Gaussian 09 GINC-KIMIK2021 CBGUSER 000237577 EM64L-G09RevD.01 9-Jan-2018 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 368.81579999999997 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32033.inp" -scrdir="/scratch/" chk=000237577.chk nprocshared=4 mem=7GB #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 000237577 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 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 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 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 11 12 15 13 14 16 13 19 20 14 21 22 23 24 25 26 17 18 1.7617 1.7448 1.7531 1.7531 1.7448 1.7617 1.2149 1.2149 1.4953 1.4852 1.3952 1.4853 1.4953 1.3953 1.5436 1.1181 1.1138 1.5435 1.1187 1.1081 1.1081 1.1187 1.1139 1.1181 1.552 1.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 9 9 9 13 13 19 9 9 9 14 14 21 10 10 10 11 11 23 10 10 10 12 12 25 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 14 16 16 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 17 17 10 18 18 2 3 15 3 15 15 5 6 16 6 16 16 112.1176 116.2468 126.1685 112.1083 126.139 116.2296 110.6985 109.925 108.0022 110.1465 111.1464 106.8244 110.736 107.3283 112.9585 110.2141 110.252 105.1541 110.7453 112.9505 107.3232 110.2547 110.2118 105.1569 110.7038 107.9973 109.9256 111.1429 110.1493 106.8237 121.4141 118.8219 119.5476 121.4162 118.8224 119.542 107.9509 109.2797 110.1295 108.2752 109.6235 111.4953 108.278 109.2798 111.4995 107.9488 109.6249 110.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 7 9 9 9 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 13 19 20 13 19 20 14 21 22 14 21 22 7 17 7 17 11 23 24 11 23 24 12 25 26 12 25 26 8 18 8 18 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 1 2 3 1 2 3 4 5 6 4 5 6 -55.791 -177.7014 66.0982 99.8064 -22.1041 -138.3044 55.8173 -64.524 -179.9646 -96.8596 142.7991 27.3585 12.0712 -173.3372 163.7695 -21.6389 -55.8127 179.9645 64.5281 96.7297 -27.493 -142.9295 55.795 -66.09 177.7129 -99.6783 138.4366 22.2395 -163.6454 21.8011 -12.0846 173.3619 55.008 -179.2437 -63.5957 176.7884 -57.4633 58.1847 -65.0171 60.7312 176.3792 -55.0165 65.0037 -176.803 63.5893 -176.3906 -58.1973 179.2336 -60.7462 57.4471 -116.3466 2.2851 122.1672 68.9212 -172.447 -52.5649 -122.2212 -2.3319 116.2942 52.4739 172.3632 -69.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 11026 NPrTT= 51756 LenC2= 8916 LenP2D= 26697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.46D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00496 0.00666 0.00757 0.00899 0.01073 0.01401 0.02558 0.02741 0.02910 0.03716 0.04469 0.04575 0.04734 0.05291 0.05351 0.05678 0.06098 0.06166 0.07837 0.08140 0.08595 0.08924 0.08929 0.08997 0.09293 0.10025 0.10800 0.11005 0.11558 0.12593 0.15747 0.16282 0.17824 0.19585 0.23029 0.24866 0.24982 0.25000 0.25000 0.25000 0.25042 0.25240 0.26923 0.27365 0.27485 0.28155 0.28678 0.28975 0.29793 0.29946 0.31000 0.31120 0.31227 0.31694 0.31728 0.31758 0.32105 0.32130 0.32196 0.32277 0.32580 0.32732 0.32828 0.33315 0.33954 0.45390 0.46435 0.50011 0.61585 0.92240 0.97681 RFO step: Lambda=-1.19314065D-06. 1 2 3 0.00109649 0.00000116 0.00000000 0.00000067 0.00000037 0.00000037 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 A42 A43 A44 A45 A46 A47 A48 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 3.57341 3.46649 3.55534 3.55531 3.46649 3.57343 2.38653 2.38653 2.80752 2.80236 2.61196 2.80235 2.80752 2.61195 2.91940 2.08027 2.09218 2.91940 2.09250 2.07271 2.07272 2.09250 2.09217 2.08027 2.96563 2.96563 1.96566 2.05067 2.26642 1.96566 2.26639 2.05069 1.92911 1.89045 1.90130 1.92559 1.91314 1.90380 1.92031 1.89261 1.94636 1.91234 1.90523 1.88647 1.92032 1.94636 1.89258 1.90524 1.91235 1.88648 1.92913 1.90127 1.89046 1.91315 1.92559 1.90379 2.14433 2.06666 2.07220 2.14434 2.06669 2.07216 1.87974 1.90590 1.92606 1.88510 1.93023 1.93542 1.88516 1.90586 1.93534 1.87971 1.93026 1.92611 -0.98579 -3.09725 1.11723 2.12702 0.01555 -2.05315 0.98088 -1.11041 3.09764 -2.12744 2.06445 -0.01069 0.00474 -3.13830 3.11171 -0.03133 -0.98088 -3.09766 1.11040 2.12721 0.01044 -2.06469 0.98575 -1.11728 3.09722 -2.12685 2.05330 -0.01538 -3.10964 0.02943 -0.00290 3.13616 0.95980 3.10099 -1.11944 3.05024 -1.09175 0.97101 -1.13613 1.00506 3.06782 -0.95976 1.13615 -3.05022 1.11951 -3.06776 -0.97095 -3.10094 -1.00503 1.09179 -2.06204 0.01609 2.10694 1.08093 -3.12412 -1.03327 -2.11062 -0.01974 2.05842 1.03339 3.12427 -1.08076 -0.00022 0.00005 -0.00003 0.00001 0.00004 -0.00025 0.00004 0.00004 -0.00006 -0.00007 0.00002 -0.00005 -0.00005 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 0.00001 0.00000 -0.00005 -0.00003 -0.00004 0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00002 -0.00018 0.00015 0.00003 -0.00019 0.00013 0.00006 -0.00014 -0.00010 0.00001 -0.00021 0.00034 0.00008 -0.00026 -0.00009 0.00018 -0.00009 0.00033 -0.00008 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00004 0.00004 0.00009 -0.00004 -0.00004 0.00001 0.00052 -0.00067 -0.00018 -0.00016 -0.00067 0.00049 0.00019 0.00019 -0.00012 -0.00008 0.00013 -0.00007 -0.00011 0.00014 0.00001 -0.00008 -0.00003 0.00001 -0.00006 0.00001 0.00001 -0.00005 -0.00003 -0.00008 -0.00025 -0.00025 -0.00009 0.00010 -0.00004 -0.00009 -0.00003 0.00009 0.00008 0.00001 0.00000 -0.00001 -0.00017 0.00010 0.00009 -0.00003 -0.00001 -0.00002 -0.00008 0.00005 0.00008 -0.00002 0.00000 -0.00009 -0.00003 0.00005 0.00006 0.00002 0.00000 -0.00018 -0.00001 0.00011 -0.00022 0.00006 0.00016 -0.00022 0.00005 0.00017 -0.00005 -0.00025 -0.00043 0.00000 0.00048 0.00025 -0.00005 -0.00024 0.00032 -0.00002 0.00047 -0.00050 0.00011 0.00007 -0.00005 -0.00080 -0.00084 -0.00097 -0.00009 -0.00010 -0.00014 0.00096 0.00095 0.00091 -0.00083 0.00044 -0.00192 -0.00066 0.00009 0.00016 0.00011 -0.00086 -0.00079 -0.00084 -0.00009 0.00008 -0.00006 0.00074 0.00091 0.00076 0.00021 0.00240 -0.00078 0.00141 -0.00001 -0.00004 -0.00005 0.00004 0.00001 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00007 -0.00005 -0.00001 -0.00006 -0.00004 -0.00001 -0.00006 -0.00004 0.00185 0.00181 0.00228 0.00064 0.00060 0.00107 0.00074 0.00120 0.00115 -0.00136 -0.00090 -0.00095 -0.00105 0.00085 0.00015 0.00016 0.00084 -0.00104 -0.00017 -0.00017 -0.00002 -0.00004 -0.00015 -0.00002 -0.00002 -0.00013 -0.00004 0.00003 -0.00005 -0.00003 -0.00006 0.00002 0.00001 -0.00006 -0.00005 0.00003 0.00011 0.00012 0.00003 -0.00006 0.00002 0.00000 0.00008 -0.00010 -0.00004 -0.00011 0.00002 0.00009 -0.00009 0.00013 -0.00003 -0.00004 0.00007 -0.00004 0.00001 0.00003 -0.00002 0.00010 -0.00004 0.00000 -0.00005 0.00002 -0.00004 0.00002 -0.00011 -0.00009 0.00009 0.00013 -0.00025 0.00027 -0.00002 -0.00028 0.00024 0.00005 -0.00010 -0.00005 0.00022 -0.00049 0.00026 0.00014 -0.00052 -0.00002 0.00017 -0.00013 0.00022 0.00025 -0.00004 -0.00005 -0.00016 -0.00078 -0.00080 -0.00090 0.00005 0.00014 0.00009 0.00091 0.00100 0.00095 0.00029 0.00034 -0.00061 -0.00055 -0.00007 -0.00011 -0.00017 -0.00087 -0.00092 -0.00097 0.00007 0.00020 0.00009 0.00076 0.00089 0.00078 0.00034 0.00074 -0.00049 -0.00009 0.00002 0.00012 0.00011 -0.00008 0.00002 0.00001 0.00008 0.00018 0.00017 -0.00004 -0.00010 0.00006 -0.00013 -0.00019 -0.00003 -0.00012 -0.00017 -0.00001 0.00021 0.00039 0.00004 0.00016 0.00034 -0.00001 0.00045 0.00004 0.00018 0.00006 -0.00034 -0.00020 -0.00053 0.00018 -0.00003 0.00000 0.00017 -0.00055 0.00002 0.00002 -0.00013 -0.00012 -0.00002 -0.00010 -0.00013 0.00000 -0.00003 -0.00005 -0.00008 -0.00003 -0.00012 0.00003 0.00001 -0.00011 -0.00008 -0.00005 -0.00014 -0.00013 -0.00007 0.00003 -0.00002 -0.00008 0.00005 -0.00001 0.00004 -0.00010 0.00002 0.00007 -0.00026 0.00023 0.00006 -0.00006 0.00006 -0.00006 -0.00007 0.00008 0.00006 0.00008 -0.00004 -0.00009 -0.00007 0.00006 0.00002 0.00004 -0.00011 -0.00027 0.00008 0.00024 -0.00047 0.00033 0.00014 -0.00050 0.00028 0.00022 -0.00015 -0.00030 -0.00021 -0.00050 0.00074 0.00039 -0.00057 -0.00025 0.00049 -0.00015 0.00068 -0.00025 0.00008 0.00002 -0.00021 -0.00158 -0.00164 -0.00187 -0.00004 0.00004 -0.00005 0.00188 0.00195 0.00186 -0.00054 0.00078 -0.00253 -0.00122 0.00002 0.00005 -0.00006 -0.00173 -0.00170 -0.00181 -0.00001 0.00028 0.00003 0.00150 0.00180 0.00154 0.00054 0.00314 -0.00128 0.00132 0.00001 0.00008 0.00006 -0.00004 0.00003 0.00001 0.00013 0.00020 0.00018 -0.00006 -0.00017 0.00001 -0.00014 -0.00025 -0.00007 -0.00012 -0.00023 -0.00006 0.00206 0.00220 0.00232 0.00080 0.00094 0.00106 0.00118 0.00124 0.00134 -0.00130 -0.00124 -0.00114 3.57288 3.46667 3.55530 3.55530 3.46666 3.57289 2.38655 2.38655 2.80739 2.80225 2.61194 2.80225 2.80738 2.61195 2.91937 2.08022 2.09210 2.91937 2.09239 2.07274 2.07274 2.09239 2.09210 2.08022 2.96549 2.96550 1.96559 2.05070 2.26640 1.96558 2.26643 2.05068 1.92915 1.89035 1.90132 1.92567 1.91288 1.90403 1.92037 1.89255 1.94643 1.91228 1.90515 1.88655 1.92037 1.94644 1.89254 1.90515 1.91228 1.88655 1.92915 1.90131 1.89035 1.91288 1.92566 1.90404 2.14386 2.06699 2.07234 2.14383 2.06697 2.07238 1.87959 1.90559 1.92585 1.88460 1.93097 1.93582 1.88459 1.90561 1.93584 1.87957 1.93095 1.92587 -0.98571 -3.09723 1.11702 2.12544 0.01392 -2.05502 0.98085 -1.11037 3.09758 -2.12557 2.06641 -0.00883 0.00420 -3.13752 3.10918 -0.03254 -0.98086 -3.09761 1.11034 2.12548 0.00873 -2.06650 0.98574 -1.11700 3.09725 -2.12535 2.05510 -0.01384 -3.10909 0.03257 -0.00418 3.13748 0.95981 3.10107 -1.11937 3.05020 -1.09172 0.97102 -1.13600 1.00526 3.06800 -0.95982 1.13599 -3.05021 1.11937 -3.06801 -0.97102 -3.10106 -1.00526 1.09173 -2.05998 0.01830 2.10926 1.08174 -3.12317 -1.03221 -2.10944 -0.01849 2.05975 1.03209 3.12303 -1.08191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000074 0.003914 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207791e-06 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 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 11 12 15 13 14 16 13 19 20 14 21 22 23 24 25 26 17 18 1.891 1.8344 1.8814 1.8814 1.8344 1.891 1.2629 1.2629 1.4857 1.4829 1.3822 1.4829 1.4857 1.3822 1.5449 1.1008 1.1071 1.5449 1.1073 1.0968 1.0968 1.1073 1.1071 1.1008 1.5693 1.5693 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 12 13 13 14 9 9 9 13 13 19 9 9 9 14 14 21 10 10 10 11 11 23 10 10 10 12 12 25 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 14 16 16 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 17 17 10 18 18 2 3 15 3 15 15 5 6 16 6 16 16 112.6238 117.4946 129.8563 112.624 129.8544 117.4959 110.5298 108.315 108.9364 110.3283 109.6147 109.0795 110.0258 108.4387 111.5184 109.5691 109.1614 108.0869 110.0261 111.5183 108.4367 109.1623 109.5695 108.0874 110.5309 108.9347 108.3152 109.6156 110.3279 109.0793 122.8609 118.4107 118.7283 122.8614 118.4124 118.7261 107.7014 109.1998 110.3549 108.0081 110.5941 110.8917 108.0115 109.1977 110.8871 107.6997 110.5959 110.3581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001 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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 7 9 9 9 8 8 8 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 13 19 20 13 19 20 14 21 22 14 21 22 7 17 7 17 11 23 24 11 23 24 12 25 26 12 25 26 8 18 8 18 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 1 2 3 1 2 3 4 5 6 4 5 -56.4814 -177.4594 64.0126 121.8692 0.8912 -117.6369 56.2005 -63.6216 177.4815 -121.8934 118.2845 -0.6124 0.2714 -179.8115 178.2879 -1.795 -56.2004 -177.4826 63.6212 121.8802 0.598 -118.2982 56.4793 -64.0154 177.4576 -121.8597 117.6456 -0.8814 -178.169 1.686 -0.1663 179.6887 54.9924 177.6735 -64.139 174.766 -62.5529 55.6346 -65.0954 57.5856 175.7732 -54.9904 65.0967 -174.7647 64.143 -175.7699 -55.6313 -177.6708 -57.5837 62.5549 -118.1462 0.9222 120.7187 61.933 -178.9987 -59.2021 -120.9298 -1.1309 117.9385 59.2086 179.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 368.81579999999997 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.835920 0.000000 2.866453 2.834789 0.000000 7.689614 9.153136 8.731000 0.000000 8.653247 10.362390 9.151912 2.834797 0.000000 7.645826 8.652988 7.689333 2.866439 2.835922 0.000000 3.600126 2.784987 3.656665 6.852575 8.254533 6.202302 0.000000 6.202504 8.253994 6.850308 3.657041 2.785049 3.599641 6.663277 0.000000 3.296421 4.014332 3.167840 5.681812 6.463137 4.750008 2.278055 4.604862 0.000000 4.750384 6.464129 5.682402 3.167080 4.014362 3.297191 4.606819 2.278187 2.899642 0.000000 4.579741 5.132895 4.604158 4.600245 5.619887 3.534883 2.718198 4.364471 1.495296 2.492515 0.000000 3.205136 4.789115 3.297294 5.611726 5.916159 4.817499 3.652208 3.620367 1.485231 2.500104 2.472685 0.000000 4.817439 5.917086 5.612509 3.297119 4.789068 3.205346 3.622383 3.651910 2.500006 1.485250 1.543550 2.916248 0.000000 3.535279 5.620668 4.600649 4.603511 5.132828 4.580335 4.366095 2.718038 2.492352 1.495328 2.913493 1.543540 2.472592 0.000000 2.719197 2.696588 2.734230 6.657196 7.751739 5.958710 1.214909 5.864444 1.395192 3.991784 2.455136 2.568720 3.366085 3.448564 0.000000 5.958941 7.751810 6.656140 2.734245 2.696615 2.719122 5.865135 1.214887 3.990521 1.395337 3.447473 3.364895 2.568529 2.455055 5.229168 0.000000 1.761697 1.744763 1.753129 7.876010 8.810657 7.287596 2.388006 6.593642 2.547703 4.970104 3.896290 3.078115 4.665378 4.006362 1.551970 6.184410 0.000000 7.287806 8.810951 7.875401 1.753070 1.744771 1.761738 6.594536 2.387991 4.969305 2.547750 4.005688 4.664680 3.078076 3.896245 6.184648 1.551967 7.346416 0.000000 5.009200 4.987110 4.942197 5.107139 6.418963 4.064457 2.276033 5.422193 2.150716 3.459504 1.118099 3.438074 2.195798 3.922136 2.539719 4.427958 4.089021 4.759338 0.000000 5.379945 5.921370 4.962087 4.657223 5.178503 2.911961 3.596114 4.177756 2.122740 2.810288 1.113841 2.754664 2.205368 3.347109 3.271418 3.340936 4.613583 3.727356 1.792125 0.000000 4.239069 5.627306 3.753100 5.662381 5.482072 4.393047 4.367363 3.339719 2.108844 2.792441 2.730935 1.118718 3.322860 2.197125 3.362221 3.225050 3.933838 4.420860 3.745468 2.538612 0.000000 2.637435 4.428765 2.606018 6.618818 6.823402 5.896019 3.993604 4.328152 2.172061 3.460684 3.455393 1.108138 3.938803 2.189666 2.789383 4.286838 2.691212 5.676996 4.304013 3.763165 1.768517 0.000000 5.895964 6.824369 6.619602 2.605931 4.428779 2.637590 4.330094 3.993435 3.460629 2.171981 2.189710 3.938795 1.108140 3.455279 4.287923 2.789266 5.677677 2.691213 2.520997 2.555035 4.171663 4.997971 0.000000 4.393087 5.483575 5.663497 3.753422 5.627715 4.239363 3.342922 4.367824 2.792356 2.108801 2.197113 3.322851 1.118730 2.730768 3.226904 3.362608 4.421988 3.934219 2.530229 3.129840 4.010152 4.171667 1.768560 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0.91019 0.92302 0.94763 0.94873 0.97972 1.00455 1.00975 1.05207 1.05997 1.10817 1.12268 1.13216 1.14241 1.14964 1.17056 1.17983 1.21598 1.25641 1.41311 1.45603 1.49255 1.63825 1.67177 5.84002 5.84138 5.84452 5.84491 5.86075 5.86158 5.86680 5.86720 5.87304 5.87361 5.87713 5.87801 5.89427 5.89882 5.90127 5.90219 5.90905 5.92416 8.60599 8.61827 8.74365 8.74816 8.77195 8.77469 22.35691 22.36936 22.46183 22.49734 22.51601 22.54449 22.58305 22.63229 31.45746 31.48225 41.51591 41.52872 217.48707 217.50239 217.64119 217.64507 217.67518 217.67895 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74386 1.22399 0.97469 1.01064 1.09075 0.90466 1.80225 1.79344 1.79257 0.22676 0.22779 0.22791 0.92322 0.80845 0.79692 0.89361 0.71344 0.66885 0.74386 1.22397 0.97489 1.01019 1.09626 0.89611 1.78676 1.79958 1.80171 0.22841 0.22693 0.22684 0.72348 0.89049 0.91676 0.55158 0.79475 0.87173 0.74386 1.22398 0.97465 1.01077 1.09183 0.90229 1.80273 1.79838 1.78713 0.22678 0.22717 0.22833 0.92931 0.87367 0.72785 0.90476 0.81385 0.53276 0.74386 1.22398 0.97465 1.01076 1.09183 0.90227 1.80273 1.79839 1.78712 0.22678 0.22717 0.22833 0.92928 0.87383 0.72775 0.90466 0.81410 0.53253 0.74386 1.22397 0.97489 1.01019 1.09626 0.89611 1.78677 1.79958 1.80170 0.22841 0.22693 0.22684 0.72359 0.89048 0.91665 0.55178 0.79477 0.87153 0.74386 1.22399 0.97469 1.01064 1.09076 0.90466 1.80225 1.79342 1.79258 0.22676 0.22779 0.22791 0.92319 0.80826 0.79713 0.89358 0.71311 0.66923 1.13246 0.85921 0.97417 0.83950 1.28901 1.07897 1.04002 0.41051 0.20971 0.35573 1.13246 0.85921 0.97418 0.83949 1.28896 1.07899 1.04004 0.41048 0.20977 0.35558 1.15926 0.83103 0.82484 0.70846 0.95243 0.94905 1.15702 0.06833 0.05968 0.38610 1.15926 0.83103 0.82489 0.70866 0.95250 0.94902 1.15678 0.06864 0.05965 0.38573 1.17431 0.81420 0.73118 0.64515 0.83181 0.88488 0.91620 0.09218 0.15343 0.14796 1.17431 0.81421 0.73148 0.64915 0.92022 0.79740 0.91838 0.17620 0.07859 0.16645 1.17431 0.81421 0.73148 0.64918 0.92021 0.79740 0.91837 0.17618 0.07863 0.16647 1.17431 0.81420 0.73118 0.64515 0.83178 0.88490 0.91618 0.09223 0.15347 0.14798 1.17443 0.81420 0.78622 0.14251 0.86308 0.87603 0.78343 -0.03455 -0.00556 0.13866 1.17443 0.81420 0.78622 0.14266 0.86306 0.87598 0.78344 -0.03458 -0.00551 0.13853 1.17449 0.81361 0.69677 1.09645 0.88296 0.85879 0.80935 0.25389 0.23850 0.17975 1.17449 0.81361 0.69676 1.09651 0.88296 0.85878 0.80937 0.25381 0.23851 0.17982 0.49832 0.22913 0.50730 0.24819 0.50676 0.23707 0.50601 0.23284 0.50601 0.23282 0.50676 0.23715 0.50729 0.24820 0.49834 0.22915 -0.0019 -0.0011 -0.0040 0.0046 -166.5177 -150.4772 -143.4409 -12.0297 2.6139 1.1302 -13.0391 3.0014 10.0377 -12.0297 2.6139 1.1302 -0.7193 -0.0564 -2.2663 -0.2304 -0.0770 -0.8907 -0.1570 0.0056 -0.8149 -0.0824 -10161.0503 -1291.8038 -845.0743 374.3085 105.6484 306.9191 11.1628 114.3986 -7.8336 -1986.5769 -1811.8708 -339.1736 -11.3007 52.9499 111.6819 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 0 368.81579999999997 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008341 0.000000 3.074963 3.006418 0.000000 7.906172 9.458948 8.900810 0.000000 9.065044 10.852832 9.458290 3.006471 0.000000 8.039507 9.063249 7.901900 3.074922 3.008323 0.000000 3.772568 2.880097 3.793435 7.078808 8.688516 6.555759 0.000000 6.557001 8.688733 7.079116 3.794989 2.880221 3.770974 7.056278 0.000000 3.309168 4.107063 3.288435 5.738612 6.793995 5.049359 2.323713 4.861219 0.000000 5.051118 6.794595 5.739573 3.288337 4.107067 3.309106 4.861814 2.323712 2.876958 0.000000 4.659353 5.238361 4.652180 4.709565 5.972460 3.851074 2.765302 4.633479 1.485677 2.480892 0.000000 3.309532 4.903060 3.292341 5.747942 6.254079 5.061079 3.733980 3.900612 1.482947 2.490739 2.470102 0.000000 5.063327 6.254629 5.748290 3.291216 4.902949 3.310246 3.901312 3.733937 2.490724 1.482939 1.544879 2.920417 0.000000 3.852287 5.973221 4.711568 4.652960 5.238428 4.658378 4.634140 2.765328 2.480895 1.485674 2.906414 1.544879 2.470096 0.000000 2.846584 2.802323 2.847509 6.822473 8.129070 6.265026 1.262896 6.192330 1.382189 4.156333 2.452290 2.595526 3.546087 3.641025 0.000000 6.266604 8.129552 6.823184 2.847415 2.802353 2.846648 6.192732 1.262896 4.156264 1.382183 3.640921 3.546038 2.595492 2.452299 5.485765 0.000000 1.890966 1.834386 1.881403 8.057533 9.185393 7.587469 2.437971 6.913553 2.541360 5.150517 3.901765 3.096267 4.850295 4.224666 1.569346 6.436745 0.000000 7.589421 9.185283 8.056561 1.881387 1.834390 1.890980 6.913266 2.437988 5.149673 2.541322 4.223620 4.849480 3.096133 3.901742 6.436082 1.569341 7.595188 0.000000 4.996467 5.037813 5.016055 5.152060 6.754009 4.411976 2.244969 5.653511 2.108776 3.435282 1.100831 3.404999 2.186342 3.888635 2.476399 4.585132 4.044419 4.958955 0.000000 5.423823 5.883278 4.857568 4.902844 5.684450 3.306928 3.492575 4.553521 2.121448 2.771753 1.107133 2.747437 2.181909 3.323029 3.155429 3.624084 4.509482 4.067269 1.798431 0.000000 4.278216 5.575929 3.526286 5.932228 5.984478 4.691845 4.320627 3.773905 2.112819 2.774196 2.736151 1.107306 3.325651 2.181449 3.267779 3.519889 3.808117 4.728015 3.729799 2.547074 0.000000 2.623665 4.487440 2.644518 6.697648 7.140355 6.135593 4.025826 4.573612 2.143690 3.431463 3.428330 1.096832 3.910652 2.168421 2.771381 4.426977 2.662793 5.829376 4.237521 3.753837 1.784178 0.000000 6.137922 7.140783 6.697502 2.641917 4.487224 2.625697 4.574173 4.025743 3.431465 2.143685 2.168435 3.910670 1.096837 3.428327 4.427013 2.771333 5.830033 2.662574 2.526856 2.487052 4.131635 4.946088 0.000000 4.695103 5.985510 5.933334 3.526613 5.576352 4.279742 3.775207 4.321080 2.774149 2.112782 2.181451 3.325608 1.107302 2.736110 3.519967 3.267795 4.729418 3.808759 2.493988 3.094955 4.005375 4.131562 1.784184 0.000000 3.309541 5.685798 4.905815 4.859324 5.883806 5.423694 4.554715 3.493201 2.771776 2.121423 3.323053 2.181919 2.747431 1.107131 3.624273 3.155471 4.069088 4.510073 4.113417 4.011165 3.094959 2.487037 3.753820 2.547031 0.000000 4.412612 6.754726 5.154304 5.017208 5.037930 4.995161 5.654051 2.244995 3.435281 2.108776 3.888625 2.186336 3.404991 1.100831 4.585223 2.476422 4.959871 4.044418 4.921311 4.113375 2.493956 2.526847 4.237516 3.729764 1.798427 0.000000 0.5869938 0.0972794 0.0945682 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= 218 220 221 221 221 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 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= 11026 NPrTT= 51756 LenC2= 8800 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 218 218 219 221 222 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3328.30799626777 -3326.80028647251 1.507709795263 -3328.01651043613 -1.216223963625 -3328.64806639379 -0.631555957655 -3328.62851821835 0.019548175436 -3328.65691778585 -0.028399567499 -3328.67191343950 -0.014995653655 -3328.67210597600 -0.000192536499 -3328.67213925088 -0.000033274874 -3328.67288903144 -0.000749780562 -3328.67288957617 -0.000000544729 -3328.67288939786 0.000000178310 -3328.67288992290 -0.000000525045 -3328.67289010934 -0.000000186432 -3328.67289011066 -0.000000001330 -3328.67289011096 -0.000000000294 -3328.67289011112 -0.000000000164 -3328.67289011108 0.000000000044 -3328.67289011 18 3.319841390461e+03 -1.247206768965e+04 3.530741372545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33980707e-04 -4.40259604e-04 -1.58970262e-03 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 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015681446 -0.036533172 -0.041979377 0.043099352 0.027080453 -0.014758508 0.006687447 -0.024777702 0.052190045 -0.006725720 0.024749033 -0.052215765 -0.043084420 -0.027081469 0.014793278 0.015688791 0.036559359 0.041939953 0.013375024 0.066166417 -0.018820901 -0.013321653 -0.066158334 0.018936383 -0.002104376 -0.005581888 -0.010730912 0.002090195 0.005557358 0.010806575 0.005533411 0.009286162 0.009631647 -0.001453829 -0.004937742 0.012887812 0.001451734 0.004949535 -0.012923235 -0.005528110 -0.009297886 -0.009667932 -0.020989889 -0.042471193 0.022815842 0.020967435 0.042474722 -0.022963226 -0.020751075 0.019530061 0.002492045 0.020761914 -0.019520769 -0.002464150 -0.000991406 -0.011302817 -0.001124727 0.000440301 -0.002112079 -0.005548261 0.000554022 0.000983281 -0.007206821 -0.002804785 0.006520122 -0.002331821 0.002812503 -0.006509493 0.002330424 -0.000563420 -0.000979309 0.007215495 -0.000451590 0.002114384 0.005560908 0.000989589 0.011292967 0.001135231 0.066166417 0.021991538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3328.71876304064 -3328.71879496095 -0.000031920309 -3328.71879327221 0.000001688741 -3328.71879539376 -0.000002121542 -3328.71879540936 -0.000000015605 -3328.71879545515 -0.000000045786 -3328.71879545638 -0.000000001230 -3328.71879545641 -0.000000000035 -3328.71879545643 -0.000000000020 -3328.71879546 9 3.318424362248e+03 -1.231241715293e+04 3.451832909427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.743745 -100.743726 -100.743621 -100.743621 -100.738152 -100.738140 -18.778127 -18.778122 -14.078774 -14.078769 -10.101514 -10.101505 -10.053378 -10.053372 -9.974846 -9.974840 -9.968207 -9.968200 -9.222327 -9.222311 -9.222240 -9.222233 -9.216804 -9.216793 -7.048737 -7.048730 -7.048729 -7.048719 -7.044009 -7.043998 -7.034198 -7.034184 -7.034100 -7.034095 -7.034024 -7.034008 -7.033827 -7.033823 -7.028359 -7.028348 -7.027756 -7.027745 -0.998788 -0.996580 -0.917617 -0.885827 -0.870733 -0.868044 -0.782821 -0.782805 -0.780150 -0.779668 -0.746975 -0.724361 -0.667186 -0.650847 -0.618141 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2.690006 1.928120 2.079944 2.082517 3.292044 2.191414 2.369953 1.764705 2.110301 2.796189 3.559756 2.741895 2.839474 2.936355 2.563526 3.056748 2.860193 2.852746 3.257676 3.240869 2.583000 2.803993 2.853291 2.905020 2.966373 2.905165 2.904161 2.999405 2.563773 3.086611 2.954795 2.946447 2.680886 3.142099 2.875755 3.206362 3.208440 2.917523 3.115252 2.861913 2.771111 2.715268 2.931651 3.073654 3.061304 3.066814 2.960601 3.173424 3.375057 3.479728 3.279755 3.212905 2.961664 3.266142 3.319181 3.353864 3.114965 3.253363 2.968615 2.776080 2.969637 3.167591 3.163544 2.977791 3.727666 3.927838 3.180127 5.152082 5.116887 16.523599 16.523357 16.521782 16.522232 16.551791 16.536437 16.523642 16.542353 16.515696 16.514753 16.574065 16.575927 16.570277 16.562031 16.517879 16.518453 16.515774 16.517261 34.759900 34.768972 34.781379 34.780007 34.803191 34.803872 57.409510 57.409038 57.406163 57.379988 57.380925 57.411321 57.376794 57.389725 80.071798 80.072790 105.846010 105.845073 561.690949 561.702393 561.805680 561.806763 561.834737 561.840001 3.318424362248D+03 PT4299.800S Tue Jan 9 22:10:38 2018 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 Cl Cl Cl O O N N C C C C C C C C H H H H H H H H 0.176206 0.235702 0.199913 0.199975 0.235686 0.176201 -0.189276 -0.189140 -0.096203 -0.096160 -0.391292 -0.426385 -0.426445 -0.391390 0.461543 0.461566 -1.004558 -1.004628 0.272557 0.244509 0.256175 0.261149 0.261168 0.256098 0.244512 0.272515 0.00000 -100.73814 -18.77813 -18.77812 -14.07877 -14.07877 -10.10151 -10.10150 -10.05338 -10.05337 -9.97485 -9.97484 -9.96821 -9.96820 -9.22233 -9.22231 -9.22224 -9.22223 -9.21680 -9.21679 -7.04874 -7.04873 -7.04873 -7.04872 -7.04401 -7.04400 -7.03420 -7.03418 -7.03410 -7.03409 -7.03402 -7.03401 -7.03383 -7.03382 -7.02836 -7.02835 -7.02776 -7.02775 -0.99879 -0.99658 -0.91762 -0.88583 -0.87073 -0.86804 -0.78282 -0.78280 -0.78015 -0.77967 -0.74698 -0.72436 -0.66719 -0.65085 -0.61814 -0.60201 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74374 -100.74373 -100.74362 -100.74362 -100.73815 -100.73814 -18.77813 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74388 1.22396 0.97501 1.01105 1.09366 0.91621 1.80224 1.79384 1.79028 0.22726 0.22824 0.22866 0.91746 0.80739 0.76068 0.93266 0.77675 0.69225 0.74388 1.22394 0.97519 1.01043 1.10206 0.90308 1.78477 1.79931 1.80224 0.22887 0.22725 0.22709 0.69367 0.88352 0.92003 0.57007 0.82611 0.90762 0.74388 1.22395 0.97503 1.01098 1.09514 0.91416 1.80296 1.79739 1.78601 0.22708 0.22777 0.22901 0.92808 0.85466 0.70609 0.94135 0.84016 0.59898 0.74388 1.22395 0.97503 1.01098 1.09512 0.91416 1.80296 1.79735 1.78605 0.22708 0.22777 0.22901 0.92805 0.85423 0.70657 0.94129 0.83955 0.59967 0.74388 1.22394 0.97519 1.01043 1.10207 0.90308 1.78477 1.79931 1.80224 0.22887 0.22724 0.22709 0.69363 0.88355 0.92003 0.57002 0.82617 0.90762 0.74388 1.22396 0.97501 1.01105 1.09368 0.91621 1.80223 1.79388 1.79025 0.22726 0.22823 0.22866 0.91737 0.80786 0.76029 0.93249 0.77746 0.69166 1.13256 0.85912 0.97838 0.86459 1.28276 1.04308 1.04031 0.42174 0.22598 0.37792 1.13256 0.85912 0.97838 0.86459 1.28270 1.04315 1.04030 0.42169 0.22603 0.37790 1.15920 0.83112 0.82167 0.68260 0.95469 0.96046 1.16059 0.06411 0.06656 0.39895 1.15920 0.83112 0.82167 0.68261 0.95462 0.96045 1.16067 0.06413 0.06656 0.39893 1.17428 0.81418 0.73270 0.64298 0.83202 0.88525 0.93023 0.05968 0.13311 0.17120 1.17430 0.81420 0.73426 0.64189 0.91883 0.79554 0.92929 0.13273 0.07242 0.18746 1.17430 0.81420 0.73426 0.64189 0.91884 0.79554 0.92928 0.13270 0.07244 0.18746 1.17428 0.81418 0.73270 0.64298 0.83203 0.88525 0.93022 0.05967 0.13311 0.17120 1.17450 0.81428 0.78791 0.16618 0.85229 0.86195 0.77835 -0.02322 -0.01918 0.15198 1.17450 0.81428 0.78791 0.16615 0.85228 0.86194 0.77839 -0.02301 -0.01916 0.15181 1.17496 0.81350 0.71345 1.07974 0.83189 0.79032 0.73410 0.21394 0.20499 0.18119 1.17496 0.81350 0.71346 1.07969 0.83180 0.79037 0.73413 0.21394 0.20498 0.18123 0.50396 0.21795 0.50992 0.24496 0.51042 0.23710 0.50950 0.22679 0.50950 0.22680 0.51043 0.23712 0.50993 0.24497 0.50397 0.21796 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 Cl Cl Cl O O N N C C C C C C C C H H H H H H H H 0.078522 0.170860 0.097317 0.097272 0.170859 0.078584 -0.226440 -0.226419 -0.099945 -0.099954 -0.375642 -0.400921 -0.400904 -0.375633 0.454939 0.454905 -0.738072 -0.738048 0.278085 0.245122 0.252482 0.263704 0.263699 0.252452 0.245099 0.278079 0.00000 -4.88621238e-04 -2.13363838e-04 -1.63366524e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 -0.0005 -0.0042 0.0044 -171.0676 -152.6100 -143.4755 -11.3921 2.2666 0.5870 -15.3499 3.1077 12.2422 -11.3921 2.2666 0.5870 -0.7574 -0.0878 -2.3835 -0.2256 -0.0605 -0.9538 -0.1778 -0.0186 -0.8626 -0.0650 -10995.4114 -1379.3887 -893.3890 393.9789 33.8405 292.0463 7.6218 64.7841 -3.6391 -2169.7255 -1972.4828 -359.7847 -12.2830 28.7458 110.9845 0 -3328.7187955 7.307E-9 9.071E-5 -11.4122988,2.3105302,9.1017687,-8.4697372,1.6851608,0.4363875 C01 [X(C8H8Cl6N2O2)] -0.0004886 -0.0002134 -0.0016337 @ 0.000082541 0.000116895 0.000208724 0.000112118 -0.000088322 0.000033835 0.000050140 0.000020297 -0.000018013 -0.000102234 -0.000007055 -0.000011751 -0.000107629 0.000086998 -0.000046228 -0.000052883 -0.000143109 -0.000238822 -0.000144877 0.000083282 -0.000062985 0.000106162 -0.000101602 -0.000107078 -0.000064586 0.000100694 0.000012087 0.000048979 -0.000110555 -0.000094861 0.000013767 0.000010808 -0.000018086 -0.000019600 0.000094094 -0.000008457 0.000015794 -0.000085863 0.000000712 -0.000017213 -0.000025427 -0.000000625 0.000120115 -0.000171716 0.000116316 -0.000033214 0.000215248 0.000334756 -0.000162014 0.000064608 -0.000155735 0.000137652 -0.000069218 0.000052881 -0.000002148 -0.000038364 -0.000023975 -0.000038224 0.000003504 -0.000063759 0.000007585 0.000042087 -0.000033412 0.000011666 0.000003256 0.000013272 -0.000003398 -0.000006131 -0.000009554 -0.000005084 -0.000028778 0.000030663 0.000045843 -0.000004440 0.000062682 0.000000740 0.000038809 0.000027415 368.81579999999997 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000237577 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H8Cl6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.81579999999997 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4324.inp" -scrdir="/scratch/" chk=000237577-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237577 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 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 2 2 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| 0.000400 0.000110 0.016242 0.005327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.884422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2213.4410973514 244 536 244 94 94 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 0 368.81579999999997 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008341 0.000000 3.074963 3.006418 0.000000 7.906171 9.458947 8.900809 0.000000 9.065044 10.852831 9.458290 3.006472 0.000000 8.039507 9.063249 7.901900 3.074923 3.008323 0.000000 3.772568 2.880096 3.793435 7.078808 8.688516 6.555759 0.000000 6.557001 8.688733 7.079116 3.794989 2.880221 3.770974 7.056278 0.000000 3.309168 4.107062 3.288435 5.738612 6.793994 5.049359 2.323712 4.861219 0.000000 5.051117 6.794595 5.739573 3.288337 4.107068 3.309107 4.861814 2.323712 2.876958 0.000000 4.659353 5.238361 4.652180 4.709564 5.972460 3.851074 2.765302 4.633479 1.485677 2.480893 0.000000 3.309531 4.903059 3.292341 5.747941 6.254080 5.061080 3.733979 3.900613 1.482947 2.490739 2.470102 0.000000 5.063327 6.254629 5.748290 3.291215 4.902949 3.310246 3.901312 3.733937 2.490724 1.482939 1.544879 2.920417 0.000000 3.852287 5.973221 4.711568 4.652960 5.238428 4.658379 4.634140 2.765328 2.480895 1.485674 2.906414 1.544879 2.470096 0.000000 2.846584 2.802323 2.847510 6.822473 8.129069 6.265026 1.262896 6.192330 1.382189 4.156332 2.452290 2.595526 3.546087 3.641025 0.000000 6.266604 8.129552 6.823185 2.847415 2.802353 2.846648 6.192732 1.262896 4.156264 1.382184 3.640921 3.546039 2.595493 2.452300 5.485765 0.000000 1.890966 1.834386 1.881403 8.057532 9.185394 7.587469 2.437971 6.913553 2.541360 5.150517 3.901765 3.096267 4.850295 4.224667 1.569346 6.436745 0.000000 7.589422 9.185283 8.056562 1.881386 1.834390 1.890980 6.913266 2.437988 5.149673 2.541323 4.223620 4.849481 3.096133 3.901743 6.436082 1.569342 7.595189 0.000000 4.996467 5.037812 5.016055 5.152060 6.754009 4.411977 2.244969 5.653512 2.108776 3.435282 1.100831 3.404998 2.186342 3.888636 2.476398 4.585133 4.044419 4.958956 0.000000 5.423823 5.883278 4.857568 4.902843 5.684450 3.306927 3.492575 4.553521 2.121448 2.771753 1.107133 2.747438 2.181909 3.323030 3.155430 3.624084 4.509483 4.067269 1.798431 0.000000 4.278217 5.575929 3.526287 5.932228 5.984478 4.691845 4.320627 3.773905 2.112818 2.774196 2.736152 1.107306 3.325651 2.181449 3.267779 3.519889 3.808117 4.728015 3.729799 2.547075 0.000000 2.623665 4.487440 2.644518 6.697648 7.140356 6.135593 4.025826 4.573612 2.143691 3.431463 3.428331 1.096833 3.910652 2.168421 2.771382 4.426977 2.662793 5.829377 4.237522 3.753837 1.784178 0.000000 6.137922 7.140782 6.697503 2.641917 4.487224 2.625697 4.574173 4.025743 3.431465 2.143685 2.168435 3.910670 1.096836 3.428327 4.427013 2.771333 5.830034 2.662574 2.526856 2.487052 4.131635 4.946089 0.000000 4.695104 5.985510 5.933334 3.526612 5.576351 4.279741 3.775207 4.321080 2.774149 2.112782 2.181451 3.325608 1.107302 2.736111 3.519967 3.267795 4.729418 3.808759 2.493988 3.094955 4.005375 4.131563 1.784183 0.000000 3.309541 5.685798 4.905815 4.859324 5.883807 5.423695 4.554715 3.493201 2.771776 2.121423 3.323053 2.181918 2.747431 1.107131 3.624272 3.155471 4.069088 4.510073 4.113417 4.011165 3.094959 2.487037 3.753820 2.547031 0.000000 4.412612 6.754726 5.154303 5.017207 5.037931 4.995161 5.654050 2.244996 3.435281 2.108776 3.888625 2.186336 3.404991 1.100830 4.585223 2.476422 4.959871 4.044418 4.921311 4.113375 2.493955 2.526847 4.237516 3.729763 1.798426 0.000000 C8H8Cl6N2O2 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 0 368.81579999999997 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26ClClClClClClO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5869938 0.0972794 0.0945683 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= 11026 NPrTT= 51756 LenC2= 8800 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.16D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 218 219 221 222 222 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -3328.32557390644 -3326.26194419851 2.063629707929 -3327.78605857186 -1.524114373350 -3328.66537685748 -0.879318285612 -3328.61050885724 0.054868000236 -3328.68033418466 -0.069825327425 -3328.71778272687 -0.037448542206 -3328.71819566504 -0.000412938169 -3328.71835247930 -0.000156814262 -3328.71835711729 -0.000004637990 -3328.71886741098 -0.000510293692 -3328.71886814572 -0.000000734734 -3328.71886784905 0.000000296669 -3328.71886822368 -0.000000374630 -3328.71886831148 -0.000000087806 -3328.71886831277 -0.000000001282 -3328.71886831301 -0.000000000242 -3328.71886831302 -0.000000000015 -3328.71886831313 -0.000000000106 -3328.71886831 19 3.318424370222e+03 -1.231241741586e+04 3.451833079971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274465. IVT= 200530 IEndB= 200530 NGot= 939524096 MDV= 492602572 LenX= 492602572 LenY= 492542595 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= 29890 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454082103. 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= 29890 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= 1.74D-14 1.23D-09 XBig12= 2.84D+02 8.87D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.74D-14 1.23D-09 XBig12= 7.86D+01 1.75D+00. 78 vectors produced by pass 2 Test12= 1.74D-14 1.23D-09 XBig12= 6.55D-01 9.59D-02. 78 vectors produced by pass 3 Test12= 1.74D-14 1.23D-09 XBig12= 1.19D-03 3.26D-03. 72 vectors produced by pass 4 Test12= 1.74D-14 1.23D-09 XBig12= 7.74D-07 9.40D-05. 19 vectors produced by pass 5 Test12= 1.74D-14 1.23D-09 XBig12= 1.03D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.23D-09 XBig12= 1.65D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.13D-15 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.424 23.369 154.813 3.320 4.251 134.829 310.346 82.854 351.081 11.449 20.479 271.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926S Tue Jan 9 22:18:54 2018 -100.74375 -100.74373 -100.74362 -100.74362 -100.73815 -100.73814 -18.77813 -18.77812 -14.07877 -14.07877 -10.10151 -10.10150 -10.05337 -10.05337 -9.97485 -9.97484 -9.96821 -9.96820 -9.22233 -9.22231 -9.22223 -9.22223 -9.21680 -9.21679 -7.04874 -7.04872 -7.04872 -7.04872 -7.04401 -7.04400 -7.03420 -7.03418 -7.03409 -7.03409 -7.03402 -7.03401 -7.03382 -7.03382 -7.02836 -7.02835 -7.02775 -7.02774 -0.99879 -0.99658 -0.91762 -0.88583 -0.87073 -0.86804 -0.78282 -0.78280 -0.78015 -0.77967 -0.74698 -0.72436 -0.66718 -0.65085 -0.61814 -0.60201 -0.56037 -0.51083 -0.49718 -0.49262 -0.46746 -0.46744 -0.46270 -0.45920 -0.44822 -0.43906 -0.43500 -0.43033 -0.40283 -0.39509 -0.39093 -0.37619 -0.37372 -0.36264 -0.36160 -0.35595 -0.32374 -0.32348 -0.32342 -0.32334 -0.31114 -0.30749 -0.29882 -0.29862 -0.29312 -0.29239 -0.28411 -0.28410 -0.26032 -0.24906 -0.24585 -0.23558 -0.11424 -0.11348 -0.10967 -0.10538 -0.06456 -0.06277 -0.01189 -0.00819 0.04475 0.05636 0.06108 0.06908 0.07840 0.08731 0.10429 0.10747 0.11102 0.12976 0.13468 0.14001 0.15946 0.16894 0.17586 0.17732 0.19561 0.20983 0.21646 0.22764 0.24565 0.25167 0.25954 0.27437 0.29532 0.29802 0.30188 0.31738 0.33226 0.33506 0.34933 0.35073 0.36186 0.37757 0.39156 0.39659 0.40490 0.42358 0.43130 0.45056 0.45833 0.46313 0.48432 0.52876 0.53140 0.54116 0.55060 0.56981 0.57817 0.59528 0.59590 0.60945 0.61306 0.61741 0.64555 0.66346 0.66476 0.66997 0.67086 0.68333 0.69725 0.70112 0.70712 0.71436 0.73205 0.73539 0.75965 0.76444 0.77384 0.79405 0.81620 0.83117 0.83718 0.84323 0.85514 0.87726 0.87928 0.89435 0.90424 0.91619 0.92220 0.96941 0.98646 1.00618 1.03364 1.04983 1.07508 1.11439 1.11755 1.13507 1.14737 1.15587 1.17508 1.18499 1.27809 1.36443 1.45327 1.49154 1.62374 1.63700 5.83923 5.83925 5.84132 5.84200 5.85408 5.85902 5.86086 5.86827 5.87108 5.87215 5.88122 5.88132 5.88901 5.88921 5.89747 5.89998 5.90664 5.91008 8.58596 8.59441 8.68734 8.68877 8.71076 8.71502 22.33260 22.33768 22.45554 22.47224 22.48556 22.53409 22.57516 22.62955 31.43714 31.46760 41.50735 41.51350 217.46054 217.47137 217.56508 217.56594 217.59561 217.59980 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 Cl Cl Cl O O N N C C C C C C C C H H H H H H H H 0.078496 0.170885 0.097328 0.097282 0.170883 0.078558 -0.226445 -0.226423 -0.100064 -0.100074 -0.375472 -0.401002 -0.400985 -0.375463 0.455087 0.455053 -0.738147 -0.738124 0.278060 0.245078 0.252498 0.263709 0.263704 0.252468 0.245056 0.278054 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 Cl Cl Cl O O N N C C C C C C C C 0.078496 0.170885 0.097328 0.097282 0.170883 0.078558 -0.226445 -0.226423 -0.100064 -0.100074 0.147666 0.115205 0.115187 0.147647 0.455087 0.455053 -0.738147 -0.738124 0.00000 4.52882801e-04 2.02914583e-04 -1.64738229e-03 2.13424448e+02 2.33691405e+01 1.54812573e+02 3.32025437e+00 4.25072927e+00 1.34828911e+02 -5.6908 0.0026 0.0028 0.0032 4.5281 13.5677 17.2803 34.1095 50.0872 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 17.2800 34.1093 50.0393 65.5320 71.7865 75.6098 86.2770 122.9709 159.6024 173.5614 178.1864 224.6501 241.3906 246.4961 259.3211 265.7106 267.3373 280.1838 307.3807 335.9218 338.7628 373.1297 376.1113 408.2468 432.3304 455.4668 477.5539 546.8236 586.2071 587.4751 623.6396 628.6139 741.8512 742.2435 742.9899 746.0536 770.4144 772.0769 836.3906 916.1735 931.8279 985.9593 1021.7918 1042.9172 1043.6966 1100.3622 1143.1446 1194.9236 1206.3059 1219.0784 1229.6092 1280.6896 1339.5826 1344.1519 1353.1812 1355.8786 1398.5825 1407.4217 1458.8327 1461.5269 1464.8626 1468.9965 1597.0702 1597.5453 2995.6134 2997.6178 3007.1604 3010.6818 3105.7890 3105.9101 3141.4146 3141.7828 12.3587 25.2341 13.4808 10.7926 10.5177 12.4226 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