Gaussian 09 GINC-KIMIK2062 CBGUSER 000051353 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.8868999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17109.inp" -scrdir="/scratch/" chk=000051353.chk nprocshared=4 mem=3GB #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 000051353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 10 10 11 11 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 1.7808 1.7805 1.7845 1.7821 1.5316 1.5307 1.0967 1.0968 1.5346 1.0956 1.0956 1.5332 1.0955 1.0968 1.5323 1.098 1.098 1.5298 1.098 1.0978 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 1 2 2 8 3 3 3 4 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 2 8 22 8 22 22 4 9 23 9 23 23 111.3431 109.4085 109.6992 109.6957 109.4073 107.1946 111.0014 109.1271 108.8878 110.2572 110.2517 107.224 111.183 108.7628 109.5342 110.6132 109.3809 107.2797 115.5822 108.7837 108.8498 108.7483 108.4553 106.0011 113.1216 109.0582 108.7622 110.0806 108.9815 106.6216 109.9021 111.9547 106.7106 111.9645 106.7222 109.3127 108.9803 109.9009 107.4482 111.9332 107.6165 110.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 2 22 1 2 22 1 2 22 3 4 23 3 4 23 3 4 23 178.3403 -59.9457 56.7918 -60.2395 61.4745 178.212 57.0867 178.8007 -64.4618 178.1682 -59.7989 57.1625 56.9155 178.9484 -64.0902 -60.408 61.625 178.5863 -177.5113 59.8585 -55.2147 61.4378 -61.1924 -176.2656 -56.765 -179.3953 65.5315 -176.7013 60.4455 -55.4654 62.3466 -60.5066 -176.4175 -55.6057 -178.4588 65.6303 61.9785 -61.962 179.9981 -175.3725 60.687 -57.3529 -60.5279 175.5316 57.4917 178.4637 -60.2939 59.8527 -59.2522 61.9903 -177.8632 57.3517 178.5941 -61.2593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 25914 LenC2= 4721 LenP2D= 14540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.83D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00327 0.00340 0.00346 0.00358 0.00415 0.03214 0.03536 0.03602 0.03609 0.03709 0.04555 0.04817 0.04830 0.04838 0.04866 0.05649 0.05754 0.06980 0.07405 0.08045 0.08135 0.08168 0.08296 0.08823 0.11990 0.12079 0.12140 0.12184 0.12477 0.12603 0.16109 0.21457 0.21799 0.21898 0.21969 0.22049 0.22823 0.23077 0.23245 0.24388 0.25090 0.26261 0.27630 0.27703 0.28043 0.29053 0.29225 0.29336 0.30298 0.31078 0.33897 0.33904 0.33956 0.34024 0.34047 0.34086 0.34128 0.34171 0.34244 0.34365 0.34670 0.35308 RFO step: Lambda=-5.58406727D-07. 1 2 3 0.00147343 0.00000150 0.00000000 0.00000137 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.55223 3.55413 3.55326 3.54936 2.91955 2.92087 2.09780 2.09716 2.91529 2.09197 2.09166 2.92308 2.09081 2.09666 2.87958 2.09600 2.09589 2.87706 2.08977 2.09484 2.07373 2.07492 1.96173 1.91136 1.91268 1.91048 1.90653 1.85816 1.94853 1.91544 1.91643 1.90711 1.90852 1.86593 1.94863 1.91479 1.90773 1.91211 1.91544 1.86317 2.02902 1.91488 1.91552 1.86549 1.86545 1.86615 1.98146 1.92855 1.91085 1.90325 1.86785 1.86756 1.91467 1.94399 1.83313 1.94395 1.83236 1.98926 1.90633 1.92657 1.84116 1.94282 1.84040 2.00105 -3.13497 -1.01772 1.02851 -1.00746 1.10979 -3.12717 1.02482 -3.14112 -1.09489 3.13465 -1.02533 1.01210 1.00665 3.12984 -1.11591 -1.02163 1.10156 3.13900 3.13291 1.01437 -1.03127 1.01084 -1.10770 3.12984 -1.02599 3.13865 1.09301 -3.07879 1.05984 -0.99281 1.07966 -1.06490 -3.11755 -0.96070 -3.10526 1.12528 1.07561 -1.06812 -3.13733 -3.06302 1.07644 -0.99278 -1.06975 3.06970 1.00049 3.03295 -1.13018 0.95690 -1.09181 1.02825 3.11533 0.92262 3.04268 -1.15343 -0.00012 -0.00010 -0.00020 -0.00005 0.00003 -0.00001 0.00002 0.00003 0.00009 0.00000 0.00003 0.00008 0.00005 0.00001 -0.00005 0.00004 0.00002 -0.00019 0.00003 0.00003 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00003 -0.00002 0.00000 0.00006 -0.00004 -0.00006 0.00002 0.00002 0.00000 -0.00012 0.00000 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00005 0.00007 0.00002 -0.00017 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00005 -0.00002 0.00001 0.00002 -0.00006 0.00004 0.00005 -0.00003 0.00009 0.00008 0.00015 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00004 0.00002 0.00011 0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00006 0.00000 -0.00004 -0.00007 0.00006 -0.00008 -0.00002 0.00018 -0.00015 0.00002 0.00006 0.00002 0.00002 -0.00004 0.00005 -0.00007 0.00000 0.00005 0.00003 0.00006 -0.00006 -0.00004 -0.00003 0.00007 0.00005 0.00007 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00013 -0.00011 -0.00013 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00002 -0.00001 -0.00011 -0.00001 0.00000 -0.00010 -0.00001 0.00000 -0.00011 -0.00022 0.00005 -0.00013 -0.00023 0.00004 -0.00013 -0.00021 0.00006 -0.00012 -0.00018 -0.00026 -0.00021 -0.00013 -0.00022 -0.00016 -0.00012 -0.00020 -0.00015 0.00049 0.00053 0.00041 0.00029 0.00033 0.00021 0.00030 0.00034 0.00022 -0.00067 -0.00058 -0.00111 -0.00026 0.00013 0.00001 0.00000 -0.00001 0.00041 -0.00006 0.00001 0.00040 0.00002 -0.00003 -0.00051 0.00006 0.00004 -0.00054 0.00016 -0.00010 0.00009 0.00009 -0.00016 -0.00004 0.00002 0.00003 0.00003 0.00012 -0.00016 0.00010 0.00003 -0.00008 0.00006 0.00005 -0.00021 0.00003 0.00011 0.00016 -0.00032 0.00026 0.00037 -0.00039 -0.00059 0.00062 0.00047 -0.00051 -0.00032 -0.00027 -0.00033 0.00056 0.00050 -0.00010 -0.00012 -0.00002 0.00008 0.00009 -0.00006 0.00002 0.00009 0.00042 0.00045 -0.00064 -0.00018 -0.00010 0.00010 -0.00003 0.00010 0.00001 -0.00012 0.00002 0.00015 0.00002 0.00015 0.00035 0.00043 0.00082 0.00048 0.00056 0.00095 0.00029 0.00038 0.00076 0.00087 0.00009 0.00128 0.00090 0.00012 0.00131 0.00085 0.00007 0.00126 -0.00039 -0.00067 -0.00019 -0.00039 -0.00068 -0.00020 -0.00061 -0.00090 -0.00042 -0.00137 -0.00127 -0.00127 -0.00114 -0.00104 -0.00104 -0.00121 -0.00111 -0.00110 0.00197 0.00194 0.00115 0.00181 0.00178 0.00099 0.00224 0.00221 0.00142 -0.00058 -0.00050 -0.00096 -0.00023 0.00011 -0.00001 0.00001 0.00002 0.00037 -0.00004 0.00003 0.00034 0.00006 -0.00001 -0.00040 0.00008 0.00004 -0.00057 0.00013 -0.00004 0.00008 0.00008 -0.00017 -0.00004 0.00004 0.00001 0.00007 0.00011 -0.00016 0.00010 0.00003 -0.00009 0.00007 0.00006 -0.00024 0.00003 0.00013 0.00019 -0.00032 0.00023 0.00036 -0.00033 -0.00059 0.00058 0.00040 -0.00045 -0.00041 -0.00029 -0.00014 0.00041 0.00051 -0.00004 -0.00010 0.00001 0.00005 0.00014 -0.00013 0.00002 0.00014 0.00044 0.00052 -0.00070 -0.00023 -0.00013 0.00017 0.00002 0.00017 0.00003 -0.00012 0.00003 0.00017 0.00002 0.00017 0.00022 0.00032 0.00069 0.00038 0.00049 0.00086 0.00020 0.00031 0.00068 0.00085 0.00008 0.00117 0.00089 0.00012 0.00121 0.00084 0.00006 0.00115 -0.00061 -0.00062 -0.00032 -0.00062 -0.00064 -0.00034 -0.00082 -0.00084 -0.00054 -0.00155 -0.00153 -0.00147 -0.00128 -0.00125 -0.00120 -0.00134 -0.00131 -0.00126 0.00247 0.00248 0.00156 0.00211 0.00212 0.00120 0.00254 0.00255 0.00164 3.55166 3.55363 3.55230 3.54914 2.91966 2.92086 2.09781 2.09718 2.91566 2.09193 2.09168 2.92342 2.09087 2.09664 2.87918 2.09608 2.09592 2.87649 2.08990 2.09480 2.07381 2.07500 1.96156 1.91132 1.91272 1.91049 1.90660 1.85828 1.94836 1.91554 1.91647 1.90703 1.90859 1.86599 1.94840 1.91482 1.90785 1.91230 1.91511 1.86340 2.02938 1.91455 1.91493 1.86607 1.86585 1.86570 1.98105 1.92826 1.91071 1.90365 1.86837 1.86752 1.91457 1.94399 1.83317 1.94409 1.83222 1.98929 1.90647 1.92702 1.84168 1.94212 1.84017 2.00092 -3.13480 -1.01770 1.02868 -1.00743 1.10967 -3.12713 1.02499 -3.14110 -1.09472 3.13487 -1.02501 1.01279 1.00703 3.13033 -1.11505 -1.02143 1.10187 3.13968 3.13377 1.01445 -1.03010 1.01173 -1.10758 3.13106 -1.02516 3.13872 1.09417 -3.07940 1.05921 -0.99313 1.07903 -1.06554 -3.11789 -0.96152 -3.10610 1.12475 1.07406 -1.06964 -3.13880 -3.06430 1.07518 -0.99398 -1.07109 3.06839 0.99923 3.03542 -1.12770 0.95846 -1.08970 1.03037 3.11653 0.92516 3.04523 -1.15180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000045 0.007894 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.040955e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 10 10 11 11 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 22 23 1.8798 1.8808 1.8803 1.8782 1.545 1.5457 1.1101 1.1098 1.5427 1.107 1.1069 1.5468 1.1064 1.1095 1.5238 1.1092 1.1091 1.5225 1.1059 1.1085 1.0974 1.098 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 1 2 2 8 3 3 3 4 4 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 2 8 22 8 22 22 4 9 23 9 23 23 112.399 109.5131 109.5884 109.4625 109.2362 106.465 111.6423 109.7466 109.8035 109.2696 109.3503 106.9097 111.6485 109.7095 109.3047 109.5561 109.7465 106.7516 116.2541 109.7144 109.7513 106.8847 106.8825 106.9228 113.5294 110.498 109.4837 109.048 107.0201 107.003 109.7025 111.3823 105.0305 111.3801 104.9864 113.9764 109.2247 110.3846 105.4907 111.3154 105.4471 114.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 2 22 1 2 22 1 2 22 3 4 23 3 4 23 3 4 -179.6203 -58.3109 58.9294 -57.7233 63.586 -179.1736 58.7179 -179.9728 -62.7324 179.6025 -58.7474 57.989 57.6767 179.3269 -63.9367 -58.5351 63.115 179.8514 179.5026 58.1192 -59.0874 57.9169 -63.4665 179.3269 -58.785 179.8316 62.625 -176.4016 60.7242 -56.8837 61.8597 -61.0146 -178.6224 -55.0439 -177.9181 64.474 61.6282 -61.1986 -179.7559 -175.498 61.6752 -56.8821 -61.2922 175.881 57.3237 173.7753 -64.7543 54.8263 -62.556 58.9144 178.495 52.8622 174.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915442 0.000000 9.601171 9.618839 0.000000 8.005333 8.527307 2.903244 0.000000 4.628539 4.667455 5.237228 4.615497 0.000000 3.267898 3.267766 6.593058 5.524716 1.531560 0.000000 5.553843 5.607976 4.127665 3.199513 1.530681 2.528854 0.000000 2.749398 2.749322 7.760878 6.919653 2.526911 1.534583 3.889836 0.000000 6.937401 6.987709 2.717243 2.748240 2.527765 3.890486 1.533165 5.054657 0.000000 1.780751 1.780479 9.144220 8.034208 3.929195 2.594890 5.121494 1.532262 6.428908 0.000000 8.042043 8.071262 1.784504 1.782065 3.904630 5.083023 2.555990 6.398511 1.529839 7.675338 0.000000 5.258916 4.787507 5.283336 5.220182 1.096692 2.159793 2.162691 2.762975 2.742602 4.216789 4.160250 0.000000 4.703543 5.260591 5.350760 4.763502 1.096841 2.163620 2.159117 2.742226 2.766149 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2.815074 2.558469 3.941016 1.546826 5.112714 0.000000 1.879761 1.880765 9.276666 8.187822 3.952175 2.604168 5.170710 1.523807 6.485889 0.000000 8.163349 8.104422 1.880306 1.878243 3.929379 5.134043 2.567279 6.453639 1.522475 7.733903 0.000000 5.342562 4.794449 5.364600 5.335767 1.110109 2.182883 2.182842 2.778931 2.781078 4.217307 4.188121 0.000000 4.813875 5.343417 5.458317 4.832274 1.109768 2.183603 2.179658 2.787925 2.784284 4.229144 4.225893 1.778279 0.000000 3.698481 2.862136 6.902892 5.870946 2.183594 1.107023 2.802373 2.175465 4.236802 2.847776 5.250974 2.540387 3.099416 0.000000 2.875761 3.704132 6.983031 5.428457 2.184202 1.106857 2.808082 2.176385 4.245072 2.855438 5.290023 3.099359 2.536401 1.778605 0.000000 5.427278 5.893242 4.602083 2.871918 2.183272 2.805179 1.106408 4.238586 2.182323 5.317072 2.835176 3.098179 2.532654 3.136073 2.590315 0.000000 5.889672 5.387796 4.501921 3.659914 2.180350 2.794083 1.109503 4.225010 2.187085 5.297420 2.786920 2.537306 3.094892 2.570576 3.131843 1.778415 0.000000 3.781766 2.973005 7.899472 7.478206 2.784252 2.182794 4.224534 1.109156 5.223561 2.129320 6.609141 2.546984 3.115601 2.532945 3.094607 4.771163 4.415243 0.000000 2.968621 3.782854 7.979221 7.141232 2.792558 2.183224 4.234312 1.109095 5.239091 2.129247 6.647827 3.114967 2.566025 3.094272 2.528951 4.435092 4.768507 1.782267 0.000000 7.146189 7.501970 2.990672 2.974996 2.820085 4.258232 2.193990 5.265320 1.105859 6.687381 2.154019 3.144076 2.589664 4.795666 4.456311 2.534488 3.107496 5.442552 5.155677 0.000000 7.473124 7.079863 2.869456 3.778347 2.774818 4.217504 2.182975 5.209620 1.108540 6.632312 2.129509 2.535302 3.094517 4.420617 4.767448 3.096386 2.548079 5.082130 5.396900 1.780095 0.000000 2.409902 2.410166 10.099168 9.152639 4.763431 3.567642 6.098707 2.210255 7.321752 1.097371 8.641527 4.895124 4.910175 3.859822 3.867690 6.295152 6.274543 2.494331 2.497028 7.449746 7.387973 0.000000 8.367905 7.988651 2.417433 2.414951 4.277587 5.306582 2.850634 6.691547 2.217669 7.875813 1.098001 4.450498 4.811202 5.191195 5.513516 3.190556 2.621196 6.797580 7.053509 3.107422 2.564096 8.824620 0.000000 1.2909536 0.1438940 0.1373432 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 25914 LenC2= 4677 LenP2D= 14371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.84D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2113.25026276159 -2113.30672248692 -0.056459725328 -2113.44234571705 -0.135623230127 -2113.45394439143 -0.011598674389 -2113.45466304466 -0.000718653229 -2113.45475967101 -0.000096626348 -2113.45476690769 -0.000007236678 -2113.45513439101 -0.000367483324 -2113.45513467294 -0.000000281931 -2113.45513465975 0.000000013194 -2113.45513469116 -0.000000031406 -2113.45513469150 -0.000000000347 -2113.45513469153 -0.000000000030 -2113.45513469153 0.000000000000 -2113.45513469 14 2.107596766451e+03 -6.897917439681e+03 1.731789449029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41444445e-01 9.50549572e-01 3.42603451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003028238 -0.037785670 0.009563074 -0.006849611 0.011620914 -0.037069787 0.031965993 0.019842267 0.011606845 -0.000434995 -0.038311710 0.000939903 -0.001032411 -0.002271586 -0.004640816 -0.000419659 0.002539344 0.003922978 0.000823551 0.003247867 0.002505081 0.001585871 -0.004907210 -0.005297464 -0.001499796 -0.006951258 -0.001271804 0.010734705 0.027967810 0.028816886 -0.027909884 0.021438477 -0.007370205 0.000462622 0.008456795 0.000194951 0.000692387 -0.000802822 0.007925323 -0.001878364 0.001072203 -0.006986638 -0.001769095 -0.007311372 0.000393257 0.001537422 -0.006834368 -0.000038634 -0.001426823 0.000502629 -0.008163709 -0.002919182 0.006582857 -0.001918937 -0.001947613 -0.002738395 0.006515690 0.003534931 -0.001706783 0.005315454 0.002968384 0.006090888 -0.002121440 -0.003897784 0.000574439 0.000914957 0.000707588 -0.000315318 -0.003734963 0.038311710 0.011976246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2113.47057253473 -2113.47059963972 -0.000027104986 -2113.47059839691 0.000001242812 -2113.47060045404 -0.000002057128 -2113.47060048334 -0.000000029308 -2113.47060049049 -0.000000007147 -2113.47060049052 -0.000000000027 -2113.47060049055 -0.000000000032 -2113.47060049 8 2.106796094000e+03 -6.852184504930e+03 1.709473059924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708253 -100.708114 -100.705546 -100.704916 -10.025998 -10.022554 -9.932734 -9.928147 -9.913667 -9.911805 -9.909720 -9.187038 -9.186896 -9.184348 -9.183714 -7.012918 -7.012791 -7.010227 -7.009639 -6.999279 -6.999135 -6.998769 -6.998615 -6.996587 -6.996079 -6.995922 -6.995428 -0.823076 -0.820378 -0.748388 -0.748043 -0.744498 -0.714923 -0.667874 -0.612516 -0.562348 -0.543047 -0.532968 -0.457302 -0.446103 -0.441617 -0.420514 -0.414854 -0.403786 -0.397396 -0.377254 -0.362984 -0.345224 -0.337473 -0.315186 -0.312923 -0.311219 -0.301030 -0.286347 -0.281859 -0.275399 -0.274421 -0.267043 -0.265138 -0.263953 -0.261513 -0.063651 -0.059253 -0.027766 -0.027651 0.067691 0.077255 0.087789 0.091722 0.098647 0.122726 0.130384 0.134128 0.142465 0.151089 0.157495 0.172412 0.175350 0.187350 0.197850 0.216114 0.221822 0.225991 0.235824 0.280561 0.283650 0.286049 0.295816 0.298923 0.307945 0.317133 0.348031 0.350945 0.354870 0.362996 0.376470 0.417853 0.423484 0.433210 0.444445 0.470080 0.477557 0.508497 0.580741 0.583646 0.598901 0.612381 0.623971 0.664445 0.683441 0.695098 0.708080 0.713882 0.720803 0.731731 0.740767 0.785470 0.825302 0.850595 0.890165 0.915048 0.922866 0.925803 0.949590 0.974884 0.985268 0.994824 1.009242 1.050369 1.084894 1.099512 1.140976 1.158620 1.160044 1.176487 1.204823 1.225469 1.331813 1.472725 5.862023 5.868444 5.886667 5.889762 5.891979 5.894621 5.900175 5.904146 5.906522 5.916163 5.920962 5.922694 8.610455 8.644050 8.687549 8.703362 22.419096 22.470557 22.535603 22.583722 22.613760 22.647858 22.663125 217.485334 217.522818 217.561609 217.581204 137.017028 137.017027 137.017025 137.016994 15.959853 15.959774 15.957099 15.956937 15.957922 15.958195 15.957792 21.398142 21.398147 21.398112 21.398165 20.479305 20.479290 20.479261 20.479219 20.497235 20.497246 20.497778 20.497800 20.497175 20.497805 20.497259 20.497846 2.180897 2.186592 1.776120 3.164068 2.943570 1.830177 1.900858 1.883110 1.824518 1.322219 1.490129 1.021969 1.174149 1.281214 1.520208 1.301546 1.576685 1.683409 1.592520 1.547613 1.423581 1.355273 1.392950 1.464073 1.258159 1.145549 2.283212 2.261832 2.321274 2.381599 2.306582 2.525677 2.309501 2.501784 2.725680 2.737983 2.449052 2.449726 1.031894 1.215496 1.076723 1.162809 1.283729 1.191918 1.211325 1.135090 1.096718 1.318753 1.279073 1.185541 1.428873 1.433751 1.425138 1.409758 1.581118 1.547146 1.462300 1.208117 1.317330 1.422263 1.381298 1.322801 1.529639 1.902515 1.643481 1.645456 2.198954 1.831260 2.105729 1.681468 2.253043 2.038225 2.555108 2.635089 1.292228 2.499745 2.976193 3.020338 3.113355 3.126121 2.984857 2.917297 2.811857 2.889575 3.264365 3.205873 3.199322 3.233000 3.272634 2.719865 2.994757 2.964890 3.085846 3.311682 3.539720 3.419512 3.372951 3.188968 3.230065 2.891562 3.001670 3.209588 2.620753 2.600817 2.589720 2.679509 2.702712 2.778231 2.694578 2.874740 2.798299 2.823053 16.524167 16.526499 16.554013 16.534132 16.530487 16.527049 16.536995 16.522590 16.523773 16.518272 16.581777 16.567665 34.760938 34.775920 34.765317 34.776311 57.410080 57.405192 57.407170 57.401086 57.390188 57.382253 57.372204 561.679480 561.719409 561.763188 561.781537 2.106796094000D+03 PT501.700S 2017-05-16T00:39:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl C C C C C C C H H H H H H H H H H H H 0.055237 0.053951 0.059043 0.057626 -0.374203 -0.350927 -0.369545 -0.327727 -0.304811 -0.702357 -0.692826 0.198787 0.204005 0.220372 0.220666 0.228148 0.200509 0.235766 0.235503 0.247156 0.229672 0.347102 0.328853 0.00000 -10.02255 -9.93273 -9.92815 -9.91367 -9.91181 -9.90972 -9.18704 -9.18690 -9.18435 -9.18371 -7.01292 -7.01279 -7.01023 -7.00964 -6.99928 -6.99913 -6.99877 -6.99862 -6.99659 -6.99608 -6.99592 -6.99543 -0.82308 -0.82038 -0.74839 -0.74804 -0.74450 -0.71492 -0.66787 -0.61252 -0.56235 -0.54305 -0.53297 -0.45730 -0.44610 -0.44162 -0.42051 -0.41485 -0.40379 -0.39740 -0.37725 -0.36298 -0.34522 -0.33747 -0.31519 -0.31292 -0.31122 -0.30103 -0.28635 -0.28186 -0.27540 -0.27442 -0.26704 -0.26514 -0.26395 -0.26151 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0.00050 -0.00828 -0.00049 -0.00024 -0.00442 -0.00107 0.00028 0.02382 0.02577 -0.00625 0.00727 0.01557 0.01140 -0.00339 0.00159 0.00100 -0.00439 0.00227 0.00486 0.00505 -0.00138 0.00176 0.00000 0.00002 0.00003 0.00004 0.00016 0.00428 0.00015 0.00043 -0.00042 0.00014 0.00038 -0.00009 0.00051 0.00077 0.00100 0.00003 0.00005 0.00030 -0.00051 -0.00006 -0.00006 -0.00004 0.00008 0.00129 0.00168 -0.00176 0.00173 -0.00498 -0.03096 -0.00471 -0.00089 0.00024 -0.00596 -0.00394 -0.00684 0.02027 0.02474 -0.00724 0.03396 0.02086 0.03096 -0.03221 -0.04485 -0.00064 -0.01117 -0.04480 0.03731 -0.05758 -0.01616 -0.03892 -0.06761 -0.01021 -0.03880 -0.01145 0.13753 -0.02529 0.01934 0.06671 0.00012 0.17863 0.03630 0.00223 -0.15106 0.02074 0.01793 0.15866 0.33750 -0.89025 -0.27968 0.51692 -0.29601 -0.47482 0.57384 0.12961 0.59496 0.65208 0.44815 -0.28568 -1.28936 -0.44184 -0.27462 -0.56614 -0.01262 0.82567 0.47295 0.34420 0.16116 0.05759 1.29747 -0.20465 -0.24209 -0.07154 0.63640 -0.08854 -0.99880 -0.36230 -0.68260 0.01520 -0.83513 0.49941 -0.43650 1.25996 -0.23908 -0.14759 0.07621 0.31963 -0.37267 0.09895 0.65137 0.03229 0.84274 0.02205 -0.64556 0.33402 -0.00693 -0.08360 0.37076 -0.54007 1.27069 -1.10704 -0.30133 0.39721 -1.07110 -0.48333 0.64633 0.36810 0.27342 -0.72613 -1.30720 0.28174 1.76213 -0.16269 -1.21127 1.03309 0.00100 0.53994 -0.85961 -0.38565 -0.19453 0.00369 0.24158 0.02846 -0.14995 -0.02559 -0.00568 0.13612 0.01973 0.00612 0.03822 0.03907 -0.00850 -0.07013 -0.05948 0.03984 -0.03019 -0.11207 -0.12305 0.09396 -0.07357 0.04061 0.00619 -0.00775 -0.01375 -0.01059 0.00821 -0.00633 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22401 0.97432 1.01190 1.08670 0.92170 1.80287 1.78241 1.80182 0.22748 0.22932 0.22769 0.92268 0.66012 0.90820 0.97453 0.55250 0.95176 0.74385 1.22401 0.97432 1.01191 1.08650 0.92182 1.80261 1.80110 1.78341 0.22752 0.22776 0.22924 0.91916 0.89877 0.67287 0.97127 0.93751 0.57274 0.74385 1.22401 0.97444 1.01157 1.08756 0.92049 1.78865 1.79746 1.80099 0.22878 0.22803 0.22768 0.73980 0.85275 0.89876 0.69334 0.85624 0.92342 0.74385 1.22401 0.97431 1.01192 1.08694 0.92060 1.80235 1.78198 1.80279 0.22753 0.22936 0.22759 0.91592 0.65449 0.92099 0.96572 0.54496 0.96578 1.17430 0.81424 0.72351 0.62437 0.85588 0.90033 0.89796 0.04078 0.16457 0.16586 1.17428 0.81424 0.72337 0.62037 0.84247 0.91362 0.90677 0.03405 0.15954 0.14948 1.17429 0.81423 0.72343 0.62630 0.84176 0.91689 0.89935 0.03839 0.17581 0.15074 1.17430 0.81422 0.72651 0.59222 0.84065 0.91292 0.91029 -0.03635 0.19767 0.18929 1.17429 0.81422 0.72700 0.59005 0.84183 0.91259 0.91124 -0.00894 0.19002 0.15104 1.17470 0.81383 0.72850 0.91242 0.97289 0.73754 0.75031 0.19878 0.14276 0.15305 1.17470 0.81384 0.72972 0.89202 0.79418 0.70493 0.96337 0.11560 0.12052 0.27452 0.51345 0.29305 0.51323 0.28655 0.51083 0.27322 0.51069 0.26867 0.51110 0.26222 0.51250 0.29062 0.50812 0.25681 0.50799 0.25499 0.50802 0.24018 0.50785 0.26305 0.50946 0.15615 0.50866 0.16903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl C C C C C C C H H H H H H H H H H H H -0.003867 -0.006355 0.002172 -0.001087 -0.361823 -0.338188 -0.361198 -0.321713 -0.303323 -0.584771 -0.583406 0.193506 0.200219 0.215946 0.220638 0.226676 0.196880 0.235069 0.237018 0.251801 0.229103 0.334392 0.322313 0.00000 -5.27918096e-01 1.02583034e+00 4.21707729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3418 2.6074 1.0719 3.1222 -119.9245 -97.4542 -93.6240 -2.8550 -9.0323 0.9114 -16.2570 6.2134 10.0436 -2.8550 -9.0323 0.9114 -82.4403 29.5731 18.7373 -8.8510 44.4589 27.8022 2.7516 11.5608 8.7892 -9.1918 -8553.7658 -697.0501 -379.4610 -109.1980 -208.3844 -27.5207 22.9463 -70.2784 21.2126 -1482.9759 -1373.4867 -192.3731 34.9174 -19.7915 -12.3608 0 -2113.4706005 6.613E-9 7.568E-5 -12.0866451,4.6195093,7.4671358,-2.1226305,-6.7153221,0.6776386 C01 [X(C7H12Cl4)] -0.5279181 1.0258303 0.4217077 @ 0.000012996 0.000123787 -0.000002445 -0.000011446 -0.000036860 0.000105327 -0.000158932 -0.000117769 -0.000067184 -0.000080235 0.000034831 0.000015186 0.000048375 0.000032895 0.000068249 0.000110451 -0.000050912 -0.000040232 -0.000089355 -0.000117510 -0.000064113 -0.000266922 -0.000029494 -0.000060958 0.000228253 -0.000007318 -0.000087754 0.000073123 -0.000087015 -0.000056993 0.000141696 0.000194089 0.000157236 -0.000001156 0.000018035 -0.000030746 0.000000711 0.000010438 0.000025730 -0.000014643 -0.000000369 0.000005555 -0.000002818 -0.000026485 0.000016428 -0.000013437 -0.000051705 0.000018267 0.000031616 0.000013136 -0.000010208 0.000058463 0.000051115 0.000004847 0.000064852 0.000038868 0.000021004 -0.000023771 0.000008323 0.000032802 -0.000028551 0.000027273 -0.000016306 -0.000028342 0.000019726 0.000003200 -0.000050929 -0.000047079 -0.000036893 225.8868999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000051353 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 225.8868999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26790.inp" -scrdir="/scratch/" chk=000051353-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000086 0.128681 0.034120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.4447159900 166 360 166 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074833 0.000000 9.825456 9.710239 0.000000 8.185998 8.684058 3.064168 0.000000 4.715016 4.704311 5.344203 4.715774 0.000000 3.322295 3.318068 6.726212 5.653014 1.544958 0.000000 5.661178 5.644128 4.230784 3.305163 1.545657 2.568238 0.000000 2.818537 2.819368 7.890828 7.054608 2.554389 1.542707 3.937301 0.000000 7.056880 7.033743 2.801386 2.815075 2.558469 3.941016 1.546826 5.112714 0.000000 1.879761 1.880766 9.276666 8.187822 3.952175 2.604168 5.170709 1.523807 6.485888 0.000000 8.163349 8.104423 1.880306 1.878242 3.929379 5.134043 2.567279 6.453639 1.522475 7.733903 0.000000 5.342562 4.794449 5.364601 5.335768 1.110109 2.182883 2.182843 2.778931 2.781078 4.217307 4.188122 0.000000 4.813876 5.343417 5.458317 4.832275 1.109768 2.183603 2.179658 2.787926 2.784284 4.229144 4.225893 1.778279 0.000000 3.698481 2.862136 6.902892 5.870947 2.183595 1.107023 2.802373 2.175465 4.236803 2.847775 5.250975 2.540387 3.099416 0.000000 2.875761 3.704132 6.983031 5.428458 2.184203 1.106857 2.808082 2.176385 4.245072 2.855438 5.290024 3.099360 2.536402 1.778605 0.000000 5.427279 5.893243 4.602082 2.871918 2.183272 2.805180 1.106408 4.238587 2.182323 5.317072 2.835175 3.098180 2.532655 3.136074 2.590315 0.000000 5.889672 5.387796 4.501922 3.659914 2.180350 2.794083 1.109504 4.225010 2.187085 5.297420 2.786921 2.537307 3.094892 2.570577 3.131843 1.778416 0.000000 3.781766 2.973005 7.899472 7.478206 2.784252 2.182794 4.224533 1.109155 5.223561 2.129320 6.609141 2.546984 3.115600 2.532945 3.094607 4.771163 4.415242 0.000000 2.968621 3.782855 7.979220 7.141232 2.792558 2.183224 4.234311 1.109095 5.239090 2.129247 6.647826 3.114966 2.566025 3.094272 2.528951 4.435092 4.768507 1.782266 0.000000 7.146189 7.501970 2.990672 2.974996 2.820085 4.258232 2.193990 5.265320 1.105859 6.687381 2.154020 3.144076 2.589664 4.795667 4.456311 2.534487 3.107497 5.442552 5.155677 0.000000 7.473124 7.079864 2.869456 3.778348 2.774819 4.217504 2.182976 5.209621 1.108540 6.632312 2.129509 2.535302 3.094517 4.420617 4.767449 3.096386 2.548080 5.082130 5.396901 1.780096 0.000000 2.409903 2.410166 10.099168 9.152639 4.763431 3.567642 6.098706 2.210254 7.321751 1.097370 8.641527 4.895123 4.910175 3.859821 3.867689 6.295152 6.274543 2.494330 2.497028 7.449746 7.387973 0.000000 8.367905 7.988651 2.417433 2.414951 4.277586 5.306582 2.850634 6.691547 2.217669 7.875812 1.098001 4.450499 4.811202 5.191195 5.513516 3.190556 2.621196 6.797580 7.053508 3.107422 2.564096 8.824619 0.000000 C7H12Cl4 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 0 225.8868999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,1,2,3,4/E:(2,3)(4,5)(6,7)(8,9,10,11)/rA:23ClClClClCCCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s8;s3s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2909535 0.1438940 0.1373432 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= 5671 NPrTT= 25914 LenC2= 4677 LenP2D= 14371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.84D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2113.28044541439 -2113.32107814318 -0.040632728787 -2113.45447889745 -0.133400754266 -2113.46866434350 -0.014185446053 -2113.47034743313 -0.001683089632 -2113.47051436485 -0.000166931719 -2113.47055142576 -0.000037060903 -2113.47056843282 -0.000017007062 -2113.47056860279 -0.000000169973 -2113.47056858379 0.000000018998 -2113.47056866370 -0.000000079908 -2113.47056866504 -0.000000001337 -2113.47056866521 -0.000000000171 -2113.47056866524 -0.000000000028 -2113.47056867 14 2.106796140857e+03 -6.852184578783e+03 1.709473153271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.90D-15 1.39D-09 XBig12= 1.49D+02 3.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.90D-15 1.39D-09 XBig12= 1.72D+01 7.58D-01. 69 vectors produced by pass 2 Test12= 8.90D-15 1.39D-09 XBig12= 1.19D-01 4.40D-02. 69 vectors produced by pass 3 Test12= 8.90D-15 1.39D-09 XBig12= 7.73D-05 7.40D-04. 38 vectors produced by pass 4 Test12= 8.90D-15 1.39D-09 XBig12= 1.05D-08 7.92D-06. 3 vectors produced by pass 5 Test12= 8.90D-15 1.39D-09 XBig12= 1.16D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 8.90D-15 1.39D-09 XBig12= 3.60D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.486 -6.570 113.849 -6.277 -0.299 89.646 165.796 -15.160 215.562 -17.218 -5.094 155.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.400S 2017-05-16T00:42:47.000+02:00 -100.70826 -100.70811 -100.70554 -100.70491 -10.02600 -10.02255 -9.93273 -9.92815 -9.91367 -9.91181 -9.90972 -9.18704 -9.18689 -9.18434 -9.18371 -7.01292 -7.01278 -7.01022 -7.00964 -6.99929 -6.99913 -6.99878 -6.99861 -6.99658 -6.99607 -6.99592 -6.99542 -0.82308 -0.82038 -0.74839 -0.74804 -0.74450 -0.71492 -0.66787 -0.61252 -0.56235 -0.54305 -0.53297 -0.45730 -0.44610 -0.44162 -0.42051 -0.41485 -0.40379 -0.39740 -0.37725 -0.36298 -0.34522 -0.33747 -0.31519 -0.31292 -0.31122 -0.30103 -0.28634 -0.28186 -0.27540 -0.27442 -0.26704 -0.26513 -0.26395 -0.26151 -0.06365 -0.05925 -0.02776 -0.02765 0.06769 0.07726 0.08779 0.09172 0.09865 0.12273 0.13038 0.13413 0.14247 0.15109 0.15750 0.17241 0.17535 0.18735 0.19785 0.21612 0.22182 0.22599 0.23583 0.28056 0.28365 0.28604 0.29581 0.29893 0.30795 0.31714 0.34804 0.35095 0.35487 0.36300 0.37647 0.41785 0.42348 0.43321 0.44444 0.47008 0.47755 0.50849 0.58075 0.58366 0.59891 0.61240 0.62396 0.66445 0.68346 0.69510 0.70808 0.71388 0.72083 0.73174 0.74076 0.78548 0.82531 0.85060 0.89017 0.91505 0.92285 0.92580 0.94959 0.97489 0.98527 0.99482 1.00924 1.05037 1.08489 1.09951 1.14098 1.15863 1.16005 1.17648 1.20482 1.22546 1.33182 1.47274 5.86203 5.86843 5.88667 5.88973 5.89196 5.89463 5.90019 5.90417 5.90653 5.91616 5.92097 5.92271 8.61046 8.64406 8.68755 8.70337 22.41909 22.47056 22.53560 22.58372 22.61376 22.64785 22.66312 217.48534 217.52282 217.56161 217.58121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl C C C C C C C H H H H H H H H H H H H -0.003945 -0.006343 0.002186 -0.001033 -0.361783 -0.338106 -0.361187 -0.321821 -0.303342 -0.584634 -0.583490 0.193491 0.200198 0.215923 0.220620 0.226674 0.196876 0.235087 0.237025 0.251808 0.229111 0.334368 0.322316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl C C C C C C C -0.003945 -0.006343 0.002186 -0.001033 0.031906 0.098437 0.062363 0.150292 0.177577 -0.250265 -0.261174 0.00000 -5.08476421e-01 -9.34368730e-01 -6.14088982e-01 1.31485681e+02 -6.57037576e+00 1.13849251e+02 -6.27650225e+00 -2.99062452e-01 8.96463901e+01 -4.4010 -0.0029 -0.0027 -0.0021 3.6504 7.7807 16.7443 29.5213 47.3387 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 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