 0.00569 0.00149 -3.13903 -0.00030 -3.14120 3.14032 -0.00059 -0.00076 3.14146 3.13976 -0.00121 -3.14081 0.00008 0.00104 -3.14126 3.14131 -0.00089 -0.00051 3.14047 -2.99358 1.20026 -0.88356 0.17595 -1.91340 2.28597 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00038 0.00018 -0.00001 -0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00014 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00004 0.00009 -0.00014 0.00004 0.00006 0.00003 0.00001 -0.00002 -0.00011 0.00007 -0.00003 0.00005 -0.00007 -0.00001 -0.00001 0.00021 0.00026 -0.00054 -0.00047 -0.00048 -0.00127 -0.00130 -0.00013 -0.00017 0.00106 0.00064 -0.00008 -0.00049 0.00008 0.00013 0.00011 0.00016 -0.00014 -0.00012 -0.00017 -0.00016 0.00006 -0.00002 0.00001 -0.00007 0.00006 0.00002 0.00005 0.00001 -0.00012 -0.00004 -0.00017 -0.00009 0.00007 0.00010 0.00011 0.00015 0.00132 0.00127 0.00134 0.00170 0.00165 0.00172 -0.00011 0.00016 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00008 0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00045 0.00019 -0.00013 -0.00015 -0.00016 -0.00040 -0.00040 -0.00057 -0.00056 -0.00024 -0.00042 -0.00007 -0.00026 0.00006 -0.00012 0.00005 -0.00012 0.00003 0.00016 0.00003 0.00016 -0.00012 -0.00014 0.00006 0.00004 -0.00005 0.00008 -0.00018 -0.00006 -0.00016 -0.00015 0.00010 0.00012 0.00022 0.00010 -0.00002 -0.00014 0.00050 0.00048 0.00055 0.00067 0.00065 0.00072 -0.00049 0.00034 -0.00002 -0.00002 -0.00003 0.00003 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00011 0.00005 0.00008 0.00003 -0.00007 -0.00003 -0.00007 0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00066 0.00045 -0.00066 -0.00062 -0.00064 -0.00167 -0.00170 -0.00070 -0.00073 0.00082 0.00022 -0.00015 -0.00075 0.00014 0.00001 0.00017 0.00004 -0.00011 0.00004 -0.00014 0.00001 -0.00006 -0.00016 0.00006 -0.00003 0.00002 0.00010 -0.00014 -0.00005 -0.00028 -0.00019 -0.00007 0.00003 0.00029 0.00020 0.00009 0.00001 0.00182 0.00176 0.00189 0.00237 0.00230 0.00244 3.60293 3.51795 3.48976 2.64643 2.76954 2.38443 2.69854 2.59446 1.93848 2.67718 2.68874 2.66297 2.07392 2.65301 2.06193 2.67952 2.67914 2.06645 2.06735 2.95895 2.09273 2.09265 2.07780 2.05305 2.22407 2.02683 2.03227 2.04615 2.15036 2.08667 2.11008 2.09398 2.07913 2.08596 2.09201 2.10522 2.17728 2.01545 2.09046 2.08361 2.08171 2.11787 2.10960 2.10598 2.06760 2.21338 2.05878 2.01062 1.87660 1.87966 1.99383 1.91213 1.88862 1.91186 1.94259 1.94216 1.83421 1.91481 1.91418 1.91434 -0.00365 3.13749 1.07074 -1.07088 3.14154 3.13581 -0.00887 0.00163 3.14014 -0.01502 3.09515 3.11914 -0.05388 3.13782 -0.00292 -0.00080 -3.14154 -3.13708 0.00572 0.00135 -3.13903 -0.00036 -3.14136 3.14038 -0.00062 -0.00075 3.14156 3.13962 -0.00126 -3.14109 -0.00010 0.00097 -3.14123 -3.14159 -0.00069 -0.00042 3.14048 -2.99176 1.20201 -0.88167 0.17832 -1.91110 2.28841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.004082 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666087e-08 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 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 15 15 15 14 14 14 10 15 13 7 13 18 8 9 11 16 12 17 11 12 19 20 14 21 22 23 1.9068 1.8614 1.8467 1.4004 1.4656 1.2618 1.428 1.3729 1.0258 1.4167 1.4228 1.4092 1.0975 1.4039 1.0911 1.4179 1.4177 1.0935 1.094 1.5658 1.1074 1.1074 1.0995 -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 = 0.0|-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 10 7 7 13 6 6 8 7 7 11 7 7 12 4 4 11 8 8 10 9 9 10 5 5 6 1 1 1 2 2 3 4 4 4 21 21 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 18 18 8 9 9 11 16 16 12 17 17 11 12 12 10 19 19 10 20 20 6 14 14 2 3 13 3 13 13 21 22 23 22 23 23 117.6309 127.4276 116.1293 116.4421 117.2361 123.2051 119.5585 120.8978 119.9762 119.126 119.5161 119.8641 120.6198 124.748 115.4766 119.7754 119.3815 119.2728 121.3458 120.8707 120.6641 118.4652 126.8173 117.9543 115.2062 107.5181 107.6919 114.2366 109.5608 108.2113 109.5453 111.3007 111.2772 105.0903 109.7133 109.6747 109.6837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 15 15 10 10 10 13 13 18 18 7 7 18 18 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 4 4 12 12 4 4 11 11 5 5 5 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 10 10 15 15 15 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 11 12 21 22 23 8 9 8 9 5 14 5 14 11 16 11 16 12 17 12 17 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 1 2 3 1 2 -0.2468 179.7393 61.3872 -61.3214 180.0336 179.7644 -0.4109 0.1337 179.9584 -0.9075 177.3263 178.7223 -3.0439 179.7759 -0.1678 -0.0555 -179.9992 -179.7353 0.3257 0.0856 -179.8534 -0.0172 -179.9776 179.9269 -0.0335 -0.0437 179.9922 179.8948 -0.0693 -179.9549 0.0047 0.0596 -179.9808 -180.0161 -0.0511 -0.0293 179.9356 -171.5197 68.7696 -50.6243 10.081 -109.6297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930906 0.000000 2.901181 2.901075 0.000000 8.350171 8.360104 9.182781 0.000000 3.639664 3.631837 2.854124 6.494709 0.000000 3.056398 3.068093 4.001177 5.545884 2.341288 0.000000 4.329160 4.339824 5.234959 4.150823 2.987397 1.395061 0.000000 5.067716 5.083496 6.416391 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0.00468 -0.00035 -0.00173 -0.01399 0.00925 0.02084 -0.00627 0.00372 -0.02920 -0.02137 -0.00001 -0.00236 0.02564 -0.00003 -0.03553 0.00033 -0.04094 0.06435 0.16083 -0.00210 0.00021 -0.05330 -0.01821 0.00268 0.00009 0.00730 0.00006 0.01754 0.10981 -0.00003 -0.00007 -0.00017 -0.01039 -0.00010 -0.00015 -0.00165 -0.00025 -0.00796 -0.00007 0.00004 -0.08895 0.05065 -0.44936 -0.19255 0.00287 0.16787 0.85383 -0.95986 -1.01166 -0.41151 -0.00469 0.46025 0.48783 0.50335 -0.47635 0.00526 -0.00090 0.40038 0.39890 -0.30390 0.00687 -0.82815 0.35463 0.00293 -0.24388 -0.86653 0.00747 -0.31437 -0.89240 0.49959 -0.00092 0.42618 -1.01379 0.01207 -0.23587 0.56452 0.12870 0.24108 0.04355 -1.27825 -0.06164 -0.75519 0.01599 0.05965 -0.10938 0.33658 -0.78126 -0.02690 -0.65175 -0.47418 0.06222 0.05535 0.51121 0.00606 0.41942 -0.02797 -0.01057 0.24308 -0.38440 -0.00543 -0.11425 -0.00121 0.00354 0.04110 -0.46469 -1.17726 -1.05931 -0.62565 0.07030 0.54823 0.00417 0.27268 0.00086 -0.01358 0.92565 -0.77396 0.04422 -0.01382 1.79839 1.02360 1.12782 -0.24592 1.49912 -0.97715 -0.86741 0.03145 -0.03003 0.23856 -0.45564 0.00013 0.00250 0.00000 -0.00180 0.01567 0.00061 -0.00039 -0.01010 -0.00196 -0.01337 0.00000 0.01049 -0.05483 -0.00795 -0.11704 0.00513 0.04114 0.00686 -0.01449 -0.04382 -0.05596 0.00339 0.00737 -0.01681 -0.00277 0.00000 0.00186 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74386 1.22398 0.97468 1.01101 1.09225 0.90446 1.80330 1.79629 1.78819 0.22697 0.22751 0.22834 0.93379 0.84515 0.74039 0.93738 0.77413 0.58202 0.74386 1.22398 0.97468 1.01101 1.09232 0.90438 1.80327 1.79658 1.78792 0.22698 0.22748 0.22837 0.93344 0.84890 0.73685 0.93670 0.78002 0.57616 0.74387 1.22397 0.97498 1.01032 1.09752 0.89661 1.79135 1.79262 1.80341 0.22804 0.22789 0.22678 0.78148 0.79754 0.93741 0.67717 0.66811 0.91877 1.13221 0.85947 0.93961 0.88044 1.00383 1.15930 1.31070 0.16243 0.31517 0.46894 1.13249 0.85917 0.97717 0.84686 1.32097 1.05775 1.01443 0.41532 0.19190 0.36295 1.15910 0.83113 0.82232 0.73951 0.97470 0.99254 1.16649 0.10821 0.15789 0.47445 1.17428 0.81408 0.76573 0.25159 0.81823 0.96244 0.84164 -0.09940 -0.23606 0.19519 1.17429 0.81405 0.74488 0.55593 0.92740 0.92781 0.79538 0.15574 0.13732 0.25362 1.17430 0.81406 0.75233 0.53796 0.94413 0.94127 0.76450 0.04418 0.11815 0.23324 1.17438 0.81401 0.77898 0.25577 0.78605 0.96471 0.82329 -0.04495 -0.09956 0.19080 1.17426 0.81411 0.74802 0.50718 0.93198 0.92701 0.80512 0.05010 0.11229 0.28229 1.17431 0.81406 0.74878 0.54868 0.92443 0.93960 0.78253 0.05016 0.14801 0.24483 1.17442 0.81419 0.78157 0.14690 0.86818 0.86497 0.78587 -0.06221 0.03301 0.15295 1.17455 0.81358 0.69457 1.11984 0.90325 0.82195 0.79456 0.23805 0.24448 0.16881 1.17427 0.81430 0.74854 0.67976 0.87849 0.81720 0.97303 0.17911 0.11984 0.18040 0.51978 0.25036 0.51090 0.17807 0.49626 0.18503 0.51940 0.22655 0.51471 0.22836 0.51664 0.26021 0.51662 0.26030 0.51611 0.23093 3.2015 4.2441 0.0007 5.3162 -101.0157 -104.3716 -109.9083 4.1921 0.0186 0.0196 4.0829 0.7269 -4.8098 4.1921 0.0186 0.0196 331.5723 -26.5483 0.1017 89.3845 31.0852 0.0669 69.2801 -9.9340 -0.0591 -0.0567 -6636.1512 -769.6736 -422.5242 311.8819 0.6053 38.7911 -0.0526 -0.4774 0.0556 -1310.6995 -1265.4041 -204.7452 0.4238 0.1468 13.3130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.4607999999999 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039387 0.000000 3.030961 3.029379 0.000000 8.489105 8.930070 9.184920 0.000000 4.091792 3.231635 3.083955 6.608239 0.000000 2.986148 3.689191 3.882025 5.656926 2.356513 0.000000 4.345693 4.919918 5.139342 4.229333 2.999546 1.428026 0.000000 4.858401 5.928982 6.227623 3.756529 4.393110 2.428588 1.416695 0.000000 5.481922 5.484840 5.629897 3.688840 2.920094 2.507795 1.422810 2.453597 0.000000 7.094906 7.590969 7.842679 1.400438 5.349841 4.258895 2.832411 2.440702 2.454277 0.000000 6.266618 7.200268 7.504393 2.497082 5.399121 3.735050 2.458278 1.409181 2.842353 1.417946 0.000000 6.750997 6.828573 7.006040 2.383112 4.273453 3.772210 2.442047 2.813369 1.403920 1.417729 2.452983 0.000000 2.922147 2.781779 2.792253 6.601831 1.261774 1.372906 2.511414 3.740931 3.043267 5.241789 4.958853 4.442637 0.000000 1.906849 1.861440 1.846714 8.067298 2.428147 2.483432 3.867404 4.878008 4.591266 6.683263 6.215395 5.981577 1.565760 0.000000 9.156760 9.893903 10.195728 1.465596 7.799900 6.525009 5.139201 4.299518 4.904561 2.452134 2.891408 3.726074 7.625170 8.999610 0.000000 4.399715 5.916834 6.253458 4.655580 4.901798 2.637948 2.182915 1.097467 3.449801 3.432086 2.166960 3.910831 4.009396 4.842438 4.954259 0.000000 5.545084 5.097252 5.146276 4.555747 2.209604 2.759399 2.181976 3.442136 1.091125 3.445040 3.933468 2.173018 2.764208 4.311695 5.864933 4.351660 0.000000 2.336091 3.782250 4.038402 6.159808 3.225753 1.025793 2.093263 2.550730 3.395337 4.768554 3.957732 4.535229 2.047278 2.546449 6.842048 2.308807 3.768139 0.000000 6.848372 8.020781 8.360765 2.793423 6.427297 4.593523 3.441363 2.165300 3.935736 2.195345 1.093515 3.453338 5.888889 7.036626 2.594133 2.478051 5.026818 4.628639 0.000000 7.655580 7.460547 7.594647 2.559483 4.727184 4.676387 3.440856 3.907140 2.175873 2.164545 3.434248 1.093994 5.141685 6.705458 4.022023 5.004562 2.517616 5.516219 4.347420 0.000000 9.023337 9.733977 10.324196 2.133899 7.956169 6.516791 5.194412 4.225773 5.139325 2.777586 2.877975 4.097401 7.678048 8.975517 1.107421 4.747127 6.139135 6.737519 2.386676 4.522145 0.000000 8.993503 10.052881 10.103131 2.133571 7.948169 6.517411 5.193507 4.226895 5.136296 2.776741 2.879938 4.094115 7.676671 8.989371 1.107371 4.749900 6.134695 6.739409 2.392416 4.517401 1.811068 0.000000 10.217213 10.844634 11.136698 2.048406 8.641651 7.524210 6.116020 5.364685 5.722241 3.326726 3.963018 4.431218 8.565613 9.982810 1.099519 6.050178 6.604064 7.893850 3.687940 4.486000 1.804224 1.804284 0.000000 1.0561411 0.1632967 0.1555410 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= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 7021 NPrTT= 34266 LenC2= 5811 LenP2D= 18329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.40D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1931.85892135861 -1921.97527581589 9.883645542720 -1931.36803495558 -9.392759139687 -1932.02240207348 -0.654367117897 -1932.05762317039 -0.035221096912 -1932.14203690496 -0.084413734570 -1932.14549738244 -0.003460477486 -1932.14640002878 -0.000902646333 -1932.14649307951 -0.000093050735 -1932.14652562393 -0.000032544416 -1932.14652765073 -0.000002026800 -1932.14651633490 0.000011315822 -1932.14651638535 -0.000000050447 -1932.14651630822 0.000000077132 -1932.14651664650 -0.000000338279 -1932.14651667923 -0.000000032726 -1932.14651668108 -0.000000001858 -1932.14651668116 -0.000000000077 -1932.14651668120 -0.000000000036 -1932.14651668121 -0.000000000013 -1932.14651668 20 1.926843596413e+03 -7.166065083232e+03 2.008319569369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25955293e+00 1.66976909e+00 2.58856660e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004853611 0.026919101 -0.033674689 -0.004920469 0.026307318 0.033908181 -0.021125409 -0.020772841 -0.000248200 0.019620736 -0.028870024 -0.000068713 0.003081767 -0.040233683 0.000098077 -0.032173020 0.001640713 0.000200063 -0.009045189 -0.009668583 -0.000032865 -0.000110374 0.007250222 -0.000022807 0.016636069 -0.021945781 -0.000053468 -0.001566236 0.011887386 0.000138681 -0.012440208 0.018910598 0.000007313 0.000309317 -0.008487767 -0.000014705 0.030482935 0.033635078 -0.000145271 0.005434229 -0.018011911 -0.000067692 0.020135847 0.002296033 -0.000052123 -0.003045856 0.006114815 0.000005948 -0.010464731 0.000677867 0.000023594 -0.002472995 0.005177692 -0.000057720 0.005984118 0.001044707 -0.000003519 0.003580007 -0.003896263 -0.000002072 -0.003116641 0.007789006 0.004112401 -0.003086981 0.007772645 -0.004054319 0.003156697 -0.005536327 0.000003907 0.040233683 0.013997502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1932.16927483071 -1932.16942297019 -0.000148139477 -1932.16942350451 -0.000000534319 -1932.16948032263 -0.000056818122 -1932.16947854587 0.000001776764 -1932.16948074279 -0.000002196923 -1932.16948072506 0.000000017725 -1932.16948082964 -0.000000104579 -1932.16948083513 -0.000000005483 -1932.16948083519 -0.000000000060 -1932.16948083516 0.000000000031 -1932.16948084 11 1.925711488244e+03 -7.094024548186e+03 1.973068286181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737857 -100.731569 -100.731422 -18.805405 -18.771196 -14.073721 -10.091468 -10.045628 -9.978780 -9.969714 -9.961932 -9.931533 -9.926074 -9.918980 -9.917391 -9.216550 -9.210149 -9.209956 -7.042540 -7.037129 -7.036804 -7.028957 -7.028090 -7.021784 -7.021611 -7.021367 -7.021365 -0.988940 -0.981388 -0.896151 -0.860102 -0.791010 -0.773247 -0.772148 -0.710512 -0.697745 -0.662509 -0.627549 -0.589897 -0.568440 -0.538315 -0.512911 -0.488714 -0.474274 -0.448558 -0.439379 -0.428710 -0.424537 -0.415701 -0.397607 -0.395310 -0.388005 -0.383161 -0.367955 -0.352504 -0.332610 -0.321478 -0.317131 -0.308515 -0.308291 -0.293389 -0.287805 -0.283688 -0.275204 -0.262385 -0.244767 -0.239423 -0.197499 -0.105297 -0.097592 -0.065241 -0.055269 -0.032488 0.010228 0.031618 0.053187 0.075289 0.082280 0.093407 0.106566 0.131223 0.137426 0.149492 0.157927 0.162416 0.172880 0.180072 0.193767 0.210142 0.220416 0.249180 0.250433 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15.956844 15.958279 15.954650 15.954807 15.954567 15.954330 21.398330 21.398403 21.398463 20.479417 20.478057 20.478319 20.496821 20.498328 20.498265 20.498293 20.498674 20.498803 2.439781 2.540794 2.146281 2.330580 1.648164 3.131003 3.152156 1.781884 1.641430 1.783502 2.115360 1.506714 1.920438 1.634837 1.427457 1.682111 1.900903 1.848243 1.463725 2.036867 1.166677 1.278764 1.272540 1.591926 2.004826 1.579887 1.771683 1.241453 1.480787 1.953229 2.327165 2.288117 2.077628 2.094190 2.524224 2.500304 2.629162 1.929571 1.148738 2.486316 1.818670 3.025873 2.343129 2.653796 1.385399 1.967596 2.433654 1.885838 1.523292 1.507292 1.240847 1.848700 2.334104 1.359937 1.592978 1.528553 1.195985 1.587134 2.099513 1.507965 1.620625 1.218765 1.100200 1.697980 1.317688 1.392525 1.909883 1.951757 1.529676 1.443507 1.915917 1.490032 2.283745 1.430819 1.724024 1.937834 1.890100 1.641603 1.708977 2.230504 1.951529 1.462892 1.865261 2.415221 2.388922 1.620281 2.335274 2.287247 1.541732 3.208100 2.521913 2.652010 2.495782 2.950368 2.665826 3.230202 2.971145 2.785307 2.364271 2.460180 2.862524 3.015317 3.051490 3.053386 2.549617 3.128670 2.992000 2.759211 2.787433 2.814267 2.846012 2.596262 2.977135 2.830329 2.891846 2.997793 3.013757 3.459451 3.097504 2.950969 3.234159 2.778556 3.178521 2.924332 2.498709 2.933692 2.919476 2.869073 3.125597 2.654344 2.741451 2.835445 3.805967 3.137875 5.077275 5.381253 16.520171 16.524246 16.550554 16.521983 16.512869 16.556841 16.535650 16.549725 16.549385 34.765363 34.777776 34.796540 57.409119 57.410063 57.380589 57.390713 57.406606 57.407767 57.391860 57.397808 57.382582 80.072163 105.845087 105.841424 561.670522 561.779118 561.842460 1.925711488244D+03 PT3917.500S 2017-06-13T15:58:34.000+02:00 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 Cl Cl O O N C C C C C C C C C H H H H H H H H 0.166292 0.167114 0.202186 -0.232098 -0.179007 -0.426342 0.512285 -0.486409 -0.324123 0.356534 -0.352380 -0.375374 0.440148 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0.39650 0.41036 0.42095 0.42432 0.43521 0.45307 0.47422 0.47574 0.48789 0.53203 0.54691 0.54836 0.57318 0.59325 0.59848 0.61224 0.62149 0.62911 0.64638 0.64818 0.68527 0.69888 0.71142 0.71550 0.72365 0.74012 0.75511 0.77021 0.77557 0.78342 0.82501 0.84334 0.87127 0.89569 0.92177 0.93682 0.94464 0.95442 0.96187 0.99805 1.00883 1.02295 1.02935 1.03397 1.06165 1.08974 1.14737 1.18792 1.22210 1.30191 1.34853 1.38961 1.45417 1.67774 1.77702 5.83391 5.84340 5.85953 5.86810 5.87690 5.88763 5.88947 5.89385 5.90280 8.57385 8.67451 8.72262 22.26235 22.36587 22.48903 22.50132 22.52739 22.55856 22.60777 22.69281 22.75829 31.47012 41.52338 41.54602 217.45151 217.55246 217.60559 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 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74387 1.22396 0.97506 1.01072 1.09338 0.91284 1.80218 1.78302 1.80130 0.22727 0.22945 0.22755 0.91615 0.66537 0.90386 0.95368 0.56885 0.91710 0.74388 1.22395 0.97498 1.01114 1.09737 0.91032 1.79987 1.80321 1.78322 0.22754 0.22708 0.22923 0.88690 0.93173 0.67073 0.88761 0.93249 0.53681 0.74388 1.22395 0.97496 1.01110 1.09852 0.90742 1.79581 1.79688 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0.84628 0.82858 0.96064 0.16019 0.13266 0.18351 0.51481 0.25948 0.50575 0.18722 0.48506 0.19338 0.51496 0.23927 0.51035 0.23332 0.51154 0.26612 0.51153 0.26596 0.51256 0.23775 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 Cl Cl O O N C C C C C C C C C H H H H H H H H 0.044387 0.121963 0.139837 -0.258819 -0.201318 -0.428082 0.498885 -0.451930 -0.314433 0.327332 -0.322653 -0.349994 0.409462 -0.727852 -0.537729 0.225719 0.307027 0.321563 0.245770 0.256325 0.222336 0.222516 0.249688 0.00000 1.72794507e+00 1.59693868e+00 -3.05331324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3920 4.0590 -0.7761 6.0305 -101.1612 -105.7097 -110.1698 4.6124 -0.4086 -0.7674 4.5191 -0.0295 -4.4896 4.6124 -0.4086 -0.7674 382.1001 -25.4614 -7.4543 100.7296 28.7172 -12.7836 72.5438 -13.7661 -6.8020 -5.6571 -6982.1946 -814.4980 -457.9181 312.1942 -2.1905 44.6228 21.7592 5.7213 39.1480 -1406.5644 -1322.4084 -223.3864 22.6198 20.9774 33.7612 0 -1932.1694808 7.302E-9 1.975E-5 3.3598143,-0.0219376,-3.3378766,3.4292294,-0.303781,-0.570528 C01 [X(C9H8Cl3N1O2)] 1.7279451 1.5969387 -0.3053313 @ -0.000015426 -0.000038627 0.000005260 -0.000015111 -0.000007178 0.000020161 -0.000011069 -0.000020359 -0.000013626 -0.000008100 0.000000096 -0.000023086 -0.000005024 -0.000052353 0.000023917 0.000041637 -0.000004040 0.000034298 -0.000028613 0.000001584 -0.000008974 0.000001005 -0.000001516 -0.000004855 0.000013481 -0.000004862 0.000011116 0.000018215 0.000011836 0.000015367 -0.000002044 -0.000007541 -0.000004961 -0.000008650 -0.000001511 0.000004152 -0.000017646 0.000040809 -0.000075240 0.000038601 0.000071822 0.000011827 -0.000003538 -0.000008366 0.000008127 0.000000605 0.000001861 -0.000000928 0.000000745 -0.000000498 0.000000039 -0.000002969 0.000004826 0.000001831 0.000001658 0.000004078 -0.000001364 -0.000000476 -0.000001266 0.000001536 -0.000002197 0.000005741 -0.000002240 0.000000757 0.000003132 -0.000003508 0.000004160 0.000002332 0.000001156 260.4607999999999 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000077940 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.4607999999999 0 1 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29152.inp" -scrdir="/scratch/" chk=000077940-Freq.chk nprocshared=8 mem=31GB #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 000077940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000201 0.000051 0.126091 0.032790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.204435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0752906214 190 428 190 68 68 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 0 260.4607999999999 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039387 0.000000 3.030961 3.029378 0.000000 8.489105 8.930070 9.184920 0.000000 4.091791 3.231635 3.083955 6.608239 0.000000 2.986148 3.689192 3.882025 5.656925 2.356512 0.000000 4.345693 4.919919 5.139342 4.229332 2.999545 1.428026 0.000000 4.858401 5.928982 6.227624 3.756529 4.393110 2.428588 1.416696 0.000000 5.481922 5.484840 5.629897 3.688840 2.920093 2.507794 1.422808 2.453597 0.000000 7.094906 7.590970 7.842679 1.400437 5.349841 4.258895 2.832411 2.440702 2.454278 0.000000 6.266619 7.200269 7.504394 2.497082 5.399121 3.735050 2.458278 1.409181 2.842354 1.417946 0.000000 6.750998 6.828573 7.006040 2.383112 4.273453 3.772210 2.442047 2.813370 1.403920 1.417729 2.452984 0.000000 2.922147 2.781779 2.792253 6.601831 1.261773 1.372905 2.511414 3.740931 3.043266 5.241789 4.958853 4.442636 0.000000 1.906848 1.861440 1.846714 8.067297 2.428147 2.483432 3.867404 4.878008 4.591265 6.683263 6.215395 5.981577 1.565760 0.000000 9.156760 9.893904 10.195728 1.465596 7.799900 6.525009 5.139201 4.299518 4.904561 2.452134 2.891407 3.726074 7.625169 8.999610 0.000000 4.399715 5.916834 6.253458 4.655580 4.901797 2.637947 2.182915 1.097467 3.449800 3.432086 2.166960 3.910831 4.009396 4.842438 4.954259 0.000000 5.545084 5.097252 5.146276 4.555747 2.209604 2.759399 2.181976 3.442137 1.091125 3.445040 3.933469 2.173018 2.764208 4.311695 5.864933 4.351660 0.000000 2.336090 3.782250 4.038402 6.159808 3.225753 1.025793 2.093265 2.550731 3.395337 4.768555 3.957732 4.535229 2.047279 2.546448 6.842049 2.308807 3.768140 0.000000 6.848372 8.020782 8.360766 2.793424 6.427297 4.593523 3.441363 2.165301 3.935736 2.195345 1.093515 3.453339 5.888889 7.036626 2.594133 2.478051 5.026818 4.628639 0.000000 7.655580 7.460548 7.594647 2.559482 4.727184 4.676388 3.440856 3.907140 2.175874 2.164545 3.434248 1.093993 5.141684 6.705458 4.022022 5.004562 2.517616 5.516220 4.347421 0.000000 9.023338 9.733978 10.324196 2.133900 7.956169 6.516791 5.194412 4.225773 5.139326 2.777586 2.877974 4.097402 7.678048 8.975516 1.107421 4.747127 6.139136 6.737520 2.386677 4.522145 0.000000 8.993502 10.052881 10.103131 2.133571 7.948168 6.517411 5.193506 4.226895 5.136296 2.776741 2.879938 4.094115 7.676670 8.989370 1.107371 4.749900 6.134695 6.739409 2.392416 4.517401 1.811068 0.000000 10.217213 10.844634 11.136698 2.048406 8.641650 7.524210 6.116019 5.364685 5.722241 3.326725 3.963017 4.431218 8.565613 9.982810 1.099519 6.050178 6.604064 7.893850 3.687940 4.486000 1.804224 1.804285 0.000000 C9H8Cl3NO2 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 0 260.4607999999999 AuxInfo=1/0/N:15,8,9,11,12,7,10,13,14,1,2,3,6,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s6;s7;s7;s4;s8s10;s9s10;s5s6;s1s2s3s13;s4;s8;s9;s6;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0561412 0.1632967 0.1555410 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= 7021 NPrTT= 34266 LenC2= 5811 LenP2D= 18329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.40D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1931.88192654029 -1929.71217675192 2.169749788367 -1931.05293051177 -1.340753759844 -1931.95542438096 -0.902493869191 -1932.07479522560 -0.119370844646 -1932.15847653561 -0.083681310008 -1932.16790485660 -0.009428320985 -1932.16920099105 -0.001296134455 -1932.16934103441 -0.000140043357 -1932.16937692473 -0.000035890325 -1932.16939285460 -0.000015929870 -1932.16939500843 -0.000002153824 -1932.16947230310 -0.000077294679 -1932.16947219786 0.000000105246 -1932.16947247485 -0.000000276987 -1932.16947272831 -0.000000253462 -1932.16947276109 -0.000000032785 -1932.16947276547 -0.000000004378 -1932.16947276556 -0.000000000085 -1932.16947276559 -0.000000000033 -1932.16947276556 0.000000000032 -1932.16947277 21 1.925711594472e+03 -7.094024764790e+03 1.973068406931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243289. IVT= 129864 IEndB= 129864 NGot= 4160749568 MDV= 3995990120 LenX= 3995990120 LenY= 3995953579 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= 18145 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120556. 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= 18145 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= 1.15D-14 1.39D-09 XBig12= 6.36D+02 2.00D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.15D-14 1.39D-09 XBig12= 1.79D+02 4.14D+00. 69 vectors produced by pass 2 Test12= 1.15D-14 1.39D-09 XBig12= 1.11D+00 1.24D-01. 69 vectors produced by pass 3 Test12= 1.15D-14 1.39D-09 XBig12= 1.81D-03 6.23D-03. 61 vectors produced by pass 4 Test12= 1.15D-14 1.39D-09 XBig12= 8.45D-07 9.41D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.39D-09 XBig12= 1.21D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.39D-09 XBig12= 1.32D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.904 10.972 138.032 1.420 -0.075 88.276 413.504 34.737 325.968 4.069 -0.136 155.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771S 2017-06-13T16:00:19.000+02:00 -100.73786 -100.73157 -100.73141 -18.80540 -18.77120 -14.07373 -10.09147 -10.04563 -9.97878 -9.96971 -9.96193 -9.93153 -9.92608 -9.91898 -9.91738 -9.21656 -9.21015 -9.20995 -7.04254 -7.03712 -7.03679 -7.02896 -7.02809 -7.02178 -7.02160 -7.02136 -7.02136 -0.98894 -0.98138 -0.89615 -0.86010 -0.79101 -0.77325 -0.77214 -0.71051 -0.69774 -0.66251 -0.62755 -0.58990 -0.56844 -0.53832 -0.51291 -0.48871 -0.47427 -0.44856 -0.43938 -0.42871 -0.42453 -0.41570 -0.39761 -0.39531 -0.38801 -0.38316 -0.36795 -0.35250 -0.33261 -0.32148 -0.31714 -0.30851 -0.30829 -0.29339 -0.28780 -0.28368 -0.27521 -0.26238 -0.24477 -0.23943 -0.19750 -0.10529 -0.09759 -0.06524 -0.05527 -0.03249 0.01022 0.03162 0.05318 0.07529 0.08228 0.09340 0.10656 0.13122 0.13743 0.14949 0.15793 0.16242 0.17288 0.18008 0.19377 0.21014 0.22042 0.24918 0.25043 0.26026 0.27349 0.28077 0.28484 0.28620 0.29976 0.30687 0.31204 0.32783 0.33101 0.34873 0.35649 0.36413 0.36959 0.38013 0.39224 0.39652 0.41043 0.42094 0.42431 0.43523 0.45308 0.47422 0.47572 0.48790 0.53203 0.54691 0.54835 0.57319 0.59324 0.59847 0.61224 0.62149 0.62910 0.64637 0.64820 0.68528 0.69890 0.71143 0.71550 0.72366 0.74013 0.75511 0.77022 0.77556 0.78341 0.82500 0.84334 0.87128 0.89569 0.92174 0.93682 0.94466 0.95442 0.96188 0.99804 1.00885 1.02296 1.02931 1.03397 1.06164 1.08977 1.14736 1.18793 1.22210 1.30188 1.34853 1.38959 1.45414 1.67774 1.77702 5.83392 5.84340 5.85953 5.86814 5.87694 5.88762 5.88949 5.89386 5.90280 8.57386 8.67452 8.72262 22.26235 22.36586 22.48903 22.50134 22.52739 22.55856 22.60777 22.69281 22.75829 31.47011 41.52337 41.54603 217.45151 217.55246 217.60559 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 Cl Cl O O N C C C C C C C C C H H H H H H H H 0.044432 0.121931 0.139827 -0.258857 -0.201337 -0.428172 0.499063 -0.452075 -0.314492 0.327568 -0.322872 -0.350072 0.409535 -0.727885 -0.537671 0.225768 0.307040 0.321597 0.245831 0.256346 0.222316 0.222501 0.249679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O N C C C C C C C C C 0.044432 0.121931 0.139827 -0.258857 -0.201337 -0.106575 0.499063 -0.226307 -0.007452 0.327568 -0.077041 -0.093726 0.409535 -0.727885 0.156825 0.00000 1.70716266e+00 1.64767374e+00 -5.23129682e-03 2.49904151e+02 1.09716859e+01 1.38031778e+02 1.41996199e+00 -7.45909887e-02 8.82756089e+01 -8.3296 -5.9406 -3.5655 -0.0020 -0.0008 0.0015 8.2368 38.8880 49.2089 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 4.9104 38.8479 49.1913 82.1924 104.9079 153.4680 170.6495 181.2069 197.3848 221.2289 233.2908 266.2769 268.9094 324.7521 350.4459 371.1964 385.3346 415.3201 435.2538 519.5863 524.7286 614.4906 626.3631 676.1890 705.9169 709.9034 726.0929 755.8542 766.2411 806.8630 850.5131 852.7730 926.2799 939.4280 983.5971 984.9684 998.9737 1110.9702 1121.8374 1156.3651 1165.0429 1182.1972 1227.8304 1270.0944 1305.9053 1374.7869 1428.6836 1435.1914 1466.7907 1470.6052 1501.8897 1517.7333 1593.6124 1623.0259 1633.3120 2960.2232 3049.0378 3119.5077 3128.8180 3165.9934 3170.0128 3198.8356 3474.8730 8.9965 5.9469 4.6667 8.1260 4.0317 6.1783 9.2801 9.7874 3.1860 5.6476 1.6435 9.4705 11.2254 13.6269 7.5715 14.5152 5.4687 3.0284 5.3925 5.2902 2.4122 9.9180 7.1777 7.4309 2.2327 2.4096 3.0194 9.9739 6.8737 1.3634 1.5174 6.2914 1.3880 9.9469 1.3232 8.5814 2.6618 1.2602 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