Gaussian 09 GINC-KIMIK2063 CBGUSER 000222649 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.4702999999999 0 1 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2629.inp" -scrdir="/scratch/" chk=000222649.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222649 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 35 35 35 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 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 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 R24 R25 R26 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 12 13 13 14 14 14 15 16 16 12 15 17 9 10 11 18 26 18 11 14 22 12 13 11 19 20 16 15 21 18 23 24 17 17 25 1.7077 1.7112 1.7093 1.3784 1.4432 1.2181 1.3751 0.9969 1.2045 1.3896 1.4691 1.0232 1.4157 1.3979 1.529 1.1128 1.1063 1.3916 1.3989 1.091 1.5157 1.1283 1.1203 1.3997 1.402 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 9 18 11 11 14 4 4 12 4 4 4 11 11 19 5 5 8 1 1 9 9 9 15 8 8 8 18 18 23 2 2 13 12 12 17 3 3 15 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 26 14 22 22 12 13 13 11 19 20 19 20 20 8 10 10 9 16 16 15 21 21 18 23 24 23 24 24 13 17 17 17 25 25 15 16 16 7 14 14 118.2736 112.6592 120.2396 121.7823 116.7929 113.0059 126.0765 120.9156 112.6 101.3545 111.5651 110.7131 111.1312 109.0407 122.6766 121.607 115.7039 119.4155 120.394 120.1905 118.2581 121.822 119.9189 112.9257 110.2142 109.9525 108.7978 108.5599 106.1488 119.1476 119.745 121.1073 119.0397 120.5624 120.3979 120.1109 119.4019 120.4871 120.4997 111.1305 128.3395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 9 9 9 26 26 14 14 22 22 11 11 11 22 22 22 4 4 13 13 4 4 12 12 4 4 19 19 20 20 1 1 9 9 9 9 21 21 8 8 23 23 24 24 2 2 13 13 12 12 25 25 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 9 10 10 10 18 18 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 12 13 11 19 20 7 14 5 10 5 10 18 23 24 18 23 24 1 16 1 16 15 21 15 21 5 8 5 8 5 8 17 25 17 25 2 17 2 17 6 7 6 7 6 7 3 16 3 16 3 15 3 15 -176.5337 3.9701 -79.1346 162.5488 46.6258 1.6259 179.7861 5.7282 -175.539 172.8869 -8.3802 115.2929 -6.6154 -123.294 -52.4882 -174.3964 68.9249 -0.0389 -179.9762 179.4866 -0.4508 179.9182 0.2758 0.4587 -179.1837 159.5674 -19.1802 -87.7646 93.4878 33.5725 -145.1751 -179.7707 0.2744 0.1661 -179.7888 179.9096 -0.1968 -0.4409 179.4526 23.4821 -158.5391 146.1839 -35.8373 -98.7155 79.2634 -0.1172 179.8142 179.9898 -0.0788 -179.9743 0.0938 -0.0193 -179.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7740 LenP2D= 24263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00180 0.00452 0.00975 0.01095 0.01844 0.01977 0.02018 0.02044 0.02050 0.02080 0.02083 0.02098 0.02101 0.02126 0.02147 0.02249 0.03407 0.04070 0.05409 0.05885 0.06231 0.07207 0.10466 0.11666 0.12976 0.14648 0.14902 0.15994 0.16050 0.16091 0.19776 0.22112 0.23000 0.23422 0.24032 0.24444 0.24819 0.25000 0.25003 0.25071 0.25242 0.25686 0.26688 0.27208 0.29003 0.29816 0.30929 0.31391 0.31606 0.32440 0.33171 0.34008 0.34337 0.34650 0.34853 0.35298 0.36191 0.39324 0.41081 0.42194 0.43972 0.45653 0.45930 0.47259 0.47791 0.48289 0.49581 0.50364 0.52295 0.90212 0.99477 RFO step: Lambda=-1.69275205D-08. 1 2 0.00079771 0.00000030 0.00000019 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.41741 3.41542 3.41407 2.64533 2.78428 2.39713 2.65047 1.87898 2.35317 2.59291 2.76430 1.93668 2.68299 2.67432 2.91140 2.08390 2.08685 2.65190 2.66478 2.06508 2.86970 2.09355 2.09216 2.66207 2.66790 2.06511 2.06070 1.92612 2.10577 2.10595 2.07117 2.03628 2.17306 2.07385 1.98180 1.81895 1.95345 1.90589 1.90315 1.89716 2.16382 2.10903 2.00967 2.08836 2.08149 2.11333 2.09468 2.11728 2.07116 1.97528 1.93857 1.93298 1.88435 1.88953 1.83699 2.06106 2.11608 2.10603 2.08976 2.09800 2.09542 2.12503 2.06948 2.08868 2.14763 1.95185 2.18369 -3.05155 0.09034 -1.39162 2.81955 0.77244 -0.00556 -3.14116 -0.02452 -3.12699 -3.13976 0.04096 -3.06428 1.09598 -0.93875 0.05148 -2.07145 2.17701 -0.00812 3.13343 3.13318 -0.00845 -3.13304 0.02127 0.00886 -3.12001 2.78245 -0.39692 -1.47937 1.62444 0.59132 -2.58806 -3.13967 0.00596 0.00196 -3.13559 -3.14021 -0.00292 -0.01100 3.12629 -0.02479 3.12294 2.12831 -1.00714 -2.17452 0.97322 -0.00648 3.13348 3.13956 -0.00367 -3.13904 0.00414 -0.00148 -3.14148 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00004 0.00002 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00001 0.00000 0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00010 -0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00004 0.00006 -0.00010 0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00001 -0.00009 -0.00011 0.00007 0.00012 0.00009 -0.00010 0.00001 0.00026 0.00016 -0.00025 -0.00034 -0.00095 -0.00102 -0.00107 -0.00045 -0.00052 -0.00058 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00005 0.00014 -0.00001 0.00008 0.00006 0.00015 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00007 0.00001 0.00012 0.00001 0.00012 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00064 -0.00064 0.00026 0.00026 0.00026 -0.00001 0.00000 -0.00013 -0.00010 -0.00006 -0.00003 0.00016 0.00025 0.00019 0.00010 0.00019 0.00012 -0.00006 -0.00007 -0.00006 -0.00007 0.00005 0.00007 0.00004 0.00007 -0.00027 -0.00030 -0.00025 -0.00028 -0.00027 -0.00030 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00020 0.00021 0.00013 0.00013 0.00022 0.00022 0.00004 -0.00002 0.00000 -0.00006 -0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00007 0.00005 0.00005 0.00003 0.00006 0.00004 0.00001 0.00008 -0.00004 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00006 -0.00007 -0.00008 0.00014 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00009 0.00000 0.00002 0.00003 -0.00004 0.00009 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00007 0.00003 0.00004 -0.00073 -0.00075 0.00032 0.00038 0.00035 -0.00011 0.00001 0.00013 0.00006 -0.00031 -0.00037 -0.00079 -0.00076 -0.00089 -0.00036 -0.00033 -0.00046 -0.00006 -0.00007 -0.00004 -0.00005 0.00004 0.00007 0.00002 0.00005 -0.00022 -0.00016 -0.00026 -0.00020 -0.00021 -0.00015 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00017 0.00028 0.00013 0.00025 0.00023 0.00035 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00004 3.41738 3.41550 3.41413 2.64538 2.78430 2.39719 2.65050 1.87898 2.35326 2.59287 2.76432 1.93668 2.68300 2.67428 2.91139 2.08391 2.08685 2.65188 2.66474 2.06509 2.86968 2.09354 2.09216 2.66210 2.66786 2.06512 2.06064 1.92605 2.10569 2.10610 2.07112 2.03628 2.17305 2.07385 1.98178 1.81895 1.95342 1.90586 1.90320 1.89720 2.16380 2.10902 2.00971 2.08839 2.08150 2.11330 2.09470 2.11728 2.07114 1.97519 1.93857 1.93300 1.88438 1.88949 1.83708 2.06107 2.11609 2.10602 2.08981 2.09800 2.09537 2.12504 2.06949 2.08865 2.14756 1.95188 2.18373 -3.05228 0.08959 -1.39129 2.81993 0.77280 -0.00567 -3.14115 -0.02439 -3.12693 -3.14007 0.04058 -3.06507 1.09521 -0.93963 0.05112 -2.07179 2.17655 -0.00818 3.13336 3.13314 -0.00849 -3.13300 0.02134 0.00888 -3.11997 2.78223 -0.39708 -1.47964 1.62424 0.59110 -2.58821 -3.13965 0.00596 0.00198 -3.13559 -3.14022 -0.00290 -0.01103 3.12629 -0.02463 3.12323 2.12844 -1.00689 -2.17429 0.97357 -0.00645 3.13347 3.13956 -0.00372 -3.13905 0.00417 -0.00148 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.002737 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429043e-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 R24 R25 R26 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 12 13 13 14 14 14 15 16 16 12 15 17 9 10 11 18 26 18 11 14 22 12 13 11 19 20 16 15 21 18 23 24 17 17 25 1.8084 1.8074 1.8066 1.3998 1.4734 1.2685 1.4026 0.9943 1.2452 1.3721 1.4628 1.0248 1.4198 1.4152 1.5406 1.1028 1.1043 1.4033 1.4101 1.0928 1.5186 1.1079 1.1071 1.4087 1.4118 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 9 18 11 11 14 4 4 12 4 4 4 11 11 19 5 5 8 1 1 9 9 9 15 8 8 8 18 18 23 2 2 13 12 12 17 3 3 15 6 6 7 4 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 26 14 22 22 12 13 13 11 19 20 19 20 20 8 10 10 9 16 16 15 21 21 18 23 24 23 24 24 13 17 17 17 25 25 15 16 16 7 14 14 118.0694 110.3585 120.6518 120.6622 118.6692 116.6702 124.507 118.8228 113.5488 104.2183 111.9242 109.1995 109.0424 108.6995 123.9778 120.8384 115.1454 119.6542 119.2607 121.0851 120.0161 121.311 118.669 113.1752 111.0719 110.7518 107.9653 108.2619 105.2518 118.0901 121.2426 120.6668 119.7347 120.2064 120.0585 121.7554 118.5723 119.6723 123.0502 111.8329 125.116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 9 9 9 26 26 14 14 22 22 11 11 11 22 22 22 4 4 13 13 4 4 12 12 4 4 19 19 20 20 1 1 9 9 9 9 21 21 8 8 23 23 24 24 2 2 13 13 12 12 25 4 4 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 9 9 10 10 10 18 18 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 12 13 11 19 20 7 14 5 10 5 10 18 23 24 18 23 24 1 16 1 16 15 21 15 21 5 8 5 8 5 8 17 25 17 25 2 17 2 17 6 7 6 7 6 7 3 16 3 16 3 15 3 -174.8412 5.1762 -79.7338 161.5483 44.2578 -0.3187 -179.9751 -1.4046 -179.1632 -179.8948 2.3466 -175.5704 62.7948 -53.7863 2.9494 -118.6854 124.7335 -0.4655 179.5324 179.5181 -0.4839 -179.51 1.2186 0.5077 -178.7636 159.4226 -22.7421 -84.7618 93.0735 33.8801 -148.2846 -179.8899 0.3416 0.1122 -179.6563 -179.9206 -0.1675 -0.6301 179.123 -1.4206 178.9314 121.9432 -57.7048 -124.5906 55.7614 -0.3712 179.5349 179.8836 -0.2103 -179.8536 0.2374 -0.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 304.4702999999999 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206281 0.000000 5.377861 3.106249 0.000000 2.801691 5.160699 5.863848 0.000000 6.270024 5.760359 7.840533 3.584816 0.000000 5.663367 8.186838 8.918376 4.576503 4.422509 0.000000 7.679098 8.868408 10.080920 6.186371 4.653091 2.241244 0.000000 4.748279 5.752421 7.001769 2.721743 2.289567 2.639635 3.625011 0.000000 2.700964 3.975688 4.493352 1.378410 4.157740 5.346915 6.826247 3.272416 0.000000 4.229644 5.401609 6.770784 1.443165 2.402862 4.583203 5.818234 2.472205 2.422253 0.000000 5.085036 5.496751 7.153778 2.473186 1.218054 3.743613 4.531117 1.389552 3.165833 1.529027 0.000000 1.707708 4.498754 3.978448 2.330135 5.492026 5.849604 7.548410 4.234911 1.415694 3.668742 4.422228 0.000000 4.006956 2.686381 4.005378 2.474593 3.972103 6.028500 7.130665 3.606137 1.397928 2.889847 3.303215 2.447847 0.000000 5.991391 6.446394 7.816547 4.183376 2.800014 2.385555 2.452168 1.469099 4.595978 3.846313 2.478963 5.474979 4.720741 0.000000 4.495116 1.711175 2.698449 3.708445 5.212686 7.051021 8.096873 4.743291 2.400547 4.284597 4.616910 2.787627 1.398852 5.685221 0.000000 2.693974 4.002287 2.690758 3.626810 6.444966 6.903975 8.467867 5.241945 2.433547 4.849044 5.475633 1.391598 2.833735 6.327691 2.432267 0.000000 3.987972 2.695195 1.709318 4.155301 6.319464 7.441607 8.713674 5.449161 2.784052 5.088191 5.547832 2.407504 2.437055 6.413864 1.399734 1.401955 0.000000 6.502094 7.896572 9.013676 5.007014 3.876794 1.375117 1.204533 2.488015 5.640986 4.740014 3.526402 6.352574 6.016610 1.515663 7.010780 7.303547 7.594677 0.000000 4.458893 6.477264 7.699420 1.988337 2.938375 4.591926 5.949730 3.030975 3.248264 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4.943069 6.737508 2.146016 2.626178 5.690547 6.937000 3.317912 2.690087 1.104315 2.168709 4.031944 2.711448 4.582551 4.044268 5.027193 5.033519 5.777144 1.793443 0.000000 4.988796 2.857064 4.974523 2.784903 3.186984 5.355329 6.435602 3.438771 2.191881 2.600427 2.782319 3.443401 1.092793 4.402084 2.158998 3.919218 3.427652 5.392942 3.678727 2.204789 0.000000 4.111947 5.994860 6.935082 2.348471 3.243070 2.157745 3.845794 1.024845 2.966990 2.600915 2.089795 3.740065 3.618280 2.151406 4.739431 4.834311 5.259400 2.600656 3.067947 3.573702 3.675744 0.000000 6.990685 7.361144 9.075214 4.835349 2.881848 3.151351 2.764042 2.128961 5.484438 4.228859 2.811266 6.490772 5.606812 1.107857 6.687807 7.443431 7.533743 2.138049 4.488428 4.972749 5.150522 2.881892 0.000000 6.756199 5.905164 7.760052 4.657970 2.779829 3.170652 2.757463 2.124423 4.855937 4.197772 2.747223 5.861862 4.618670 1.107123 5.464930 6.549823 6.377787 2.141375 4.851450 4.722025 4.152343 2.906629 1.760221 0.000000 2.906878 4.984541 2.895031 4.568858 7.592640 6.321024 8.251686 6.307208 3.447101 5.880380 6.560194 2.169485 3.919672 7.301314 3.430052 1.092807 2.175530 7.287384 6.581563 6.039311 5.012003 5.623456 8.303837 7.451719 0.000000 5.487190 7.738536 7.964308 5.169393 5.850624 0.994312 2.430171 3.610653 5.369278 5.701584 4.974806 5.499658 5.950529 3.291714 6.585624 6.182875 6.698323 1.981460 6.091233 6.641466 6.215346 3.103500 3.944482 3.961156 6.603424 0.000000 0.3481093 0.1727902 0.1558522 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= 204 204 205 206 207 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7799 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 208 208 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2120.17140374833 -2120.04848203791 0.122921710424 -2120.36002812162 -0.311546083714 -2120.26541302032 0.094615101308 -2120.47482021859 -0.209407198273 -2120.50691935951 -0.032099140923 -2120.50760243349 -0.000683073980 -2120.50799196782 -0.000389534331 -2120.50801738389 -0.000025416069 -2120.50801935643 -0.000001972534 -2120.50802092722 -0.000001570796 -2120.50802093940 -0.000000012175 -2120.50802094951 -0.000000010115 -2120.50802129650 -0.000000346990 -2120.50802133238 -0.000000035878 -2120.50802133413 -0.000000001749 -2120.50802133419 -0.000000000064 -2120.50802133417 0.000000000022 -2120.50802133422 -0.000000000046 -2120.50802133 19 2.114503768921e+03 -8.330230857934e+03 2.436148475314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96028867e-02 2.87085251e-02 -1.15152184e+00 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 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014429554 0.010806818 -0.045826143 0.012563228 -0.009197669 0.046908341 0.034055066 -0.037550348 0.002320703 -0.003073818 0.003670701 -0.006241139 -0.016069549 0.025471509 0.063605456 0.013161219 0.005557672 -0.027427490 -0.061323759 -0.009455729 0.033046718 -0.004494086 -0.000432819 0.001838301 0.000815965 -0.003422427 -0.009462722 -0.003476845 0.013389542 -0.009368228 0.011932749 -0.026044210 -0.050080037 0.012775951 -0.010120003 0.033428154 -0.002897379 0.004252420 0.000713970 0.007511627 -0.002821094 0.015410641 -0.009365040 0.008123432 -0.025907516 0.002008192 -0.002698196 -0.002999713 -0.020405249 0.022042694 -0.006966574 0.040395645 0.004372762 -0.015416010 -0.001092701 -0.001164681 0.009512581 -0.003309270 -0.000082390 0.002210148 -0.000269195 -0.000122511 0.001154167 0.002967731 0.003134987 0.000391539 0.004300772 -0.002683313 -0.015183482 -0.003446816 0.006078194 -0.001529355 -0.000092714 0.000260004 0.000777023 0.001257831 -0.001365344 0.005090666 0.063605456 0.018930580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2120.53440768981 -2120.53442167475 -0.000013984935 -2120.53442150962 0.000000165124 -2120.53442174711 -0.000000237485 -2120.53442177784 -0.000000030731 -2120.53442178304 -0.000000005199 -2120.53442178320 -0.000000000157 -2120.53442178324 -0.000000000044 -2120.53442178321 0.000000000026 -2120.53442178 9 2.113384037561e+03 -8.292064321346e+03 2.417614852191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -100.726353 -100.725474 -100.725473 -18.843984 -18.835462 -18.796260 -18.758320 -14.053323 -10.071604 -10.026051 -10.012198 -10.000671 -9.996744 -9.995115 -9.991246 -9.979472 -9.955058 -9.952744 -9.205238 -9.204349 -9.204273 -7.031475 -7.030618 -7.030501 -7.017146 -7.016509 -7.016243 -7.016176 -7.015669 -7.015525 -1.048534 -1.014272 -0.971133 -0.969362 -0.874597 -0.857201 -0.819822 -0.797496 -0.769953 -0.733983 -0.710285 -0.695988 -0.663849 -0.602567 -0.597087 -0.569601 -0.555908 -0.524187 -0.510745 -0.491398 -0.465088 -0.462553 -0.447420 -0.445125 -0.435626 -0.426975 -0.422484 -0.416388 -0.404749 -0.392982 -0.385704 -0.376945 -0.373296 -0.368989 -0.355891 -0.343402 -0.327991 -0.324282 -0.309610 -0.307310 -0.298527 -0.286697 -0.280633 -0.279329 -0.264662 -0.250078 -0.244216 -0.232668 -0.218562 -0.079489 -0.079180 -0.067143 -0.065560 -0.051682 -0.032389 -0.002490 0.008007 0.029099 0.059456 0.064144 0.081322 0.086070 0.102185 0.118076 0.123595 0.133284 0.134689 0.152826 0.157114 0.167796 0.173890 0.179893 0.190650 0.209996 0.221406 0.226397 0.237222 0.255149 0.257098 0.262869 0.268723 0.284868 0.300658 0.304693 0.316641 0.327318 0.333385 0.334492 0.339708 0.347157 0.350132 0.361909 0.368648 0.370916 0.382830 0.385846 0.395979 0.403123 0.419121 0.444440 0.446645 0.457115 0.474889 0.484301 0.486728 0.503043 0.512805 0.526574 0.552445 0.566008 0.576082 0.578323 0.586911 0.612131 0.628457 0.631612 0.638291 0.655576 0.673184 0.674674 0.681820 0.702312 0.706351 0.725547 0.734174 0.751635 0.759062 0.783809 0.792957 0.806551 0.820646 0.838159 0.844058 0.858477 0.876444 0.883586 0.900244 0.911757 0.927083 0.935953 0.960183 0.975653 1.009631 1.041858 1.051648 1.076945 1.109423 1.115352 1.146931 1.176447 1.191722 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-0.02601 0.06393 -0.10467 0.20740 0.32599 -0.19350 0.10218 0.00576 -0.00002 -0.00110 -0.00084 0.00031 0.00130 0.00204 -0.00054 -0.00074 0.00027 -0.00111 -0.00348 -0.00034 -0.00123 0.02240 -0.02353 -0.00926 0.00029 -0.06911 -0.01024 -0.00022 -0.00005 0.00127 -0.00853 -0.00686 0.00362 -0.00122 0.00635 -0.00030 -0.00065 0.00001 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97482 1.00992 1.09327 0.92305 1.80162 1.80076 1.78487 0.22760 0.22740 0.22865 0.90687 0.89877 0.69680 0.94176 0.90935 0.60864 0.74385 1.22400 0.97491 1.00978 1.09414 0.92339 1.80182 1.80083 1.78457 0.22751 0.22737 0.22867 0.91030 0.90006 0.69301 0.93891 0.90579 0.60420 0.74384 1.22400 0.97484 1.00992 1.09382 0.92170 1.79531 1.78813 1.80382 0.22811 0.22854 0.22693 0.82644 0.73653 0.94051 0.82327 0.68111 0.94774 1.13233 0.85934 0.94403 0.91271 1.20776 1.08026 1.14096 0.40360 0.25820 0.32567 1.13254 0.85917 0.97451 0.86227 1.22843 1.11628 1.02738 0.42728 0.39981 0.22990 1.13234 0.85943 0.95176 0.88212 1.21856 1.20286 1.03027 0.46068 0.44975 0.25692 1.13256 0.85912 0.98048 0.85328 1.03879 1.07147 1.26003 0.26071 0.32291 0.43103 1.15913 0.83118 0.82544 0.69793 1.01223 1.09104 1.01887 0.21182 0.31990 0.20835 1.17441 0.81400 0.77444 0.24326 0.81154 0.79199 0.94269 0.13537 0.01280 -0.24931 1.17439 0.81403 0.74631 0.67857 0.92005 0.88508 0.79666 0.14174 0.16739 0.12228 1.17453 0.81417 0.79085 0.24299 0.84650 0.78993 0.85427 0.09365 0.13751 0.04812 1.17440 0.81395 0.73634 0.73080 0.87718 0.89662 0.78743 0.20641 0.16158 -0.03183 1.17428 0.81409 0.74799 0.50341 0.84617 0.87196 0.92949 0.14774 0.08301 0.14232 1.17423 0.81431 0.73699 0.63374 0.84434 0.90798 0.92172 0.08570 0.13968 0.12887 1.17443 0.81393 0.73810 0.70222 0.86653 0.88776 0.79586 0.15557 0.08075 -0.10537 1.17436 0.81406 0.75323 0.50787 0.82543 0.86568 0.93277 0.14375 0.07940 0.08919 1.17441 0.81399 0.73775 0.68339 0.82889 0.79966 0.93082 0.14761 0.05209 -0.04741 1.17468 0.81398 0.81134 0.23330 0.81524 0.80803 0.80020 0.10862 0.14494 0.10174 0.50806 0.21870 0.50799 0.24076 0.50761 0.19848 0.47659 0.13051 0.50185 0.21569 0.50120 0.21438 0.50568 0.20864 0.46735 0.13354 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 24 25 26 Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H H H -0.002003 0.006914 0.005445 -0.264868 -0.257581 -0.444701 -0.210387 -0.375903 0.548811 -0.446502 0.207494 -0.352894 -0.260463 -0.387564 -0.109782 -0.185729 -0.121191 0.187934 0.273236 0.251249 0.293908 0.392906 0.282460 0.284424 0.285684 0.399103 0.00000 -2.14540620e-01 2.58216166e-01 -1.15566964e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5453 0.6563 -2.9374 3.0588 -133.0626 -125.6413 -130.7587 1.0821 8.3176 2.0478 -3.2417 4.1796 -0.9378 1.0821 8.3176 2.0478 -49.0578 104.5073 -5.3473 -28.0494 62.4583 -37.3802 -30.3531 -9.6269 -13.7856 7.1130 -5591.7563 -2045.4391 -2100.1654 551.1248 316.8990 745.7986 -15.4806 245.2728 -39.2162 -1240.1226 -1122.7810 -737.5404 83.2433 109.6826 288.8071 0 -2120.5344218 7.45E-9 1.752E-5 -2.4101573,3.1073996,-0.6972423,0.8044906,6.1839457,1.5224698 C01 [X(C10H8Cl3N1O4)] -0.2145406 0.2582162 -1.1556696 @ 0.000003544 -0.000008543 0.000007491 0.000002326 -0.000008132 0.000020448 0.000006578 -0.000019383 0.000002990 0.000000044 0.000025915 -0.000007638 -0.000002686 0.000014654 0.000039368 0.000006484 0.000006144 -0.000017952 -0.000050091 -0.000025585 0.000001985 0.000034016 0.000000675 -0.000000212 0.000014907 -0.000029454 0.000026881 0.000004022 -0.000011170 0.000014276 -0.000016039 -0.000013755 -0.000060418 -0.000002736 -0.000008322 -0.000016769 0.000009555 -0.000004364 -0.000016972 -0.000011681 0.000010811 0.000017858 -0.000021770 0.000022055 -0.000009306 -0.000005252 0.000002138 0.000026174 -0.000010662 0.000011052 -0.000026997 0.000055906 0.000037334 0.000016435 -0.000002399 0.000001758 -0.000001347 0.000006029 -0.000001833 -0.000004521 -0.000001725 -0.000000657 0.000003246 -0.000012859 0.000000970 -0.000006268 -0.000002520 0.000008090 -0.000005160 0.000002387 -0.000000376 -0.000004907 0.000000892 -0.000009168 -0.000000604 -0.000006269 -0.000000853 0.000001919 304.4702999999999 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222649 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.4702999999999 0 1 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3576.inp" -scrdir="/scratch/" chk=000222649-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 000222649 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 35 35 35 16 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 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 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| 0.000195 0.000046 0.099188 0.033573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.5310045436 220 500 220 79 79 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 26 26 26 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 0 0 0 304.4702999999999 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420571 0.000000 5.534972 3.296974 0.000000 2.960282 5.256604 6.039080 0.000000 6.533819 5.723744 8.011513 3.673017 0.000000 5.103215 7.094425 7.616342 4.340232 4.869632 0.000000 7.365117 7.935332 8.986512 6.150757 5.255347 2.328703 0.000000 4.995935 5.859729 7.276789 2.762141 2.331791 2.616428 3.672095 0.000000 2.797638 4.094771 4.642947 1.399849 4.259191 4.627892 6.401000 3.372375 0.000000 4.421997 5.429042 6.927074 1.473377 2.446699 4.754084 6.130817 2.460236 2.464021 0.000000 5.309955 5.500566 7.326530 2.521559 1.268506 3.981249 4.882921 1.372108 3.232319 1.540645 0.000000 1.808413 4.612187 4.086695 2.399898 5.623009 4.962640 6.962801 4.396353 1.419776 3.747060 4.526809 0.000000 4.109096 2.766799 4.127531 2.491363 4.019695 5.178632 6.555805 3.683400 1.415188 2.900074 3.326560 2.440460 0.000000 6.208808 6.466540 8.022390 4.205399 2.834482 2.420228 2.456065 1.462807 4.648801 3.837352 2.463541 5.587461 4.739836 0.000000 4.613577 1.807365 2.815545 3.758687 5.247964 5.947818 7.244826 4.860008 2.447007 4.308582 4.648669 2.805193 1.410143 5.732879 0.000000 2.778585 4.117710 2.774328 3.701804 6.557012 5.762119 7.615316 5.420829 2.458147 4.919531 5.571145 1.403324 2.826868 6.451300 2.438580 0.000000 4.096952 2.809287 1.806649 4.233913 6.401120 6.216499 7.749664 5.619198 2.836616 5.147419 5.623832 2.434701 2.449352 6.518188 1.408704 1.411794 0.000000 6.243856 7.135311 8.182695 4.911645 4.330966 1.402566 1.245244 2.488838 5.226354 4.932311 3.774332 5.839906 5.480017 1.518579 6.284860 6.601488 6.807015 0.000000 4.712392 6.498385 7.879886 2.045739 2.929908 5.167758 6.572563 2.991293 3.308693 1.102754 2.169581 4.420444 3.943331 4.319004 5.339623 5.700701 6.085456 5.383592 0.000000 4.962993 4.943069 6.737508 2.146016 2.626180 5.690548 6.937000 3.317912 2.690087 1.104316 2.168710 4.031944 2.711448 4.582552 4.044269 5.027192 5.033519 5.777145 1.793443 0.000000 4.988796 2.857065 4.974523 2.784903 3.186984 5.355330 6.435602 3.438771 2.191881 2.600427 2.782320 3.443401 1.092793 4.402084 2.158999 3.919218 3.427652 5.392942 3.678727 2.204789 0.000000 4.111948 5.994860 6.935082 2.348471 3.243070 2.157745 3.845793 1.024846 2.966990 2.600915 2.089795 3.740065 3.618280 2.151407 4.739431 4.834311 5.259400 2.600656 3.067947 3.573703 3.675745 0.000000 6.990685 7.361144 9.075214 4.835349 2.881847 3.151351 2.764042 2.128961 5.484438 4.228858 2.811266 6.490772 5.606811 1.107857 6.687808 7.443431 7.533743 2.138050 4.488428 4.972749 5.150522 2.881891 0.000000 6.756199 5.905164 7.760052 4.657969 2.779829 3.170652 2.757463 2.124423 4.855937 4.197772 2.747223 5.861861 4.618669 1.107123 5.464930 6.549823 6.377787 2.141375 4.851450 4.722025 4.152343 2.906629 1.760221 0.000000 2.906877 4.984542 2.895030 4.568858 7.592641 6.321025 8.251686 6.307209 3.447101 5.880381 6.560194 2.169485 3.919672 7.301315 3.430052 1.092807 2.175531 7.287384 6.581563 6.039311 5.012004 5.623456 8.303838 7.451719 0.000000 5.487189 7.738535 7.964308 5.169392 5.850624 0.994312 2.430172 3.610653 5.369278 5.701584 4.974806 5.499657 5.950529 3.291714 6.585623 6.182874 6.698322 1.981461 6.091233 6.641466 6.215346 3.103500 3.944483 3.961156 6.603424 0.000000 C10H8Cl3NO4 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 0 0 0 304.4702999999999 AuxInfo=1/0/N:16,13,14,10,17,15,12,9,11,18,3,2,1,8,5,6,7,4/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,17.1/rA:26ClClClOO1OO1NC3CC3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;;;s4;s4;s5s8s10;s1s9;s9;s8;s2s13;s12;s3s15s16;s6s7s14;s10;s10;s13;s8;s14;s14;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3481093 0.1727902 0.1558522 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= 9316 NPrTT= 46152 LenC2= 7799 LenP2D= 24313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 208 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2120.20326561336 -2119.45223818273 0.751027430626 -2120.21611761671 -0.763879433975 -2120.46442142189 -0.248303805184 -2120.48868899353 -0.024267571642 -2120.52804584033 -0.039356846794 -2120.53333754125 -0.005291700920 -2120.53413138257 -0.000793841326 -2120.53419090626 -0.000059523684 -2120.53420570737 -0.000014801116 -2120.53421296562 -0.000007258242 -2120.53421589860 -0.000002932987 -2120.53429181057 -0.000075911966 -2120.53429208454 -0.000000273974 -2120.53429176316 0.000000321383 -2120.53429227826 -0.000000515099 -2120.53429231858 -0.000000040322 -2120.53429232087 -0.000000002289 -2120.53429232098 -0.000000000110 -2120.53429232112 -0.000000000143 -2120.53429232101 0.000000000114 -2120.53429232 21 2.113384420927e+03 -8.292065116926e+03 2.417615399134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905068. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.38D-14 1.23D-09 XBig12= 3.39D+02 7.48D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.38D-14 1.23D-09 XBig12= 1.19D+02 2.67D+00. 78 vectors produced by pass 2 Test12= 1.38D-14 1.23D-09 XBig12= 7.81D-01 1.76D-01. 78 vectors produced by pass 3 Test12= 1.38D-14 1.23D-09 XBig12= 1.30D-03 3.61D-03. 72 vectors produced by pass 4 Test12= 1.38D-14 1.23D-09 XBig12= 4.78D-07 5.76D-05. 16 vectors produced by pass 5 Test12= 1.38D-14 1.23D-09 XBig12= 4.72D-11 9.91D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.23D-09 XBig12= 1.38D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.953 9.954 174.223 -27.274 7.881 125.037 270.622 23.750 358.063 -64.437 20.267 216.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1605.400S Mon Dec 4 11:45:16 2017 -100.72635 -100.72547 -100.72545 -18.84399 -18.83546 -18.79626 -18.75832 -14.05331 -10.07161 -10.02605 -10.01218 -10.00067 -9.99674 -9.99511 -9.99125 -9.97947 -9.95505 -9.95273 -9.20524 -9.20435 -9.20425 -7.03148 -7.03061 -7.03048 -7.01714 -7.01651 -7.01622 -7.01617 -7.01566 -7.01551 -1.04854 -1.01427 -0.97113 -0.96936 -0.87460 -0.85720 -0.81982 -0.79749 -0.76995 -0.73398 -0.71028 -0.69599 -0.66385 -0.60257 -0.59709 -0.56960 -0.55591 -0.52418 -0.51074 -0.49140 -0.46509 -0.46255 -0.44742 -0.44512 -0.43563 -0.42697 -0.42249 -0.41638 -0.40474 -0.39298 -0.38570 -0.37694 -0.37330 -0.36899 -0.35588 -0.34340 -0.32798 -0.32428 -0.30960 -0.30731 -0.29852 -0.28668 -0.28063 -0.27932 -0.26466 -0.25007 -0.24421 -0.23266 -0.21856 -0.07948 -0.07918 -0.06713 -0.06555 -0.05168 -0.03238 -0.00248 0.00800 0.02911 0.05947 0.06415 0.08133 0.08607 0.10219 0.11808 0.12360 0.13329 0.13469 0.15283 0.15712 0.16780 0.17389 0.17991 0.19066 0.21007 0.22146 0.22639 0.23727 0.25518 0.25715 0.26291 0.26879 0.28490 0.30069 0.30470 0.31667 0.32734 0.33342 0.33453 0.33974 0.34717 0.35016 0.36194 0.36868 0.37094 0.38284 0.38587 0.39600 0.40315 0.41916 0.44445 0.44664 0.45718 0.47492 0.48430 0.48673 0.50306 0.51285 0.52660 0.55245 0.56603 0.57610 0.57832 0.58691 0.61213 0.62846 0.63159 0.63828 0.65559 0.67321 0.67470 0.68182 0.70232 0.70637 0.72555 0.73418 0.75165 0.75907 0.78382 0.79296 0.80656 0.82066 0.83814 0.84404 0.85847 0.87644 0.88360 0.90022 0.91175 0.92711 0.93596 0.96018 0.97565 1.00964 1.04186 1.05167 1.07699 1.10947 1.11538 1.14689 1.17644 1.19174 1.25611 1.27534 1.29287 1.38198 1.40936 1.55183 1.64327 1.67807 1.77806 5.83698 5.83814 5.85782 5.87367 5.87725 5.89067 5.89260 5.90238 5.94116 8.70862 8.83163 8.89358 22.20107 22.34363 22.39959 22.47130 22.54096 22.54606 22.55768 22.61554 22.64950 22.74708 31.46071 41.41256 41.49663 41.53028 41.53645 217.59960 217.73866 217.80841 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 24 25 26 Cl Cl Cl O O O O N C C C C C C C C C C H H H H H H H H -0.002101 0.006878 0.005452 -0.265012 -0.257638 -0.444708 -0.210385 -0.375993 0.549175 -0.446441 0.207623 -0.352883 -0.260597 -0.387471 -0.109684 -0.185775 -0.121220 0.187926 0.273206 0.251235 0.293926 0.392856 0.282440 0.284397 0.285696 0.399099 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 16 17 18 Cl Cl Cl O O O O N C C C C C C C C C C -0.002101 0.006878 0.005452 -0.265012 -0.257638 -0.045610 -0.210385 0.016863 0.549175 0.078000 0.207623 -0.352883 0.033329 0.179365 -0.109684 0.099921 -0.121220 0.187926 0.00000 2.06675179e-01 1.17918650e+00 1.22604013e-01 1.65953265e+02 9.95446135e+00 1.74223293e+02 -2.72741459e+01 7.88137268e+00 1.25036556e+02 -10.3102 -8.5192 -5.6472 -0.0014 -0.0010 0.0006 7.8152 17.2175 27.3690 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 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|A|A|A|A|A|A|A|A|A 7.2668 17.1546 27.3029 42.2908 55.2087 59.4679 96.0530 133.0294 151.7240 172.5482 184.7389 199.5851 209.8009 247.4328 257.7876 298.8578 319.7246 352.1541 405.0403 434.4487 444.6219 464.7986 493.5870 496.3294 543.0427 563.8310 588.8381 606.1039 646.6967 650.6547 659.2224 687.1031 692.9630 697.3034 822.8966 838.5528 852.6991 862.5356 929.9255 979.1246 986.1672 1000.9404 1038.2184 1076.3725 1121.0017 1124.3172 1210.3751 1216.7692 1228.4407 1236.5456 1245.4780 1302.9343 1314.6867 1333.1889 1338.8244 1370.1242 1450.0469 1456.2975 1458.8291 1490.7595 1559.5273 1587.3864 1621.0400 1686.6862 2994.5118 3028.7059 3034.7563 3100.2606 3173.3481 3180.7502 3519.6180 3537.0821 8.6040 12.6556 6.4414 6.8690 12.7271 10.2344 10.3284 8.9812 4.5802 8.9334 22.2462 4.2723 6.4906 8.3919 8.3467 6.5526 9.7621 11.8275 5.5824 5.9784 3.6444 7.3123 2.8124 3.5531 4.1780 3.8621 4.8310 10.0256 1.4686 6.3411 4.4579 3.2868 1.8234 2.1609 4.7963 1.5685 8.7810 1.3772 6.1871 2.0593 7.0346 2.1388 5.3704 2.0481 2.2628 3.4959 1.4787 1.1094 2.1640 1.7440 1.2908 2.4015 1.8783 1.6144 2.6176 10.1043 2.7010 1.1113 1.1102 2.2601 8.6973 8.3581 9.2608 9.4086 1.0607 1.0588 1.0991 1.1057 1.0921 1.0932 1.0778 1.0646 0.0003 0.0022 0.0028 0.0072 0.0229 0.0213 0.0561 0.0936 0.0621 0.1567 0.4473 0.1003 0.1683 0.3027 0.3268 0.3448 0.5880 0.8642 0.5396 0.6648 0.4245 0.9307 0.4037 0.5157 0.7259 0.7234 0.9869 2.1700 0.3619 1.5817 1.1414 0.9143 0.5159 0.6190 1.9136 0.6498 3.7617 0.6037 3.1523 1.1632 4.0308 1.2625 3.4107 1.3981 1.6753 2.6037 1.2764 0.9678 1.9241 1.5711 1.1797 2.4020 1.9128 1.6906 2.7644 11.1758 3.3460 1.3886 1.3921 2.9593 12.4630 12.4087 14.3379 15.7704 5.6038 5.7226 5.9642 6.2617 6.4794 6.5166 7.8668 7.8475 0.0381 0.3235 2.4994 6.0212 0.8608 2.3197 0.3652 0.2233 0.2953 0.5725 0.2833 9.4805 1.9194 10.0924 3.0281 3.6290 2.4095 4.2651 1.9897 12.4759 4.5367 28.0504 34.7381 13.9286 33.8892 1.0398 6.2841 1.0155 57.2650 96.3912 9.1901 3.1773 177.6215 22.3702 15.8865 11.2963 14.3532 37.5990 60.8587 5.8826 33.3768 5.1620 95.8499 205.6890 51.0854 16.6879 12.9883 0.1642 90.0363 41.9865 4.5027 40.7372 50.4491 3.4398 48.9921 6.8913 297.5749 22.2362 53.4503 238.1951 2.2825 21.8452 208.2697 263.0629 20.1340 17.1236 4.0213 5.2987 0.7116 1.1014 63.0797 42.4160 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 -0.02 0.07 -0.10 0.00 -0.08 -0.12 0.00 -0.11 0.00 -0.02 0.08 -0.05 -0.05 0.09 0.33 0.13 -0.06 0.35 0.13 -0.09 -0.02 -0.05 0.09 -0.03 -0.02 0.04 0.00 -0.02 0.08 -0.03 -0.04 0.09 -0.04 -0.02 0.03 -0.05 -0.01 0.01 -0.02 -0.07 0.08 -0.07 -0.01 -0.04 -0.06 -0.01 -0.01 -0.08 -0.01 -0.05 0.24 0.08 -0.04 0.03 -0.02 0.10 0.01 0.00 0.06 -0.04 -0.01 0.01 0.01 -0.04 0.08 -0.11 -0.27 -0.03 -0.14 0.01 0.27 -0.07 -0.01 -0.02 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