Gaussian 09 GINC-KIMIK2030 CBGUSER 000128207 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.9658999999998 0 1 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28025.inp" -scrdir="/scratch/" chk=000128207.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128207 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 79 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 17 18 15 16 19 6 11 11 18 7 10 20 8 21 22 9 23 24 11 12 13 14 15 25 16 26 17 27 18 19 19 28 29 1.883 1.7289 1.7286 1.437 1.374 1.3539 1.351 1.5305 1.5143 1.0992 1.5232 1.0963 1.0978 1.4986 1.0968 1.096 1.3943 1.3971 1.3945 1.3945 1.3896 1.0876 1.3947 1.0875 1.3947 1.0866 1.3829 1.395 1.395 1.0872 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 11 4 4 4 7 7 10 6 6 6 8 8 21 7 7 7 9 9 23 8 8 11 6 6 13 4 4 5 9 9 15 10 10 16 10 10 17 1 1 12 2 2 13 14 14 19 5 5 15 3 3 16 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 18 7 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 12 12 13 14 14 5 9 9 15 25 25 16 26 26 17 27 27 12 18 18 13 19 19 19 28 28 15 29 29 16 17 17 115.226 117.0664 111.2579 108.2813 107.5214 111.1962 109.5685 108.913 108.9571 111.5895 110.6896 109.9771 108.1609 107.4016 110.4457 109.7788 109.3858 108.637 110.5854 107.9651 121.8973 120.4677 117.6164 119.9936 119.9578 120.0487 113.9697 122.647 123.3618 120.1237 119.5419 120.334 119.98 120.1817 119.8342 119.9808 120.8774 119.1418 121.0856 121.1093 117.805 117.8534 122.1499 119.9966 119.991 119.0272 120.9818 124.0065 114.392 121.6014 122.1728 117.8242 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 11 11 11 6 6 18 18 11 11 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 6 6 14 14 6 6 13 13 9 9 25 25 10 10 26 26 10 10 27 27 1 1 12 12 2 2 13 13 14 14 28 28 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 11 11 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 10 20 5 9 4 9 15 29 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 4 5 4 5 15 25 15 25 16 26 16 26 17 27 17 27 1 18 1 18 2 19 2 19 19 28 19 28 5 29 5 29 3 17 3 17 3 16 3 16 48.2339 170.7207 -71.7459 163.9707 -17.6635 179.6553 1.3029 -0.2113 179.6909 -62.7144 175.6565 56.102 176.4967 54.8676 -64.6869 56.0451 -65.584 174.8614 -63.4165 116.5872 59.1078 -120.8884 179.9457 -0.0506 44.913 -74.8557 166.8494 167.5171 47.7484 -70.5466 -75.4732 164.7581 46.4632 -16.7354 164.8703 103.7192 -74.6751 -137.962 43.6436 1.5627 179.7748 -179.9992 -1.7871 179.635 -0.5981 1.1734 -179.0596 179.9978 0.7352 -0.006 -179.2685 -179.9967 0.0074 0.0071 -179.9888 179.7076 -0.1896 -0.0574 -179.9547 -179.9341 -0.0052 -0.6689 179.26 0.003 -179.997 179.9989 -0.001 179.7808 -0.1146 -0.322 179.7826 -0.1032 179.941 179.9711 0.0152 -179.9719 -0.0141 0.0281 179.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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 29 29 29 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= 10011 NPrTT= 49553 LenC2= 8587 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 5.38D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00649 0.00947 0.01500 0.01535 0.01744 0.02070 0.02149 0.02156 0.02157 0.02158 0.02158 0.02173 0.02179 0.02205 0.02234 0.02251 0.02271 0.02326 0.02443 0.03634 0.03861 0.04696 0.05098 0.05472 0.06034 0.07882 0.08283 0.08750 0.09158 0.11404 0.14982 0.15852 0.16003 0.16005 0.16045 0.16137 0.17847 0.18963 0.20471 0.21507 0.22672 0.23459 0.23666 0.24237 0.24621 0.24873 0.24989 0.25029 0.25117 0.25402 0.27512 0.28455 0.29814 0.32143 0.32420 0.32669 0.33739 0.33995 0.34088 0.34102 0.34179 0.35093 0.35113 0.35177 0.35238 0.35463 0.36660 0.41331 0.42549 0.42708 0.44446 0.46211 0.46398 0.46502 0.46974 0.47671 0.48821 0.50050 0.53909 0.54422 RFO step: Lambda=-1.12184605D-07. 1 2 3 0.00196682 0.00000204 0.00000000 0.00000112 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.70189 3.42136 3.42099 2.80926 2.64731 2.55952 2.56912 2.92312 2.87167 2.09880 2.91707 2.08716 2.09017 2.87460 2.09561 2.08874 2.69705 2.66858 2.67021 2.67686 2.66446 2.06941 2.66280 2.06476 2.66326 2.07168 2.66804 2.66610 2.66616 2.06678 2.06779 2.04363 2.06978 1.92641 1.86769 1.87365 1.97348 1.90492 1.91493 1.91657 1.90629 1.89525 1.93397 1.93483 1.87598 1.92683 1.91398 1.92719 1.91696 1.91896 1.85879 2.11179 2.13612 2.03502 2.11198 2.08700 2.08371 1.97684 2.14098 2.16525 2.08623 2.09229 2.10461 2.09397 2.09006 2.09889 2.10402 2.10055 2.07858 2.10162 2.09329 2.08822 2.06758 2.11266 2.10294 2.09121 2.10967 2.08228 2.12158 2.03930 2.12231 2.12120 2.07152 2.09044 0.72645 2.88056 -1.34793 2.97848 -0.17907 -3.13900 0.01880 0.00239 -3.13817 -1.07427 3.08483 1.04390 3.11751 0.99342 -1.04751 0.98096 -1.14312 3.09914 -0.39720 2.77833 1.72756 -1.38009 -2.42467 0.75086 0.85525 -1.25923 2.98094 2.96270 0.84823 -1.19479 -1.23900 2.92971 0.88669 -0.32827 2.78817 1.78443 -1.38232 -2.45881 0.65763 -0.02932 3.09458 3.13602 -0.02327 -3.11074 0.01931 0.00674 3.13679 -3.09612 0.07031 0.01159 -3.10516 3.09534 -0.05473 -0.01286 3.12025 -3.13972 0.01247 0.01351 -3.11749 -3.13980 -0.00188 -0.02317 3.11475 0.00432 3.13850 -3.12890 0.00528 3.13433 -0.00835 -0.01781 3.12269 -0.00295 3.13108 -3.14078 -0.00674 3.13975 0.00550 0.00546 -3.12879 0.00000 0.00004 0.00003 0.00010 0.00005 -0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00019 0.00016 0.00045 0.00010 -0.00004 0.00000 -0.00007 -0.00008 -0.00004 -0.00007 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00009 -0.00007 -0.00003 -0.00001 -0.00008 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 -0.00012 0.00005 -0.00010 0.00000 -0.00011 0.00006 0.00002 0.00011 0.00003 -0.00009 -0.00002 0.00000 0.00009 -0.00001 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00019 0.00018 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00004 -0.00006 0.00002 -0.00004 -0.00004 0.00007 0.00001 -0.00002 0.00001 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-0.00073 -0.00077 -0.00072 -0.00236 -0.00112 -0.00265 -0.00142 -0.00238 -0.00114 -0.00071 -0.00077 -0.00061 -0.00060 -0.00066 -0.00050 -0.00064 -0.00070 -0.00054 0.00115 0.00099 0.00125 0.00109 0.00110 0.00094 0.00004 -0.00004 0.00020 0.00011 0.00010 -0.00008 -0.00005 -0.00023 0.00086 0.00088 -0.00038 -0.00036 -0.00087 -0.00080 0.00035 0.00042 -0.00021 -0.00012 -0.00003 0.00006 0.00003 0.00018 0.00000 0.00016 -0.00011 -0.00003 -0.00018 -0.00010 0.00034 -0.00016 0.00025 -0.00025 0.00004 0.00021 -0.00012 0.00006 0.00008 -0.00009 0.00000 -0.00017 3.70204 3.42170 3.42126 2.80975 2.64746 2.55945 2.56914 2.92291 2.87150 2.09880 2.91711 2.08719 2.09015 2.87455 2.09563 2.08876 2.69712 2.66858 2.67025 2.67680 2.66442 2.06940 2.66275 2.06475 2.66329 2.07170 2.66798 2.66605 2.66610 2.06676 2.06777 2.04319 2.06983 1.92611 1.86752 1.87376 1.97381 1.90497 1.91490 1.91657 1.90639 1.89517 1.93394 1.93489 1.87594 1.92700 1.91400 1.92713 1.91691 1.91898 1.85868 2.11190 2.13604 2.03499 2.11195 2.08700 2.08371 1.97687 2.14094 2.16525 2.08618 2.09234 2.10461 2.09386 2.09014 2.09892 2.10411 2.10052 2.07853 2.10156 2.09324 2.08834 2.06750 2.11262 2.10305 2.09110 2.10970 2.08235 2.12147 2.03934 2.12237 2.12123 2.07148 2.09045 0.72832 2.88255 -1.34601 2.97694 -0.18068 -3.13907 0.01881 0.00220 -3.13788 -1.07499 3.08407 1.04319 3.11700 0.99287 -1.04800 0.98023 -1.14389 3.09841 -0.39957 2.77721 1.72491 -1.38151 -2.42706 0.74972 0.85454 -1.26000 2.98033 2.96211 0.84757 -1.19529 -1.23964 2.92901 0.88615 -0.32712 2.78916 1.78568 -1.38122 -2.45772 0.65857 -0.02928 3.09454 3.13622 -0.02315 -3.11064 0.01923 0.00669 3.13656 -3.09527 0.07119 0.01121 -3.10552 3.09447 -0.05553 -0.01251 3.12067 -3.13992 0.01236 0.01348 -3.11743 -3.13977 -0.00170 -0.02317 3.11491 0.00420 3.13847 -3.12908 0.00518 3.13466 -0.00851 -0.01756 3.12244 -0.00291 3.13130 -3.14090 -0.00669 3.13983 0.00541 0.00546 -3.12897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.008040 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.624303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 17 17 18 15 16 19 6 11 11 18 7 10 20 8 21 22 9 23 24 11 12 13 14 15 25 16 26 17 27 18 19 19 28 29 1.959 1.8105 1.8103 1.4866 1.4009 1.3544 1.3595 1.5468 1.5196 1.1106 1.5436 1.1045 1.1061 1.5212 1.1089 1.1053 1.4272 1.4122 1.413 1.4165 1.41 1.0951 1.4091 1.0926 1.4093 1.0963 1.4119 1.4108 1.4109 1.0937 1.0942 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 11 4 4 4 7 7 10 6 6 6 8 8 21 7 7 7 9 9 23 8 8 11 6 6 13 4 4 5 9 9 15 10 10 16 10 10 17 1 1 12 2 2 13 14 14 19 5 5 15 3 3 16 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 18 7 10 20 10 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 12 12 13 14 14 5 9 9 15 25 25 16 26 26 17 27 27 12 18 18 13 19 19 19 28 28 15 29 29 16 17 17 117.0914 118.5896 110.3754 107.0106 107.3525 113.0718 109.144 109.7174 109.8112 109.2223 108.5901 110.8081 110.8578 107.486 110.3992 109.6627 110.4196 109.8337 109.9483 106.501 120.9967 122.3905 116.5981 121.0075 119.5764 119.3878 113.2646 122.6691 124.0595 119.5319 119.8793 120.5855 119.9756 119.7517 120.2573 120.5517 120.3528 119.0937 120.4139 119.9369 119.6463 118.4634 121.0466 120.4896 119.8172 120.8754 119.306 121.5575 116.8431 121.5993 121.5359 118.6894 119.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 11 6 6 18 18 11 11 4 4 4 10 10 10 20 20 20 4 4 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 12 12 8 8 11 11 6 6 14 14 6 6 13 13 9 9 25 25 10 10 26 26 10 10 27 27 1 1 12 12 2 2 13 13 14 14 28 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 11 11 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 10 20 5 9 4 9 15 29 8 21 22 8 21 22 8 21 22 13 14 13 14 13 14 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 4 5 4 5 15 25 15 25 16 26 16 26 17 27 17 27 1 18 1 18 2 19 2 19 19 28 19 28 5 29 5 29 3 17 3 17 3 16 3 41.6226 165.044 -77.2306 170.6543 -10.26 -179.8517 1.0773 0.1368 -179.8037 -61.5511 176.7477 59.8111 178.6201 56.919 -60.0176 56.2051 -65.496 177.5674 -22.7581 159.1865 98.982 -79.0733 -138.9236 43.021 49.0022 -72.1483 170.7952 169.7504 48.5999 -68.4566 -70.9894 167.8601 50.8036 -18.8086 159.7503 102.2401 -79.2009 -140.8797 37.6793 -1.68 177.3061 179.6809 -1.333 -178.2322 1.1064 0.3864 179.7249 -177.3948 4.0283 0.6642 -177.9127 177.3501 -3.1358 -0.7369 178.7772 -179.8924 0.7147 0.7738 -178.6191 -179.8972 -0.1074 -1.3276 178.4621 0.2474 179.8227 -179.2727 0.3025 179.5838 -0.4786 -1.0204 178.9172 -0.1692 179.3978 -179.9534 -0.3864 179.8947 0.3154 0.3127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.9658999999998 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.908701 0.000000 12.601088 3.235422 0.000000 5.993501 5.446925 6.629966 0.000000 4.140592 7.315038 8.743747 2.287454 0.000000 6.807100 5.193258 6.030913 1.437007 3.570099 0.000000 6.612901 5.494861 6.744307 2.449970 4.143589 1.530530 0.000000 5.368047 6.929733 8.223973 2.929844 3.790014 2.485438 1.523212 0.000000 4.164036 7.263396 8.698193 2.428764 2.419405 2.767613 2.482090 1.498605 0.000000 8.226320 3.986781 4.516769 2.392311 4.675956 1.514268 2.512264 3.840355 4.226570 0.000000 4.623579 6.613943 7.989080 1.373984 1.353929 2.373979 2.803777 2.529451 1.394311 3.657567 0.000000 2.859790 8.535660 10.082866 3.671634 2.788777 4.153291 3.782550 2.514115 1.397062 5.618438 2.387847 0.000000 8.727203 2.680912 4.026242 2.988760 5.135414 2.519724 3.060927 4.492198 4.835693 1.394532 4.224854 6.190947 0.000000 9.209576 4.517885 3.986760 3.446790 5.634655 2.519272 3.592510 4.817070 5.266374 1.394534 4.693758 6.631876 2.415994 0.000000 1.882959 9.118908 10.721161 4.112442 2.413949 4.953722 4.879899 3.790124 2.414811 6.352305 2.741101 1.389583 6.870698 7.351840 0.000000 10.090409 1.728899 2.738981 4.278192 6.385327 3.802844 4.361887 5.837383 6.227637 2.415272 5.566066 7.583897 1.394665 2.789735 8.232344 0.000000 10.510515 4.026694 2.680538 4.609937 6.793426 3.802627 4.750159 6.091032 6.567776 2.415353 5.929950 7.948033 2.789794 1.394745 8.638082 2.416225 0.000000 2.854562 8.527497 10.070611 3.525495 1.350974 4.667140 4.968304 4.234339 2.735821 5.906907 2.307128 2.374015 6.371187 6.874313 1.382858 7.659461 8.082895 0.000000 10.907390 2.738938 1.728616 4.945948 7.117696 4.303189 5.062045 6.522018 6.975694 2.788921 6.295946 8.362921 2.415850 2.415887 9.026487 1.394965 1.395009 8.428424 0.000000 6.840837 6.083893 6.460531 2.055341 3.830065 1.099237 2.162831 2.685200 2.980297 2.140184 2.714143 4.250499 3.412488 2.572455 5.051631 4.555308 3.965285 4.829312 4.773934 0.000000 7.498430 5.599527 6.559619 3.403238 5.202300 2.186150 1.096319 2.159429 3.423611 2.744718 3.853889 4.639805 3.321249 3.545470 5.832023 4.423630 4.594459 6.008794 4.960720 2.557093 0.000000 6.751207 4.938461 6.691337 2.695321 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-0.03136 0.13479 -0.02210 0.01661 0.00842 -0.02850 -0.05643 -0.04406 0.00308 -0.00497 0.00962 -0.00723 -0.00158 -0.00834 0.01222 0.00080 -0.00959 0.03157 -0.16068 -0.01815 0.00862 0.01943 0.00981 0.00734 -0.08675 -0.01273 0.20781 -0.00058 -0.01552 0.07350 -0.06572 -0.06458 -0.03894 0.04673 -0.10173 -0.14963 0.14856 -0.11792 -0.08212 0.20611 -0.05848 -0.43697 -0.29740 -0.35493 -0.01838 -0.44596 0.30878 -0.10080 -0.72064 0.25020 0.21650 -0.36544 -0.50560 -0.71298 -0.60188 0.08688 0.57570 -0.08816 0.04891 0.84681 -0.26858 0.04943 -0.82442 -1.26367 -1.13915 -0.05712 -0.34498 -0.09412 -0.24632 -0.70281 0.18173 -0.26113 0.30721 0.79274 0.29463 0.08402 -0.32610 -0.02164 0.43128 0.09343 0.79739 0.75408 0.28275 -0.96197 -0.01241 0.45041 0.14773 0.14626 0.31531 0.27885 -0.22705 -0.06963 0.83892 -0.17015 0.24981 -0.47113 -1.87746 0.58787 -0.70357 -0.94037 -0.98332 0.24719 1.20225 2.79273 0.85761 -0.53570 -0.65544 0.35998 -0.72301 0.33287 0.00269 -0.12973 0.42870 -0.03095 0.06916 0.00402 0.04150 -0.21231 0.39741 0.01971 0.04621 -0.91072 -1.53852 0.38488 0.60310 0.66550 0.66845 0.24393 -0.66615 0.06207 -0.37805 -0.11978 0.19938 1.43518 1.25726 -0.59612 -3.13206 -1.03553 -0.26051 -0.60438 -2.05604 -1.37164 -0.97664 0.61776 -0.20774 0.00302 -0.00217 0.00179 0.00308 0.00663 0.00265 -0.89195 -0.00301 -0.00288 -0.10123 -0.06479 -0.08529 -0.03868 0.03325 -0.01979 0.09457 -0.01354 -0.02785 0.01184 -0.06040 -0.00803 0.04149 0.00062 -0.08361 -0.04936 -0.00587 -0.00145 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21258 0.79935 0.93793 1.37502 1.36381 0.16011 0.53073 0.53631 0.00959 0.02508 0.02108 0.74382 1.22403 0.97460 1.00951 1.09162 0.91926 1.80159 1.79474 1.79229 0.22688 0.22785 0.22791 0.91474 0.82298 0.79338 0.88954 0.78770 0.73047 0.74382 1.22403 0.97453 1.00969 1.09095 0.91892 1.78298 1.80235 1.80329 0.22841 0.22724 0.22700 0.67783 0.91983 0.93369 0.52492 0.93563 0.94136 1.13230 0.85931 0.94626 0.90167 1.01807 1.13140 1.30485 0.17843 0.28632 0.44243 1.15974 0.83030 0.88947 0.74823 0.97397 1.03467 0.92626 -0.04691 0.20139 0.27006 1.17434 0.81392 0.74021 0.62068 0.86940 0.78109 0.94025 0.05626 0.04827 0.16988 1.17421 0.81420 0.72296 0.62355 0.88349 0.92967 0.88251 0.09835 0.25465 0.09965 1.17418 0.81415 0.72217 0.64259 0.88060 0.89997 0.93027 0.10019 0.15220 0.24213 1.17426 0.81404 0.75357 0.32058 0.92599 0.88455 0.82825 -0.16319 0.00332 0.14418 1.17432 0.81387 0.75717 0.36814 0.90365 0.83828 0.87558 -0.16219 0.00099 -0.18774 1.17430 0.81397 0.77372 0.29304 0.80264 0.90928 0.85781 0.01177 0.17392 0.18686 1.17434 0.81393 0.75337 0.55026 0.92981 0.89396 0.81346 0.01906 0.12348 0.19182 1.17431 0.81391 0.75050 0.52731 0.91027 0.84277 0.89192 0.04932 0.16610 0.20686 1.17434 0.81401 0.75276 0.55047 0.92253 0.83903 0.87724 0.12909 0.23975 0.20429 1.17436 0.81399 0.74198 0.65268 0.79872 0.93008 0.87626 -0.11079 0.07038 0.20768 1.17432 0.81387 0.74157 0.65949 0.94015 0.83156 0.83781 -0.00098 0.12484 0.01590 1.17434 0.81402 0.75313 0.50373 0.93362 0.82619 0.87397 0.05835 0.13013 0.12358 1.17436 0.81407 0.76650 0.48343 0.87484 0.91846 0.81975 0.14247 0.18348 0.18474 1.17433 0.81390 0.74489 0.64153 0.80172 0.88856 0.91792 -0.06236 0.15844 0.07273 0.52189 0.24191 0.51451 0.23665 0.51545 0.24275 0.51564 0.24427 0.51545 0.23797 0.51618 0.22231 0.51360 0.21633 0.51891 0.23228 0.51452 0.22349 0.51799 0.21880 -0.7968 -5.0620 -0.9077 5.2041 -146.9682 -130.6154 -129.8407 -0.0091 7.6062 -2.5024 -11.1601 5.1927 5.9674 -0.0091 7.6062 -2.5024 -48.6443 -55.5920 37.6551 -16.5817 -38.8035 30.6017 0.0865 -26.2188 11.4924 -14.9333 -13050.2021 -940.3156 -765.7788 -184.1482 182.3977 -109.8965 54.5393 102.5358 38.8079 -2235.5574 -2223.8097 -271.1977 39.0291 36.5231 -47.7699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.9658999999998 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.755084 0.000000 12.799528 3.291445 0.000000 6.100202 5.223475 6.780821 0.000000 4.215808 6.775007 8.866089 2.301284 0.000000 6.992457 5.320339 6.159446 1.486598 3.657466 0.000000 6.726252 6.107113 6.873307 2.490779 4.166911 1.546849 0.000000 5.502662 7.445406 8.381048 2.969631 3.833849 2.528664 1.543649 0.000000 4.255722 7.432430 8.872445 2.481520 2.456976 2.859820 2.516698 1.521174 0.000000 8.368953 4.098317 4.640986 2.416814 4.710051 1.519620 2.558190 3.902369 4.304866 0.000000 4.704914 6.426471 8.144254 1.400895 1.354442 2.463601 2.836668 2.566527 1.427220 3.710726 0.000000 2.936341 8.643210 10.253941 3.727089 2.821684 4.266010 3.831545 2.570914 1.412154 5.708335 2.415759 0.000000 8.684897 2.774029 4.128342 2.740043 4.773233 2.553069 3.489116 4.811621 4.928242 1.413014 4.063076 6.255137 0.000000 9.529531 4.622455 4.096990 3.722192 6.018981 2.537870 3.295282 4.653374 5.354073 1.416534 4.952820 6.762519 2.442869 0.000000 1.958958 8.913438 10.855825 4.143909 2.418836 5.060575 4.919482 3.852695 2.438248 6.416979 2.746605 1.409972 6.747818 7.597890 0.000000 10.064390 1.810506 2.817691 4.136655 6.108297 3.843422 4.686945 6.106760 6.323223 2.443717 5.466109 7.653170 1.409093 2.812230 8.136979 0.000000 10.803125 4.120417 2.778494 4.847330 7.126694 3.838731 4.548723 5.986168 6.663246 2.454053 6.159268 8.075365 2.826413 1.409336 8.856557 2.440876 0.000000 2.931106 8.039157 10.197156 3.563590 1.359520 4.789720 5.026482 4.323924 2.804447 5.969765 2.333482 2.439415 6.084438 7.249805 1.411863 7.427026 8.410265 0.000000 11.044478 2.811248 1.810308 5.014037 7.165883 4.349706 5.124393 6.608936 7.076840 2.830926 6.374177 8.465193 2.448134 2.440119 9.094354 1.410839 1.410870 8.488549 0.000000 7.111470 6.113122 6.623062 2.104363 3.992520 1.110635 2.180150 2.727722 3.104684 2.163696 2.850597 4.420957 3.368241 2.730152 5.238353 4.548741 4.104434 5.039757 4.847308 0.000000 7.646885 6.432909 6.674046 3.439083 5.242387 2.176597 1.104475 2.194089 3.475352 2.780394 3.900687 4.717496 3.886739 3.022846 5.902828 4.871754 4.219691 6.092359 5.011986 2.540689 0.000000 6.823441 5.649725 6.727389 2.722857 4.245549 2.169565 1.106073 2.195923 2.868892 2.795294 3.053769 4.073033 3.312175 3.687396 5.050692 4.445501 4.735187 5.092641 5.050380 3.085792 1.782525 0.000000 5.838246 8.095787 8.726224 3.507824 4.395895 2.869736 2.182799 1.108947 2.165279 4.251977 3.171082 3.014496 5.363276 4.763736 4.299431 6.621786 6.149904 4.839086 6.959566 2.623859 2.462234 3.099707 0.000000 5.523261 8.071352 9.009682 3.913435 4.545531 3.490976 2.189780 1.105312 2.164014 4.730676 3.388614 2.754633 5.561907 5.418813 4.117091 6.798672 6.684865 4.825712 7.289504 3.781428 2.596826 2.486935 1.774197 0.000000 3.051688 9.496141 10.946129 4.642547 3.916678 4.942109 4.239388 2.792815 2.175816 6.401658 3.420028 1.095086 7.056770 7.335918 2.181404 8.435352 8.672308 3.436915 9.160273 5.033012 4.957705 4.509081 3.078574 2.612149 0.000000 7.986169 2.896072 4.992605 2.363416 4.024274 2.761931 3.640035 4.755690 4.564924 2.173183 3.535467 5.777428 1.092623 3.433305 6.091716 2.175071 3.918767 5.313779 3.438158 3.669610 4.295672 3.309090 5.440894 5.481326 6.659511 0.000000 9.553594 5.718622 4.944086 4.117128 6.341760 2.747060 3.306524 4.471684 5.357082 2.185836 5.182071 6.723933 3.440361 1.096288 7.675263 3.908390 2.165777 7.483141 3.428053 2.573984 2.800349 3.952189 4.343529 5.222031 7.181208 4.344919 0.000000 11.710591 4.978417 2.885854 5.832812 8.122651 4.719084 5.327450 6.720961 7.522857 3.449488 7.113108 8.929951 3.920023 2.182746 9.777138 3.427880 1.093692 9.389049 2.167324 4.830721 4.822407 5.589426 6.765094 7.380133 9.461234 5.012296 2.503726 0.000000 3.060158 8.483101 10.837037 4.396281 2.095020 5.724788 6.065264 5.416760 3.898158 6.802028 3.308882 3.442460 6.772394 8.112140 2.193098 8.053104 9.210031 1.094229 9.185253 5.971349 7.142379 6.078055 5.917384 5.902790 4.358941 5.917957 8.404323 10.210864 0.000000 0.8143787 0.0724307 0.0678225 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10011 NPrTT= 49553 LenC2= 8536 LenP2D= 27332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.33D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1601.59287477807 -1601.64126923538 -0.048394457308 -1601.83956114131 -0.198291905936 -1601.83842871876 0.001132422557 -1601.88022135692 -0.041792638165 -1601.88090829727 -0.000686940348 -1601.88103616992 -0.000127872650 -1601.88109052821 -0.000054358293 -1601.88109144369 -0.000000915481 -1601.88109164475 -0.000000201054 -1601.88109167578 -0.000000031034 -1601.88109168066 -0.000000004878 -1601.88109168066 -0.000000000002 -1601.88109168072 -0.000000000059 -1601.88109168074 -0.000000000013 -1601.88109168 15 1.588410080704e+03 -6.792904920085e+03 2.090078933734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950362. IVT= 175919 IEndB= 175919 NGot= 939524096 MDV= 604499797 LenX= 604499797 LenY= 604447827 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.13483712e-01 -1.99155229e+00 -3.57109789e-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 28 29 35 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027095093 0.001436770 -0.001747404 0.016397381 0.023749010 -0.026490956 0.038561461 0.008855314 -0.000483988 0.004335979 0.021574950 0.005394835 0.004201114 -0.000721342 0.000665138 0.024699816 -0.017007048 -0.007318895 -0.005061144 -0.003378395 -0.003957046 0.001368072 -0.004003241 -0.002652458 -0.008301148 -0.014393944 -0.006644947 -0.018637910 -0.002161506 0.004362693 -0.005002447 0.018750888 0.006540763 -0.003121636 -0.009731260 -0.006717477 -0.003873717 0.001921605 -0.003418153 0.001457389 -0.004649463 0.005527243 0.006913133 -0.007680726 -0.003399919 -0.013342475 -0.010236725 0.009738202 -0.001001836 -0.007092881 0.007693229 0.005371019 0.025277448 0.014884358 -0.014304853 -0.006986081 0.004963313 -0.001206753 -0.006337675 0.004473644 0.005316319 -0.002462319 0.001272530 0.004862583 0.005055916 -0.002077833 -0.001263796 -0.007613658 0.001804712 -0.004280767 -0.003183383 -0.004048498 -0.001979895 -0.004089358 -0.003219097 -0.001669006 0.003229344 -0.002959954 -0.003371596 -0.002856512 0.004072891 0.005570934 0.000034064 0.001788307 -0.005541128 0.004700207 0.001954765 0.038561461 0.010148129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1601.89911531121 -1601.89961815490 -0.000502843699 -1601.89961784932 0.000000305587 -1601.89962064880 -0.000002799483 -1601.89962151860 -0.000000869799 -1601.89962159322 -0.000000074617 -1601.89962159711 -0.000000003897 -1601.89962159794 -0.000000000825 -1601.89962159796 -0.000000000025 -1601.89962159792 0.000000000046 -1601.89962160 10 1.587169676765e+03 -6.743692721807e+03 2.066274172818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950362. IVT= 175919 IEndB= 175919 NGot= 939524096 MDV= 604499797 LenX= 604499797 LenY= 604447827 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716275 -100.713721 -18.811084 -14.018359 -10.010709 -9.991650 -9.986843 -9.986395 -9.974631 -9.959756 -9.949895 -9.946101 -9.944921 -9.939616 -9.936173 -9.935782 -9.932961 -9.931820 -9.195195 -9.192652 -7.021305 -7.018783 -7.007170 -7.006544 -7.004654 -7.003945 -0.997173 -0.887147 -0.840987 -0.792079 -0.785711 -0.782260 -0.769405 -0.738199 -0.711089 -0.692981 -0.681429 -0.634214 -0.610068 -0.592438 -0.579585 -0.554295 -0.534868 -0.501900 -0.490153 -0.470627 -0.459294 -0.443037 -0.431592 -0.427165 -0.413824 -0.412267 -0.403138 -0.398567 -0.388077 -0.382982 -0.381270 -0.372688 -0.354169 -0.345607 -0.341698 -0.332663 -0.322000 -0.305554 -0.304007 -0.297090 -0.287663 -0.274395 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0.951019 0.960902 0.971150 0.982327 1.000824 1.019297 1.037375 1.042543 1.094881 1.116982 1.143706 1.146974 1.173447 1.192747 1.211680 1.263466 1.290227 1.314497 1.355047 1.415024 1.435528 1.478755 1.816109 5.847103 5.850272 5.883773 5.889943 5.912410 5.948572 7.558365 8.746955 8.899136 22.260445 22.324630 22.466880 22.492908 22.538828 22.560825 22.570788 22.604332 22.607620 22.640958 22.655203 22.676615 22.722760 22.760267 31.522581 41.557303 217.642709 217.812261 137.016870 137.016851 29.115269 22.045359 15.955593 15.958593 15.955953 15.955528 15.956351 15.955117 15.954925 15.953781 15.954077 15.954657 15.956617 15.954594 15.953417 15.956629 21.398245 21.398241 20.478757 20.478713 20.497769 20.498133 20.497718 20.498200 2.445315 1.894873 1.910720 1.564511 2.612516 1.855772 1.261625 1.815036 1.442691 1.900766 1.979475 1.764161 1.629587 1.567005 1.517746 1.772851 1.498683 1.453193 1.324729 1.436482 1.336618 1.304004 1.700160 1.299262 1.236003 1.602762 1.524700 1.388392 1.346232 1.300449 1.292389 1.364173 1.637800 1.492815 1.309307 1.458692 1.336364 1.969195 1.982516 1.676367 2.279148 1.521277 2.378419 0.938191 1.101957 1.541510 1.810503 1.857241 1.634699 1.591698 1.610342 1.500330 1.527459 1.623810 2.645016 2.926860 2.000401 0.461347 0.705727 0.566638 1.307946 1.657847 1.270312 1.226387 1.248804 1.241159 1.616299 1.539671 1.286224 1.275657 1.435088 1.318038 1.385585 1.464252 1.604000 1.508240 1.491679 1.402316 1.226161 1.481853 1.423156 1.418084 1.682292 1.576079 1.537344 1.339743 1.553515 1.318117 1.544872 1.484796 1.388327 1.309568 1.772484 1.624034 1.445455 1.784927 1.691139 1.961228 1.999259 2.039100 2.081462 1.936437 1.878524 1.849313 2.311110 1.806744 2.359453 1.943703 1.912896 1.696102 1.967154 1.966233 1.941557 1.429739 1.859411 1.603496 1.640327 1.663277 1.789618 2.171143 2.632560 2.581877 2.172058 2.385724 2.261045 2.680671 2.819974 3.109784 2.684407 2.325449 2.460585 2.374621 2.396071 2.412934 2.728664 2.437324 2.133840 3.055265 2.440716 2.639326 2.349565 2.438378 2.734367 2.785971 2.584261 2.933202 2.954952 2.827636 2.842229 2.706408 3.043714 2.952578 2.890263 2.928332 3.052056 2.889458 2.924536 3.135491 2.998902 2.715642 3.172927 2.783756 3.024633 2.972294 2.890454 3.377529 3.101855 3.078976 2.802446 2.906579 2.982272 3.165110 3.583033 5.443038 16.525186 16.519317 16.515230 16.577342 16.579136 16.512271 3.391354 34.826164 34.909779 57.405379 57.405813 57.408582 57.413718 57.409447 57.409583 57.401149 57.399497 57.394911 57.387228 57.379885 57.397693 57.387065 57.383904 80.068930 105.841303 561.860806 562.045665 1.587169676765D+03 PT2892.600S Mon Jul 3 03:54:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H 0.028408 0.027100 0.033506 -0.201040 0.012833 -0.214299 -0.483234 -0.558463 0.314455 0.617930 0.002676 -0.263494 -0.333268 -0.503499 -0.155331 -0.138534 -0.191072 -0.362092 -0.151663 0.236199 0.248837 0.241795 0.240089 0.246583 0.261505 0.270066 0.248813 0.261980 0.263215 0.00000 -9.99165 -9.98684 -9.98640 -9.97463 -9.95976 -9.94989 -9.94610 -9.94492 -9.93962 -9.93617 -9.93578 -9.93296 -9.93182 -9.19519 -9.19265 -7.02130 -7.01878 -7.00717 -7.00654 -7.00465 -7.00394 -0.99717 -0.88715 -0.84099 -0.79208 -0.78571 -0.78226 -0.76940 -0.73820 -0.71109 -0.69298 -0.68143 -0.63421 -0.61007 -0.59244 -0.57958 -0.55430 -0.53487 -0.50190 -0.49015 -0.47063 -0.45929 -0.44304 -0.43159 -0.42716 -0.41382 -0.41227 -0.40314 -0.39857 -0.38808 -0.38298 -0.38127 -0.37269 -0.35417 -0.34561 -0.34170 -0.33266 -0.32200 -0.30555 -0.30401 -0.29709 -0.28766 -0.27439 -0.26827 -0.26732 -0.26316 -0.24319 -0.22958 -0.22682 -0.21558 -0.08030 -0.06585 -0.06506 -0.05771 -0.05716 -0.04879 0.00906 0.03541 0.03762 0.04165 0.05004 0.06267 0.06779 0.07393 0.08075 0.09165 0.10038 0.10803 0.12048 0.12816 0.14156 0.14636 0.15008 0.15918 0.16582 0.16942 0.17606 0.18936 0.19510 0.19989 0.21759 0.22361 0.22822 0.23477 0.24784 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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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21470 0.78923 0.93403 1.37243 1.35202 0.18413 0.53916 0.54558 0.00903 0.02667 0.02054 0.74384 1.22400 0.97486 1.00982 1.09325 0.92249 1.80234 1.78541 1.79955 0.22708 0.22871 0.22790 0.92119 0.70242 0.87896 0.92506 0.63020 0.91278 0.74384 1.22401 0.97480 1.00997 1.09252 0.92115 1.78177 1.80297 1.80259 0.22893 0.22714 0.22763 0.65679 0.92799 0.91801 0.55585 0.94280 0.96631 1.13236 0.85927 0.94679 0.92005 1.01205 1.11390 1.29650 0.21188 0.30881 0.45363 1.15972 0.83033 0.88709 0.74622 0.97748 1.07201 0.88547 -0.01877 0.17077 0.28737 1.17444 0.81394 0.74061 0.63529 0.85276 0.75613 0.94220 0.04095 0.04179 0.14810 1.17427 0.81421 0.72375 0.63575 0.87221 0.91111 0.88753 0.09748 0.21313 0.13122 1.17423 0.81418 0.72111 0.66623 0.86795 0.88478 0.93204 0.10532 0.14210 0.23457 1.17434 0.81408 0.75327 0.35957 0.91109 0.88602 0.80547 -0.16552 -0.06839 0.19862 1.17437 0.81391 0.75555 0.41618 0.89702 0.89963 0.79747 -0.16586 -0.19680 0.13953 1.17437 0.81402 0.77111 0.33704 0.78966 0.91653 0.82995 0.01969 0.16038 0.18555 1.17438 0.81398 0.75334 0.56702 0.91845 0.91947 0.77957 0.02822 0.10995 0.21097 1.17435 0.81395 0.75049 0.56469 0.91581 0.91900 0.78815 0.04237 0.17240 0.21320 1.17436 0.81406 0.74960 0.55407 0.91157 0.91084 0.79976 0.07337 0.20262 0.23737 1.17450 0.81400 0.74547 0.66186 0.76388 0.93491 0.84132 -0.04062 -0.00507 0.25106 1.17445 0.81390 0.74053 0.67923 0.93479 0.78288 0.82932 -0.05857 -0.03195 0.20022 1.17438 0.81407 0.75362 0.51944 0.93527 0.88837 0.79193 0.07253 0.05652 0.19948 1.17441 0.81412 0.76722 0.50415 0.85985 0.94912 0.77807 0.12532 0.17278 0.19208 1.17445 0.81394 0.74163 0.68060 0.76833 0.92135 0.85722 -0.06342 0.01874 0.20255 0.51390 0.25075 0.51192 0.25350 0.50958 0.24254 0.50978 0.25858 0.51094 0.24386 0.51151 0.22674 0.50492 0.18897 0.51456 0.24539 0.51081 0.22981 0.51268 0.22508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H 0.012491 -0.009859 -0.005067 -0.255254 0.002312 -0.146202 -0.460653 -0.542499 0.331456 0.469012 0.001691 -0.275342 -0.354419 -0.427630 -0.141301 -0.064801 -0.205602 -0.337129 -0.115391 0.235357 0.234580 0.247878 0.231645 0.245200 0.261752 0.306104 0.240054 0.259375 0.262240 0.00000 -4.57365884e-01 -2.38330590e+00 -1.10810511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1625 -6.0578 -0.2817 6.1747 -150.6441 -127.5677 -134.0425 -3.0087 4.3936 -1.9431 -13.2260 9.8504 3.3755 -3.0087 4.3936 -1.9431 -38.5295 -114.0072 45.3763 -15.9299 -74.9172 27.8564 -4.0074 -38.4652 16.4727 -12.1695 -13398.2455 -1489.0505 -389.6928 -316.8586 -114.3031 -206.2433 66.4028 -192.8170 82.4855 -2319.5631 -2253.6597 -312.9210 35.4646 -37.9139 -52.6703 0 -1601.8996216 8.232E-9 3.579E-5 -9.8331925,7.3235546,2.5096379,-2.2368916,3.2665183,-1.4446397 C01 [X(C14H10Br1Cl2N1O1)] -0.4573659 -2.3833059 -0.1108105 @ -0.000000147 0.000001548 0.000005873 0.000007261 0.000042089 -0.000008546 0.000031792 -0.000001418 -0.000000153 0.000023659 0.000121022 -0.000086291 0.000013089 -0.000025017 0.000011067 0.000044982 -0.000154739 -0.000040731 0.000016031 0.000036408 0.000030413 -0.000035634 0.000024595 -0.000003430 0.000016467 -0.000014326 -0.000003900 -0.000001476 0.000073494 0.000115421 -0.000053282 0.000000127 0.000041459 -0.000007261 -0.000008576 0.000014009 0.000000442 0.000027355 -0.000042323 -0.000032964 0.000003316 -0.000046407 0.000034614 0.000011040 0.000010807 0.000000340 -0.000102599 0.000037555 0.000034157 -0.000007745 -0.000016087 -0.000044292 -0.000011952 0.000014978 -0.000053044 0.000021054 -0.000012487 0.000002881 -0.000013552 -0.000008311 0.000004776 -0.000000227 -0.000017419 0.000001740 0.000007826 0.000009505 -0.000011694 -0.000010509 -0.000009234 0.000006208 0.000004465 -0.000012241 0.000000766 0.000006540 -0.000004758 -0.000003974 -0.000012343 0.000021593 0.000003158 -0.000011082 -0.000000286 -0.000007476 -0.000005493 -0.000007858 0.000008882 -0.000001300 0.000007783 348.9658999999998 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000128207 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10BrCl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.9658999999998 0 1 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28661.inp" -scrdir="/scratch/" chk=000128207-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128207 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 79 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000163 0.000047 0.045095 0.015734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.829166e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.3492853052 227 515 227 75 75 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.9658999999998 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.755083 0.000000 12.799529 3.291445 0.000000 6.100202 5.223474 6.780821 0.000000 4.215808 6.775007 8.866090 2.301284 0.000000 6.992457 5.320339 6.159447 1.486598 3.657466 0.000000 6.726252 6.107112 6.873307 2.490779 4.166910 1.546849 0.000000 5.502662 7.445406 8.381048 2.969631 3.833848 2.528664 1.543648 0.000000 4.255722 7.432429 8.872445 2.481520 2.456975 2.859820 2.516698 1.521174 0.000000 8.368952 4.098317 4.640986 2.416813 4.710050 1.519620 2.558190 3.902368 4.304866 0.000000 4.704914 6.426471 8.144255 1.400895 1.354442 2.463601 2.836668 2.566526 1.427219 3.710725 0.000000 2.936342 8.643210 10.253941 3.727090 2.821683 4.266010 3.831544 2.570914 1.412154 5.708335 2.415759 0.000000 8.684898 2.774028 4.128342 2.740043 4.773233 2.553070 3.489117 4.811621 4.928243 1.413015 4.063076 6.255138 0.000000 9.529532 4.622455 4.096990 3.722191 6.018981 2.537871 3.295283 4.653374 5.354074 1.416534 4.952820 6.762519 2.442869 0.000000 1.958958 8.913438 10.855825 4.143909 2.418835 5.060575 4.919482 3.852695 2.438248 6.416978 2.746605 1.409972 6.747818 7.597890 0.000000 10.064390 1.810505 2.817692 4.136654 6.108297 3.843422 4.686946 6.106760 6.323222 2.443717 5.466109 7.653170 1.409092 2.812230 8.136978 0.000000 10.803125 4.120416 2.778494 4.847328 7.126694 3.838730 4.548723 5.986168 6.663246 2.454053 6.159267 8.075364 2.826412 1.409336 8.856556 2.440876 0.000000 2.931105 8.039157 10.197157 3.563590 1.359520 4.789720 5.026482 4.323924 2.804447 5.969764 2.333482 2.439415 6.084438 7.249805 1.411863 7.427026 8.410264 0.000000 11.044477 2.811249 1.810308 5.014036 7.165883 4.349706 5.124392 6.608936 7.076840 2.830926 6.374176 8.465193 2.448134 2.440118 9.094354 1.410839 1.410870 8.488548 0.000000 7.111471 6.113122 6.623062 2.104363 3.992519 1.110635 2.180150 2.727722 3.104684 2.163696 2.850597 4.420957 3.368241 2.730152 5.238353 4.548741 4.104433 5.039757 4.847308 0.000000 7.646885 6.432909 6.674046 3.439082 5.242386 2.176597 1.104475 2.194089 3.475353 2.780393 3.900686 4.717496 3.886740 3.022846 5.902828 4.871754 4.219690 6.092359 5.011985 2.540689 0.000000 6.823441 5.649725 6.727389 2.722857 4.245549 2.169564 1.106073 2.195923 2.868893 2.795294 3.053769 4.073033 3.312176 3.687396 5.050692 4.445501 4.735186 5.092641 5.050379 3.085792 1.782525 0.000000 5.838246 8.095787 8.726225 3.507824 4.395895 2.869736 2.182799 1.108947 2.165279 4.251977 3.171081 3.014495 5.363277 4.763737 4.299430 6.621786 6.149905 4.839085 6.959566 2.623859 2.462234 3.099707 0.000000 5.523261 8.071351 9.009682 3.913434 4.545530 3.490975 2.189780 1.105311 2.164014 4.730676 3.388613 2.754633 5.561908 5.418813 4.117090 6.798671 6.684865 4.825712 7.289504 3.781428 2.596826 2.486935 1.774196 0.000000 3.051688 9.496141 10.946130 4.642547 3.916678 4.942109 4.239388 2.792815 2.175817 6.401658 3.420028 1.095086 7.056771 7.335919 2.181404 8.435352 8.672308 3.436915 9.160273 5.033013 4.957706 4.509081 3.078574 2.612150 0.000000 7.986169 2.896071 4.992605 2.363416 4.024274 2.761931 3.640035 4.755690 4.564924 2.173183 3.535468 5.777428 1.092623 3.433305 6.091716 2.175071 3.918767 5.313779 3.438158 3.669610 4.295672 3.309090 5.440894 5.481326 6.659512 0.000000 9.553594 5.718621 4.944086 4.117128 6.341760 2.747060 3.306523 4.471684 5.357082 2.185835 5.182071 6.723933 3.440361 1.096287 7.675263 3.908389 2.165777 7.483141 3.428052 2.573984 2.800348 3.952188 4.343529 5.222030 7.181208 4.344919 0.000000 11.710591 4.978417 2.885854 5.832812 8.122652 4.719085 5.327451 6.720962 7.522857 3.449489 7.113108 8.929951 3.920023 2.182746 9.777138 3.427881 1.093693 9.389049 2.167323 4.830721 4.822407 5.589426 6.765095 7.380133 9.461235 5.012297 2.503726 0.000000 3.060158 8.483100 10.837037 4.396281 2.095020 5.724788 6.065264 5.416760 3.898158 6.802028 3.308882 3.442461 6.772394 8.112140 2.193098 8.053103 9.210030 1.094230 9.185252 5.971349 7.142379 6.078055 5.917384 5.902790 4.358941 5.917958 8.404323 10.210864 0.000000 C14H10BrCl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.9658999999998 AuxInfo=1/0/N:14,8,17,7,12,13,18,10,9,15,19,16,6,11,1,3,2,5,4/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.2/rA:29BrClClON2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s6;s4s5s9;s9;s10;s10;s1s12;s2s13;s14;s5s15;s3s16s17;s6;s7;s7;s8;s8;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8143788 0.0724307 0.0678225 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= 10011 NPrTT= 49553 LenC2= 8536 LenP2D= 27332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 6.33D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1601.64714014136 -1601.68133235545 -0.034192214081 -1601.86101941325 -0.179687057807 -1601.85704571104 0.003973702215 -1601.89211003030 -0.035064319261 -1601.89942163564 -0.007311605341 -1601.89957214926 -0.000150513622 -1601.89964828893 -0.000076139663 -1601.89965034112 -0.000002052195 -1601.89965074513 -0.000000404013 -1601.89965078535 -0.000000040214 -1601.89965079533 -0.000000009987 -1601.89965079564 -0.000000000303 -1601.89965079572 -0.000000000083 -1601.89965079573 -0.000000000011 -1601.89965080 15 1.587169638431e+03 -6.743692802218e+03 2.066274227686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950730. IVT= 176287 IEndB= 176287 NGot= 939524096 MDV= 604499429 LenX= 604499429 LenY= 604447459 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523575 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340783452. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 5.49D+02 8.92D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 1.35D+02 1.52D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 9.79D-01 2.08D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 1.82D-03 6.07D-03. 77 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 3.40D-07 7.89D-05. 17 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 4.08D-11 7.16D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 4.23D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.230 5.977 181.846 -3.847 1.005 94.117 513.940 1.173 375.115 -13.588 3.292 159.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2178.700S Mon Jul 3 04:03:39 2017 -100.71627 -100.71372 -18.81107 -14.01836 -10.01071 -9.99165 -9.98684 -9.98640 -9.97463 -9.95976 -9.94990 -9.94611 -9.94492 -9.93961 -9.93618 -9.93578 -9.93296 -9.93183 -9.19519 -9.19265 -7.02130 -7.01878 -7.00716 -7.00654 -7.00465 -7.00395 -0.99717 -0.88714 -0.84099 -0.79208 -0.78571 -0.78226 -0.76941 -0.73820 -0.71109 -0.69298 -0.68143 -0.63421 -0.61007 -0.59244 -0.57959 -0.55430 -0.53487 -0.50190 -0.49015 -0.47063 -0.45930 -0.44304 -0.43159 -0.42717 -0.41383 -0.41227 -0.40314 -0.39857 -0.38808 -0.38299 -0.38127 -0.37269 -0.35417 -0.34561 -0.34170 -0.33266 -0.32200 -0.30555 -0.30400 -0.29709 -0.28766 -0.27439 -0.26827 -0.26733 -0.26316 -0.24319 -0.22958 -0.22682 -0.21558 -0.08030 -0.06585 -0.06506 -0.05772 -0.05716 -0.04878 0.00906 0.03540 0.03762 0.04159 0.04998 0.06265 0.06778 0.07392 0.08076 0.09165 0.10039 0.10803 0.12047 0.12816 0.14155 0.14636 0.15008 0.15918 0.16581 0.16942 0.17606 0.18935 0.19510 0.19989 0.21758 0.22360 0.22822 0.23477 0.24785 0.25731 0.26099 0.27344 0.27964 0.28642 0.29520 0.30294 0.30584 0.31330 0.32446 0.32642 0.33043 0.33790 0.34533 0.35028 0.35715 0.36539 0.37043 0.37622 0.37735 0.38290 0.38614 0.39412 0.39508 0.40112 0.40691 0.41824 0.42706 0.42870 0.44207 0.45389 0.46166 0.46837 0.47376 0.48620 0.49769 0.50690 0.52316 0.52816 0.54190 0.56512 0.57277 0.58248 0.59780 0.60386 0.61765 0.63642 0.64007 0.65311 0.66799 0.67070 0.68849 0.70852 0.71057 0.71764 0.73677 0.74652 0.77435 0.81790 0.82440 0.85379 0.85842 0.88954 0.90570 0.91868 0.92651 0.93774 0.95102 0.96092 0.97116 0.98234 1.00081 1.01930 1.03736 1.04254 1.09487 1.11694 1.14369 1.14697 1.17344 1.19274 1.21167 1.26347 1.29024 1.31450 1.35506 1.41503 1.43554 1.47877 1.81611 5.84709 5.85028 5.88378 5.88994 5.91241 5.94856 7.55836 8.74695 8.89913 22.26044 22.32463 22.46688 22.49291 22.53883 22.56082 22.57079 22.60433 22.60762 22.64096 22.65520 22.67661 22.72275 22.76027 31.52258 41.55731 217.64271 217.81226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H 0.012448 -0.009846 -0.005051 -0.255249 0.002364 -0.145857 -0.461044 -0.542370 0.331489 0.469140 0.001544 -0.275391 -0.354552 -0.427664 -0.141241 -0.064817 -0.205583 -0.337184 -0.115453 0.235267 0.234630 0.247953 0.231631 0.245221 0.261779 0.306113 0.240074 0.259382 0.262270 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 Br Cl Cl O N C C C C C C C C C C C C C C 0.012448 -0.009846 -0.005051 -0.255249 0.002364 0.089410 0.021539 -0.065518 0.331489 0.469140 0.001544 -0.013612 -0.048439 -0.187591 -0.141241 -0.064817 0.053799 -0.074915 -0.115453 0.00000 -5.00929213e-01 2.33735904e+00 4.32462674e-01 3.23229852e+02 5.97714023e+00 1.81845737e+02 -3.84671291e+00 1.00534174e+00 9.41166306e+01 -5.1773 -0.0016 -0.0014 0.0023 0.9610 4.0718 14.6639 21.2256 43.0196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3641 20.9716 43.0162 75.7082 119.7947 139.6829 141.2644 163.2333 178.8093 187.6156 211.3910 233.4022 289.6897 322.8857 337.7861 372.5628 411.3667 422.5664 432.4167 444.3268 456.7849 471.9825 519.0707 540.6010 581.2686 604.6901 612.8310 659.1793 692.2312 713.2674 735.9427 746.0689 814.6927 832.6599 853.1176 878.2730 899.6847 913.5674 917.1524 931.0411 952.0453 984.5542 1005.1566 1044.7226 1063.2192 1094.1828 1117.4261 1137.2651 1143.8518 1168.6295 1198.4810 1212.7614 1229.7950 1249.2474 1258.3817 1286.9555 1315.2714 1319.3916 1332.5475 1345.7924 1375.0722 1383.3663 1387.6609 1416.5728 1455.1938 1458.9089 1463.0273 1530.8356 1572.3428 1578.7999 1600.7638 2964.6585 2975.3846 3009.2218 3044.0189 3075.4509 3131.9585 3150.3534 3157.8478 3171.0043 3183.7548 6.4105 13.3527 10.7608 8.5206 7.6226 3.7909 10.3019 5.5928 11.0314 22.2379 4.3007 3.2666 11.4544 5.0982 6.9384 6.7109 3.6028 7.1287 3.7563 3.4136 6.2551 5.2432 5.2201 3.6132 5.1880 3.1495 8.9490 7.1829 4.5268 4.0336 5.5710 6.6935 1.4865 2.3432 4.7238 2.7675 1.4869 1.4220 1.5038 2.7629 1.3573 3.0402 5.0336 2.7032 2.6177 2.1565 1.9962 4.3744 1.5334 1.3447 1.4075 1.7747 2.8623 1.3513 1.4786 1.3925 2.7037 1.4812 2.1761 1.8198 5.5505 2.8916 3.8878 2.1758 1.1226 1.3769 1.8393 6.6380 8.0217 7.2897 6.6499 1.0835 1.0655 1.0622 1.0951 1.1031 1.0899 1.0931 1.0934 1.0954 1.0923 0.0008 0.0035 0.0117 0.0288 0.0645 0.0436 0.1211 0.0878 0.2078 0.4612 0.1132 0.1048 0.5664 0.3132 0.4664 0.5488 0.3592 0.7500 0.4138 0.3971 0.7690 0.6882 0.8287 0.6222 1.0328 0.6785 1.9802 1.8389 1.2780 1.2091 1.7777 2.1951 0.5813 0.9572 2.0256 1.2578 0.7091 0.6992 0.7453 1.4111 0.7249 1.7363 2.9964 1.7383 1.7434 1.5212 1.4686 3.3334 1.1821 1.0820 1.1911 1.5379 2.5505 1.2425 1.3795 1.3588 2.7558 1.5192 2.2767 1.9420 6.1835 3.2603 4.4109 2.5724 1.4006 1.7266 2.3196 9.1653 11.6845 10.7057 10.0397 5.6111 5.5575 5.6672 5.9788 6.1473 6.2989 6.3920 6.4239 6.4893 6.5236 1.0071 0.6335 0.3685 0.0184 0.6660 2.8952 0.9129 0.3237 0.1384 0.4211 0.2175 0.3723 4.4321 1.5892 0.4690 3.1215 0.9482 1.6736 1.0305 9.7340 10.7641 2.7702 1.2736 4.5107 14.4039 1.5821 33.4555 12.1975 6.3242 10.8447 22.5955 11.1787 41.3392 17.7469 28.6727 4.0597 27.6955 7.7841 7.6539 47.4351 0.3928 46.8409 36.0815 40.4911 51.5839 2.3521 29.3160 89.9842 28.5356 6.5531 32.2864 9.8419 365.8216 0.2872 57.3570 5.3461 3.5398 17.1096 14.8229 25.8512 14.3887 53.7281 10.5417 268.8135 11.7450 34.6600 62.7404 45.1238 14.0043 2.7754 3.3383 19.8135 27.4364 18.9888 19.5554 23.7951 8.9950 2.8771 8.4759 2.5053 3.8136 35 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.05 0.02 0.06 0.19 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