Gaussian 09 GINC-KIMIK2073 CBGUSER 000183884 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 400.85589999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9510.inp" -scrdir="/scratch/" chk=000183884.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183884 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 13 14 16 17 17 18 19 19 20 21 21 21 11 12 14 15 16 18 9 13 10 21 10 11 12 14 15 16 17 15 18 19 22 20 20 23 24 25 26 27 1.7 1.7002 1.7016 1.7029 1.7027 1.7144 1.3957 1.3922 1.3564 1.4572 1.4114 1.4062 1.4213 1.3956 1.3941 1.4104 1.3974 1.4075 1.3972 1.3988 1.0888 1.3989 1.398 1.0921 1.0902 1.0933 1.0979 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 10 8 8 9 1 1 9 2 2 10 7 7 16 3 3 11 4 4 12 5 5 13 13 13 19 6 6 16 17 17 20 18 18 19 8 8 8 25 25 26 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 10 11 11 9 12 12 9 14 14 10 15 15 16 17 17 11 15 15 12 14 14 13 18 18 19 22 22 16 20 20 20 23 23 19 24 24 25 26 27 26 27 27 118.0145 118.718 119.3411 119.4908 120.7969 128.4285 113.2521 118.3138 118.636 121.1056 120.2579 119.041 120.5059 120.4532 112.2419 126.1924 121.5555 120.5031 119.9786 119.518 119.8362 119.5091 120.6547 120.1321 121.5691 118.2986 118.6376 121.0403 120.3203 119.3664 119.4986 121.1344 121.0379 119.3777 119.5845 119.3264 120.0882 120.5854 109.5862 110.8863 101.029 111.4128 111.787 111.6901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 21 21 10 10 10 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 7 7 17 17 7 7 16 16 3 3 11 11 5 5 13 13 13 13 22 22 6 6 16 16 17 17 23 23 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 13 13 10 10 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 16 17 9 12 25 26 27 8 12 8 12 1 14 1 14 2 15 2 15 3 15 3 15 4 14 4 14 5 18 5 18 19 22 19 22 4 12 4 12 6 20 6 20 20 23 20 23 19 24 19 24 18 24 18 24 -114.0676 72.8698 178.1692 -0.6761 0.2878 179.4045 69.8045 -53.5992 -172.1148 5.3828 -173.6953 178.3525 -0.7256 -6.3744 173.8839 -179.3337 0.9246 1.0012 -179.0613 -179.7849 0.1526 -0.0627 179.7343 179.6726 -0.5304 0.1229 -179.8351 -179.8136 0.2284 -0.2075 179.9305 178.6989 -1.1631 179.8249 -0.6559 1.0791 -179.4016 -0.2016 179.7566 -179.9996 -0.0415 0.4176 -179.2835 -179.7225 0.5764 -0.4052 179.5457 -179.928 0.0229 -179.6345 0.4082 0.0662 -179.8911 -0.1573 179.7998 179.8918 -0.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10530 LenP2D= 31628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.39D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00416 0.01039 0.01625 0.01881 0.01949 0.01991 0.02014 0.02042 0.02049 0.02062 0.02072 0.02102 0.02104 0.02108 0.02111 0.02116 0.02131 0.02341 0.02432 0.02951 0.03854 0.09979 0.10772 0.15177 0.15967 0.16007 0.16011 0.16929 0.17375 0.19967 0.21717 0.22336 0.23324 0.23967 0.24724 0.24879 0.24956 0.24989 0.25005 0.25063 0.25096 0.25588 0.26144 0.27155 0.27587 0.30508 0.33317 0.33874 0.34079 0.34300 0.34563 0.34634 0.34792 0.34870 0.35407 0.35646 0.35861 0.35957 0.39165 0.40903 0.41849 0.42107 0.43955 0.44176 0.44912 0.45631 0.45934 0.46059 0.46247 0.47472 0.50276 0.50464 0.54093 0.61588 RFO step: Lambda=-1.91641944D-07. 1 2 3 0.00165318 0.00000292 0.00000000 0.00000160 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.39875 3.39479 3.39783 3.39763 3.40737 3.42101 2.66575 2.67534 2.61263 2.81021 2.68820 2.67114 2.68938 2.66669 2.66779 2.67966 2.66560 2.67931 2.66545 2.66570 2.06664 2.66576 2.66563 2.06759 2.06516 2.08004 2.08396 2.07921 2.07358 2.09934 2.08214 2.09166 2.10736 2.17341 2.04551 2.06280 2.06569 2.11322 2.10420 2.06093 2.11063 2.11159 2.02069 2.15668 2.10580 2.09949 2.10266 2.08104 2.09248 2.09201 2.09860 2.08072 2.12647 2.07599 2.08314 2.09437 2.10567 2.10191 2.06762 2.11365 2.10937 2.08731 2.08651 2.07841 2.08879 2.11599 1.93362 1.93578 1.81478 1.91763 1.92824 1.93194 -1.62213 1.58718 3.12561 -0.00906 -0.72674 2.47427 1.54155 -0.59291 -2.66998 0.08572 -3.11584 -3.12422 -0.04259 -0.04907 3.10539 -3.12195 0.03251 -0.04272 3.10755 -3.12877 0.02149 0.00913 -3.12861 3.13750 -0.00024 0.00383 -3.12268 3.13650 0.01000 0.00069 -3.14053 3.13558 -0.00565 3.13942 -0.00488 0.00508 -3.13923 -0.00187 3.12464 3.13586 -0.02082 0.00128 -3.13886 -3.14069 0.00235 -0.00117 3.14013 -3.14004 0.00127 -3.13872 0.00174 0.00146 -3.14127 -0.00206 3.14068 3.13981 -0.00062 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00004 0.00009 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00018 0.00011 -0.00011 0.00000 0.00015 -0.00014 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00012 -0.00016 -0.00014 0.00011 0.00007 0.00007 0.00000 0.00005 0.00006 0.00003 0.00002 0.00012 -0.00003 0.00004 0.00001 0.00004 0.00004 0.00002 0.00004 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00011 0.00020 0.00009 -0.00009 -0.00001 0.00036 -0.00020 -0.00016 -0.00013 -0.00006 0.00019 -0.00003 -0.00012 0.00015 0.00002 0.00004 -0.00006 0.00007 0.00007 -0.00014 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00018 -0.00009 -0.00031 0.00003 0.00003 0.00014 0.00005 0.00024 -0.00127 -0.00159 0.00054 0.00066 -0.00089 -0.00099 -0.00094 0.00035 0.00022 0.00015 0.00002 -0.00032 -0.00010 -0.00013 0.00009 0.00009 -0.00016 0.00019 -0.00006 0.00004 0.00006 -0.00019 -0.00016 -0.00011 -0.00027 0.00014 -0.00001 -0.00034 -0.00035 -0.00002 -0.00004 0.00035 0.00048 0.00001 0.00015 0.00000 0.00015 -0.00003 0.00013 0.00000 0.00004 0.00001 0.00005 0.00000 0.00002 -0.00013 -0.00012 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00011 -0.00011 0.00007 0.00007 -0.00008 -0.00017 -0.00003 0.00009 0.00015 0.00005 -0.00010 0.00002 -0.00010 0.00001 0.00003 -0.00005 -0.00005 -0.00003 0.00005 -0.00002 -0.00003 -0.00004 -0.00007 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00013 -0.00012 0.00031 -0.00032 0.00001 -0.00011 -0.00003 0.00015 0.00016 0.00000 -0.00016 0.00009 0.00002 -0.00011 -0.00004 -0.00003 0.00007 -0.00012 -0.00002 0.00014 0.00003 -0.00001 -0.00003 0.00011 -0.00004 -0.00007 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00006 0.00005 0.00001 0.00009 -0.00010 0.00001 -0.00001 -0.00016 0.00021 0.00000 0.00015 -0.00019 0.00184 0.00168 -0.00115 -0.00144 -0.00207 -0.00218 -0.00104 -0.00092 -0.00074 -0.00026 -0.00015 -0.00011 0.00000 0.00010 0.00015 -0.00007 -0.00002 -0.00010 0.00006 -0.00020 -0.00004 -0.00006 0.00013 -0.00011 0.00007 0.00022 0.00025 0.00006 0.00009 -0.00025 -0.00014 0.00002 0.00014 0.00022 0.00036 -0.00008 0.00007 0.00012 0.00008 -0.00007 -0.00011 -0.00005 0.00001 -0.00017 -0.00011 -0.00001 0.00003 -0.00015 -0.00012 0.00008 0.00007 0.00003 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00009 -0.00008 0.00003 -0.00010 0.00004 0.00009 0.00021 0.00011 -0.00007 0.00004 0.00001 -0.00002 0.00007 -0.00004 0.00000 0.00002 0.00006 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00006 0.00005 -0.00002 -0.00002 0.00007 0.00040 -0.00040 0.00000 0.00025 -0.00024 -0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00009 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00004 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00006 -0.00005 -0.00005 0.00005 0.00000 0.00008 -0.00007 -0.00001 0.00018 -0.00025 -0.00010 0.00003 0.00019 -0.00004 0.00189 0.00192 -0.00242 -0.00302 -0.00153 -0.00152 -0.00193 -0.00191 -0.00168 0.00009 0.00007 0.00004 0.00003 -0.00022 0.00005 -0.00020 0.00007 -0.00001 -0.00010 -0.00001 -0.00010 -0.00002 0.00019 -0.00030 -0.00009 0.00010 -0.00001 0.00020 0.00008 -0.00059 -0.00049 0.00000 0.00010 0.00057 0.00085 -0.00006 0.00021 0.00011 0.00023 -0.00010 0.00002 -0.00005 0.00005 -0.00015 -0.00006 -0.00001 0.00005 -0.00029 -0.00023 0.00008 0.00010 -0.00001 0.00001 0.00005 0.00003 -0.00001 -0.00003 3.39873 3.39480 3.39774 3.39755 3.40740 3.42091 2.66579 2.67543 2.61284 2.81032 2.68813 2.67118 2.68939 2.66667 2.66786 2.67962 2.66559 2.67933 2.66551 2.66572 2.06662 2.66576 2.66557 2.06759 2.06518 2.07999 2.08401 2.07918 2.07356 2.09941 2.08254 2.09126 2.10736 2.17366 2.04528 2.06278 2.06572 2.11316 2.10423 2.06099 2.11054 2.11162 2.02066 2.15669 2.10581 2.09944 2.10271 2.08103 2.09252 2.09202 2.09855 2.08077 2.12644 2.07598 2.08316 2.09432 2.10570 2.10190 2.06768 2.11360 2.10931 2.08736 2.08651 2.07849 2.08872 2.11598 1.93379 1.93552 1.81468 1.91766 1.92843 1.93189 -1.62024 1.58910 3.12319 -0.01208 -0.72827 2.47275 1.53963 -0.59482 -2.67166 0.08581 -3.11576 -3.12418 -0.04256 -0.04929 3.10544 -3.12215 0.03258 -0.04272 3.10745 -3.12878 0.02139 0.00910 -3.12842 3.13720 -0.00033 0.00393 -3.12269 3.13670 0.01008 0.00010 -3.14102 3.13557 -0.00555 3.13999 -0.00404 0.00501 -3.13901 -0.00175 3.12487 3.13576 -0.02080 0.00123 -3.13882 -3.14084 0.00229 -0.00118 3.14018 -3.14032 0.00104 -3.13864 0.00184 0.00144 -3.14126 -0.00202 3.14071 3.13981 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000031 0.007057 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.320399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 13 14 16 17 17 18 19 19 20 21 21 21 11 12 14 15 16 18 9 13 10 21 10 11 12 14 15 16 17 15 18 19 22 20 20 23 24 25 26 27 1.7985 1.7964 1.7981 1.7979 1.8031 1.8103 1.4107 1.4157 1.3825 1.4871 1.4225 1.4135 1.4232 1.4112 1.4117 1.418 1.4106 1.4178 1.4105 1.4106 1.0936 1.4107 1.4106 1.0941 1.0928 1.1007 1.1028 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 7 10 8 8 9 1 1 9 2 2 10 7 7 16 3 3 11 4 4 12 5 5 13 13 13 19 6 6 16 17 17 20 18 18 19 8 8 8 25 25 26 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 10 11 11 9 12 12 9 14 14 10 15 15 16 17 17 11 15 15 12 14 14 13 18 18 19 22 22 16 20 20 20 23 23 19 24 24 25 26 27 26 27 27 118.8073 120.2832 119.2979 119.8435 120.7429 124.5271 117.1992 118.1895 118.3555 121.0785 120.5618 118.0824 120.9304 120.9853 115.7768 123.5687 120.6533 120.2916 120.4733 119.2346 119.8901 119.8636 120.2407 119.2167 121.8379 118.9454 119.3553 119.9985 120.646 120.4305 118.4661 121.1033 120.8579 119.5939 119.5482 119.084 119.6788 121.2371 110.7882 110.9118 103.9794 109.8722 110.4801 110.6918 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 9 9 21 21 10 10 10 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 7 7 17 17 7 7 16 16 3 3 11 11 5 5 13 13 13 13 22 22 6 6 16 16 17 17 23 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 13 13 10 10 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 16 17 9 12 25 26 27 8 12 8 12 1 14 1 14 2 15 2 15 3 15 3 15 4 14 4 14 5 18 5 18 19 22 19 22 4 12 4 12 6 20 6 20 20 23 20 23 19 24 19 24 18 24 18 -92.9412 90.9388 179.0843 -0.5189 -41.6391 141.7654 88.3245 -33.9712 -152.9786 4.9111 -178.5245 -179.0047 -2.4402 -2.8116 177.9257 -178.8746 1.8627 -2.4475 178.0493 -179.2655 1.2313 0.5229 -179.256 179.7654 -0.0135 0.2192 -178.9162 179.7083 0.5728 0.0396 -179.9394 179.6553 -0.3237 179.8755 -0.2798 0.2908 -179.8645 -0.1069 179.0288 179.6715 -1.1928 0.0735 -179.8436 -179.9481 0.1348 -0.0671 179.9165 -179.9108 0.0728 -179.8353 0.0996 0.0834 -179.9817 -0.1183 179.9479 179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.85589999999985 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.205741 0.000000 3.137549 5.377650 0.000000 5.384527 3.104396 3.096493 0.000000 4.931466 7.513199 7.674326 8.638393 0.000000 6.406288 9.775800 9.386685 10.720474 3.129637 0.000000 2.925026 5.114373 5.109918 5.891295 2.798232 5.011529 0.000000 5.167706 2.792574 5.880686 4.996626 4.892359 7.184166 2.944352 0.000000 2.675598 3.993845 3.999290 4.500473 4.180581 6.305319 1.395708 2.492336 0.000000 3.997308 2.693857 4.533697 4.009295 4.954559 7.203051 2.422939 1.356410 1.411411 0.000000 1.700031 4.506063 2.693279 3.984689 5.074492 6.975018 2.420276 3.741840 1.406195 2.449858 0.000000 4.505642 1.700185 3.994768 2.684299 6.334635 8.551253 3.707039 2.319947 2.432110 1.421314 2.805885 0.000000 3.121503 6.064399 5.658124 6.729452 2.701813 3.991649 1.392196 3.864904 2.389883 3.431042 3.104897 4.666907 0.000000 2.699820 4.001018 1.701604 2.691052 6.412641 8.342131 3.696159 4.180567 2.429542 2.832119 1.395559 2.434191 4.421213 0.000000 3.998629 2.690820 2.696254 1.702868 6.944600 9.040995 4.188932 3.617443 2.797621 2.443803 2.421575 1.394097 5.055649 1.407459 0.000000 4.129942 7.205832 6.930365 8.071547 1.702731 2.690801 2.326812 4.731524 3.619791 4.568134 4.378743 5.900622 1.410435 5.740219 6.379790 0.000000 3.177812 6.233380 5.404750 6.585213 4.009010 4.518833 2.487713 4.432838 2.874872 3.844076 3.227017 4.832831 1.397445 4.349913 5.034474 2.450536 0.000000 4.945234 8.320278 7.804670 9.107030 2.709685 1.714359 3.619835 5.887787 4.793424 5.742710 5.413326 7.029427 2.410370 6.747247 7.450317 1.397186 2.804495 0.000000 4.198084 7.507912 6.511874 7.842456 4.508701 3.990163 3.725587 5.655077 4.269342 5.195498 4.549274 6.175792 2.404821 5.632952 6.356318 2.806169 1.398794 2.413968 0.000000 4.985670 8.464815 7.635063 9.019507 4.010520 2.694050 4.174847 6.292691 5.066176 6.015593 5.496115 7.159248 2.789526 6.714998 7.453372 2.435238 2.434669 1.398940 1.398010 0.000000 5.427970 4.234008 6.814365 6.358456 3.793965 6.052187 2.658740 1.457184 2.938889 2.421297 4.342214 3.678070 3.363909 5.135634 4.859508 3.836496 4.201074 4.960969 5.244484 5.577176 0.000000 2.963448 5.598787 4.600734 5.681303 4.871326 5.607629 2.787526 4.254108 2.611611 3.461731 2.709979 4.185214 2.169685 3.586104 4.231891 3.439617 1.088817 3.893302 2.163307 3.419796 4.384197 0.000000 4.704526 7.899601 6.672834 8.025287 5.600791 4.851353 4.631488 6.324360 4.950509 5.802308 5.057782 6.613181 3.395091 5.963108 6.677840 3.898268 2.155949 3.403386 1.092105 2.157471 6.062503 2.484240 0.000000 5.913284 9.463549 8.531090 9.984859 4.871678 2.843121 5.264207 7.314280 6.139972 7.069665 6.516778 8.187177 3.879671 7.700812 8.456902 3.419616 3.422971 2.162087 2.166526 1.090162 6.564923 4.320457 2.491914 0.000000 5.322921 4.750255 6.918108 6.686828 3.642581 5.385602 2.599086 2.094452 3.035811 2.785276 4.393708 4.072199 2.832148 5.288171 5.148537 3.288684 3.481596 4.218226 4.368427 4.692342 1.093274 3.766032 5.154417 5.634771 0.000000 5.058877 4.799360 6.735617 6.621521 3.008860 5.663818 2.231750 2.114090 2.832577 2.696426 4.178423 4.023196 3.133985 5.121563 5.050040 3.414981 4.253391 4.684326 5.318508 5.508484 1.097861 4.569075 6.247386 6.527506 1.810233 0.000000 6.509575 4.452154 7.743674 6.959300 4.481954 6.684746 3.737465 1.985125 3.976455 3.239323 5.365360 4.296517 4.402809 6.047412 5.594086 4.720320 5.214611 5.765043 6.170708 6.421387 1.097842 5.396893 6.963987 7.351420 1.814238 1.816993 0.000000 0.3653575 0.1104807 0.0940054 -100.72377 -18.84014 -18.82265 -10.00703 -10.00360 -10.00195 -9.99406 -9.99352 -9.99070 -9.98626 -9.98342 -9.98205 -9.95661 -9.93432 -9.93383 -9.93137 -9.21836 -9.21276 -9.21241 -9.21049 -9.20737 -9.20500 -7.04410 -7.03856 -7.03819 -7.03620 -7.03325 -7.03052 -7.03013 -7.02907 -7.02447 -7.02425 -7.02351 -7.02306 -7.02242 -7.02117 -7.01930 -7.01787 -7.01690 -7.01597 -1.04303 -1.01466 -0.89531 -0.87290 -0.86083 -0.83575 -0.81991 -0.81040 -0.79465 -0.77946 -0.71615 -0.70402 -0.68738 -0.67559 -0.65167 -0.61168 -0.58061 -0.57240 -0.55935 -0.52494 -0.51827 -0.49331 -0.47986 -0.47182 -0.45838 -0.44510 -0.43699 -0.42980 -0.42207 -0.41981 -0.41947 -0.41387 -0.40606 -0.39550 -0.37989 -0.36928 -0.36360 -0.36215 -0.35229 -0.33936 -0.32335 -0.31898 -0.31508 -0.31111 -0.30865 -0.30478 -0.29908 -0.29549 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1.18688 1.20818 1.25954 1.27294 1.31391 1.33415 1.44780 1.75353 1.80522 5.82262 5.82708 5.84124 5.85424 5.85444 5.85815 5.86596 5.87352 5.87935 5.88042 5.88272 5.89551 5.89830 5.90415 5.90728 5.92880 5.95188 5.98982 8.69106 8.79607 8.88307 8.95135 8.97217 9.00540 22.21730 22.26242 22.51526 22.51966 22.52940 22.53788 22.55633 22.62360 22.63233 22.64998 22.66713 22.76752 22.78050 41.53315 41.55640 217.58603 217.70770 217.80914 217.88467 217.90619 217.93920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73696 -100.73145 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97489 1.00866 1.09625 0.91208 1.79563 1.79114 1.80197 0.22713 0.22757 0.22709 0.84206 0.78408 0.91670 0.73690 0.64952 0.92306 0.74382 1.22403 0.97467 1.00917 1.09658 0.90882 1.79593 1.79090 1.80189 0.22716 0.22763 0.22734 0.84550 0.78070 0.91322 0.74076 0.65046 0.93305 0.74382 1.22403 0.97466 1.00924 1.09448 0.91189 1.80142 1.78523 1.80217 0.22674 0.22813 0.22730 0.91511 0.70817 0.91708 0.84847 0.54652 0.93649 0.74383 1.22402 0.97465 1.00933 1.09465 0.91257 1.78365 1.80409 1.80105 0.22830 0.22647 0.22740 0.68743 0.94971 0.90278 0.51851 0.88898 0.91789 0.74382 1.22403 0.97468 1.00906 1.09466 0.91102 1.80430 1.79946 1.78503 0.22643 0.22745 0.22823 0.95218 0.88319 0.70441 0.91194 0.88509 0.55735 0.74382 1.22404 0.97449 1.00965 1.09085 0.91962 1.78621 1.80175 1.80092 0.22810 0.22742 0.22693 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-0.08333 0.21448 0.01583 1.17438 0.81413 0.75573 0.52379 0.91188 0.78196 0.92679 -0.06104 0.22412 0.15296 1.17433 0.81408 0.75063 0.52046 0.94634 0.80308 0.88683 0.11865 0.19969 0.03739 1.17434 0.81419 0.75334 0.69380 0.71156 0.96253 0.97041 0.06129 0.18181 0.18745 0.51371 0.20187 0.51519 0.24445 0.51229 0.22660 0.51782 0.25013 0.50983 0.22955 0.51468 0.24828 -1.4728 -0.4664 -1.9064 2.4538 -170.6341 -160.0940 -156.4004 0.5765 6.3524 -4.0564 -8.2579 2.2822 5.9758 0.5765 6.3524 -4.0564 -161.1751 -34.1074 -74.6093 -62.8922 9.6425 -44.3766 -62.9368 -1.9094 -13.9146 6.6676 -10046.9579 -2509.4334 -937.9621 -247.4937 339.1907 -186.7436 155.6869 288.9711 142.4997 -2126.0150 -1783.2351 -590.5873 39.8508 75.0608 -88.8759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.85589999999985 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412210 0.000000 3.246576 5.584182 0.000000 5.581402 3.231142 3.224967 0.000000 4.955520 7.800414 7.850458 8.928341 0.000000 6.852274 9.779197 9.802665 10.960895 3.278706 0.000000 2.992112 5.210289 5.229842 6.030497 2.929071 5.197923 0.000000 5.246520 2.923045 6.036643 5.172778 5.042986 7.021289 2.899673 0.000000 2.765425 4.087370 4.110170 4.620320 4.328187 6.491543 1.410656 2.482841 0.000000 4.103501 2.767600 4.656489 4.118977 5.156108 7.265341 2.444898 1.382545 1.422536 0.000000 1.798541 4.614426 2.789986 4.098920 5.183972 7.271836 2.443864 3.757362 1.413504 2.465228 0.000000 4.616263 1.796445 4.112695 2.784851 6.537891 8.609556 3.732158 2.394894 2.441657 1.423158 2.818153 0.000000 3.531271 5.962073 5.965060 6.850937 2.785314 4.114913 1.415730 3.540303 2.432881 3.318764 3.303178 4.580731 0.000000 2.801144 4.116641 1.798055 2.789535 6.557125 8.614748 3.737822 4.238808 2.453120 2.858496 1.411153 2.453440 4.576454 0.000000 4.111937 2.797732 2.798029 1.797947 7.134726 9.205310 4.232572 3.700067 2.822395 2.467191 2.440469 1.411734 5.090481 1.417828 0.000000 4.432976 7.186318 7.206570 8.230732 1.803100 2.802384 2.400222 4.520404 3.697343 4.547173 4.549872 5.888168 1.418014 5.892551 6.452909 0.000000 3.873043 5.867459 5.844459 6.602140 4.107604 4.630042 2.490467 3.859604 2.876095 3.555583 3.516826 4.563653 1.410573 4.546051 4.979766 2.457654 0.000000 5.407899 8.154372 8.164087 9.219044 2.814941 1.810321 3.697864 5.536018 4.867316 5.646511 5.641529 6.933674 2.436442 6.932570 7.489142 1.410493 2.819912 0.000000 4.966196 7.033516 7.005860 7.816892 4.627920 4.090581 3.758528 5.017990 4.285409 4.893547 4.857842 5.864445 2.435258 5.845531 6.279975 2.825083 1.410630 2.431920 0.000000 5.647082 8.101439 8.089678 9.051551 4.129923 2.775186 4.239306 5.759811 5.117280 5.803948 5.782665 6.938188 2.825694 6.926935 7.429885 2.456658 2.453740 1.410660 1.410589 0.000000 5.617755 4.206639 6.960352 6.431728 4.145550 6.392798 2.849624 1.487096 3.067452 2.489265 4.437628 3.680999 3.526149 5.197580 4.885765 4.082155 4.283641 5.180206 5.339886 5.735075 0.000000 3.705561 5.123318 5.080209 5.637899 4.959620 5.723658 2.750019 3.612113 2.559207 3.072105 3.012861 3.809999 2.174462 3.781202 4.113270 3.446731 1.093620 3.913526 2.181422 3.445988 4.394568 0.000000 5.559084 7.274728 7.230592 7.926702 5.722016 4.945228 4.653862 5.595314 4.947411 5.431928 5.386864 6.211155 3.426173 6.185156 6.548549 3.919206 2.170576 3.423499 1.094124 2.170047 6.114848 2.508437 0.000000 6.610654 9.036551 9.020465 9.994366 4.985396 2.886920 5.331594 6.743839 6.191765 6.840020 6.817517 7.937659 3.918461 7.924611 8.420857 3.440641 3.449212 2.170456 2.186981 1.092836 6.714318 4.356955 2.516948 0.000000 5.529661 5.050157 7.301216 7.112195 3.324817 5.318337 2.555642 2.141242 3.211213 3.007121 4.607760 4.350996 2.853036 5.575794 5.464064 3.157561 3.700582 4.168465 4.590549 4.799218 1.100712 4.065116 5.446048 5.749680 0.000000 5.291877 4.498052 6.682830 6.382058 3.986981 6.689701 2.769928 2.144359 2.996966 2.663115 4.221368 3.791392 3.782299 5.005938 4.827028 4.289349 4.750359 5.550522 5.911439 6.262544 1.102783 4.859402 6.755943 7.288178 1.803587 0.000000 6.701560 4.344540 7.856005 6.965349 4.947205 7.027159 3.944723 2.052456 4.097103 3.292303 5.447715 4.263591 4.519132 6.079100 5.578106 4.963991 5.182032 5.944672 6.126876 6.474803 1.100268 5.273991 6.842447 7.383593 1.808211 1.812230 0.000000 0.3351928 0.1046103 0.0915569 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= 247 247 247 247 247 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10435 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 248 248 248 248 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3408.09551451410 -3408.12981882704 -0.034304312942 -3408.24871376414 -0.118894937103 -3408.01394138917 0.234772374972 -3408.33204616023 -0.318104771057 -3408.34833376490 -0.016287604671 -3408.35019328073 -0.001859515836 -3408.35036077691 -0.000167496172 -3408.35037296346 -0.000012186551 -3408.35037367702 -0.000000713564 -3408.35037369888 -0.000000021855 -3408.35047468258 -0.000100983698 -3408.35047924470 -0.000004562124 -3408.35047905377 0.000000190934 -3408.35047927596 -0.000000222193 -3408.35047927844 -0.000000002481 -3408.35047927876 -0.000000000317 -3408.35047927878 -0.000000000019 -3408.35047927882 -0.000000000046 -3408.35047927877 0.000000000055 -3408.35047928 20 3.399348200363e+03 -1.323052111084e+04 3.842822575278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240544 IEndB= 240544 NGot= 402653184 MDV= 402502451 LenX= 402502451 LenY= 402429110 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79448556e-01 -1.83511879e-01 -7.50030603e-01 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 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.029198735 0.042659426 0.010239105 0.028214449 -0.040463135 -0.005022012 0.017396115 0.048807532 -0.005656785 0.049291227 0.007448185 -0.011782050 -0.002461685 -0.017598186 0.047273016 -0.045003983 -0.007652337 0.015343773 0.005119797 0.003920534 0.002051822 -0.002133402 -0.006589282 0.001033411 0.008161820 -0.004062459 0.001602495 0.014726719 0.010770872 -0.003116511 0.020726339 -0.030958032 -0.005086472 -0.026887341 0.027709218 0.004654735 -0.010936133 -0.004437790 0.005605774 -0.010714022 -0.030847035 0.003333452 -0.030965878 -0.001865951 0.007216247 0.004861156 0.015141423 -0.037535610 0.006840162 -0.000711921 -0.002921909 0.022256299 0.005502840 -0.012943123 -0.000008923 0.002908097 -0.009990474 -0.003773351 0.002999516 -0.007080359 0.001188590 -0.015708639 0.007484484 0.002600379 -0.000386955 -0.000682191 -0.000019810 0.000523691 -0.001409443 -0.002254876 0.000048277 -0.000371203 -0.007005768 -0.001192579 -0.003016270 -0.002324750 -0.003468972 0.000431872 -0.007694398 -0.002496337 0.000344226 0.049291227 0.017289319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3408.38617048277 -3408.38619142110 -0.000020938332 -3408.38619122156 0.000000199538 -3408.38619157197 -0.000000350413 -3408.38619160317 -0.000000031193 -3408.38619160960 -0.000000006436 -3408.38619160987 -0.000000000267 -3408.38619160986 0.000000000015 -3408.38619160998 -0.000000000128 -3408.38619161 9 3.397631584152e+03 -1.308696346860e+04 3.772121436989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240544 IEndB= 240544 NGot= 402653184 MDV= 402502451 LenX= 402502451 LenY= 402429110 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736351 -100.734625 -100.734429 -100.729764 -100.726013 -100.722800 -18.843416 -18.822515 -10.018492 -10.016188 -10.012867 -10.011646 -10.010450 -10.010005 -10.004890 -9.995865 -9.995170 -9.966003 -9.942583 -9.941309 -9.940468 -9.215057 -9.213448 -9.213228 -9.208484 -9.204726 -9.201712 -7.041611 -7.040034 -7.039842 -7.035083 -7.031145 -7.027894 -7.026960 -7.026000 -7.025334 -7.025034 -7.024359 -7.024204 -7.020466 -7.019311 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22398 0.97525 1.00903 1.09917 0.91754 1.79709 1.78975 1.80010 0.22741 0.22812 0.22763 0.85551 0.76062 0.88845 0.80992 0.68145 0.90538 0.74385 1.22399 0.97504 1.00951 1.09849 0.91526 1.79799 1.78883 1.80020 0.22735 0.22826 0.22773 0.86713 0.74823 0.88863 0.81787 0.67045 0.91286 0.74385 1.22399 0.97508 1.00946 1.09828 0.91559 1.79962 1.78466 1.80276 0.22722 0.22865 0.22744 0.88789 0.69439 0.92221 0.84934 0.59897 0.95308 0.74385 1.22398 0.97507 1.00954 1.09836 0.91544 1.78222 1.80407 1.80073 0.22892 0.22674 0.22764 0.66255 0.94603 0.89598 0.55838 0.91799 0.92027 0.74385 1.22399 0.97502 1.00948 1.09633 0.91640 1.80384 1.80111 1.78215 0.22680 0.22772 0.22895 0.94227 0.89942 0.66108 0.93096 0.93888 0.56557 0.74384 1.22400 0.97484 1.00995 1.09334 0.92286 1.78348 1.80220 1.80159 0.22877 0.22770 0.22716 0.67887 0.91254 0.91136 0.58643 0.96225 0.91421 1.13227 0.85939 0.93893 0.91840 0.96009 1.32738 1.16286 0.15777 0.45622 0.37252 1.13231 0.85940 0.94360 0.89781 1.20834 1.06346 1.16251 0.34983 0.26100 0.37201 1.17430 0.81398 0.75838 0.28996 0.76881 0.92107 0.87920 0.03202 -0.18966 0.18594 1.17437 0.81395 0.76793 0.27087 0.89415 0.80884 0.85109 -0.17304 0.04322 0.16601 1.17439 0.81389 0.73189 0.73028 0.88112 0.83364 0.85076 0.03254 0.02868 0.21947 1.17437 0.81391 0.72991 0.74211 0.87434 0.83067 0.86357 0.06523 -0.01356 0.22807 1.17445 0.81396 0.77641 0.25777 0.81695 0.84278 0.87322 -0.18768 0.19250 -0.07462 1.17435 0.81396 0.72762 0.71137 0.88800 0.80428 0.87832 -0.02292 -0.04652 0.20687 1.17439 0.81392 0.73087 0.71833 0.78873 0.91787 0.85457 -0.02400 -0.05811 0.20141 1.17436 0.81392 0.72863 0.75093 0.92359 0.86931 0.77990 0.03621 0.24380 -0.01309 1.17432 0.81412 0.75252 0.50543 0.95235 0.80239 0.88403 0.14693 0.23928 0.04272 1.17446 0.81394 0.74492 0.65631 0.78150 0.84058 0.92226 -0.08067 0.22958 -0.02287 1.17441 0.81414 0.75669 0.53140 0.90447 0.76469 0.93700 -0.04797 0.23211 0.14351 1.17437 0.81411 0.75265 0.52914 0.94078 0.78959 0.89085 0.11089 0.21590 0.02741 1.17439 0.81426 0.75191 0.69876 0.86826 0.93136 0.82045 0.14094 0.17106 0.12706 0.51040 0.22167 0.51324 0.24472 0.50993 0.22594 0.51321 0.23349 0.51100 0.25153 0.51235 0.24307 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H 0.059740 0.058336 0.057528 0.062235 0.026177 -0.005399 -0.285837 -0.250263 0.365996 0.382626 -0.296666 -0.308602 0.514245 -0.135331 -0.117985 -0.307561 -0.314091 -0.060011 -0.210449 -0.245690 -0.498441 0.267924 0.242037 0.264128 0.253298 0.237469 0.244586 0.00000 -3.05587818e-01 -3.69583678e-01 -5.83486665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7767 -0.9394 -1.4831 1.9197 -172.5368 -160.0862 -155.8297 -0.4092 8.9122 -7.2183 -9.7193 2.7314 6.9879 -0.4092 8.9122 -7.2183 -137.8079 -65.2784 -74.7670 -51.7914 -4.7009 -45.5303 -61.2460 -13.3482 -1.5600 1.1493 -10400.8325 -2519.3659 -1181.8007 -311.3083 371.7799 -276.9359 -101.4767 330.5877 -108.3713 -2176.9468 -1863.9718 -641.9000 -40.3320 85.1956 -118.3637 0 -3408.3861916 8.867E-9 3.566E-5 -7.2260249,2.0307201,5.1953048,-0.3041945,6.6259911,-5.3666062 C01 [X(C13H6Cl6O2)] -0.3055878 -0.3695837 -0.5834867 @ 0.000018989 0.000012583 0.000000613 -0.000003359 -0.000002727 -0.000008510 -0.000006249 -0.000005935 -0.000006148 0.000003773 -0.000001035 -0.000013750 -0.000001312 0.000001738 0.000001415 0.000035888 0.000010280 0.000001290 -0.000001401 0.000118845 0.000035169 0.000036799 -0.000031613 0.000013963 0.000065479 -0.000133480 -0.000037738 -0.000032816 0.000143392 -0.000029186 -0.000014775 0.000030034 0.000032291 -0.000027437 -0.000066592 -0.000000109 -0.000035484 -0.000024282 -0.000046304 -0.000002241 -0.000003904 -0.000001165 0.000017751 -0.000007350 -0.000010950 0.000053230 0.000002618 0.000035830 -0.000007286 0.000019827 0.000012801 -0.000082215 0.000007993 -0.000011089 -0.000027940 0.000011754 -0.000006216 0.000064453 0.000000671 0.000019450 -0.000036960 -0.000071190 -0.000003191 -0.000011623 -0.000010836 0.000003750 -0.000009188 0.000004342 0.000009027 -0.000012348 0.000008713 0.000009857 0.000010186 0.000001702 -0.000001137 0.000006508 -0.000013108 -0.000009650 -0.000000420 -0.000002441 0.000009685 400.85589999999985 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000183884 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H6Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.85589999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11002.inp" -scrdir="/scratch/" chk=000183884-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 000183884 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000057 0.071114 0.024515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.834645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2508.8242917830 270 600 270 101 101 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.85589999999985 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412210 0.000000 3.246576 5.584182 0.000000 5.581402 3.231142 3.224967 0.000000 4.955519 7.800414 7.850457 8.928340 0.000000 6.852274 9.779197 9.802664 10.960895 3.278706 0.000000 2.992113 5.210290 5.229842 6.030497 2.929070 5.197923 0.000000 5.246520 2.923045 6.036643 5.172777 5.042987 7.021289 2.899673 0.000000 2.765424 4.087371 4.110170 4.620320 4.328187 6.491543 1.410656 2.482842 0.000000 4.103502 2.767599 4.656489 4.118977 5.156109 7.265341 2.444899 1.382545 1.422537 0.000000 1.798541 4.614426 2.789986 4.098920 5.183972 7.271836 2.443865 3.757362 1.413504 2.465229 0.000000 4.616263 1.796445 4.112695 2.784851 6.537890 8.609556 3.732158 2.394893 2.441657 1.423157 2.818153 0.000000 3.531271 5.962072 5.965059 6.850937 2.785313 4.114914 1.415730 3.540303 2.432881 3.318764 3.303179 4.580731 0.000000 2.801144 4.116642 1.798055 2.789535 6.557124 8.614747 3.737823 4.238809 2.453120 2.858497 1.411152 2.453441 4.576454 0.000000 4.111938 2.797732 2.798028 1.797946 7.134726 9.205310 4.232572 3.700068 2.822396 2.467192 2.440469 1.411735 5.090482 1.417828 0.000000 4.432975 7.186319 7.206570 8.230732 1.803099 2.802384 2.400222 4.520405 3.697343 4.547174 4.549872 5.888169 1.418014 5.892551 6.452910 0.000000 3.873043 5.867458 5.844458 6.602139 4.107604 4.630043 2.490467 3.859604 2.876095 3.555584 3.516826 4.563653 1.410573 4.546050 4.979766 2.457655 0.000000 5.407898 8.154372 8.164087 9.219044 2.814940 1.810321 3.697864 5.536019 4.867316 5.646512 5.641529 6.933674 2.436442 6.932570 7.489143 1.410493 2.819913 0.000000 4.966195 7.033515 7.005859 7.816892 4.627919 4.090582 3.758528 5.017990 4.285408 4.893547 4.857842 5.864444 2.435258 5.845530 6.279974 2.825084 1.410629 2.431920 0.000000 5.647082 8.101439 8.089678 9.051551 4.129922 2.775186 4.239306 5.759812 5.117280 5.803949 5.782666 6.938188 2.825695 6.926935 7.429885 2.456659 2.453740 1.410661 1.410590 0.000000 5.617755 4.206638 6.960351 6.431727 4.145550 6.392798 2.849624 1.487096 3.067452 2.489264 4.437628 3.680998 3.526148 5.197580 4.885765 4.082155 4.283640 5.180206 5.339885 5.735075 0.000000 3.705561 5.123318 5.080209 5.637900 4.959620 5.723658 2.750019 3.612113 2.559207 3.072106 3.012862 3.810000 2.174462 3.781202 4.113271 3.446732 1.093619 3.913526 2.181421 3.445989 4.394568 0.000000 5.559084 7.274729 7.230591 7.926702 5.722015 4.945228 4.653862 5.595314 4.947411 5.431929 5.386865 6.211156 3.426173 6.185156 6.548550 3.919207 2.170576 3.423499 1.094124 2.170047 6.114848 2.508437 0.000000 6.610654 9.036551 9.020464 9.994366 4.985396 2.886921 5.331593 6.743839 6.191764 6.840020 6.817517 7.937658 3.918461 7.924610 8.420857 3.440641 3.449212 2.170456 2.186981 1.092835 6.714317 4.356954 2.516948 0.000000 5.529660 5.050157 7.301215 7.112194 3.324817 5.318336 2.555642 2.141243 3.211213 3.007121 4.607760 4.350995 2.853035 5.575794 5.464065 3.157561 3.700582 4.168465 4.590549 4.799218 1.100712 4.065116 5.446048 5.749680 0.000000 5.291877 4.498051 6.682830 6.382058 3.986981 6.689701 2.769927 2.144360 2.996966 2.663115 4.221368 3.791391 3.782298 5.005938 4.827028 4.289349 4.750358 5.550522 5.911438 6.262544 1.102783 4.859402 6.755943 7.288177 1.803587 0.000000 6.701559 4.344540 7.856004 6.965348 4.947205 7.027158 3.944722 2.052455 4.097103 3.292302 5.447715 4.263590 4.519131 6.079100 5.578106 4.963991 5.182032 5.944672 6.126875 6.474803 1.100268 5.273991 6.842447 7.383593 1.808211 1.812229 0.000000 C13H6Cl6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.85589999999985 AuxInfo=1/0/N:21,19,20,17,18,13,16,15,14,12,11,10,9,6,5,4,3,2,1,8,7/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s7;s3s11;s4s12s14;s5s13;s13;s6s16;s17;s18s19;s8;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3351928 0.1046103 0.0915569 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= 13203 NPrTT= 63288 LenC2= 10435 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 247 247 248 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3408.15837022375 -3408.17080657581 -0.012436352061 -3408.28545124877 -0.114644672960 -3408.32464836247 -0.039197113701 -3408.38307692588 -0.058428563409 -3408.38529062313 -0.002213697252 -3408.38577964786 -0.000489024725 -3408.38583397951 -0.000054331656 -3408.38584052853 -0.000006549018 -3408.38584186680 -0.000001338271 -3408.38616461436 -0.000322747561 -3408.38616768324 -0.000003068881 -3408.38616739444 0.000000288808 -3408.38616772908 -0.000000334639 -3408.38616773514 -0.000000006063 -3408.38616773572 -0.000000000584 -3408.38616773581 -0.000000000091 -3408.38616773579 0.000000000025 -3408.38616773582 -0.000000000036 -3408.38616774 19 3.397631788648e+03 -1.308696383114e+04 3.772121582972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 240976 IEndB= 240976 NGot= 402653184 MDV= 402502019 LenX= 402502019 LenY= 402428678 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.03D-14 1.19D-09 XBig12= 5.37D+02 8.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.03D-14 1.19D-09 XBig12= 9.35D+01 1.64D+00. 81 vectors produced by pass 2 Test12= 2.03D-14 1.19D-09 XBig12= 1.40D+00 2.12D-01. 81 vectors produced by pass 3 Test12= 2.03D-14 1.19D-09 XBig12= 3.38D-03 5.46D-03. 77 vectors produced by pass 4 Test12= 2.03D-14 1.19D-09 XBig12= 1.07D-06 7.01D-05. 29 vectors produced by pass 5 Test12= 2.03D-14 1.19D-09 XBig12= 1.68D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 2.03D-14 1.19D-09 XBig12= 3.40D-14 1.48D-08. 2 vectors produced by pass 7 Test12= 2.03D-14 1.19D-09 XBig12= 2.88D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.137 -0.253 190.300 16.040 -2.295 150.063 499.098 0.162 363.054 52.916 1.781 293.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3261S 2017-10-14T20:58:29.000+02:00 -100.73635 -100.73463 -100.73443 -100.72977 -100.72598 -100.72280 -18.84341 -18.82251 -10.01849 -10.01619 -10.01287 -10.01165 -10.01045 -10.01001 -10.00489 -9.99586 -9.99517 -9.96601 -9.94258 -9.94131 -9.94047 -9.21506 -9.21345 -9.21323 -9.20849 -9.20470 -9.20171 -7.04161 -7.04004 -7.03985 -7.03509 -7.03112 -7.02789 -7.02696 -7.02600 -7.02534 -7.02504 -7.02436 -7.02421 -7.02047 -7.01932 -7.01671 -7.01570 -7.01367 -7.01299 -1.03222 -0.99826 -0.87623 -0.84994 -0.83416 -0.81393 -0.79541 -0.79099 -0.78565 -0.77636 -0.71905 -0.70571 -0.69095 -0.68399 -0.65611 -0.61363 -0.58036 -0.57654 -0.56288 -0.52197 -0.51586 -0.49159 -0.47617 -0.46990 -0.45453 -0.44056 -0.42951 -0.42486 -0.41837 -0.41490 -0.41242 -0.40666 -0.39754 -0.39395 -0.38148 -0.36467 -0.35809 -0.35327 -0.34673 -0.33426 -0.31685 -0.31361 -0.31083 -0.30810 -0.30448 -0.29913 -0.29618 -0.29353 -0.28777 -0.27684 -0.27457 -0.26935 -0.24246 -0.23977 -0.23271 -0.22767 -0.09794 -0.08572 -0.07967 -0.07020 -0.06478 -0.06126 -0.03924 -0.00948 -0.00412 0.00169 0.02208 0.05139 0.06032 0.06736 0.09448 0.10153 0.11257 0.12638 0.13426 0.15122 0.15810 0.17096 0.18172 0.18783 0.20122 0.20835 0.21451 0.21877 0.22746 0.23176 0.23799 0.24996 0.26578 0.27065 0.28010 0.29625 0.29974 0.31293 0.32080 0.32672 0.32875 0.33397 0.33940 0.34137 0.34803 0.35145 0.35903 0.36085 0.36630 0.37271 0.38414 0.38719 0.39474 0.40280 0.41899 0.42357 0.44677 0.45154 0.46171 0.47543 0.47995 0.48726 0.49278 0.49845 0.50166 0.50780 0.51692 0.54818 0.55976 0.56497 0.58104 0.59556 0.60186 0.60957 0.61569 0.63865 0.65096 0.65526 0.66018 0.67013 0.68098 0.68374 0.69325 0.70613 0.71207 0.71524 0.71814 0.73110 0.74064 0.75945 0.76817 0.79661 0.81694 0.83678 0.86716 0.86926 0.88985 0.89396 0.91535 0.93456 0.93648 0.94703 0.94743 0.95629 0.98292 0.99748 1.03071 1.03776 1.06049 1.06955 1.08492 1.11928 1.12674 1.15120 1.15577 1.18288 1.21991 1.22483 1.25195 1.27604 1.30814 1.43846 1.72065 1.79401 5.81413 5.82202 5.84314 5.84523 5.84896 5.85509 5.85724 5.86779 5.87836 5.87964 5.88211 5.88255 5.89216 5.90162 5.90400 5.91821 5.94502 5.98138 8.64399 8.74562 8.82276 8.89465 8.91580 8.94408 22.19449 22.24186 22.49884 22.50467 22.50816 22.51634 22.53834 22.60615 22.60974 22.63034 22.64636 22.74598 22.74995 41.52091 41.55081 217.52728 217.64272 217.73202 217.81200 217.83322 217.86113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H 0.059697 0.058223 0.057592 0.062203 0.026129 -0.005368 -0.285979 -0.250298 0.366085 0.382342 -0.296240 -0.308501 0.514552 -0.135536 -0.117875 -0.307485 -0.314371 -0.060053 -0.210383 -0.245678 -0.498473 0.267973 0.241990 0.264112 0.253276 0.237470 0.244598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C 0.059697 0.058223 0.057592 0.062203 0.026129 -0.005368 -0.285979 -0.250298 0.366085 0.382342 -0.296240 -0.308501 0.514552 -0.135536 -0.117875 -0.307485 -0.046398 -0.060053 0.031606 0.018434 0.236871 0.00000 -2.86842786e-01 4.24599585e-01 5.54679109e-01 2.95136843e+02 -2.53140905e-01 1.90300242e+02 1.60398571e+01 -2.29470012e+00 1.50062838e+02 -4.6357 -1.9002 0.0017 0.0023 0.0027 4.7944 15.4368 20.0931 31.9180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3155 20.0589 31.9096 45.9911 69.4030 75.2972 78.0349 97.0301 126.8037 144.3560 178.7262 190.8908 195.3015 198.3774 205.1582 209.9251 211.0932 234.0160 301.9536 303.1508 319.5906 326.8478 332.2031 352.9599 381.1466 418.0523 434.3873 451.0642 500.1692 535.8303 541.9158 557.8343 620.7823 629.5743 665.6386 695.6829 711.2447 717.3988 728.1627 773.9424 786.2354 827.6718 851.8344 879.7011 940.7609 964.4074 984.1125 1022.2288 1086.9512 1105.3597 1128.6920 1155.5816 1164.6465 1191.0185 1222.2514 1255.9866 1329.0905 1352.9925 1368.2063 1380.5067 1421.8126 1430.7910 1446.7224 1451.8977 1466.2312 1525.7609 1553.8424 1575.8170 1588.6104 3006.0178 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