Gaussian 09 GINC-KIMIK2033 CBGUSER 000072775 EM64L-G09RevD.01 7-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 327.6125999999998 0 1 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31178.inp" -scrdir="/scratch/" chk=000072775.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 000072775 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 20 21 14 16 17 22 29 23 30 22 23 10 18 25 11 19 26 12 14 13 14 15 16 15 17 24 20 21 20 22 21 23 27 28 1.738 1.2245 1.2245 1.3493 0.981 1.3494 0.981 1.2175 1.2175 1.4012 1.3688 1.0113 1.4012 1.3688 1.0113 1.408 1.3999 1.4081 1.3999 1.3972 1.4887 1.3971 1.4887 1.0862 1.4896 1.4895 1.3396 1.4652 1.3396 1.4652 1.0834 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 22 23 10 10 18 11 11 19 8 8 12 9 9 13 10 10 15 11 11 15 1 1 10 12 12 13 2 2 12 3 3 13 8 8 20 9 9 21 16 16 18 17 17 19 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 30 18 25 25 19 26 26 12 14 14 13 14 14 15 16 16 15 17 17 10 11 11 13 24 24 12 20 20 13 21 21 20 22 22 21 23 23 18 27 27 19 28 28 6 18 18 7 19 19 112.0853 112.0864 121.1216 119.638 119.2404 121.1216 119.6323 119.246 119.7701 120.9723 119.2576 119.7741 120.9723 119.2536 120.9611 118.8824 120.1565 120.9636 118.8697 120.1666 119.7264 119.733 120.5407 119.0234 120.489 120.4876 121.7696 120.6955 117.5348 121.7703 120.683 117.5467 124.7755 118.0562 117.1682 124.7755 118.0562 117.1683 117.9154 117.5583 124.5262 117.9123 117.5569 124.5308 125.9071 109.5827 124.5102 125.9061 109.5837 124.5102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 29 29 30 30 18 18 25 25 10 10 25 25 19 19 26 26 11 11 26 26 8 8 14 14 8 8 12 12 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 17 17 11 11 15 15 2 2 12 12 3 3 13 13 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 21 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 6 18 7 19 12 14 12 14 20 22 20 22 13 14 13 14 21 23 21 23 15 16 15 16 1 11 1 11 15 17 15 17 1 10 1 10 13 24 13 24 2 20 2 20 12 24 12 24 3 21 3 21 18 27 18 27 19 28 19 28 16 27 16 27 4 6 4 6 17 28 17 28 5 7 5 7 0.0077 179.9902 0.007 179.9915 -0.0896 179.8729 -179.9886 -0.0261 0.0736 -179.9258 179.9729 -0.0265 0.0492 -179.9889 179.9543 -0.0838 -0.0466 179.9706 -179.952 0.0652 179.9866 0.0074 0.0234 -179.9558 0.0228 -179.943 179.9855 0.0197 -179.9859 -0.0295 0.0515 -179.992 0.0157 179.9814 179.9778 -0.0565 -0.0284 179.9989 179.9505 -0.0222 -179.9932 0.087 0.0274 -179.8924 -0.0093 179.9633 -179.9652 0.0074 -179.9864 0.0064 -0.0296 179.9632 179.9749 0.0034 -0.1044 179.9241 179.9912 0.0047 -0.0017 -179.9881 0.027 179.9962 -179.9736 -0.0043 0.0126 179.9953 -179.9869 -0.0041 0.0217 -179.9929 -179.9954 -0.01 -0.0001 179.9847 -179.9842 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 12246 NPrTT= 64049 LenC2= 10078 LenP2D= 32515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00910 0.01090 0.01226 0.01226 0.01237 0.01572 0.01601 0.01642 0.01667 0.01810 0.01821 0.01846 0.01864 0.01910 0.01925 0.01959 0.01986 0.02047 0.02047 0.02091 0.02109 0.02126 0.02360 0.02361 0.02395 0.02443 0.04266 0.12977 0.15464 0.16000 0.16000 0.16000 0.16000 0.16024 0.19013 0.22353 0.23455 0.23519 0.23553 0.23681 0.24675 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25008 0.25178 0.28191 0.31146 0.32189 0.32630 0.33046 0.33418 0.35245 0.35580 0.35587 0.36322 0.38763 0.39614 0.41782 0.42813 0.43787 0.44238 0.45285 0.45689 0.45753 0.45948 0.46115 0.48577 0.49770 0.51001 0.51191 0.52641 0.55153 0.55748 0.56393 0.81884 0.93421 0.94058 0.96481 RFO step: Lambda=-2.10177577D-07. 1 2 0.00053057 0.00000056 0.00000044 0.00000026 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 R27 R28 R29 R30 R31 R32 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.46788 2.41013 2.41012 2.65989 1.87688 2.65989 1.87688 2.35550 2.35550 2.62593 2.63024 1.93729 2.62593 2.63024 1.93729 2.72266 2.66864 2.72266 2.66864 2.66098 2.82687 2.66098 2.82686 2.06961 2.77233 2.77233 2.61056 2.81631 2.61056 2.81631 2.06446 2.06446 1.92517 1.92517 2.12010 2.09950 2.06358 2.12010 2.09950 2.06358 2.08774 2.11920 2.07624 2.08774 2.11920 2.07624 2.07943 2.09904 2.10471 2.07943 2.09904 2.10471 2.07828 2.07828 2.12663 2.12840 2.07739 2.07739 2.13240 2.13822 2.01257 2.13240 2.13822 2.01257 2.13019 2.03822 2.11477 2.13019 2.03822 2.11477 2.11672 2.07887 2.08760 2.11672 2.07887 2.08760 2.14912 1.92703 2.20704 2.14912 1.92703 2.20704 -0.00039 -3.14117 0.00011 3.14147 -0.00002 3.14156 -3.14156 0.00002 0.00002 -3.14156 3.14157 -0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 3.14158 -0.00003 -0.00001 3.14158 0.00001 -3.14158 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14158 0.00000 3.14147 0.00006 -0.00013 -3.14154 0.00000 -3.14158 3.14158 0.00000 -3.14152 -0.00003 0.00008 3.14157 -3.14147 0.00013 -0.00006 3.14154 3.14152 -0.00008 0.00003 -3.14157 0.00002 -3.14158 -3.14158 0.00000 -0.00045 -3.14120 3.14115 0.00041 -0.00001 3.14159 3.14158 0.00000 0.00012 3.14147 -3.14148 -0.00013 0.00005 -0.00008 -0.00008 0.00015 0.00001 0.00015 0.00001 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-0.00006 -0.00009 0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00004 0.00002 0.00018 0.00018 -0.00001 0.00020 -0.00001 0.00020 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00013 -0.00001 -0.00012 0.00013 -0.00001 -0.00012 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00039 0.00034 0.00005 -0.00039 0.00034 0.00002 -0.00017 0.00014 0.00002 -0.00017 0.00014 0.00152 -0.00168 -0.00042 0.00047 0.00007 0.00012 -0.00011 -0.00007 -0.00008 -0.00012 0.00010 0.00006 -0.00004 -0.00007 0.00004 0.00001 0.00004 0.00006 -0.00004 -0.00002 0.00005 0.00008 0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00037 -0.00022 0.00040 -0.00019 0.00001 -0.00002 0.00004 0.00000 -0.00025 0.00014 -0.00027 0.00012 -0.00037 -0.00042 0.00022 0.00017 0.00024 0.00028 -0.00014 -0.00011 -0.00008 -0.00003 -0.00003 0.00001 0.00177 -0.00156 0.00173 -0.00160 0.00006 0.00002 0.00004 0.00000 -0.00049 0.00044 -0.00047 0.00046 3.46807 2.40999 2.40999 2.66022 1.87689 2.66022 1.87689 2.35538 2.35538 2.62587 2.63015 1.93733 2.62587 2.63015 1.93733 2.72267 2.66865 2.72267 2.66865 2.66101 2.82690 2.66102 2.82690 2.06963 2.77251 2.77251 2.61055 2.81651 2.61055 2.81651 2.06447 2.06447 1.92518 1.92518 2.12012 2.09948 2.06358 2.12012 2.09948 2.06358 2.08777 2.11920 2.07622 2.08777 2.11920 2.07622 2.07945 2.09907 2.10467 2.07945 2.09907 2.10467 2.07826 2.07826 2.12666 2.12838 2.07740 2.07740 2.13252 2.13821 2.01245 2.13252 2.13821 2.01245 2.13019 2.03824 2.11476 2.13019 2.03824 2.11476 2.11677 2.07848 2.08794 2.11677 2.07848 2.08794 2.14914 1.92686 2.20718 2.14914 1.92686 2.20718 0.00113 3.14034 -0.00032 -3.14125 0.00006 -3.14150 3.14151 -0.00005 -0.00006 3.14151 -3.14152 0.00005 -0.00003 3.14154 -3.14157 0.00000 0.00003 -3.14155 3.14157 -0.00001 -3.14156 0.00006 0.00000 -3.14157 -0.00002 3.14156 -3.14158 0.00000 3.14157 -0.00004 0.00000 3.14157 0.00001 -3.14157 3.14158 0.00000 -0.00001 -3.14158 3.14156 -0.00001 -3.14135 -0.00016 0.00027 3.14146 0.00001 3.14158 -3.14156 0.00000 3.14142 0.00011 -0.00019 -3.14150 3.14134 -0.00028 0.00016 -3.14147 -3.14142 0.00020 -0.00011 3.14151 -0.00005 3.14157 3.14157 0.00001 0.00132 3.14043 -3.14030 -0.00119 0.00004 -3.14157 -3.14156 0.00000 -0.00037 -3.14127 3.14124 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000027 0.004272 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925170e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 20 21 14 16 17 22 29 23 30 22 23 10 18 25 11 19 26 12 14 13 14 15 16 15 17 24 20 21 20 22 21 23 27 28 1.8351 1.2754 1.2754 1.4076 0.9932 1.4076 0.9932 1.2465 1.2465 1.3896 1.3919 1.0252 1.3896 1.3919 1.0252 1.4408 1.4122 1.4408 1.4122 1.4081 1.4959 1.4081 1.4959 1.0952 1.4671 1.4671 1.3814 1.4903 1.3814 1.4903 1.0925 1.0925 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 22 23 10 10 18 11 11 19 8 8 12 9 9 13 10 10 15 11 11 15 1 1 10 12 12 13 2 2 12 3 3 13 8 8 20 9 9 21 16 16 18 17 17 19 4 4 6 5 5 7 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 30 18 25 25 19 26 26 12 14 14 13 14 14 15 16 16 15 17 17 10 11 11 13 24 24 12 20 20 13 21 21 20 22 22 21 23 23 18 27 27 19 28 28 6 18 18 7 19 19 110.3041 110.3041 121.473 120.2926 118.2344 121.4728 120.2927 118.2345 119.6189 121.4214 118.9597 119.6189 121.4214 118.9597 119.1426 120.2662 120.5911 119.1426 120.2664 120.591 119.0765 119.0765 121.847 121.9484 119.0259 119.0258 122.1773 122.511 115.3118 122.1773 122.5111 115.3116 122.051 116.7814 121.1676 122.051 116.7813 121.1677 121.2791 119.1103 119.6106 121.2792 119.1102 119.6106 123.1355 110.4105 126.4539 123.1355 110.4105 126.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 29 29 30 30 18 18 25 25 10 10 25 25 19 19 26 26 11 11 26 26 8 8 14 14 8 8 12 12 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 17 17 11 11 15 15 2 2 12 12 3 3 13 13 8 8 22 22 8 8 20 20 9 9 23 23 9 9 21 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 22 22 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 6 18 7 19 12 14 12 14 20 22 20 22 13 14 13 14 21 23 21 23 15 16 15 16 1 11 1 11 15 17 15 17 1 10 1 10 13 24 13 24 2 20 2 20 12 24 12 24 3 21 3 21 18 27 18 27 19 28 19 28 16 27 16 27 4 6 4 6 17 28 17 28 5 7 5 -0.0221 180.0244 0.0062 -180.0071 -0.0009 -180.0016 180.0016 0.001 0.0011 180.0018 -180.0015 -0.0007 0.0004 180.001 -180.0009 -0.0004 -0.0005 -180.0008 180.0009 0.0006 -180.001 -0.0015 -0.0003 -180.0008 0.0006 180.0007 -180.0 0.0001 180.0004 0.0008 -0.0001 180.0003 -0.0003 -180.0004 180.0002 0.0001 0.0004 -180.0003 180.0009 0.0002 -180.007 0.0036 -0.0075 180.0031 -0.0002 180.0005 -180.0005 0.0001 180.004 -0.0019 0.0044 -180.0015 180.0071 0.0077 -0.0035 -180.0029 -180.004 -0.0045 0.0019 180.0014 0.0013 180.0007 180.0005 -0.0001 -0.0259 180.0225 -180.0252 0.0233 -0.0008 -180.0003 -180.0005 0.0 0.0068 -180.0069 180.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 327.6125999999998 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.331020 0.000000 6.331090 5.106600 0.000000 4.578339 5.830267 8.979791 0.000000 4.578531 8.979754 5.830198 9.134200 0.000000 6.348271 5.030096 9.296839 2.286941 10.703846 0.000000 6.348458 9.296694 5.029885 10.703829 2.287017 11.970600 0.000000 2.998611 4.048551 6.425471 2.562026 7.148099 3.566906 8.431007 0.000000 2.998774 6.425378 4.048457 7.148078 2.562081 8.431007 3.566902 4.875200 0.000000 2.719014 3.617574 5.049986 3.960493 6.155729 4.780167 7.207836 1.401238 3.716996 0.000000 2.719104 5.049903 3.617555 6.155694 3.960546 7.207837 4.780164 3.716996 1.401238 2.431200 0.000000 4.024489 2.373886 4.234697 4.867050 6.758997 5.082655 7.393144 2.430092 4.200575 1.408048 2.799451 0.000000 4.024615 4.234430 2.373892 6.758911 4.867264 7.393070 5.082781 4.200538 2.430229 2.799416 1.408149 2.407900 0.000000 1.738000 4.792192 4.792214 4.781576 4.781606 5.997234 5.997233 2.437615 2.437615 1.399856 1.399857 2.422573 2.422611 0.000000 4.549100 2.840267 2.840403 6.223084 6.223153 6.460908 6.460907 3.714359 3.714359 2.441096 2.441096 1.397196 1.397059 2.811100 0.000000 5.209838 1.224488 5.200912 4.723536 8.246992 4.261199 8.834541 2.824226 5.689275 2.494792 4.288096 1.488749 3.776664 3.778654 2.501687 0.000000 5.209846 5.200765 1.224496 8.246889 4.723536 8.834513 4.261139 5.689226 2.824125 4.288046 2.494706 3.776763 1.488739 3.778580 2.501687 5.003200 0.000000 4.362192 3.538387 7.040882 2.300598 8.459960 2.377094 9.618172 1.368806 6.103120 2.412422 4.843611 2.808292 5.035699 3.691953 4.205483 2.425247 6.494968 0.000000 4.362359 7.040754 3.538231 8.459935 2.300689 9.618173 2.377092 6.103121 1.368804 4.843611 2.412421 5.035767 2.808429 3.691954 4.205483 6.495001 2.425158 7.256000 0.000000 5.307194 2.362294 6.623700 3.530328 8.997645 2.773077 9.871813 2.399973 6.505154 2.858827 5.138432 2.546684 4.953913 4.258028 3.832204 1.489586 6.303626 1.339604 7.496958 0.000000 5.307335 6.623540 2.362106 8.997607 3.530425 9.871814 2.773077 6.505155 2.399970 5.138432 2.858825 4.954011 2.546786 4.258027 3.832204 6.303639 1.489530 7.496958 1.339603 7.498600 0.000000 5.133793 4.755563 8.503465 1.349332 9.524058 1.217542 10.861432 2.430431 7.304008 3.735429 6.132855 4.272874 6.456733 4.866631 5.670023 3.766392 7.929203 1.465190 8.529734 2.394524 8.871534 0.000000 5.133982 8.503339 4.755378 9.524044 1.349429 10.861432 1.217540 7.304009 2.430429 6.132856 3.735428 6.456793 4.273011 4.866631 5.670023 7.929240 3.766314 8.529734 1.465190 8.871534 2.394524 9.731200 0.000000 5.635300 2.558090 2.558284 7.006394 7.006470 6.943242 6.943241 4.589625 4.589625 3.426009 3.426008 2.161481 2.161342 3.897300 1.086200 2.718983 2.719022 4.846277 4.846277 4.193793 4.193792 6.297085 6.297085 0.000000 2.551708 5.059388 7.110161 2.163330 7.022873 3.801391 8.541269 1.011318 4.984862 2.094706 4.033554 3.343297 4.790188 2.641361 4.529571 3.835239 6.257790 2.061257 6.301611 3.291188 6.890506 2.584758 7.364733 5.475597 0.000000 2.551805 7.110021 5.059294 7.022766 2.163445 8.541169 3.801479 4.984764 1.011317 4.033463 2.094648 4.790124 3.343390 2.641270 4.529517 6.257772 3.835140 6.301514 2.061313 6.890415 3.291225 7.364633 2.584848 5.475552 4.887101 0.000000 6.356826 2.617522 7.402085 3.967025 10.074041 2.526020 10.897522 3.397737 7.570405 3.941851 6.193651 3.518289 5.914595 5.341273 4.701115 2.210395 7.200960 2.147887 8.528179 1.083387 8.459763 2.654666 9.919670 4.883614 4.204607 7.972223 0.000000 6.357039 7.401888 2.617242 10.074040 3.967224 10.897542 2.526106 7.570438 3.397807 6.193681 3.941895 5.914708 3.518386 5.341319 4.701108 7.200960 2.210367 8.528201 2.147972 8.459769 1.083434 9.919697 2.654765 4.883586 7.972358 4.204741 9.387600 0.000000 5.377207 6.658309 9.959829 0.981000 9.954903 2.433454 11.598871 3.542899 8.057994 4.940639 7.108496 5.831850 7.738315 5.724171 7.195997 5.600336 9.225897 3.181581 9.385144 4.312074 9.957858 1.943822 10.408192 7.960116 3.086134 7.875958 4.576333 11.036490 0.000000 5.377411 9.959791 6.658224 9.954914 0.981000 11.598892 2.433550 8.058020 3.542954 7.108535 4.940693 7.738400 5.832061 5.724206 7.196064 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22404 0.97472 1.00909 1.08750 0.93421 1.80266 1.78313 1.80291 0.22675 0.22832 0.22739 0.92750 0.68008 0.92482 0.93142 0.53235 0.95942 1.13245 0.85922 0.97169 0.84917 1.34400 1.07727 0.97955 0.44754 0.19335 0.34846 1.13245 0.85922 0.97169 0.84918 1.34401 1.07728 0.97952 0.44755 0.19336 0.34845 1.13224 0.85948 0.94642 0.87134 1.18695 1.03365 1.27165 0.40609 0.22276 0.51361 1.13224 0.85948 0.94642 0.87137 1.18693 1.03361 1.27165 0.40610 0.22280 0.51364 1.13249 0.85918 0.97688 0.84143 1.10951 1.26894 1.01888 0.21503 0.40942 0.35673 1.13249 0.85918 0.97688 0.84142 1.10952 1.26894 1.01888 0.21503 0.40941 0.35672 1.15902 0.83120 0.82019 0.73938 0.96820 1.02125 1.16720 0.09193 0.19809 0.44998 1.15902 0.83120 0.82019 0.73938 0.96820 1.02124 1.16721 0.09193 0.19808 0.44998 1.17428 0.81377 0.76100 0.26749 0.85712 0.93616 0.81600 -0.12064 -0.18002 0.17455 1.17428 0.81377 0.76100 0.26758 0.85711 0.93614 0.81598 -0.12064 -0.18001 0.17457 1.17425 0.81370 0.74830 0.48274 0.93895 0.89763 0.81387 -0.00710 -0.27506 0.24285 1.17425 0.81370 0.74831 0.48264 0.93898 0.89760 0.81388 -0.00718 -0.27513 0.24284 1.17418 0.81386 0.71889 0.79948 0.95620 0.76683 0.92307 0.27077 -0.05013 0.28698 1.17433 0.81384 0.75279 0.62398 0.91758 0.99540 0.71492 0.27888 0.19370 0.17485 1.17446 0.81378 0.78383 0.30510 0.92738 0.88002 0.72659 0.01663 0.08269 0.17509 1.17446 0.81378 0.78384 0.30511 0.92740 0.88002 0.72660 0.01658 0.08268 0.17510 1.17426 0.81393 0.76829 0.28957 0.84621 0.96225 0.82807 -0.07847 -0.02985 0.21590 1.17426 0.81393 0.76829 0.28955 0.84620 0.96226 0.82807 -0.07850 -0.02986 0.21590 1.17431 0.81393 0.74975 0.58844 0.95258 0.92399 0.76479 0.19620 0.04114 0.21486 1.17431 0.81393 0.74975 0.58845 0.95257 0.92399 0.76480 0.19618 0.04116 0.21485 1.17447 0.81385 0.80547 0.15574 0.93342 0.82447 0.75364 0.13672 0.11573 0.16056 1.17447 0.81385 0.80547 0.15583 0.93341 0.82444 0.75362 0.13672 0.11572 0.16056 0.50396 0.16406 0.48375 0.15940 0.48375 0.15940 0.50578 0.18878 0.50575 0.18881 0.47165 0.12500 0.47165 0.12501 -0.0003 -11.1037 -0.0014 11.1037 -142.1141 -139.9259 -135.8175 0.0019 0.0121 -0.0107 -2.8282 -0.6401 3.4683 0.0019 0.0121 -0.0107 0.0040 -87.8925 0.0653 -0.0059 -170.5752 -0.1528 0.0004 22.2510 0.0580 -0.0158 -9859.9624 -2580.1049 -132.8848 0.0287 0.4584 0.0046 -0.3154 0.0125 -0.1999 -1409.3031 -1489.5968 -439.8830 -0.2278 -0.0286 0.0009 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 0 0 0 0 327.6125999999998 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.518027 0.000000 6.518024 5.123340 0.000000 4.568419 6.025989 9.111379 0.000000 4.568417 9.111381 6.025986 9.116068 0.000000 6.418523 5.249591 9.473632 2.335164 10.775513 0.000000 6.418522 9.473633 5.249589 10.775513 2.335165 12.138862 0.000000 3.057155 4.158110 6.506056 2.609484 7.166706 3.634484 8.516737 0.000000 3.057155 6.506060 4.158109 7.166707 2.609481 8.516739 3.634482 4.887226 0.000000 2.807273 3.717235 5.144349 3.993456 6.200798 4.854618 7.316490 1.389582 3.740940 0.000000 2.807274 5.144354 3.717231 6.200802 3.993453 7.316493 4.854614 3.740942 1.389581 2.468416 0.000000 4.149082 2.428250 4.302650 4.941810 6.846177 5.188511 7.537442 2.446571 4.245079 1.440769 2.855589 0.000000 4.149082 4.302656 2.428246 6.846181 4.941807 7.537446 5.188506 4.245081 2.446570 2.855590 1.440769 2.462541 0.000000 1.835123 4.884116 4.884112 4.807104 4.807101 6.074695 6.074692 2.443614 2.443613 1.412183 1.412183 2.457720 2.457721 0.000000 4.645408 2.894759 2.894753 6.292067 6.292063 6.586254 6.586249 3.722608 3.722607 2.456548 2.456548 1.408130 1.408130 2.810285 0.000000 5.350333 1.275384 5.240806 4.858272 8.341433 4.416731 8.984965 2.882734 5.740974 2.546796 4.351503 1.495915 3.828518 3.830752 2.522809 0.000000 5.350333 5.240808 1.275381 8.341434 4.858273 8.984966 4.416731 5.740973 2.882736 4.351501 2.546796 3.828513 1.495912 3.830750 2.522804 5.043479 0.000000 4.439907 3.650474 7.129913 2.380213 8.509244 2.445881 9.739356 1.391863 6.141525 2.426480 4.894887 2.829095 5.102243 3.722801 4.236760 2.482976 6.564312 0.000000 4.439906 7.129914 3.650472 8.509243 2.380213 9.739355 2.445881 6.141522 1.391862 4.894883 2.426476 5.102238 2.829090 3.722797 4.236755 6.564310 2.482976 7.321338 0.000000 5.393236 2.406262 6.636795 3.677697 9.033099 2.951376 9.967639 2.426197 6.510015 2.850494 5.153393 2.503313 4.965366 4.262661 3.808866 1.467055 6.309745 1.381450 7.521850 0.000000 5.393234 6.636795 2.406259 9.033098 3.677698 9.967638 2.951377 6.510012 2.426197 5.153388 2.850490 4.965359 2.503307 4.262657 3.808859 6.309742 1.467053 7.521849 1.381450 7.467190 0.000000 5.172077 4.907929 8.615605 1.407554 9.549764 1.246478 10.970591 2.455135 7.338788 3.755821 6.185790 4.317736 6.537825 4.896006 5.724446 3.858765 8.015572 1.490326 8.594955 2.502104 8.907307 0.000000 5.172076 8.615606 4.907926 9.549764 1.407555 10.970591 1.246478 7.338786 2.455133 6.185786 3.755817 6.537820 4.317731 4.896003 5.724441 8.015571 3.858764 8.594956 1.490326 8.907309 2.502104 9.786762 0.000000 5.740599 2.574132 2.574123 7.091578 7.091573 7.083789 7.083782 4.605271 4.605269 3.447671 3.447670 2.163056 2.163055 3.905476 1.095191 2.720900 2.720894 4.880742 4.880735 4.166207 4.166198 6.362024 6.362017 0.000000 2.588429 5.182549 7.214057 2.159947 7.033882 3.830418 8.622112 1.025171 5.007414 2.102154 4.068487 3.380487 4.851015 2.662195 4.553608 3.907272 6.329144 2.082866 6.350311 3.333714 6.915106 2.583943 7.401601 5.507390 0.000000 2.588429 7.214062 5.182548 7.033885 2.159944 8.622115 3.830416 5.007415 1.025171 4.068487 2.102154 4.851015 3.380487 2.662195 4.553607 6.329146 3.907274 6.350314 2.082866 6.915110 3.333713 7.401604 2.583942 5.507389 4.915514 0.000000 6.432823 2.686730 7.448901 4.075851 10.124039 2.665334 11.021149 3.407298 7.592948 3.942404 6.228789 3.504393 5.956567 5.354448 4.717988 2.214757 7.240193 2.143193 8.577208 1.092467 8.458298 2.712143 9.977876 4.902893 4.220375 8.007575 0.000000 6.432821 7.448900 2.686727 10.124038 4.075852 11.021148 2.665335 7.592944 3.407297 6.228783 3.942399 5.956560 3.504386 5.354444 4.717981 7.240190 2.214754 8.577207 2.143192 8.458297 1.092467 9.977875 2.712142 4.902883 8.007570 4.220374 9.421122 0.000000 5.386336 6.849308 10.101789 0.993200 9.954197 2.436138 11.686024 3.602333 8.097474 4.986634 7.171441 5.911779 7.838940 5.770047 7.273510 5.731475 9.334001 3.253067 9.453498 4.456268 10.010696 1.984405 10.452507 8.051309 3.109388 7.909804 4.677873 11.102469 0.000000 5.386336 10.101791 6.849305 9.954197 0.993200 11.686025 2.436137 8.097473 3.602330 7.171438 4.986630 7.838936 5.911775 5.770044 7.273507 9.334000 5.731475 9.453499 3.253067 10.010698 4.456268 10.452507 1.984405 8.051304 7.909802 3.109386 11.102471 4.677874 10.761174 0.000000 0.4565561 0.1332795 0.1031636 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= 236 236 236 236 236 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 64049 LenC2= 10034 LenP2D= 32236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.15D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1556.65879230862 -1554.56847472060 2.090317588025 -1556.35441145038 -1.785936729775 -1557.07539945094 -0.720988000561 -1557.14371321236 -0.068313761428 -1557.21041654388 -0.066703331519 -1557.22330650288 -0.012889958993 -1557.22469443689 -0.001387934014 -1557.22478039783 -0.000085960939 -1557.22479600678 -0.000015608951 -1557.22491806277 -0.000122055991 -1557.22491696799 0.000001094783 -1557.22491872945 -0.000001761459 -1557.22491874563 -0.000000016183 -1557.22491879852 -0.000000052892 -1557.22491880457 -0.000000006046 -1557.22491880492 -0.000000000348 -1557.22491880497 -0.000000000050 -1557.22491880495 0.000000000016 -1557.22491880495 -0.000000000003 -1557.22491880 20 1.552810520045e+03 -7.596045951108e+03 2.518018798861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20279863e-04 -4.36851824e+00 -5.63478870e-04 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 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000006920 -0.041920280 -0.000015462 -0.000626877 0.071465656 -0.000024016 0.000612156 0.071478537 0.000011712 0.007878119 -0.038276795 -0.000046539 -0.007874454 -0.038198610 -0.000004526 -0.047669002 0.011823334 0.000082649 0.047663557 0.011818643 0.000055146 0.023094291 0.007948169 0.000004075 -0.023113234 0.007959281 0.000045622 -0.009959409 -0.016594827 0.000019683 0.009925737 -0.016555992 -0.000102469 -0.014274948 0.012169623 -0.000041936 0.014383330 0.012023110 0.000058056 0.000009124 0.022294617 0.000025893 -0.000069896 -0.006066589 0.000004987 -0.013382034 -0.050826825 0.000147875 0.013376243 -0.050758417 -0.000009530 -0.012778285 -0.017241392 -0.000025863 0.012797444 -0.017263012 -0.000008792 0.031126670 0.039616356 -0.000095646 -0.031100624 0.039586309 -0.000009789 0.026458208 0.009608921 -0.000013661 -0.026461772 0.009540006 -0.000046791 -0.000004744 0.005092977 -0.000006199 -0.001549298 -0.010281031 -0.000007907 0.001561075 -0.010281645 -0.000021496 -0.005555213 -0.001463862 0.000010155 0.005524216 -0.001483045 0.000001932 -0.007967242 -0.007609683 0.000007704 0.007969942 -0.007603535 0.000005131 0.071478537 0.020185821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.25623665212 -1557.25630028291 -0.000063630791 -1557.25627642051 0.000023862403 -1557.25630241161 -0.000025991099 -1557.25630333436 -0.000000922753 -1557.25630346679 -0.000000132422 -1557.25630350029 -0.000000033505 -1557.25630350113 -0.000000000834 -1557.25630350127 -0.000000000146 -1557.25630350127 -0.000000000004 -1557.25630350 10 1.551129961564e+03 -7.529982611844e+03 2.485881291887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -100.757267 -18.851546 -18.851546 -18.805063 -18.805063 -18.749221 -18.749221 -14.091486 -14.091484 -10.080269 -10.080260 -10.011263 -10.011257 -10.007938 -10.007932 -10.006689 -9.997118 -9.997110 -9.952352 -9.952351 -9.941134 -9.941129 -9.939309 -9.236033 -7.061535 -7.048480 -7.047590 -1.055829 -1.055825 -0.978005 -0.977991 -0.950820 -0.946959 -0.938847 -0.936183 -0.847026 -0.806454 -0.767710 -0.760583 -0.744747 -0.705087 -0.688317 -0.657993 -0.626716 -0.604306 -0.588781 -0.588124 -0.556457 -0.556399 -0.527601 -0.520719 -0.491648 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57.411513 57.405841 57.394584 57.397415 57.403010 57.410219 57.401987 57.389443 57.385306 57.402436 57.389058 80.071633 80.072261 105.852722 105.852577 105.842169 105.842033 105.843348 105.843521 562.024173 1.551129961564D+03 PT2381.100S Wed Jun 7 13:23:03 2017 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 27 28 29 30 Cl O O O O O O N N C C C C C C C C C C C C C C H H H H H H H -0.000109 -0.202704 -0.202719 -0.444196 -0.444246 -0.188485 -0.188463 -0.446436 -0.446423 0.500300 0.500232 0.169873 0.170106 -0.660119 -0.640286 0.114418 0.114428 0.209848 0.209892 -0.419999 -0.420003 0.125927 0.125902 0.331981 0.356857 0.356855 0.305440 0.305437 0.403350 0.403340 0.00000 -18.74922 -18.74922 -14.09149 -14.09148 -10.08027 -10.08026 -10.01126 -10.01126 -10.00794 -10.00793 -10.00669 -9.99712 -9.99711 -9.95235 -9.95235 -9.94113 -9.94113 -9.93931 -9.23603 -7.06154 -7.04848 -7.04759 -1.05583 -1.05582 -0.97800 -0.97799 -0.95082 -0.94696 -0.93885 -0.93618 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97504 1.00942 1.08905 0.93730 1.80237 1.78183 1.80304 0.22707 0.22898 0.22764 0.92026 0.65636 0.92339 0.94634 0.57153 0.97455 1.13255 0.85914 0.97671 0.86956 1.33886 1.03748 0.98159 0.45864 0.21396 0.36019 1.13255 0.85914 0.97671 0.86956 1.33886 1.03748 0.98159 0.45864 0.21396 0.36019 1.13232 0.85944 0.94796 0.89181 1.17123 1.01168 1.27224 0.40952 0.24490 0.52450 1.13232 0.85944 0.94796 0.89181 1.17123 1.01168 1.27224 0.40952 0.24490 0.52450 1.13256 0.85911 0.98159 0.85262 1.07866 1.27586 1.01292 0.21156 0.42579 0.36254 1.13256 0.85911 0.98159 0.85262 1.07866 1.27586 1.01292 0.21156 0.42579 0.36253 1.15906 0.83118 0.82122 0.75057 0.96598 1.01989 1.15385 0.09530 0.20998 0.44402 1.15906 0.83118 0.82122 0.75057 0.96598 1.01989 1.15385 0.09530 0.20997 0.44402 1.17432 0.81381 0.76065 0.30582 0.85781 0.92523 0.81015 -0.10130 -0.19783 0.17811 1.17432 0.81381 0.76065 0.30582 0.85781 0.92523 0.81015 -0.10130 -0.19783 0.17811 1.17430 0.81374 0.74732 0.50597 0.93476 0.87950 0.80759 -0.02485 -0.27000 0.24675 1.17430 0.81374 0.74732 0.50597 0.93476 0.87950 0.80759 -0.02486 -0.27000 0.24675 1.17431 0.81388 0.71636 0.82945 0.94009 0.72190 0.91828 0.25843 -0.04659 0.28482 1.17436 0.81384 0.75240 0.63852 0.91242 0.99307 0.70842 0.27454 0.19091 0.17609 1.17451 0.81385 0.78209 0.31242 0.91890 0.86749 0.72511 0.02619 0.06509 0.18624 1.17451 0.81385 0.78209 0.31241 0.91890 0.86750 0.72511 0.02619 0.06509 0.18624 1.17435 0.81398 0.76604 0.34299 0.82607 0.94013 0.82112 -0.10726 -0.04356 0.21930 1.17435 0.81398 0.76604 0.34299 0.82607 0.94013 0.82112 -0.10726 -0.04356 0.21930 1.17435 0.81395 0.75161 0.59335 0.95866 0.90597 0.75662 0.19080 0.02574 0.22025 1.17435 0.81395 0.75161 0.59335 0.95866 0.90597 0.75662 0.19081 0.02574 0.22025 1.17460 0.81388 0.80315 0.23545 0.90904 0.80377 0.73847 0.12292 0.11719 0.17035 1.17460 0.81388 0.80315 0.23545 0.90904 0.80377 0.73847 0.12292 0.11719 0.17035 0.50035 0.17258 0.47561 0.15723 0.47561 0.15723 0.50330 0.20341 0.50330 0.20341 0.46641 0.12827 0.46641 0.12827 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 27 28 29 30 Cl O O O O O O N N C C C C C C C C C C C C C C H H H H H H H -0.042008 -0.228669 -0.228667 -0.465597 -0.465598 -0.193216 -0.193216 -0.451037 -0.451036 0.473226 0.473226 0.184921 0.184920 -0.610926 -0.634567 0.128120 0.128122 0.246829 0.246829 -0.391314 -0.391315 0.111188 0.111188 0.327069 0.367153 0.367153 0.293294 0.293294 0.405316 0.405316 0.00000 -1.44348086e-05 -4.26952985e+00 -1.81654243e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -10.8521 0.0000 10.8521 -142.8293 -144.1594 -136.9964 0.0001 0.0013 -0.0007 -1.5009 -2.8310 4.3319 0.0001 0.0013 -0.0007 -0.0006 -98.7187 -0.0812 0.0013 -160.6421 -0.0369 0.0005 22.4168 -0.0388 -0.0054 -10078.8128 -2792.4558 -135.0356 0.0245 0.1295 0.0079 0.0197 0.0564 0.0171 -1483.3192 -1520.6523 -471.6081 0.0531 0.0535 0.0042 0 -1557.2563035 8.09E-9 5.777E-5 -1.1158944,-2.1047864,3.2206808,0.0000537,0.0009958,-0.0004988 C01[X(C14H7Cl1N2O6)] -0.0000144 -4.2695298 -0.0000182 @ 0.000000059 -0.000053845 0.000000215 -0.000005162 -0.000083664 -0.000007658 0.000005394 -0.000079831 -0.000004512 0.000054689 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327.6125999999998 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000072775 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H7ClN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.6125999999998 0 1 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31050.inp" -scrdir="/scratch/" chk=000072775-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 000072775 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000178 0.000058 0.001139 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.695029e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1935.7150302867 252 592 252 85 85 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 30 30 30 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 0 0 0 0 327.6125999999998 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.518027 0.000000 6.518024 5.123340 0.000000 4.568420 6.025989 9.111379 0.000000 4.568417 9.111381 6.025987 9.116068 0.000000 6.418522 5.249591 9.473632 2.335164 10.775512 0.000000 6.418522 9.473634 5.249589 10.775514 2.335165 12.138862 0.000000 3.057156 4.158110 6.506056 2.609485 7.166705 3.634484 8.516737 0.000000 3.057155 6.506060 4.158109 7.166707 2.609482 8.516738 3.634483 4.887225 0.000000 2.807274 3.717234 5.144349 3.993456 6.200799 4.854617 7.316491 1.389581 3.740940 0.000000 2.807274 5.144354 3.717231 6.200802 3.993453 7.316493 4.854614 3.740942 1.389580 2.468416 0.000000 4.149082 2.428250 4.302650 4.941810 6.846176 5.188510 7.537442 2.446570 4.245078 1.440769 2.855589 0.000000 4.149082 4.302656 2.428246 6.846181 4.941807 7.537446 5.188506 4.245080 2.446570 2.855590 1.440769 2.462541 0.000000 1.835123 4.884116 4.884112 4.807105 4.807101 6.074695 6.074693 2.443614 2.443613 1.412183 1.412184 2.457720 2.457721 0.000000 4.645408 2.894758 2.894753 6.292067 6.292064 6.586253 6.586250 3.722608 3.722607 2.456548 2.456548 1.408130 1.408130 2.810285 0.000000 5.350333 1.275384 5.240806 4.858273 8.341433 4.416731 8.984966 2.882734 5.740974 2.546796 4.351503 1.495916 3.828518 3.830752 2.522809 0.000000 5.350333 5.240808 1.275381 8.341434 4.858272 8.984966 4.416731 5.740973 2.882735 4.351501 2.546795 3.828514 1.495912 3.830750 2.522805 5.043479 0.000000 4.439908 3.650474 7.129912 2.380213 8.509244 2.445880 9.739356 1.391864 6.141525 2.426480 4.894887 2.829095 5.102243 3.722801 4.236760 2.482976 6.564312 0.000000 4.439906 7.129913 3.650472 8.509244 2.380214 9.739355 2.445882 6.141522 1.391862 4.894883 2.426476 5.102238 2.829090 3.722798 4.236756 6.564311 2.482976 7.321338 0.000000 5.393237 2.406262 6.636795 3.677698 9.033099 2.951376 9.967640 2.426197 6.510015 2.850494 5.153393 2.503313 4.965365 4.262661 3.808865 1.467055 6.309745 1.381450 7.521850 0.000000 5.393235 6.636795 2.406259 9.033098 3.677698 9.967637 2.951378 6.510011 2.426197 5.153388 2.850490 4.965359 2.503307 4.262657 3.808860 6.309742 1.467053 7.521849 1.381449 7.467190 0.000000 5.172077 4.907929 8.615605 1.407554 9.549764 1.246477 10.970591 2.455135 7.338788 3.755821 6.185790 4.317735 6.537825 4.896006 5.724446 3.858765 8.015572 1.490326 8.594955 2.502104 8.907307 0.000000 5.172076 8.615606 4.907926 9.549765 1.407556 10.970590 1.246478 7.338786 2.455133 6.185786 3.755817 6.537820 4.317731 4.896003 5.724442 8.015571 3.858763 8.594956 1.490326 8.907309 2.502104 9.786762 0.000000 5.740599 2.574131 2.574123 7.091578 7.091573 7.083788 7.083782 4.605270 4.605268 3.447672 3.447670 2.163056 2.163055 3.905476 1.095191 2.720900 2.720894 4.880742 4.880735 4.166206 4.166198 6.362024 6.362017 0.000000 2.588428 5.182549 7.214057 2.159947 7.033882 3.830418 8.622112 1.025172 5.007414 2.102154 4.068487 3.380487 4.851015 2.662195 4.553608 3.907273 6.329144 2.082867 6.350311 3.333714 6.915106 2.583944 7.401601 5.507391 0.000000 2.588429 7.214063 5.182548 7.033886 2.159943 8.622115 3.830416 5.007415 1.025172 4.068487 2.102155 4.851015 3.380487 2.662196 4.553608 6.329146 3.907274 6.350315 2.082866 6.915111 3.333714 7.401604 2.583942 5.507390 4.915514 0.000000 6.432823 2.686730 7.448901 4.075851 10.124039 2.665335 11.021149 3.407297 7.592947 3.942403 6.228788 3.504393 5.956566 5.354448 4.717987 2.214756 7.240192 2.143193 8.577208 1.092467 8.458297 2.712142 9.977876 4.902893 4.220376 8.007575 0.000000 6.432821 7.448900 2.686727 10.124038 4.075853 11.021147 2.665336 7.592943 3.407297 6.228784 3.942399 5.956560 3.504386 5.354444 4.717982 7.240190 2.214754 8.577207 2.143192 8.458297 1.092467 9.977875 2.712142 4.902884 8.007571 4.220375 9.421122 0.000000 5.386337 6.849308 10.101789 0.993199 9.954197 2.436137 11.686025 3.602333 8.097474 4.986634 7.171442 5.911779 7.838940 5.770047 7.273510 5.731475 9.334001 3.253067 9.453499 4.456268 10.010696 1.984405 10.452508 8.051309 3.109389 7.909805 4.677873 11.102469 0.000000 5.386336 10.101791 6.849306 9.954198 0.993200 11.686025 2.436137 8.097473 3.602331 7.171439 4.986631 7.838936 5.911776 5.770045 7.273507 9.334000 5.731475 9.453500 3.253067 10.010698 4.456268 10.452508 1.984406 8.051305 7.909803 3.109386 11.102471 4.677874 10.761175 0.000000 C14H7ClN2O6 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 0 0 0 0 327.6125999999998 AuxInfo=1/0/N:15,20,21,12,13,18,19,16,17,14,10,11,22,23,1,8,9,2,3,4,6,5,7/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)(20,22)(21,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,23.1/rA:30ClO1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s10s11;s12s13;s2s12;s3s13;s8;s9;s16s18;s17s19;s4s6s18;s5s7s19;s15;s8;s9;s20;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4565561 0.1332795 0.1031636 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= 12246 NPrTT= 64049 LenC2= 10034 LenP2D= 32236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.15D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 236 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1556.66826617201 -1554.26860609745 2.399660074559 -1556.24034004647 -1.971733949027 -1557.08551980059 -0.845179754114 -1557.12759671580 -0.042076915209 -1557.22794662056 -0.100349904765 -1557.25275316841 -0.024806547847 -1557.25586936998 -0.003116201571 -1557.25617307909 -0.000303709109 -1557.25621842882 -0.000045349732 -1557.25622456125 -0.000006132431 -1557.25630296748 -0.000078406233 -1557.25630293941 0.000000028074 -1557.25630327886 -0.000000339452 -1557.25630343425 -0.000000155386 -1557.25630349476 -0.000000060510 -1557.25630350105 -0.000000006298 -1557.25630350136 -0.000000000307 -1557.25630350134 0.000000000019 -1557.25630350137 -0.000000000027 -1557.25630350 20 1.551129960718e+03 -7.529982554457e+03 2.485881259951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429451. IVT= 213058 IEndB= 213058 NGot= 4160749568 MDV= 3652417130 LenX= 3652417130 LenY= 3652353185 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225692. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.53D-14 1.08D-09 XBig12= 1.26D+03 2.33D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.53D-14 1.08D-09 XBig12= 5.11D+02 4.49D+00. 90 vectors produced by pass 2 Test12= 1.53D-14 1.08D-09 XBig12= 4.53D+00 4.42D-01. 90 vectors produced by pass 3 Test12= 1.53D-14 1.08D-09 XBig12= 6.22D-03 8.51D-03. 88 vectors produced by pass 4 Test12= 1.53D-14 1.08D-09 XBig12= 3.85D-06 2.40D-04. 31 vectors produced by pass 5 Test12= 1.53D-14 1.08D-09 XBig12= 3.25D-10 1.74D-06. 2 vectors produced by pass 6 Test12= 1.53D-14 1.08D-09 XBig12= 9.01D-14 4.38D-08. 1 vectors produced by pass 7 Test12= 1.53D-14 1.08D-09 XBig12= 5.33D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 482 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.773 0.000 253.032 -0.003 -0.001 72.692 626.865 0.000 735.440 -0.006 0.001 110.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1956.900S Wed Jun 7 13:27:59 2017 -100.75727 -18.85155 -18.85155 -18.80506 -18.80506 -18.74922 -18.74922 -14.09149 -14.09148 -10.08027 -10.08026 -10.01126 -10.01126 -10.00794 -10.00793 -10.00669 -9.99712 -9.99711 -9.95235 -9.95235 -9.94113 -9.94113 -9.93931 -9.23603 -7.06154 -7.04848 -7.04759 -1.05583 -1.05582 -0.97800 -0.97799 -0.95082 -0.94696 -0.93885 -0.93618 -0.84703 -0.80645 -0.76771 -0.76058 -0.74475 -0.70509 -0.68832 -0.65799 -0.62672 -0.60431 -0.58878 -0.58812 -0.55646 -0.55640 -0.52760 -0.52072 -0.49165 -0.47395 -0.46479 -0.45271 -0.45189 -0.44742 -0.44596 -0.44545 -0.43107 -0.42994 -0.42442 -0.40068 -0.40030 -0.38643 -0.38426 -0.37624 -0.36548 -0.36356 -0.35429 -0.34949 -0.34768 -0.34078 -0.32871 -0.32234 -0.31738 -0.31504 -0.28310 -0.27510 -0.27454 -0.26119 -0.22536 -0.22254 -0.21010 -0.20676 -0.14491 -0.12896 -0.08727 -0.08208 -0.06895 -0.02955 -0.02687 -0.00045 0.00007 0.00666 0.05136 0.06308 0.06720 0.09127 0.10546 0.10912 0.11279 0.12171 0.12237 0.13234 0.13374 0.14686 0.15159 0.15838 0.16560 0.18867 0.19597 0.19882 0.20932 0.21734 0.22378 0.22917 0.22931 0.23657 0.24396 0.24883 0.26513 0.26790 0.26984 0.27623 0.27831 0.28309 0.28538 0.29340 0.30884 0.31579 0.31840 0.31977 0.33065 0.33685 0.33772 0.35954 0.36313 0.36763 0.37444 0.37573 0.37957 0.39387 0.40031 0.40493 0.40747 0.41550 0.42631 0.43146 0.44216 0.45007 0.45095 0.47834 0.48192 0.48940 0.49336 0.51435 0.53889 0.53906 0.54479 0.54987 0.55509 0.55891 0.58417 0.58496 0.59356 0.59934 0.61396 0.62181 0.63756 0.64469 0.64927 0.66169 0.67471 0.68864 0.70456 0.70795 0.72886 0.73849 0.76259 0.76701 0.76823 0.77689 0.77849 0.78004 0.78662 0.80636 0.81351 0.82773 0.83146 0.83756 0.85735 0.86335 0.88010 0.91907 0.93455 0.93985 0.94802 0.97065 0.99759 1.00924 1.02228 1.03812 1.03895 1.04121 1.07776 1.10220 1.10417 1.12588 1.15796 1.16691 1.22794 1.23448 1.26710 1.32048 1.34315 1.38503 1.43138 1.46066 1.57561 1.57767 1.68025 1.68290 1.68466 1.68788 5.83033 5.86602 5.90657 8.84048 22.20029 22.38277 22.40739 22.46897 22.48972 22.53683 22.53725 22.57968 22.58927 22.66941 22.69436 22.70598 22.72818 22.77261 31.45609 31.47350 41.42506 41.42596 41.49733 41.49877 41.55578 41.55628 217.75033 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 27 28 29 30 Cl O O O O O O N N C C C C C C C C C C C C C C H H H H H H H -0.042008 -0.228668 -0.228668 -0.465597 -0.465598 -0.193216 -0.193216 -0.451037 -0.451036 0.473226 0.473226 0.184921 0.184920 -0.610926 -0.634567 0.128120 0.128122 0.246829 0.246830 -0.391313 -0.391315 0.111188 0.111188 0.327069 0.367153 0.367154 0.293294 0.293294 0.405316 0.405316 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 19 20 21 22 23 Cl O O O O O O N N C C C C C C C C C C C C C C -0.042008 -0.228668 -0.228668 -0.060281 -0.060282 -0.193216 -0.193216 -0.083884 -0.083882 0.473226 0.473226 0.184921 0.184920 -0.610926 -0.307497 0.128120 0.128122 0.246829 0.246830 -0.098019 -0.098021 0.111188 0.111188 0.00000 1.60744105e-07 -4.26952746e+00 1.89187156e-05 3.47773257e+02 7.31332444e-05 2.53031869e+02 -3.44143762e-03 -6.96025021e-04 7.26919097e+01 0.0006 0.0010 0.0011 3.1010 4.9169 4.9725 36.3646 44.0671 66.5911 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 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|A|A|A|A|A|A|A|A|A|A|A|A 36.3583 44.0668 66.5911 67.8384 91.8448 105.3821 124.4443 131.6528 163.7454 179.2980 182.5123 192.9651 207.7471 266.9024 273.1955 317.9501 318.9386 338.2752 368.3994 391.2477 416.2858 465.0183 493.9317 501.8170 514.0711 528.6446 529.2217 549.9079 581.5581 601.6806 601.9431 608.1920 613.4457 631.4220 669.6831 690.0084 737.6717 738.6328 741.8873 742.9083 769.8670 770.0680 776.5849 800.7099 806.2421 906.3401 906.5642 929.4103 948.1348 994.4802 1026.0388 1028.7211 1064.8961 1101.0690 1113.5075 1124.3641 1225.3007 1235.6894 1249.3216 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