Gaussian 09 GINC-KIMIK2019 CBGUSER 000180806 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 494.5974159999997 0 1 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5099.inp" -scrdir="/scratch/" chk=000180806.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 000180806 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 79 35 32 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 23 24 25 26 26 27 27 28 15 25 14 19 19 19 23 24 25 21 22 13 21 32 21 22 33 15 16 17 18 17 18 29 30 31 25 22 23 24 26 27 34 28 35 28 36 37 1.8974 1.78 1.7486 1.8153 1.3436 1.3464 1.329 1.3279 1.359 1.2054 1.1993 1.4168 1.4298 1.0296 1.4371 1.4336 1.0251 1.4167 1.4088 1.3984 1.4007 1.3912 1.3929 1.0988 1.0948 1.0952 1.5359 1.4967 1.4033 1.4034 1.3966 1.3975 1.1195 1.3994 1.091 1.3986 1.0912 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 14 13 13 21 21 21 22 11 11 15 3 3 17 1 1 13 13 13 18 14 14 15 14 14 16 3 3 3 4 4 5 22 22 23 9 9 11 10 10 12 6 6 20 7 7 20 2 2 2 8 8 19 23 23 28 24 24 28 26 26 27 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 19 21 32 32 22 33 33 15 16 16 17 18 18 13 17 17 18 29 29 15 30 30 16 31 31 4 5 25 5 25 25 23 24 24 11 12 12 12 20 20 20 26 26 20 27 27 8 19 34 19 34 34 28 35 35 28 36 36 27 37 37 104.0196 123.7263 117.7454 118.4397 123.6519 118.6679 117.636 117.1023 123.8745 119.0217 119.2439 119.358 121.3127 117.7618 120.8645 121.3728 119.823 120.3149 119.8619 118.4323 120.9995 120.5682 120.0357 120.4817 119.4826 111.0656 111.4017 109.0464 102.7726 112.5662 109.8986 121.9711 121.7851 116.1153 124.2994 123.9822 111.7022 123.4389 125.4787 111.063 118.2654 118.6753 123.0543 118.3742 118.6689 122.9542 109.633 107.4939 109.3352 108.6761 107.83 113.8289 118.4731 120.9158 120.6088 118.544 120.8279 120.6262 120.857 119.5576 119.5854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 19 19 14 14 14 21 21 32 32 13 13 32 32 22 22 33 33 21 21 33 33 11 11 16 16 11 11 15 15 3 3 18 18 3 3 17 17 1 1 13 13 13 13 29 29 3 3 3 4 4 4 5 5 5 23 23 24 24 22 22 24 24 22 22 23 23 6 6 20 20 7 7 20 20 23 23 35 35 24 24 36 36 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 14 14 19 19 19 13 13 13 13 21 21 21 21 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 17 18 4 5 25 15 16 15 16 9 12 9 12 9 11 9 11 10 20 10 20 1 17 1 17 18 29 18 29 15 30 15 30 16 31 16 31 14 30 14 30 14 31 14 31 2 8 34 2 8 34 2 8 34 10 12 10 12 6 26 6 26 7 27 7 27 28 35 28 35 28 36 28 36 27 37 27 37 26 37 26 37 91.0817 -92.2356 57.3114 -56.6064 -178.0758 -178.068 1.4771 5.4145 -175.0403 -5.6682 172.9177 170.8266 -10.5875 -23.1721 158.2367 154.3504 -24.2408 -9.9592 171.5653 172.4945 -5.981 -0.0386 179.6207 -179.6067 0.0526 -179.4902 0.6414 0.0467 -179.8216 176.1855 -3.8763 -0.4302 179.508 -176.0764 3.8581 0.5355 -179.53 179.7844 -0.154 0.1356 -179.8028 -0.3347 179.7301 179.5342 -0.401 -171.0928 -52.5115 67.6619 -47.3649 71.2164 -168.6102 66.5285 -174.8902 -54.7168 -85.9252 92.5126 89.7919 -91.7703 -4.7592 176.0649 179.2949 0.119 4.5473 -176.0611 -179.4987 -0.1071 -179.4947 1.0493 -0.3221 -179.778 179.6891 -0.8076 0.2992 179.8025 0.5135 -179.5363 179.9711 -0.0786 -0.5028 179.547 179.9929 0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 18721 NPrTT= 95428 LenC2= 12841 LenP2D= 39197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 5.12D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00288 0.00381 0.00409 0.00860 0.01065 0.01267 0.01302 0.01358 0.01539 0.01677 0.01854 0.01924 0.01971 0.02023 0.02039 0.02101 0.02102 0.02104 0.02109 0.02113 0.02116 0.02117 0.02127 0.02138 0.02166 0.02409 0.02427 0.03948 0.05174 0.05968 0.07246 0.07520 0.08741 0.14642 0.15674 0.15935 0.15980 0.15999 0.16002 0.16008 0.16026 0.16184 0.16875 0.18266 0.18410 0.19806 0.21175 0.22109 0.22152 0.22423 0.23259 0.23422 0.23627 0.23983 0.24285 0.24423 0.24620 0.24741 0.24933 0.25005 0.25072 0.25182 0.25618 0.25895 0.26747 0.27073 0.28173 0.28714 0.30237 0.31510 0.32096 0.33752 0.34225 0.34263 0.34438 0.34664 0.34697 0.37434 0.38229 0.39351 0.39819 0.41143 0.41757 0.42582 0.42824 0.43207 0.43611 0.44200 0.44882 0.45360 0.45770 0.45953 0.46070 0.46258 0.47699 0.50831 0.50904 0.52088 0.54751 0.56162 0.58279 0.61777 0.99084 1.02483 RFO step: Lambda=-2.84946515D-08. 1 2 0.00105872 0.00000092 0.00000065 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A54 A55 A56 A57 A58 A59 A60 A61 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 D80 D81 D82 3.72888 3.50272 3.48433 3.56978 2.68519 2.71075 2.68888 2.63366 2.69984 2.36479 2.36414 2.66462 2.66267 1.93927 2.70021 2.67190 1.93518 2.69682 2.69186 2.67030 2.66717 2.65208 2.65859 2.06231 2.06396 2.06632 2.91498 2.87197 2.67613 2.68691 2.64633 2.65587 2.07867 2.66937 2.06485 2.66643 2.06526 2.06670 1.71162 2.21955 2.00201 2.06089 2.18616 2.06147 2.03519 2.07786 2.15138 2.05395 2.08341 2.09707 2.10186 2.09137 2.05925 2.13256 2.10458 2.06782 2.11076 2.07327 2.10509 2.10479 2.10010 2.09397 2.08912 1.93623 1.93232 1.93131 1.84111 1.94978 1.87012 2.18529 2.10224 1.99357 2.18564 2.17360 1.92367 2.16351 2.12765 1.99201 2.06457 2.03735 2.18126 2.08160 2.04582 2.15549 1.90685 1.94985 1.86766 1.90413 1.90135 1.93315 2.05811 2.09220 2.13288 2.07721 2.07924 2.12672 2.10044 2.09043 2.09230 1.63643 -1.54906 1.11909 -0.91888 -2.98972 -3.11750 0.02451 0.06636 -3.07483 -0.12101 2.99605 2.97707 -0.18906 -0.38077 2.78515 2.79131 -0.32596 -0.14023 3.00545 2.97128 -0.16622 -0.00634 3.13246 3.13487 -0.00952 -3.13132 0.01842 0.01068 -3.12277 3.10391 -0.04590 0.00634 3.13972 -3.10235 0.03866 -0.00512 3.13588 3.13997 0.00659 0.00112 -3.13226 -0.00364 3.13854 3.12961 -0.01140 -3.00104 -0.89092 1.20185 -0.83441 1.27572 -2.91470 1.17392 -2.99915 -0.90638 -2.50517 0.63242 0.56276 -2.58283 -0.09449 3.04599 3.11673 -0.02598 0.11124 -3.05675 -3.09634 0.01886 -3.12858 0.01367 0.01411 -3.12682 3.11501 -0.02151 -0.00069 -3.13722 0.00649 -3.14122 -3.13578 -0.00030 -0.01275 3.13496 3.12363 -0.01185 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00005 0.00000 -0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00001 0.00007 -0.00009 -0.00004 -0.00003 0.00002 -0.00002 -0.00007 0.00007 0.00001 -0.00031 -0.00031 -0.00024 -0.00031 -0.00031 -0.00024 -0.00029 -0.00029 -0.00022 -0.00004 0.00001 0.00005 0.00010 -0.00001 0.00011 -0.00010 0.00002 -0.00004 -0.00009 0.00004 0.00000 0.00008 0.00006 -0.00003 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00007 0.00007 -0.00004 -0.00006 0.00008 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00004 0.00004 -0.00002 -0.00002 -0.00007 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00006 0.00003 -0.00009 0.00007 0.00008 -0.00007 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-0.00003 -0.00003 -0.00008 0.00002 -0.00003 -0.00002 -0.00007 0.00001 -0.00002 0.00005 0.00002 -0.00008 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00006 -0.00038 -0.00041 -0.00046 -0.00044 -0.00047 -0.00052 -0.00039 -0.00041 -0.00047 -0.00034 -0.00051 -0.00036 -0.00053 0.00024 0.00003 0.00027 0.00006 -0.00012 -0.00008 -0.00014 -0.00009 -0.00018 -0.00014 0.00002 0.00007 0.00009 0.00002 0.00004 -0.00002 -0.00008 0.00001 -0.00012 -0.00003 0.00005 -0.00004 0.00012 0.00003 3.72893 3.50274 3.48433 3.56985 2.68525 2.71077 2.68884 2.63358 2.69989 2.36479 2.36420 2.66460 2.66268 1.93927 2.70021 2.67186 1.93517 2.69683 2.69187 2.67031 2.66716 2.65206 2.65858 2.06232 2.06396 2.06632 2.91492 2.87196 2.67614 2.68695 2.64635 2.65589 2.07866 2.66935 2.06485 2.66642 2.06526 2.06671 1.71161 2.21950 2.00200 2.06096 2.18620 2.06141 2.03521 2.07791 2.15135 2.05393 2.08338 2.09710 2.10186 2.09136 2.05924 2.13258 2.10459 2.06780 2.11077 2.07326 2.10507 2.10483 2.10009 2.09398 2.08911 1.93620 1.93227 1.93135 1.84115 1.94971 1.87020 2.18539 2.10215 1.99355 2.18559 2.17361 1.92371 2.16345 2.12761 1.99212 2.06460 2.03730 2.18128 2.08163 2.04581 2.15546 1.90685 1.94988 1.86768 1.90408 1.90131 1.93321 2.05811 2.09216 2.13291 2.07725 2.07920 2.12673 2.10042 2.09044 2.09231 1.63635 -1.54910 1.11762 -0.92034 -2.99127 -3.11709 0.02486 0.06674 -3.07450 -0.12127 2.99589 2.97683 -0.18919 -0.38073 2.78509 2.79111 -0.32626 -0.14080 3.00505 2.97095 -0.16638 -0.00628 3.13247 3.13497 -0.00946 -3.13130 0.01839 0.01065 -3.12285 3.10393 -0.04593 0.00632 3.13964 -3.10233 0.03864 -0.00507 3.13590 3.13989 0.00656 0.00108 -3.13224 -0.00366 3.13855 3.12963 -0.01134 -3.00143 -0.89133 1.20139 -0.83485 1.27525 -2.91522 1.17353 -2.99956 -0.90684 -2.50551 0.63192 0.56240 -2.58336 -0.09425 3.04602 3.11700 -0.02592 0.11111 -3.05682 -3.09648 0.01877 -3.12876 0.01354 0.01413 -3.12675 3.11510 -0.02149 -0.00065 -3.13724 0.00641 -3.14121 -3.13590 -0.00034 -0.01271 3.13492 3.12374 -0.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006401 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.247270e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 23 24 25 26 26 27 27 28 15 25 14 19 19 19 23 24 25 21 22 13 21 32 21 22 33 15 16 17 18 17 18 29 30 31 25 22 23 24 26 27 34 28 35 28 36 37 1.9732 1.8536 1.8438 1.889 1.4209 1.4345 1.4229 1.3937 1.4287 1.2514 1.251 1.4101 1.409 1.0262 1.4289 1.4139 1.0241 1.4271 1.4245 1.4131 1.4114 1.4034 1.4069 1.0913 1.0922 1.0934 1.5425 1.5198 1.4161 1.4219 1.4004 1.4054 1.1 1.4126 1.0927 1.411 1.0929 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 14 13 13 21 21 21 22 11 11 15 3 3 17 1 1 13 13 13 18 14 14 15 14 14 16 3 3 3 4 4 5 22 22 23 9 9 11 10 10 12 6 6 20 7 7 20 2 2 2 8 8 19 23 23 28 24 24 28 26 26 27 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 19 21 32 32 22 33 33 15 16 16 17 18 18 13 17 17 18 29 29 15 30 30 16 31 31 4 5 25 5 25 25 23 24 24 11 12 12 12 20 20 20 26 26 20 27 27 8 19 34 19 34 34 28 35 35 28 36 36 27 37 37 98.0688 127.1709 114.7067 118.0804 125.2576 118.1133 116.6076 119.0524 123.2652 117.6824 119.3709 120.1533 120.4275 119.8266 117.9863 122.187 120.5834 118.4774 120.9375 118.7896 120.6129 120.5959 120.3266 119.9757 119.6976 110.9376 110.714 110.6561 105.488 111.7143 107.1498 125.2076 120.4492 114.2231 125.2279 124.5382 110.2179 123.9601 121.9056 114.1339 118.2914 116.7314 124.9772 119.2668 117.2166 123.5003 109.2544 111.7184 107.0089 109.0988 108.9395 110.7613 117.921 119.874 122.205 119.0155 119.132 121.8519 120.3461 119.773 119.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 19 19 14 14 14 21 21 32 32 13 13 32 32 22 22 33 33 21 21 33 33 11 11 16 16 11 11 15 15 3 3 18 18 3 3 17 17 1 1 13 13 13 13 29 29 3 3 3 4 4 4 5 5 5 23 23 24 24 22 22 24 24 22 22 23 23 6 6 20 20 7 7 20 20 23 23 35 35 24 24 36 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 14 14 19 19 19 13 13 13 13 21 21 21 21 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 17 18 4 5 25 15 16 15 16 9 12 9 12 9 11 9 11 10 20 10 20 1 17 1 17 18 29 18 29 15 30 15 30 16 31 16 31 14 30 14 30 14 31 14 31 2 8 34 2 8 34 2 8 34 10 12 10 12 6 26 6 26 7 27 7 27 28 35 28 35 28 36 28 36 27 37 27 37 26 37 26 93.7608 -88.7546 64.119 -52.6478 -171.2984 -178.6193 1.4042 3.8019 -176.1745 -6.9334 171.661 170.5734 -10.8322 -21.8166 159.5773 159.9302 -18.676 -8.0348 172.1996 170.2421 -9.5235 -0.363 179.4768 179.6148 -0.5454 -179.4113 1.0554 0.6119 -178.9214 177.8407 -2.6298 0.3631 179.8926 -177.7513 2.215 -0.2935 179.6728 179.9069 0.3773 0.0643 -179.4653 -0.2083 179.8253 179.3134 -0.653 -171.9471 -51.046 68.8609 -47.8081 73.0931 -167.0001 67.2604 -171.8385 -51.9316 -143.5359 36.2351 32.2436 -147.9854 -5.4136 174.5224 178.5756 -1.4884 6.3734 -175.1386 -177.4072 1.0807 -179.2546 0.7834 0.8084 -179.1535 178.477 -1.2325 -0.0398 -179.7493 0.3718 -179.9785 -179.6672 -0.0174 -0.7307 179.62 178.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.5974159999997 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.646947 0.000000 5.580635 4.321563 0.000000 6.603931 2.873792 2.617967 0.000000 5.632212 3.028202 2.625215 2.101879 0.000000 6.801333 14.375762 11.002694 11.697674 11.643182 0.000000 7.812162 13.181698 10.926888 10.529346 10.928681 4.688640 0.000000 8.330976 2.576966 2.912783 2.889953 3.522620 13.750049 13.136946 0.000000 5.285875 9.836748 6.810294 6.982988 7.614878 5.349003 4.664495 9.142423 0.000000 6.954780 12.683328 9.550474 9.839332 10.360302 3.392375 3.433427 11.975673 2.864812 0.000000 2.975437 9.164472 5.955871 6.510318 6.482997 5.215039 5.501529 8.626492 2.332337 4.223027 0.000000 4.872080 11.227166 8.228937 8.500560 8.662917 3.420987 3.408210 10.785171 2.335583 2.321285 2.372583 0.000000 2.848063 7.867725 4.541501 5.224143 5.227079 6.569574 6.680896 7.222708 2.903405 5.339534 1.416762 3.720818 0.000000 4.165865 5.477224 1.748645 3.092090 3.092356 9.296417 9.247072 4.505491 5.190588 7.896609 4.209261 6.488642 2.794639 0.000000 1.897442 7.352038 4.005919 5.016594 4.481348 7.324383 7.754158 6.795829 4.304687 6.584521 2.417229 4.769861 1.416683 2.396593 0.000000 4.168600 7.304175 4.022087 4.503861 5.043387 7.406916 7.075450 6.463384 2.790948 5.567052 2.493337 4.405761 1.408761 2.419785 2.434760 0.000000 2.871273 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0.75677 0.92924 0.79372 0.86276 0.20288 -0.05458 0.27565 1.17432 0.81404 0.75320 0.54279 0.94081 0.92236 0.77705 0.01306 0.12291 0.21812 1.17438 0.81394 0.75783 0.50290 0.91489 0.93525 0.77399 -0.00497 0.12501 0.18144 1.17440 0.81396 0.75754 0.53431 0.92726 0.93150 0.75510 -0.05634 0.14521 0.21331 1.17457 0.81388 0.78682 0.46918 0.91206 0.69868 0.83793 0.04934 0.09806 0.14139 1.17417 0.81391 0.74166 0.45844 0.89910 0.88503 0.89013 0.08392 0.13201 0.09744 1.17444 0.81433 0.79336 0.12551 0.84908 0.86276 0.79628 0.08249 0.05994 0.12784 1.17445 0.81398 0.78892 0.24200 0.87819 0.81729 0.82245 0.07725 0.09334 0.10071 1.17441 0.81384 0.78330 0.27166 0.91238 0.87115 0.74794 -0.00574 0.06124 0.08931 1.17441 0.81382 0.78329 0.27718 0.88011 0.76239 0.88800 0.01005 0.10144 0.03542 1.17450 0.81397 0.76142 0.68841 0.90581 0.88416 0.73186 0.09034 0.16880 0.06059 1.17429 0.81414 0.74792 0.53996 0.87497 0.89014 0.88765 0.13733 0.20796 0.12963 1.17430 0.81414 0.74836 0.53995 0.87099 0.87650 0.90470 0.12006 0.15346 0.20036 1.17440 0.81413 0.75905 0.50475 0.89347 0.84895 0.86965 0.15386 0.06359 0.04297 0.49876 0.18258 0.50909 0.21883 0.51098 0.22398 0.48330 0.22701 0.49040 0.18430 0.49867 0.21939 0.50953 0.22423 0.50932 0.22401 0.51428 0.24133 -3.7852 -6.1801 -2.8037 7.7706 -152.3781 -184.6212 -189.3653 6.3449 21.1176 -1.3887 23.0768 -9.1664 -13.9104 6.3449 21.1176 -1.3887 -638.4883 31.5430 -16.9731 -105.9093 -179.1440 -103.2415 -128.5586 16.9960 -5.9607 13.5528 -25018.5706 -2037.2534 -1402.0692 -838.9701 1136.5634 -602.4172 118.7169 486.8770 90.7032 -5033.1061 -4970.7091 -607.6070 8.0426 161.8721 -203.6470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.5974159999997 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684288 0.000000 5.705516 4.527384 0.000000 6.776811 3.039719 2.739703 0.000000 5.514380 3.170072 2.746470 2.272744 0.000000 5.236205 12.887776 10.096771 10.483775 9.892945 0.000000 8.999728 14.539102 12.125876 11.795179 12.087766 4.861434 0.000000 8.447749 2.687639 3.018200 2.993102 3.644777 12.837412 14.501815 0.000000 5.477875 9.936979 7.038461 7.007011 7.492701 5.088896 5.200288 9.474867 0.000000 7.073912 12.777781 9.821223 9.893508 10.217042 4.114875 2.772616 12.365894 2.911588 0.000000 3.130187 9.173827 6.096524 6.523621 6.285738 4.180382 6.401775 8.817685 2.363368 4.246046 0.000000 4.916429 11.164696 8.353578 8.471914 8.390759 2.748522 4.146295 10.971786 2.373869 2.353823 2.327802 0.000000 2.954910 7.923234 4.687537 5.263039 5.057568 5.526853 7.655564 7.429286 2.987346 5.415640 1.410054 3.691937 0.000000 4.236177 5.620995 1.843826 3.167207 3.034959 8.283949 10.342225 4.678833 5.322595 8.054163 4.253416 6.514876 2.844297 0.000000 1.973237 7.416009 4.123605 5.114191 4.346150 6.035564 8.832238 6.945793 4.398967 6.655887 2.445245 4.738253 1.427097 2.424138 0.000000 4.273995 7.371372 4.144358 4.469877 4.870314 6.656910 8.008164 6.689946 2.897312 5.710243 2.494163 4.429558 1.424472 2.444699 2.440192 0.000000 2.908998 6.302788 2.819960 4.193546 3.300466 7.434824 10.102505 5.652115 5.394875 7.875270 3.746236 6.065907 2.477886 1.413063 1.403418 2.837423 0.000000 4.776820 6.238195 2.829521 3.355228 3.952514 7.946827 9.385256 5.319818 4.245930 7.086947 3.768608 5.821771 2.459200 1.411404 2.803784 1.406864 2.451312 0.000000 6.292329 2.816239 1.889045 1.420940 1.434467 10.570649 12.425431 2.421320 7.554365 10.402334 6.667412 8.807760 5.326433 2.818859 4.809722 4.787708 3.628789 3.581788 0.000000 6.904701 13.467552 10.813968 10.825788 10.720834 2.437243 2.429301 13.406079 4.440458 2.425824 4.755250 2.462933 6.143375 8.973797 7.098100 6.867451 8.463085 8.267159 11.212119 0.000000 4.496779 10.014900 7.070486 7.219168 7.317211 3.995848 5.151070 9.668199 1.251392 2.944468 1.409024 1.428890 2.524763 5.253114 3.787599 3.043622 4.995857 4.448019 7.587034 3.830390 0.000000 6.257473 12.419467 9.589450 9.654771 9.728944 2.969108 2.878344 12.180892 2.985830 1.251048 3.661465 1.413906 4.983118 7.767020 6.095743 5.546433 7.404135 6.953209 10.078166 1.519779 2.524545 0.000000 6.526900 13.721262 11.065386 11.230843 10.837666 1.422892 3.672607 13.731400 5.313339 3.664435 5.001072 3.014745 6.402284 9.227301 7.113151 7.360485 8.512895 8.719242 11.467557 1.416146 4.434151 2.607085 0.000000 8.295395 14.503586 12.014722 11.845669 11.874767 3.694479 1.393673 14.513480 5.357930 2.974432 6.038989 3.713909 7.392580 10.187383 8.419382 7.985226 9.761173 9.385659 12.339739 1.421851 4.978119 2.553735 2.383152 0.000000 7.579315 1.853562 2.829092 2.453650 2.396262 12.053155 13.953298 1.428696 9.079076 11.937933 8.191667 10.345968 6.843018 4.227554 6.233509 6.300526 4.967527 5.038027 1.542544 12.746264 9.128610 11.620530 12.976800 13.872924 0.000000 7.566072 14.877754 12.351754 12.481523 11.989852 2.403799 4.199148 14.999907 6.688612 4.858990 6.336100 4.399272 7.722776 10.522914 8.343758 8.722109 9.741389 10.067193 12.698655 2.498041 5.820549 3.908340 1.400380 2.806436 14.190056 0.000000 9.173717 15.620492 13.232526 13.051724 12.958700 4.203690 2.389393 15.738805 6.724049 4.345512 7.204186 4.914440 8.582988 11.397009 9.510801 9.269572 10.878050 10.665529 13.512233 2.490539 6.254410 3.867487 2.781261 1.405427 15.035714 2.449550 0.000000 8.845604 15.794517 13.383141 13.343502 13.009066 3.693897 3.681563 15.963061 7.292898 5.120767 7.325313 5.184029 8.722455 11.544505 9.471951 9.592484 10.864202 10.968736 13.675172 2.875018 6.603657 4.391556 2.410178 2.426924 15.180800 1.412571 1.411015 0.000000 5.123279 8.029759 5.008266 5.033847 5.749821 6.649261 7.327824 7.358492 2.160313 5.044985 2.727202 4.147425 2.168546 3.438966 3.426681 1.091329 3.928633 2.179203 5.576054 6.472136 2.728405 5.066542 7.159086 7.468139 7.066245 8.539423 8.807150 9.278558 0.000000 2.994780 6.195107 2.950474 4.577104 3.199197 7.985059 10.996448 5.596304 6.431295 8.810366 4.617769 6.905043 3.465432 2.182088 2.173207 3.929617 1.092201 3.443362 3.701740 9.236003 5.939754 8.267736 9.152641 10.567427 4.815208 10.314588 11.621376 11.501814 5.020823 0.000000 5.870211 6.073674 2.956009 3.115375 4.312803 8.824506 9.815322 4.975591 4.669310 7.539278 4.657077 6.530808 3.447076 2.174823 3.897227 2.167751 3.440468 1.093449 3.613664 8.925456 5.118071 7.550849 9.500057 9.956120 4.936180 10.864575 11.277020 11.686430 2.509699 4.345656 0.000000 2.513051 9.622603 6.562058 7.146719 6.602070 3.537175 6.568039 9.342045 3.243968 4.575356 1.026216 2.434197 2.061796 4.749940 2.552550 3.371903 3.953631 4.520615 7.139567 4.620357 2.097552 3.785778 4.573435 5.990379 8.627583 5.831775 7.026021 6.952271 3.732209 4.642279 5.490225 0.000000 4.435817 11.180265 8.494063 8.646353 8.304428 2.031714 4.596030 11.129340 3.239869 3.224880 2.460400 1.024051 3.840748 6.655374 4.633543 4.821491 6.012053 6.153897 8.876544 2.544984 2.114102 2.084415 2.604328 3.888584 10.393822 3.917802 4.885720 4.890671 4.739841 6.736300 6.968640 2.170880 0.000000 7.481580 2.416296 3.102417 3.389584 2.597347 12.231382 14.479558 2.066709 9.629659 12.430831 8.505563 10.724200 7.164693 4.543579 6.355424 6.803423 5.032354 5.577341 2.189140 13.119974 9.559109 12.044673 13.241472 14.304253 1.099984 14.420561 15.428138 15.479365 7.667721 4.642007 5.631909 8.827627 10.690692 0.000000 7.511532 15.129376 12.613570 12.854163 12.175700 2.604851 5.291523 15.289571 7.404858 5.779908 6.735862 5.048682 8.079230 10.812718 8.529315 9.193088 9.912835 10.490462 12.965908 3.469975 6.425795 4.768572 2.163174 3.898600 14.424865 1.092673 3.452727 2.198746 9.126398 10.383028 11.353830 6.090486 4.406815 14.576404 0.000000 10.224095 16.411590 14.121651 13.829243 13.835614 5.296198 2.590675 16.564681 7.465299 5.002031 8.149257 5.838713 9.506688 12.296293 10.488888 10.107548 11.839840 11.500834 14.360689 3.462872 7.119753 4.712570 3.873652 2.159890 15.882224 3.450859 1.092889 2.193846 9.573068 12.612004 12.053542 8.035053 5.887166 16.316158 4.376619 0.000000 9.708459 16.727842 14.392717 14.339223 13.939779 4.574463 4.560326 16.964852 8.382574 6.187507 8.356652 6.256270 9.748622 12.558866 10.443154 10.651138 11.835125 12.019048 14.654205 3.968655 7.679178 5.484700 3.405986 3.420130 16.147740 2.173863 2.173613 1.093653 10.357035 12.432168 12.751303 7.934963 5.908680 16.422904 2.538102 2.532703 0.000000 0.2770439 0.0402414 0.0377023 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= 276 277 277 277 277 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 18721 NPrTT= 95428 LenC2= 12777 LenP2D= 38946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 5.62D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 273 273 275 275 275 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2243.52635035052 -2243.08083764313 0.445512707392 -2243.83765900126 -0.756821358130 -2243.95389614299 -0.116237141734 -2244.00489471091 -0.050998567921 -2244.01567265753 -0.010777946617 -2244.01653205127 -0.000859393737 -2244.01658737706 -0.000055325789 -2244.01660116189 -0.000013784833 -2244.01660231970 -0.000001157809 -2244.01660266509 -0.000000345393 -2244.01660269538 -0.000000030292 -2244.01660269929 -0.000000003905 -2244.01660269981 -0.000000000522 -2244.01660269981 -0.000000000002 -2244.01660269981 0.000000000002 -2244.01660270 16 2.228675805124e+03 -1.072666062706e+04 3.536337595391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320079 IEndB= 320079 NGot= 939524096 MDV= 939320198 LenX= 939320198 LenY= 939220532 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. -1.48922540e+00 -2.43144858e+00 -1.10304089e+00 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 35 17 16 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004364195 -0.028349526 -0.007077129 0.017713684 0.009815878 -0.031585046 0.036083095 -0.006841187 0.042811700 -0.021851698 0.065465910 -0.015031713 -0.011012339 -0.056989707 -0.045842122 0.021672547 -0.025877963 0.050915873 0.030470070 0.046346595 -0.024042192 0.015298071 0.032386866 0.040493580 0.010059180 0.062795876 0.020294219 -0.005735830 0.053416172 0.052487453 -0.012520199 0.015732414 0.003006975 0.001175321 -0.001031515 0.000957685 -0.017246239 -0.007809144 -0.003634884 -0.014764213 0.003263732 -0.007284305 0.002362582 0.012732013 0.003149035 -0.007408864 0.015189623 0.003213229 0.000141009 -0.011818009 -0.002538839 0.001420649 0.006787363 0.001425760 0.021441365 -0.010148875 0.034048785 -0.009252743 -0.002402972 -0.004158083 -0.007244632 -0.065358909 -0.020618902 0.021438754 -0.051959910 -0.047498103 -0.016776197 0.018402254 -0.037537985 -0.023477545 -0.034557223 0.016328879 -0.005767413 -0.037828732 -0.009415042 -0.005876064 -0.005592065 0.001782034 -0.004588951 0.002558955 -0.006575661 -0.008999670 -0.003962621 -0.004234166 0.002320902 -0.006656877 -0.001237571 -0.000214379 0.001594556 0.000534929 0.000714256 -0.001805201 -0.000126310 0.003903957 0.004213857 0.000839305 -0.001264757 0.001344682 0.000623836 -0.010378949 0.006268704 -0.005604477 0.001260500 -0.001312250 0.002490273 0.001714983 0.002225974 -0.001046747 -0.000446049 -0.000238740 -0.000314273 0.065465910 0.022502281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2244.06550468631 -2244.06553695164 -0.000032265336 -2244.06553673354 0.000000218099 -2244.06553720072 -0.000000467178 -2244.06553722012 -0.000000019395 -2244.06553723068 -0.000000010566 -2244.06553723097 -0.000000000289 -2244.06553723108 -0.000000000106 -2244.06553723108 -0.000000000001 -2244.06553723 9 2.226696098763e+03 -1.064704902485e+04 3.497869317059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320079 IEndB= 320079 NGot= 939524096 MDV= 939320198 LenX= 939320198 LenY= 939220532 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728616 -88.130308 -24.322994 -24.309579 -24.307841 -24.307264 -24.300386 -18.770713 -18.768636 -14.074099 -14.068990 -10.118640 -10.075474 -10.067893 -10.047932 -10.038392 -10.033680 -9.998237 -9.991191 -9.974893 -9.967943 -9.961322 -9.955790 -9.951847 -9.950091 -9.939369 -9.932704 -9.207321 -7.731508 -7.033880 -7.019282 -7.018511 -5.755294 -5.750068 -5.739851 -1.165917 -1.149297 -1.135600 -1.134339 -1.111353 -1.005161 -0.979521 -0.907315 -0.875242 -0.836000 -0.822770 -0.814017 -0.785798 -0.758542 -0.745708 -0.724386 -0.717997 -0.701303 -0.678918 -0.644836 -0.614124 -0.600154 -0.593206 -0.588962 -0.563719 -0.556422 -0.543217 -0.530583 -0.521507 -0.515227 -0.510311 -0.498969 -0.491586 -0.484051 -0.476598 -0.466283 -0.454719 -0.445943 -0.444022 -0.441604 -0.429210 -0.425371 -0.418445 -0.415058 -0.407233 -0.405498 -0.394788 -0.389199 -0.388570 -0.384825 -0.381395 -0.375323 -0.365873 -0.361059 -0.358659 -0.357112 -0.347709 -0.344964 -0.343713 -0.341933 -0.340590 -0.324682 -0.304305 -0.301229 -0.295989 -0.291000 -0.287889 -0.273401 -0.265919 -0.259722 -0.254089 -0.249929 -0.246884 -0.228883 -0.224456 -0.113584 -0.088888 -0.081388 -0.077327 -0.071240 -0.067051 -0.050717 -0.038536 -0.027798 -0.023068 -0.007457 0.009725 0.014273 0.035441 0.037192 0.041700 0.052331 0.060603 0.064098 0.070611 0.079863 0.093155 0.098079 0.103946 0.109321 0.109910 0.115542 0.117746 0.135303 0.138527 0.146165 0.154866 0.157405 0.167298 0.185628 0.189914 0.192968 0.216940 0.219486 0.225299 0.230637 0.237824 0.239530 0.244146 0.252663 0.264624 0.268163 0.270097 0.274222 0.282792 0.289416 0.291278 0.295254 0.296350 0.301572 0.310884 0.314931 0.320935 0.322804 0.329158 0.330973 0.337737 0.342032 0.345040 0.348036 0.350564 0.355139 0.355919 0.358651 0.364207 0.372622 0.377193 0.380382 0.385196 0.397019 0.403286 0.413481 0.421308 0.431564 0.436218 0.445164 0.452491 0.457763 0.462333 0.473879 0.477534 0.482482 0.488919 0.496707 0.497886 0.513738 0.521907 0.541240 0.553040 0.556300 0.563036 0.571853 0.576937 0.588897 0.594193 0.601588 0.608817 0.633004 0.642568 0.660676 0.663270 0.686541 0.689186 0.697779 0.710190 0.727233 0.735240 0.741038 0.761245 0.765412 0.772503 0.793082 0.800451 0.820099 0.829549 0.835598 0.838547 0.848689 0.850900 0.867830 0.876611 0.883879 0.900562 0.916185 0.922767 0.924773 0.933371 0.940303 0.952542 0.957003 0.963345 0.969817 0.978424 0.997879 1.002075 1.005568 1.012467 1.040006 1.050216 1.054613 1.070908 1.076333 1.084226 1.090175 1.103876 1.113174 1.122159 1.160176 1.171262 1.197321 1.207958 1.262515 1.302133 1.330718 1.380683 1.398898 1.463775 1.664711 1.691504 1.767092 1.846337 1.862065 1.940224 1.964936 5.114376 5.138995 5.207858 5.862486 5.873631 5.888661 7.389349 8.115330 8.658079 22.210076 22.260178 22.293022 22.378798 22.460068 22.475917 22.499050 22.506987 22.511645 22.551525 22.593561 22.615057 22.616854 22.670399 22.718157 22.753592 31.437643 31.490402 41.521439 41.526811 52.889247 52.911013 52.934284 52.971864 52.975038 191.660123 217.535397 137.016958 121.095941 37.167832 37.167585 37.168321 37.167317 37.167277 29.116532 29.116746 22.044282 22.043937 15.963257 15.959691 15.959521 15.957531 15.956539 15.956657 15.956554 15.956121 15.952657 15.955498 15.956067 15.954216 15.954186 15.954011 15.954485 15.954000 21.398260 18.392441 20.478418 20.497803 20.498651 17.452101 17.459931 17.473568 3.413100 3.670087 3.649920 3.651814 3.891607 2.347856 2.617301 2.146847 2.070025 1.635943 1.557397 2.621817 1.106242 1.899289 1.744646 1.919544 2.005737 1.535197 2.123845 1.930776 1.749239 1.854183 1.890011 2.186255 1.865203 1.715622 1.551191 1.869827 2.266076 1.676025 2.346240 1.809672 1.875282 1.807674 2.533213 2.269930 1.477267 1.643788 1.811744 2.154300 1.596705 1.733774 1.564111 2.368080 1.694544 1.678291 1.782861 2.877632 2.005630 2.406368 1.721477 3.140708 2.058657 2.551531 3.329639 2.408249 2.830855 2.040724 1.405377 2.648198 2.342393 2.317990 1.197079 1.655668 2.460613 0.884749 2.375360 1.559545 2.148218 1.784952 2.301184 1.142606 2.074611 2.017286 2.125766 1.890762 2.041921 1.589098 1.747147 1.478379 2.441464 2.133521 2.836346 2.506163 2.301152 2.268858 1.471431 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.21536 0.79158 1.29072 1.00665 1.36301 0.46922 0.23879 0.55351 0.01956 0.00835 0.01957 0.74387 1.22398 0.97470 1.01119 1.09712 0.91265 1.80094 1.80232 1.78346 0.22739 0.22730 0.22892 0.90095 0.91863 0.67675 0.92463 0.93691 0.56492 0.74110 1.22726 0.97883 1.00681 1.09107 0.86565 1.79119 1.81247 1.79058 0.21173 0.20824 0.21241 0.61067 0.88526 0.59543 0.35349 0.92507 0.41765 1.13104 0.86125 1.03074 0.91611 1.36984 1.17139 1.36128 0.46701 0.37173 0.45446 1.13104 0.86125 1.02941 0.91817 1.35657 1.23632 1.30811 0.46576 0.41582 0.43092 1.13098 0.86133 1.02412 0.92257 1.23050 1.30988 1.37554 0.41749 0.44856 0.49611 1.13100 0.86128 1.03002 0.91523 1.42768 1.08720 1.39815 0.48957 0.32282 0.49230 1.13104 0.86129 1.02858 0.92422 1.35009 1.28776 1.26260 0.46676 0.42077 0.41893 1.13254 0.85914 0.97895 0.85533 1.29054 1.04197 1.04534 0.41159 0.21334 0.37208 1.13257 0.85908 0.98399 0.85924 1.32249 1.03401 1.00493 0.41704 0.23054 0.30797 1.15910 0.83115 0.81985 0.75178 0.96453 0.99161 1.17546 0.15301 0.15825 0.48511 1.15917 0.83108 0.82566 0.74487 0.95760 1.02770 1.13243 0.14150 0.23748 0.43354 1.17437 0.81405 0.76607 0.29189 0.82224 0.94043 0.81262 -0.09081 -0.35227 0.17526 1.17440 0.81401 0.73821 0.61982 0.80972 0.92907 0.83954 0.02114 0.05888 0.24984 1.17447 0.81391 0.73546 0.75924 0.91082 0.76335 0.86348 0.19837 -0.04923 0.29133 1.17435 0.81405 0.75423 0.55061 0.92942 0.92854 0.76844 0.02944 0.12338 0.22983 1.17440 0.81398 0.75922 0.51435 0.90471 0.94431 0.76346 -0.03022 0.12579 0.19707 1.17442 0.81400 0.75812 0.54075 0.91927 0.94190 0.74299 -0.06100 0.13459 0.21514 1.17485 0.81384 0.78271 0.52295 0.86219 0.65422 0.81964 0.02932 0.09150 0.13804 1.17425 0.81393 0.74393 0.49877 0.89974 0.89487 0.84391 0.06018 -0.05825 0.22530 1.17446 0.81436 0.79192 0.13429 0.83988 0.86257 0.78959 0.10959 0.04445 0.14121 1.17451 0.81406 0.78856 0.23949 0.85947 0.83955 0.79109 0.07101 0.07463 0.12563 1.17453 0.81380 0.77907 0.35055 0.78407 0.86054 0.83674 0.00452 -0.05725 0.16449 1.17452 0.81382 0.78021 0.34435 0.94229 0.69265 0.84654 -0.02127 0.02849 0.13999 1.17465 0.81393 0.75860 0.72271 0.84948 0.88732 0.72002 0.07359 0.17004 0.07211 1.17432 0.81414 0.74971 0.54769 0.88004 0.95387 0.80564 0.06977 0.16672 0.21207 1.17433 0.81414 0.75116 0.55027 0.90279 0.92714 0.80667 0.14723 0.07667 0.22957 1.17443 0.81416 0.76008 0.51403 0.91368 0.91557 0.76887 0.11186 -0.03681 0.20943 0.50172 0.17814 0.50953 0.21530 0.51091 0.22426 0.48633 0.21304 0.48757 0.17086 0.50473 0.20386 0.50731 0.22370 0.50732 0.22202 0.51261 0.23699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Cl S F F F F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H 0.023693 0.043370 0.275101 -0.134852 -0.153371 -0.217084 -0.155267 -0.152055 -0.200817 -0.151852 -0.489858 -0.491038 0.646156 -0.254644 -0.461201 -0.302278 -0.167063 -0.180161 0.110723 -0.096634 0.297692 0.222011 0.288932 0.258407 -0.242464 -0.373980 -0.379967 -0.145296 0.320137 0.275170 0.264830 0.300625 0.341569 0.291414 0.268992 0.270661 0.250400 0.00000 -1.75039992e+00 -2.82814502e+00 -6.48606845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4491 -7.1884 -1.6486 8.6131 -150.7126 -188.4970 -186.9549 11.7373 21.8771 -1.6190 24.6755 -13.1088 -11.5667 11.7373 21.8771 -1.6190 -769.7244 16.0866 -16.9058 -87.2750 -215.2640 -96.0905 -126.8279 18.4639 -14.9273 5.1094 -25350.2273 -2265.5276 -1331.8575 -481.5916 1085.1648 -94.7581 74.5633 118.7584 58.8392 -5080.1367 -4996.8419 -624.0699 68.8521 135.6856 -69.9916 0 -2244.0655372 4.874E-9 1.731E-5 18.3456592,-9.7461004,-8.5995588,8.7263682,16.2650962,-1.2037215 C01 [X(C16H9Br1Cl1F5N2O2S1)] -1.7503999 -2.828145 -0.6486068 @ 0.000000261 -0.000012465 -0.000012398 0.000003502 0.000011683 -0.000004151 -0.000002411 -0.000018471 0.000016518 -0.000009365 0.000045935 -0.000010100 -0.000009859 -0.000008763 -0.000003996 -0.000027002 0.000012546 -0.000010169 -0.000006549 -0.000031066 0.000009927 0.000007590 0.000019967 0.000023136 0.000003020 0.000000540 0.000013366 -0.000005874 0.000039948 0.000043451 -0.000005493 0.000001794 -0.000002212 -0.000014436 0.000024982 0.000025734 -0.000016108 -0.000005835 0.000001062 -0.000008277 0.000017619 0.000000572 0.000023100 0.000012119 -0.000005263 0.000007245 -0.000003977 0.000005757 -0.000008490 -0.000015927 -0.000002972 -0.000000987 -0.000005689 -0.000001699 0.000045698 -0.000025441 0.000001177 0.000002719 -0.000013597 0.000010418 -0.000002399 -0.000011284 -0.000023355 0.000023156 -0.000059100 -0.000053523 0.000026972 -0.000019218 0.000000966 -0.000002809 0.000061254 0.000005405 -0.000036571 -0.000012697 -0.000034400 -0.000017074 0.000003754 -0.000010598 0.000000343 -0.000015351 -0.000000934 0.000007915 -0.000000602 0.000001545 -0.000003300 -0.000001443 0.000006343 0.000004562 0.000000159 -0.000008608 -0.000002034 -0.000002755 0.000006799 0.000004421 -0.000003874 0.000006387 0.000008164 0.000000086 0.000002263 0.000006636 0.000006656 0.000003797 0.000004039 -0.000000296 -0.000004860 -0.000000061 0.000005878 0.000007753 -0.000000244 0.000002933 -0.000003138 494.5974159999997 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000180806 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H9BrClF5N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 494.5974159999997 0 1 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6278.inp" -scrdir="/scratch/" chk=000180806-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 000180806 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 79 35 32 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000117 0.000032 0.110656 0.028152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.527276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2678.4180377482 315 727 315 110 110 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.5974159999997 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684288 0.000000 5.705516 4.527384 0.000000 6.776810 3.039719 2.739703 0.000000 5.514379 3.170072 2.746471 2.272744 0.000000 5.236205 12.887776 10.096771 10.483775 9.892945 0.000000 8.999728 14.539102 12.125877 11.795179 12.087766 4.861435 0.000000 8.447748 2.687639 3.018199 2.993102 3.644778 12.837412 14.501815 0.000000 5.477875 9.936979 7.038462 7.007011 7.492701 5.088896 5.200288 9.474868 0.000000 7.073911 12.777780 9.821224 9.893508 10.217042 4.114875 2.772616 12.365894 2.911588 0.000000 3.130186 9.173827 6.096525 6.523621 6.285738 4.180382 6.401776 8.817685 2.363369 4.246046 0.000000 4.916429 11.164695 8.353578 8.471914 8.390759 2.748523 4.146296 10.971786 2.373868 2.353823 2.327801 0.000000 2.954909 7.923234 4.687538 5.263039 5.057569 5.526853 7.655565 7.429286 2.987347 5.415640 1.410054 3.691937 0.000000 4.236177 5.620994 1.843826 3.167207 3.034959 8.283949 10.342226 4.678833 5.322596 8.054164 4.253416 6.514876 2.844298 0.000000 1.973237 7.416009 4.123605 5.114191 4.346150 6.035564 8.832239 6.945793 4.398968 6.655887 2.445245 4.738253 1.427097 2.424138 0.000000 4.273995 7.371372 4.144358 4.469876 4.870314 6.656911 8.008165 6.689945 2.897313 5.710243 2.494164 4.429558 1.424473 2.444699 2.440193 0.000000 2.908998 6.302787 2.819960 4.193546 3.300466 7.434824 10.102505 5.652115 5.394876 7.875270 3.746236 6.065907 2.477886 1.413063 1.403418 2.837423 0.000000 4.776819 6.238195 2.829522 3.355228 3.952514 7.946827 9.385257 5.319818 4.245930 7.086947 3.768608 5.821770 2.459200 1.411405 2.803785 1.406863 2.451312 0.000000 6.292329 2.816238 1.889045 1.420940 1.434468 10.570650 12.425432 2.421320 7.554366 10.402335 6.667413 8.807760 5.326433 2.818859 4.809723 4.787708 3.628789 3.581789 0.000000 6.904701 13.467552 10.813968 10.825788 10.720835 2.437244 2.429301 13.406080 4.440458 2.425823 4.755251 2.462934 6.143375 8.973798 7.098101 6.867452 8.463086 8.267159 11.212120 0.000000 4.496778 10.014900 7.070487 7.219168 7.317211 3.995848 5.151071 9.668200 1.251392 2.944468 1.409024 1.428889 2.524764 5.253115 3.787600 3.043623 4.995858 4.448019 7.587035 3.830390 0.000000 6.257473 12.419467 9.589450 9.654771 9.728944 2.969109 2.878344 12.180892 2.985830 1.251048 3.661465 1.413907 4.983119 7.767021 6.095744 5.546434 7.404136 6.953209 10.078167 1.519779 2.524545 0.000000 6.526900 13.721262 11.065386 11.230843 10.837666 1.422892 3.672608 13.731400 5.313339 3.664435 5.001072 3.014745 6.402284 9.227301 7.113151 7.360486 8.512895 8.719242 11.467558 1.416146 4.434150 2.607085 0.000000 8.295395 14.503586 12.014722 11.845669 11.874767 3.694479 1.393674 14.513480 5.357930 2.974433 6.038990 3.713910 7.392580 10.187384 8.419382 7.985227 9.761174 9.385659 12.339740 1.421851 4.978119 2.553735 2.383152 0.000000 7.579315 1.853562 2.829091 2.453650 2.396262 12.053155 13.953298 1.428696 9.079076 11.937932 8.191667 10.345967 6.843018 4.227554 6.233509 6.300525 4.967527 5.038027 1.542543 12.746265 9.128610 11.620531 12.976800 13.872924 0.000000 7.566072 14.877754 12.351754 12.481523 11.989852 2.403799 4.199148 14.999907 6.688612 4.858989 6.336100 4.399272 7.722776 10.522914 8.343758 8.722110 9.741389 10.067193 12.698655 2.498040 5.820548 3.908339 1.400380 2.806436 14.190056 0.000000 9.173717 15.620492 13.232526 13.051724 12.958700 4.203690 2.389394 15.738806 6.724049 4.345513 7.204187 4.914440 8.582988 11.397010 9.510802 9.269573 10.878051 10.665529 13.512234 2.490539 6.254410 3.867488 2.781261 1.405428 15.035714 2.449550 0.000000 8.845603 15.794516 13.383141 13.343501 13.009066 3.693897 3.681563 15.963061 7.292897 5.120767 7.325313 5.184028 8.722454 11.544505 9.471951 9.592484 10.864202 10.968735 13.675172 2.875017 6.603656 4.391556 2.410177 2.426923 15.180799 1.412570 1.411015 0.000000 5.123279 8.029759 5.008266 5.033846 5.749821 6.649262 7.327824 7.358492 2.160314 5.044985 2.727203 4.147426 2.168547 3.438966 3.426682 1.091329 3.928633 2.179202 5.576054 6.472136 2.728406 5.066542 7.159087 7.468140 7.066245 8.539424 8.807151 9.278558 0.000000 2.994780 6.195107 2.950474 4.577103 3.199197 7.985059 10.996448 5.596304 6.431295 8.810366 4.617769 6.905042 3.465431 2.182087 2.173206 3.929617 1.092201 3.443362 3.701741 9.236003 5.939754 8.267737 9.152640 10.567426 4.815208 10.314588 11.621376 11.501813 5.020823 0.000000 5.870212 6.073673 2.956009 3.115374 4.312804 8.824506 9.815322 4.975591 4.669311 7.539278 4.657078 6.530808 3.447077 2.174824 3.897228 2.167751 3.440468 1.093449 3.613664 8.925457 5.118072 7.550850 9.500057 9.956120 4.936179 10.864575 11.277021 11.686429 2.509699 4.345656 0.000000 2.513051 9.622603 6.562059 7.146719 6.602070 3.537175 6.568040 9.342045 3.243968 4.575356 1.026216 2.434197 2.061796 4.749941 2.552551 3.371903 3.953631 4.520615 7.139567 4.620357 2.097552 3.785779 4.573435 5.990379 8.627583 5.831775 7.026021 6.952270 3.732209 4.642279 5.490225 0.000000 4.435817 11.180265 8.494064 8.646353 8.304428 2.031714 4.596031 11.129340 3.239870 3.224880 2.460400 1.024051 3.840747 6.655375 4.633543 4.821491 6.012053 6.153897 8.876545 2.544985 2.114102 2.084416 2.604328 3.888584 10.393822 3.917802 4.885720 4.890670 4.739841 6.736300 6.968641 2.170880 0.000000 7.481580 2.416295 3.102416 3.389583 2.597347 12.231382 14.479559 2.066708 9.629659 12.430831 8.505563 10.724200 7.164693 4.543578 6.355424 6.803422 5.032353 5.577341 2.189139 13.119975 9.559109 12.044674 13.241472 14.304253 1.099983 14.420561 15.428138 15.479364 7.667720 4.642007 5.631909 8.827626 10.690692 0.000000 7.511532 15.129375 12.613571 12.854163 12.175700 2.604851 5.291523 15.289571 7.404858 5.779908 6.735861 5.048682 8.079230 10.812718 8.529315 9.193089 9.912836 10.490461 12.965909 3.469975 6.425794 4.768572 2.163174 3.898600 14.424865 1.092673 3.452726 2.198745 9.126398 10.383028 11.353830 6.090486 4.406815 14.576404 0.000000 10.224095 16.411590 14.121652 13.829243 13.835614 5.296198 2.590676 16.564681 7.465300 5.002031 8.149257 5.838714 9.506688 12.296294 10.488888 10.107549 11.839841 11.500835 14.360689 3.462872 7.119753 4.712570 3.873652 2.159891 15.882225 3.450858 1.092889 2.193846 9.573068 12.612005 12.053543 8.035054 5.887166 16.316158 4.376618 0.000000 9.708459 16.727842 14.392718 14.339222 13.939779 4.574462 4.560326 16.964853 8.382573 6.187507 8.356652 6.256270 9.748622 12.558867 10.443154 10.651138 11.835126 12.019047 14.654206 3.968655 7.679178 5.484700 3.405986 3.420130 16.147740 2.173863 2.173613 1.093653 10.357035 12.432167 12.751303 7.934962 5.908680 16.422904 2.538102 2.532702 0.000000 C16H9BrClF5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.5974159999997 AuxInfo=1/0/N:28,26,27,18,16,17,14,15,23,24,13,20,22,25,21,19,1,2,6,7,8,4,5,11,12,10,9,3/E:(2,3)(9,10)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1/rA:37BrClSFFFFFO1O1NNC3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s11;s3;s1s13;s13;s14s15;s14s16;s3s4s5;;s9s11s12;s10s12s20;s6s20;s7s20;s2s8s19;s23;s24;s26s27;s16;s17;s18;s11;s12;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2770439 0.0402414 0.0377023 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= 18721 NPrTT= 95428 LenC2= 12777 LenP2D= 38946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 5.62D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 273 273 273 273 273 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2243.55519881145 -2242.38435794540 1.170840866051 -2243.34197554724 -0.957617601838 -2244.01750473833 -0.675529191097 -2244.03451467702 -0.017009938690 -2244.06241033604 -0.027895659017 -2244.06393253270 -0.001522196655 -2244.06525539014 -0.001322857446 -2244.06543622638 -0.000180836240 -2244.06548174941 -0.000045523024 -2244.06548925544 -0.000007506033 -2244.06549079373 -0.000001538288 -2244.06549084947 -0.000000055747 -2244.06549086456 -0.000000015090 -2244.06549086557 -0.000000001004 -2244.06549086564 -0.000000000069 -2244.06549086571 -0.000000000073 -2244.06549087 17 2.226696186516e+03 -1.064704893069e+04 3.497869215555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 320587 IEndB= 320587 NGot= 939524096 MDV= 939319690 LenX= 939319690 LenY= 939220024 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523407 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= 570000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 7.02D+02 9.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.69D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.28D+00 1.80D-01. 111 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.61D-03 3.93D-03. 109 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 7.17D-07 6.03D-05. 34 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 7.91D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.31D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.592 -8.004 235.613 -20.369 21.506 150.294 587.149 -3.419 523.504 -49.042 74.071 279.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4617.600S 2017-09-20T09:43:07.000+02:00 -100.72861 -88.13031 -24.32299 -24.30957 -24.30784 -24.30727 -24.30039 -18.77071 -18.76864 -14.07410 -14.06899 -10.11864 -10.07547 -10.06789 -10.04793 -10.03839 -10.03367 -9.99824 -9.99119 -9.97489 -9.96794 -9.96132 -9.95579 -9.95185 -9.95009 -9.93937 -9.93270 -9.20732 -7.73151 -7.03388 -7.01928 -7.01851 -5.75530 -5.75007 -5.73986 -1.16592 -1.14930 -1.13560 -1.13434 -1.11136 -1.00516 -0.97952 -0.90732 -0.87524 -0.83600 -0.82277 -0.81401 -0.78580 -0.75854 -0.74571 -0.72439 -0.71800 -0.70131 -0.67892 -0.64484 -0.61412 -0.60016 -0.59321 -0.58896 -0.56372 -0.55642 -0.54322 -0.53058 -0.52151 -0.51523 -0.51031 -0.49897 -0.49159 -0.48405 -0.47660 -0.46628 -0.45472 -0.44594 -0.44402 -0.44160 -0.42921 -0.42537 -0.41845 -0.41506 -0.40724 -0.40550 -0.39479 -0.38920 -0.38857 -0.38483 -0.38139 -0.37533 -0.36587 -0.36106 -0.35866 -0.35711 -0.34771 -0.34496 -0.34371 -0.34193 -0.34059 -0.32468 -0.30431 -0.30123 -0.29598 -0.29100 -0.28789 -0.27340 -0.26592 -0.25972 -0.25409 -0.24993 -0.24689 -0.22889 -0.22446 -0.11359 -0.08889 -0.08139 -0.07733 -0.07124 -0.06705 -0.05072 -0.03853 -0.02780 -0.02307 -0.00746 0.00971 0.01428 0.03544 0.03717 0.04170 0.05233 0.06059 0.06408 0.07061 0.07986 0.09315 0.09808 0.10395 0.10932 0.10992 0.11555 0.11775 0.13531 0.13852 0.14616 0.15486 0.15740 0.16730 0.18561 0.18992 0.19297 0.21695 0.21947 0.22531 0.23062 0.23782 0.23955 0.24415 0.25270 0.26461 0.26815 0.27009 0.27426 0.28276 0.28942 0.29126 0.29525 0.29633 0.30158 0.31088 0.31494 0.32092 0.32280 0.32917 0.33097 0.33773 0.34201 0.34506 0.34804 0.35057 0.35515 0.35591 0.35865 0.36420 0.37262 0.37720 0.38039 0.38520 0.39700 0.40331 0.41350 0.42132 0.43154 0.43622 0.44517 0.45251 0.45777 0.46235 0.47389 0.47752 0.48247 0.48893 0.49671 0.49789 0.51374 0.52190 0.54124 0.55305 0.55630 0.56305 0.57186 0.57694 0.58889 0.59419 0.60159 0.60881 0.63302 0.64257 0.66070 0.66327 0.68653 0.68922 0.69779 0.71017 0.72722 0.73522 0.74103 0.76124 0.76540 0.77254 0.79307 0.80045 0.82010 0.82956 0.83558 0.83856 0.84869 0.85088 0.86783 0.87663 0.88388 0.90055 0.91620 0.92277 0.92477 0.93337 0.94031 0.95253 0.95701 0.96335 0.96981 0.97844 0.99788 1.00207 1.00557 1.01248 1.04000 1.05023 1.05462 1.07094 1.07634 1.08424 1.09019 1.10389 1.11318 1.12217 1.16015 1.17125 1.19731 1.20796 1.26249 1.30212 1.33070 1.38068 1.39891 1.46373 1.66473 1.69150 1.76709 1.84633 1.86206 1.94022 1.96492 5.11438 5.13898 5.20783 5.86250 5.87364 5.88863 7.38934 8.11530 8.65808 22.21008 22.26018 22.29302 22.37880 22.46007 22.47592 22.49905 22.50699 22.51165 22.55153 22.59357 22.61506 22.61686 22.67040 22.71816 22.75360 31.43764 31.49040 41.52143 41.52681 52.88925 52.91101 52.93429 52.97186 52.97504 191.66012 217.53540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br Cl S F F F F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H 0.023692 0.043381 0.275011 -0.134856 -0.153392 -0.217084 -0.155274 -0.152043 -0.200781 -0.151863 -0.489858 -0.490981 0.646221 -0.254252 -0.461240 -0.302334 -0.167269 -0.180297 0.110757 -0.096732 0.297595 0.222085 0.289032 0.258411 -0.242491 -0.374015 -0.379983 -0.145288 0.320159 0.275200 0.264841 0.300644 0.341558 0.291411 0.268993 0.270652 0.250392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Cl S F F F F F O O N N C C C C C C C C C C C C C C C C 0.023692 0.043381 0.275011 -0.134856 -0.153392 -0.217084 -0.155274 -0.152043 -0.200781 -0.151863 -0.189214 -0.149423 0.646221 -0.254252 -0.461240 0.017824 0.107931 0.084543 0.110757 -0.096732 0.297595 0.222085 0.289032 0.258411 0.048920 -0.105023 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