Gaussian 09 GINC-KIMIK2070 CBGUSER 000286683 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.49839999999983 0 1 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3689.inp" -scrdir="/scratch/" chk=000286683.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286683 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 16 20 21 10 13 11 28 12 29 14 32 10 15 16 16 17 11 22 12 23 13 24 14 25 26 27 17 18 19 20 30 21 31 21 1.6879 1.7139 1.7131 1.4273 1.464 1.431 0.9855 1.4131 0.9847 1.4278 0.9924 1.4786 1.4156 1.4274 1.3403 1.4111 1.5566 1.1213 1.5523 1.1094 1.5435 1.12 1.5382 1.1107 1.108 1.1082 1.4413 1.4041 1.4064 1.3862 1.0888 1.3855 1.0923 1.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 16 4 4 4 8 8 11 5 5 5 10 10 12 6 6 6 11 11 13 4 4 4 12 12 14 7 7 7 13 13 26 8 8 17 1 1 8 9 9 15 15 15 20 17 17 21 2 2 18 3 3 19 4 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 29 32 15 16 16 17 8 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 17 18 18 8 9 9 15 19 19 20 30 30 21 31 31 18 21 21 19 20 20 111.5943 110.4644 112.252 110.4952 124.1383 130.326 105.4491 105.7971 107.4791 108.0313 106.9713 111.587 109.6826 112.8274 103.0421 110.5017 110.3098 105.5259 114.4553 112.5247 111.3747 112.9243 103.175 104.7115 112.5925 112.3116 107.5356 106.3565 104.0885 112.9285 113.2197 111.9639 112.1406 102.931 109.7808 111.6434 110.3087 109.8082 106.0683 132.111 121.8144 122.3177 124.6759 113.0048 109.6768 129.8508 120.4721 116.3586 121.9537 121.6876 117.1067 120.4678 122.4254 119.2012 118.5412 122.2576 119.4963 118.5139 121.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 10 10 10 28 28 28 29 29 29 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 4 4 4 8 8 8 22 22 22 5 5 5 10 10 10 23 23 23 6 6 6 11 11 11 24 24 24 4 4 4 12 12 12 25 25 25 8 8 18 18 8 8 17 17 9 9 15 15 15 15 30 30 17 17 31 31 2 2 18 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 11 22 12 14 25 10 12 23 11 13 24 13 26 27 4 11 22 4 11 22 17 18 17 18 1 9 1 9 1 8 15 19 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 4 14 25 4 14 25 4 14 25 7 26 27 7 26 27 7 26 27 9 19 9 19 20 30 20 30 21 31 21 31 2 21 2 21 3 20 3 20 3 19 3 19 122.6713 2.1304 -119.5995 -11.7326 109.5017 -132.1035 -172.1673 75.5017 -49.5621 -62.7453 54.7464 176.2357 61.6102 -178.2593 -61.3829 151.7254 -90.0068 35.7711 -24.3824 93.8854 -140.3368 -177.4976 3.4288 -0.5752 -179.6489 -3.128 177.3071 -179.7864 0.6486 -179.978 -0.425 0.0351 179.8453 -107.7681 8.175 132.4468 134.2952 -109.7618 14.5101 10.2711 126.2142 -109.514 -141.4924 96.1485 -26.1539 107.7797 -14.5794 -136.8818 -17.6961 -140.0552 97.6424 -105.1879 137.79 9.2271 16.1559 -100.8661 130.571 138.6413 21.6192 -106.9437 -98.8086 146.2703 23.8861 18.9075 -96.0136 141.6022 148.1183 33.1972 -89.187 0.3542 -179.4767 179.5455 -0.2854 179.2553 -0.7494 0.3028 -179.7019 -179.699 0.3411 0.0936 -179.8662 179.92 -0.1491 -0.0753 179.8556 -179.9984 0.0589 -0.0394 -179.9821 -0.0432 179.9001 -179.9745 -0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 12880 NPrTT= 64017 LenC2= 10746 LenP2D= 33739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00356 0.00665 0.00946 0.01106 0.01171 0.01265 0.01567 0.01703 0.01762 0.01835 0.01965 0.02032 0.02058 0.02147 0.02156 0.02181 0.02916 0.03516 0.03629 0.04017 0.04317 0.05033 0.05351 0.05471 0.05700 0.05986 0.06353 0.06431 0.07015 0.07438 0.08199 0.08331 0.11362 0.11778 0.13631 0.13771 0.15608 0.16000 0.16075 0.16304 0.16872 0.17577 0.18930 0.20118 0.20700 0.21613 0.23817 0.24062 0.24353 0.24961 0.25002 0.25016 0.25047 0.25831 0.26337 0.26438 0.27704 0.28223 0.31468 0.31785 0.32222 0.32581 0.32731 0.32805 0.32975 0.33834 0.34311 0.34565 0.34947 0.36096 0.36320 0.37435 0.37932 0.39686 0.40857 0.41091 0.41592 0.42084 0.42187 0.43121 0.44123 0.44673 0.46937 0.48325 0.49740 0.50286 0.50763 0.51486 0.54813 RFO step: Lambda=-1.24489508D-06. 1 2 3 0.00134434 0.00000287 0.00000000 0.00000767 0.00000738 0.00000738 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 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 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.38053 3.42119 3.42288 2.73372 2.85106 2.78738 1.87145 2.75893 1.87917 2.76113 1.88323 2.81367 2.67170 2.65716 2.50678 2.66999 2.93091 2.08803 2.95020 2.08773 2.93418 2.08250 2.90761 2.08947 2.08683 2.09605 2.70813 2.66043 2.66417 2.66196 2.06576 2.65716 2.06415 2.69236 1.94087 1.91792 1.92757 1.91856 2.12622 2.32665 1.82914 1.81908 1.96455 1.86703 1.88946 1.99733 1.84099 1.90163 1.80262 1.96771 1.94103 1.83633 1.98184 1.92952 1.95489 1.99738 1.82827 1.82052 1.92796 1.93728 1.85271 1.89532 1.85350 2.00470 1.94044 1.90979 1.99267 1.83662 1.94376 1.90543 1.88543 1.89767 1.84606 2.30162 2.13548 2.14764 2.12820 2.00732 1.92315 2.25930 2.10073 2.03238 2.15755 2.09319 2.05338 2.11451 2.11529 2.05342 2.10406 2.12570 2.06230 2.10225 2.11863 2.03553 -0.17278 -2.21969 -0.10579 2.05846 -2.17246 3.06120 1.08834 -1.09022 -1.33330 0.73415 2.85967 0.78040 2.86936 -1.36067 2.55211 -1.59458 0.49531 -0.52917 1.60732 -2.58597 -3.09067 0.05808 0.00554 -3.12889 -0.06591 3.08254 3.12868 -0.00606 -3.13113 0.00369 0.00017 3.14037 -1.68696 0.37974 2.49204 2.40756 -1.80893 0.30338 0.35192 2.41862 -1.75227 -2.59473 1.51886 -0.56391 1.73632 -0.43327 -2.51604 -0.40990 -2.57950 1.62092 -1.80773 2.38098 0.20055 0.33433 -1.76014 2.34262 2.41078 0.31630 -1.86413 -1.43760 2.79576 0.73494 0.63314 -1.41669 2.80567 2.82953 0.77970 -1.28112 -0.00374 3.13910 3.13154 -0.00881 -3.13771 0.01486 0.01204 -3.11857 -3.13971 0.00212 0.00037 -3.14099 3.13881 -0.00745 -0.01333 3.12359 -3.14111 0.00409 0.00025 -3.13773 -0.00159 3.13631 -3.13838 -0.00048 0.00014 -0.00010 -0.00011 -0.00020 0.00017 0.00005 -0.00005 -0.00003 -0.00005 -0.00011 -0.00010 0.00004 0.00019 -0.00022 -0.00011 0.00017 0.00001 -0.00001 -0.00002 -0.00004 -0.00021 -0.00002 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00007 -0.00002 0.00009 -0.00002 -0.00015 -0.00001 0.00004 0.00006 -0.00003 0.00010 -0.00011 0.00001 -0.00004 -0.00009 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00008 -0.00002 -0.00007 0.00005 -0.00003 -0.00007 -0.00002 0.00004 0.00008 -0.00002 -0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00004 0.00000 -0.00017 0.00000 0.00010 0.00010 -0.00001 -0.00001 -0.00007 0.00005 0.00002 -0.00014 0.00003 0.00011 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00007 -0.00002 -0.00002 -0.00007 -0.00003 -0.00004 0.00000 0.00003 0.00006 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 -0.00008 0.00000 0.00006 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00029 0.00008 0.00006 -0.00045 0.00014 -0.00012 -0.00009 -0.00036 -0.00004 -0.00009 0.00006 0.00035 0.00048 -0.00033 -0.00025 0.00028 -0.00010 0.00007 -0.00013 -0.00008 -0.00050 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00014 0.00001 0.00003 -0.00004 -0.00013 -0.00003 -0.00010 -0.00041 0.00005 0.00043 0.00039 0.00033 -0.00009 0.00009 -0.00002 -0.00003 -0.00037 0.00010 0.00010 0.00001 0.00001 0.00018 -0.00027 -0.00021 0.00009 -0.00008 0.00040 0.00004 -0.00050 -0.00009 -0.00025 0.00022 0.00028 0.00036 -0.00023 -0.00033 -0.00066 0.00025 0.00039 0.00046 -0.00036 -0.00065 0.00033 0.00065 -0.00013 0.00019 -0.00016 0.00012 0.00003 -0.00019 -0.00006 0.00025 -0.00005 -0.00002 0.00007 -0.00021 0.00007 0.00014 -0.00026 0.00008 0.00018 -0.00028 0.00013 0.00015 -0.00031 0.00010 0.00021 0.00097 0.00114 0.00083 -0.00090 -0.00093 -0.00092 -0.00023 0.00011 0.00014 -0.00067 -0.00080 -0.00058 0.00321 0.00338 0.00339 -0.00137 -0.00153 -0.00130 -0.00078 -0.00094 -0.00071 0.00059 0.00055 0.00014 0.00011 0.00002 -0.00066 0.00054 -0.00014 -0.00060 0.00007 0.00003 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-0.00388 -0.00367 -0.00352 0.00639 0.00684 0.00729 -0.00128 -0.00131 -0.00137 -0.00011 -0.00013 -0.00019 -0.00043 0.00057 -0.00130 -0.00030 -0.00165 -0.00034 -0.00062 0.00070 0.00154 0.00024 -0.00110 -0.00031 -0.00144 -0.00096 -0.00156 -0.00125 -0.00078 -0.00138 -0.00079 -0.00032 -0.00092 0.00111 0.00127 0.00088 0.00096 0.00112 0.00072 0.00088 0.00104 0.00064 -0.00052 0.00060 -0.00097 -0.00099 0.00013 -0.00143 -0.00073 0.00039 -0.00117 -0.00148 -0.00102 -0.00188 -0.00231 -0.00185 -0.00272 -0.00080 -0.00034 -0.00120 0.00153 0.00083 0.00065 -0.00005 -0.00091 -0.00054 0.00023 0.00060 -0.00101 -0.00077 -0.00016 0.00009 -0.00001 -0.00021 -0.00037 -0.00057 0.00029 0.00018 0.00004 -0.00007 -0.00031 -0.00020 -0.00010 0.00001 3.38125 3.42123 3.42291 2.73291 2.85180 2.78733 1.87135 2.75875 1.87907 2.76093 1.88305 2.81441 2.67234 2.65646 2.50647 2.67044 2.93085 2.08800 2.95023 2.08762 2.93333 2.08248 2.90715 2.08947 2.08677 2.09603 2.70825 2.66037 2.66412 2.66209 2.06566 2.65731 2.06406 2.69178 1.94102 1.91811 1.92817 1.91800 2.12606 2.32689 1.82903 1.81887 1.96445 1.86727 1.88976 1.99697 1.84063 1.90195 1.80264 1.96818 1.94094 1.83618 1.98226 1.92892 1.95425 1.99722 1.82846 1.82113 1.92784 1.93737 1.85242 1.89451 1.85300 2.00487 1.94105 1.91046 1.99148 1.83624 1.94427 1.90654 1.88513 1.89801 1.84590 2.30169 2.13556 2.14717 2.12812 2.00787 1.92309 2.25925 2.10085 2.03211 2.15761 2.09341 2.05304 2.11459 2.11555 2.05313 2.10417 2.12587 2.06196 2.10234 2.11888 2.03542 -0.17254 -2.22010 -0.10529 2.05853 -2.17229 3.05757 1.08468 -1.09337 -1.33719 0.73048 2.85615 0.78679 2.87620 -1.35339 2.55083 -1.59589 0.49394 -0.52928 1.60719 -2.58617 -3.09110 0.05865 0.00424 -3.12919 -0.06756 3.08220 3.12806 -0.00536 -3.12959 0.00393 -0.00092 3.14006 -1.68840 0.37877 2.49048 2.40631 -1.80971 0.30200 0.35113 2.41830 -1.75318 -2.59362 1.52013 -0.56303 1.73728 -0.43215 -2.51532 -0.40902 -2.57846 1.62156 -1.80826 2.38157 0.19958 0.33335 -1.76001 2.34118 2.41005 0.31670 -1.86530 -1.43907 2.79474 0.73306 0.63082 -1.41855 2.80296 2.82873 0.77936 -1.28232 -0.00220 3.13993 3.13219 -0.00886 -3.13862 0.01432 0.01227 -3.11797 -3.14072 0.00135 0.00021 -3.14090 3.13880 -0.00766 -0.01370 3.12303 -3.14082 0.00427 0.00029 -3.13780 -0.00190 3.13611 -3.13848 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000058 0.007409 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002862e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 20 16 20 21 10 13 11 28 12 29 14 32 10 15 16 16 17 11 22 12 23 13 24 14 25 26 27 17 18 19 20 30 21 31 21 1.7889 1.8104 1.8113 1.4466 1.5087 1.475 0.9903 1.46 0.9944 1.4611 0.9966 1.4889 1.4138 1.4061 1.3265 1.4129 1.551 1.1049 1.5612 1.1048 1.5527 1.102 1.5386 1.1057 1.1043 1.1092 1.4331 1.4078 1.4098 1.4087 1.0932 1.4061 1.0923 1.4247 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 11 12 14 10 10 15 16 4 4 4 8 8 11 5 5 5 10 10 12 6 6 6 11 11 13 4 4 4 12 12 14 7 7 7 13 13 26 8 8 17 1 1 8 9 9 15 15 15 20 17 17 21 2 2 18 3 3 19 4 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 29 32 15 16 16 17 8 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 17 18 18 8 9 9 15 19 19 20 30 30 21 31 31 18 21 21 19 20 20 111.2036 109.8888 110.4419 109.9253 121.8237 133.3075 104.8022 104.2255 112.5602 106.9727 108.2582 114.4384 105.4809 108.9556 103.2825 112.7416 111.2128 105.2137 113.5509 110.5535 112.0071 114.4414 104.752 104.3083 110.4639 110.9982 106.1524 108.594 106.1975 114.8606 111.1788 109.4227 114.1717 105.2307 111.3691 109.1729 108.0272 108.7283 105.7717 131.873 122.3541 123.0509 121.9366 115.0112 110.1882 129.4485 120.3632 116.447 123.6188 119.9312 117.6499 121.1528 121.1974 117.652 120.5537 121.7937 118.1609 120.45 121.3888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 10 10 10 28 28 28 29 29 29 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 17 17 16 16 4 4 4 8 8 8 22 22 22 5 5 5 10 10 10 23 23 23 6 6 6 11 11 11 24 24 24 4 4 4 12 12 12 25 25 25 8 8 18 18 8 8 17 17 9 9 15 15 15 15 30 30 17 17 31 31 2 2 18 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 11 22 12 14 25 10 12 23 11 13 24 13 26 27 4 11 22 4 11 22 17 18 17 18 1 9 1 9 1 8 15 19 5 12 23 5 12 23 5 12 23 6 13 24 6 13 24 6 13 24 4 14 25 4 14 25 4 14 25 7 26 27 7 26 27 7 26 27 9 19 9 19 20 30 20 30 21 31 21 31 2 21 2 21 3 20 3 20 3 19 3 116.6271 -9.8996 -127.1786 -6.0612 117.9413 -124.473 175.3936 62.3574 -62.465 -76.3927 42.064 163.847 44.7135 164.4022 -77.9609 146.2254 -91.3627 28.3793 -30.3192 92.0927 -148.1653 -177.0825 3.328 0.3175 -179.2721 -3.7763 176.6165 179.26 -0.3472 -179.4004 0.2116 0.0099 179.9302 -96.6558 21.7573 142.7833 137.9431 -103.6438 17.3822 20.1634 138.5765 -100.3974 -148.6672 87.0241 -32.3097 99.4839 -24.8248 -144.1586 -23.4856 -147.7943 92.8719 -103.5756 136.4201 11.4906 19.156 -100.8484 134.2221 138.1272 18.1229 -106.8066 -82.3683 160.1851 42.109 36.2761 -81.1706 160.7533 162.1202 44.6735 -73.4026 -0.2141 179.8573 179.4241 -0.5045 -179.7776 0.8513 0.69 -178.6811 -179.892 0.1213 0.0212 -179.9654 179.8405 -0.4271 -0.7638 178.9686 -179.9723 0.2346 0.0144 -179.7788 -0.0912 179.6972 -179.816 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.49839999999983 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.848182 0.000000 7.808251 3.057629 0.000000 2.821277 7.074173 8.099655 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0.90879 0.93100 0.82001 0.03967 0.15232 0.21779 1.17431 0.81405 0.74971 0.53688 0.91853 0.93175 0.79030 0.10039 0.09014 0.19233 1.17431 0.81391 0.74375 0.63875 0.92257 0.83200 0.85840 -0.00294 -0.08570 0.22756 1.17430 0.81394 0.74448 0.62202 0.80470 0.94328 0.86970 -0.05591 -0.03081 0.23612 0.50510 0.22118 0.51045 0.20014 0.50168 0.18739 0.51084 0.22638 0.51386 0.26302 0.51071 0.26579 0.48370 0.14662 0.48737 0.17524 0.51085 0.20646 0.50715 0.20961 0.47871 0.15596 1.9709 -1.4190 1.0711 2.6543 -159.7784 -148.2597 -141.5240 1.8589 -1.0353 -2.4417 -9.9244 1.5944 8.3300 1.8589 -1.0353 -2.4417 112.3736 -44.1976 18.2873 38.0967 43.3718 -29.1965 54.3387 -30.6687 14.9145 -23.6490 -9327.9770 -2192.7468 -753.9419 -4.2179 290.8531 -53.4627 255.8037 396.5210 218.5507 -1909.9767 -1595.8611 -464.8110 4.4016 136.5342 -92.3917 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 0 342.49839999999983 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.025913 0.000000 7.966774 3.263003 0.000000 3.143224 7.071052 8.242435 0.000000 5.462277 6.116059 8.192028 3.127571 0.000000 3.364397 8.308829 9.154938 3.377751 3.741995 0.000000 5.938612 8.612427 10.579948 3.188945 2.850843 4.298839 0.000000 2.814428 5.335333 5.978353 2.441792 3.614864 3.726499 5.178281 0.000000 2.733204 6.005770 5.319845 4.343141 5.847221 4.946914 7.328473 2.305223 0.000000 3.429379 5.780044 7.073817 1.446623 2.373268 3.326588 3.723061 1.488929 3.761515 0.000000 4.096596 6.241205 7.749080 2.410009 1.475019 2.505384 3.333197 2.556010 4.645458 1.550969 0.000000 3.796328 7.773644 9.063624 2.447549 2.528508 1.459962 2.918254 3.421900 5.217079 2.472571 1.561180 0.000000 3.466222 8.191831 9.420473 1.508717 3.198045 2.533432 2.518615 3.489179 5.261271 2.438796 2.458927 1.552702 0.000000 4.903365 8.975925 10.545772 2.474676 3.544821 3.776814 1.461128 4.768181 6.680505 3.485986 3.422955 2.605199 1.538640 0.000000 3.967263 4.058808 4.598047 3.698197 4.202632 4.890442 6.213208 1.413804 2.333997 2.536883 3.433577 4.607589 4.824069 6.003471 0.000000 1.788898 6.278906 6.233148 3.085805 4.833074 3.839251 6.064069 1.406109 1.326529 2.658215 3.567299 3.984451 3.936888 5.366602 2.234225 0.000000 3.899111 4.613027 4.073880 4.633918 5.536585 5.500035 7.421366 2.270237 1.412897 3.699665 4.580204 5.535395 5.713783 7.026160 1.433083 2.162662 0.000000 5.316970 2.762073 4.138482 4.449229 4.132375 5.755261 6.455886 2.576424 3.671195 3.146821 3.830114 5.259817 5.579780 6.545278 1.407837 3.627127 2.488998 0.000000 5.229093 4.133353 2.768031 5.971732 6.588082 6.793486 8.668764 3.611359 2.552478 4.961342 5.774115 6.846431 7.090298 8.365445 2.466544 3.546784 1.409817 2.899267 0.000000 6.325500 1.810418 2.815383 5.804861 5.445665 6.980350 7.845808 3.772045 4.197798 4.535504 5.177257 6.606042 6.962266 7.949892 2.394321 4.550116 2.802618 1.408650 2.468577 0.000000 6.291715 2.816010 1.811309 6.443535 6.527975 7.426874 8.833576 4.170961 3.771154 5.274791 6.000256 7.287501 7.609714 8.750337 2.786756 4.521515 2.409279 2.475672 1.406110 1.424737 0.000000 4.391449 5.129223 6.799675 2.077301 2.322375 4.346810 3.851615 2.077509 4.310425 1.104937 2.177096 3.332095 3.214313 3.900327 2.593021 3.403740 3.931492 2.736736 5.014269 4.116816 5.063907 0.000000 4.267281 5.919340 7.247418 3.317015 2.139036 2.562125 4.356332 2.654540 4.416998 2.235022 1.104778 2.206554 3.377782 4.460567 3.253042 3.545792 4.264998 3.626000 5.349013 4.831301 5.564520 2.833452 0.000000 4.843510 8.383271 9.904185 3.314076 2.622221 2.040902 2.593450 4.444684 6.289440 3.368955 2.203339 1.102010 2.202637 2.647370 5.543247 5.076753 6.542114 6.033402 7.811455 7.375142 8.155961 4.048937 2.773481 0.000000 2.959005 8.929237 9.840960 2.104633 4.249653 2.584222 3.432674 3.869588 5.224972 3.169365 3.315604 2.207706 1.105702 2.172892 5.276694 3.922066 5.933389 6.227942 7.341369 7.559622 8.037701 4.055464 4.065121 2.871167 0.000000 5.350652 9.992028 11.498736 3.408070 4.350511 3.937703 2.049915 5.630107 7.404189 4.429315 4.167547 3.024068 2.168630 1.104304 6.922356 6.077742 7.872025 7.530548 9.239995 8.936076 9.694087 4.946720 5.111183 2.817330 2.403490 0.000000 5.075705 9.133772 10.658524 2.550106 4.203397 4.636965 2.132192 4.986461 6.816407 3.779078 4.119650 3.511060 2.157313 1.109184 6.187381 5.540485 7.170505 6.733827 8.489663 8.107731 8.882621 4.038333 5.193316 3.716012 2.575292 1.798984 0.000000 6.093088 6.691360 8.837115 3.931715 0.990329 3.845713 3.009235 4.433875 6.581363 3.263357 2.037232 2.744169 3.682818 3.892457 5.003944 5.574656 6.293239 4.892023 7.312063 6.135631 7.223745 3.308111 2.435708 2.462153 4.698015 4.508357 4.702118 0.000000 2.416622 8.204062 8.744987 3.185244 4.232536 0.994416 4.809787 3.281995 4.172665 3.210449 2.837546 2.033338 2.629034 4.068055 4.499198 3.082688 4.911107 5.553112 6.235772 6.728267 7.018194 4.305363 2.874424 2.875894 2.412995 4.306566 4.749323 4.522162 0.000000 5.773136 2.870387 4.986614 4.300554 3.413621 5.731562 5.810400 2.960230 4.542905 2.987732 3.488220 5.006009 5.352008 6.114112 2.209332 4.238024 3.496579 1.093154 3.991931 2.171623 3.460275 2.316948 3.434114 5.635450 6.154460 7.122501 6.331091 4.156965 5.697524 0.000000 5.603816 4.998039 2.903363 6.785619 7.595897 7.446717 9.600165 4.454112 2.876868 5.877635 6.689976 7.648848 7.867190 9.199087 3.464198 4.093163 2.184947 3.991556 1.092300 3.462743 2.182066 6.014840 6.229697 8.642157 8.000409 10.030093 9.304325 8.304545 6.805466 5.084135 0.000000 5.789501 7.648327 9.718247 2.858912 2.072505 4.326093 0.996564 4.578819 6.823655 3.090393 2.790203 2.867913 2.624456 2.029903 5.472636 5.625475 6.757038 5.581676 7.938688 6.952683 8.001584 3.024337 3.821576 2.747456 3.682576 2.882337 2.530349 2.434195 4.784068 4.876319 8.912162 0.000000 0.4348990 0.1286909 0.1060104 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= 240 240 240 241 241 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 64017 LenC2= 10693 LenP2D= 33481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2252.67811479264 -2252.51093409254 0.167180700105 -2252.93914993857 -0.428215846033 -2252.92226664359 0.016883294982 -2253.03910476545 -0.116838121862 -2253.04481619885 -0.005711433397 -2253.04534283199 -0.000526633145 -2253.04548535145 -0.000142519454 -2253.04549078829 -0.000005436838 -2253.04536258340 0.000128204882 -2253.04536573543 -0.000003152030 -2253.04536433201 0.000001403427 -2253.04536612869 -0.000001796685 -2253.04536617502 -0.000000046333 -2253.04536617577 -0.000000000749 -2253.04536617599 -0.000000000216 -2253.04536617606 -0.000000000067 -2253.04536617610 -0.000000000040 -2253.04536618 18 2.246395206381e+03 -9.652314816058e+03 2.986656147397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75427103e-01 -5.58270410e-01 4.21421514e-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 30 31 32 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033894415 0.032148573 -0.009849318 -0.018549844 -0.044012478 0.013331187 -0.049728079 0.004057599 0.007301683 -0.006002966 -0.004891186 -0.009262377 -0.001733694 -0.029841470 0.005022289 0.004668553 0.028211283 0.019913573 0.001729244 -0.024506541 0.012324630 -0.017087024 0.005220357 -0.003434194 0.005672282 0.001986119 -0.001771709 -0.010169071 0.005845547 -0.000699466 -0.000162913 -0.002906438 -0.007268143 0.006570359 -0.004204839 0.001165139 0.013738995 -0.000865423 -0.012097489 0.016214380 0.007763347 -0.006893354 0.003447156 0.009436986 -0.001355592 -0.047152345 -0.033401827 0.015161016 0.015641832 -0.003092075 -0.001784962 0.019220996 0.002617756 -0.003995078 0.009902437 0.013691987 -0.004914265 0.006652596 0.026145108 -0.007502070 0.027647462 -0.005086031 -0.003416650 -0.002883171 0.007281277 0.011188038 0.001779266 0.004245996 -0.004470085 -0.010956189 0.000885903 -0.009296041 0.004049495 -0.003874304 0.005334352 -0.003932523 0.003351993 -0.003017093 -0.000268838 0.007260748 -0.002300390 0.002442494 -0.002444873 0.001710910 -0.002575959 0.004592029 -0.003808662 -0.000241386 -0.003660007 0.001308760 -0.000923310 -0.000567963 0.000352945 -0.000904650 -0.001387155 0.003022415 0.049728079 0.013898692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2253.07550687308 -2253.07569218768 -0.000185314604 -2253.07568833720 0.000003850475 -2253.07569476948 -0.000006432278 -2253.07589713473 -0.000202365249 -2253.07589881654 -0.000001681809 -2253.07589740048 0.000001416055 -2253.07590070675 -0.000003306270 -2253.07590074074 -0.000000033981 -2253.07590074118 -0.000000000444 -2253.07590074134 -0.000000000160 -2253.07590074134 0.000000000000 -2253.07590074135 -0.000000000009 -2253.07590074 13 2.245360849498e+03 -9.583077243186e+03 2.952421053183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74386 1.22398 0.97533 1.00861 1.10321 0.90753 1.78889 1.79704 1.80106 0.22768 0.22719 0.22734 0.75367 0.85666 0.90217 0.66700 0.82217 0.92949 0.74384 1.22400 0.97489 1.00978 1.09373 0.92239 1.79965 1.78657 1.80105 0.22728 0.22857 0.22780 0.88705 0.71781 0.89791 0.87436 0.64415 0.94022 0.74384 1.22400 0.97484 1.00992 1.09323 0.92264 1.78126 1.80378 1.80224 0.22898 0.22699 0.22771 0.65010 0.93939 0.91305 0.54868 0.94996 0.96180 1.13242 0.85929 0.94743 0.92451 0.95200 1.32563 1.12615 0.17892 0.43975 0.36484 1.13234 0.85948 0.94263 0.92266 1.27572 1.01039 1.15426 0.48056 0.31192 0.37586 1.13234 0.85944 0.94580 0.91285 1.27843 0.97228 1.18967 0.47379 0.22722 0.43251 1.13233 0.85952 0.94425 0.90376 1.10485 1.08108 1.25748 0.33462 0.35055 0.48630 1.15921 0.83095 0.82490 0.71931 0.97794 0.96117 1.14203 0.10571 0.03759 0.40472 1.15981 0.83025 0.88871 0.77279 0.90462 1.10584 0.89992 -0.10899 0.24940 0.27230 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0.51181 0.20240 0.51198 0.23198 0.51307 0.26965 0.51024 0.26669 0.48048 0.15056 0.48021 0.18343 0.50743 0.20963 0.50619 0.20778 0.47372 0.15880 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.037123 -0.001050 -0.002425 -0.250931 -0.465817 -0.424321 -0.454737 -0.163528 0.025374 -0.111185 -0.158630 -0.169712 -0.145258 -0.331378 0.343389 -0.162410 0.018733 -0.314138 -0.294068 -0.086032 -0.081591 0.277497 0.291152 0.285791 0.256044 0.217282 0.223068 0.368954 0.336357 0.282935 0.286026 0.367483 0.00000 9.96010431e-01 -2.39003136e-01 3.37840179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5316 -0.6075 0.8587 2.7414 -156.5274 -151.4390 -143.8548 2.5280 0.4880 -4.3223 -5.9203 -0.8319 6.7522 2.5280 0.4880 -4.3223 165.0659 -36.9342 13.8005 31.2385 53.4708 -24.1148 57.4337 -28.4059 13.4126 -29.5680 -9393.5463 -2392.8502 -725.7565 10.8644 342.7353 -13.2961 236.7495 410.9242 215.6795 -2009.3751 -1617.6663 -501.9646 -16.5722 147.1844 -88.1799 0 -2253.0759007 3.448E-9 1.186E-4 -4.4016132,-0.618508,5.0201212,1.8795181,0.36278,-3.2135013 C01 [X(C12H11Cl3N2O4)] 0.9960104 -0.2390031 0.3378402 @ 0.000151129 0.000039303 0.000004984 0.000055038 0.000088018 -0.000020799 0.000103147 0.000026635 -0.000021919 -0.000346867 0.000038564 0.000060040 -0.000088690 -0.000047909 0.000117804 -0.000190393 -0.000037854 -0.000052809 -0.000106877 0.000127559 0.000101581 0.000191826 0.000304042 -0.000025379 0.000220854 0.000126144 -0.000078648 0.000287304 -0.000110780 -0.000193694 -0.000004309 0.000053293 0.000080717 0.000035382 -0.000041964 -0.000211511 0.000316327 -0.000049026 0.000335021 -0.000031494 0.000012556 -0.000042302 -0.000233024 -0.000093798 -0.000049388 -0.000315315 -0.000263626 0.000015846 -0.000088036 -0.000135130 0.000110563 0.000083588 -0.000051322 0.000000536 -0.000016231 0.000142109 -0.000020292 -0.000217226 0.000090335 0.000010787 0.000001497 -0.000234018 0.000053602 -0.000022171 0.000012184 0.000040735 0.000057119 0.000013018 -0.000015416 -0.000005559 -0.000004575 -0.000030123 -0.000053961 -0.000009696 -0.000057473 0.000021241 -0.000067696 -0.000008154 -0.000045817 0.000027474 0.000013118 0.000023361 -0.000007460 -0.000072080 0.000099128 0.000013440 0.000006992 0.000001621 0.000033571 0.000006201 0.000030724 -0.000002523 0.000001729 0.000086684 0.000009131 -0.000060270 342.49839999999983 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000286683 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H11Cl3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.49839999999983 0 1 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4526.inp" -scrdir="/scratch/" chk=000286683-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286683 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 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000120 0.088655 0.029332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.2195040566 256 584 256 90 90 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 32 32 32 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 0 342.49839999999983 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.025912 0.000000 7.966774 3.263002 0.000000 3.143223 7.071051 8.242435 0.000000 5.462277 6.116058 8.192028 3.127570 0.000000 3.364396 8.308829 9.154938 3.377751 3.741996 0.000000 5.938612 8.612428 10.579949 3.188946 2.850844 4.298840 0.000000 2.814427 5.335333 5.978353 2.441792 3.614864 3.726498 5.178281 0.000000 2.733203 6.005770 5.319846 4.343140 5.847220 4.946914 7.328474 2.305223 0.000000 3.429379 5.780044 7.073817 1.446623 2.373268 3.326588 3.723062 1.488929 3.761514 0.000000 4.096596 6.241204 7.749079 2.410009 1.475018 2.505385 3.333198 2.556010 4.645458 1.550969 0.000000 3.796328 7.773644 9.063624 2.447549 2.528507 1.459963 2.918254 3.421899 5.217079 2.472571 1.561180 0.000000 3.466222 8.191830 9.420473 1.508717 3.198045 2.533432 2.518615 3.489179 5.261271 2.438796 2.458927 1.552702 0.000000 4.903365 8.975925 10.545772 2.474677 3.544820 3.776814 1.461128 4.768181 6.680504 3.485986 3.422955 2.605199 1.538640 0.000000 3.967263 4.058809 4.598047 3.698196 4.202631 4.890442 6.213208 1.413803 2.333997 2.536882 3.433576 4.607589 4.824068 6.003471 0.000000 1.788898 6.278906 6.233148 3.085805 4.833075 3.839251 6.064069 1.406109 1.326528 2.658215 3.567299 3.984452 3.936888 5.366603 2.234225 0.000000 3.899111 4.613026 4.073880 4.633918 5.536585 5.500034 7.421367 2.270237 1.412898 3.699664 4.580204 5.535395 5.713783 7.026161 1.433083 2.162662 0.000000 5.316970 2.762072 4.138482 4.449229 4.132375 5.755262 6.455887 2.576424 3.671196 3.146821 3.830114 5.259817 5.579780 6.545278 1.407838 3.627127 2.488998 0.000000 5.229093 4.133353 2.768032 5.971731 6.588082 6.793486 8.668764 3.611359 2.552478 4.961341 5.774115 6.846431 7.090298 8.365445 2.466544 3.546783 1.409816 2.899267 0.000000 6.325500 1.810417 2.815383 5.804861 5.445665 6.980350 7.845809 3.772046 4.197799 4.535504 5.177257 6.606042 6.962266 7.949892 2.394321 4.550116 2.802618 1.408650 2.468577 0.000000 6.291715 2.816009 1.811309 6.443534 6.527974 7.426874 8.833577 4.170960 3.771155 5.274791 6.000256 7.287500 7.609714 8.750337 2.786756 4.521515 2.409278 2.475672 1.406110 1.424737 0.000000 4.391449 5.129223 6.799675 2.077300 2.322374 4.346809 3.851615 2.077509 4.310425 1.104937 2.177095 3.332095 3.214312 3.900327 2.593021 3.403741 3.931493 2.736737 5.014269 4.116816 5.063907 0.000000 4.267281 5.919340 7.247418 3.317015 2.139036 2.562125 4.356332 2.654540 4.416998 2.235022 1.104778 2.206553 3.377782 4.460567 3.253042 3.545792 4.264998 3.626001 5.349013 4.831302 5.564521 2.833452 0.000000 4.843510 8.383271 9.904185 3.314076 2.622222 2.040902 2.593451 4.444684 6.289440 3.368955 2.203339 1.102010 2.202637 2.647370 5.543247 5.076754 6.542114 6.033402 7.811455 7.375142 8.155961 4.048937 2.773481 0.000000 2.959005 8.929237 9.840961 2.104633 4.249653 2.584221 3.432674 3.869588 5.224972 3.169365 3.315604 2.207707 1.105703 2.172892 5.276694 3.922066 5.933389 6.227942 7.341368 7.559622 8.037701 4.055464 4.065121 2.871167 0.000000 5.350652 9.992028 11.498736 3.408070 4.350511 3.937703 2.049914 5.630107 7.404189 4.429315 4.167547 3.024068 2.168630 1.104304 6.922355 6.077743 7.872025 7.530548 9.239994 8.936076 9.694087 4.946720 5.111183 2.817330 2.403491 0.000000 5.075705 9.133772 10.658524 2.550107 4.203397 4.636965 2.132191 4.986461 6.816406 3.779079 4.119650 3.511060 2.157313 1.109184 6.187381 5.540486 7.170506 6.733827 8.489663 8.107731 8.882620 4.038333 5.193315 3.716012 2.575293 1.798985 0.000000 6.093088 6.691360 8.837115 3.931715 0.990330 3.845713 3.009236 4.433875 6.581363 3.263357 2.037232 2.744168 3.682817 3.892457 5.003944 5.574657 6.293239 4.892023 7.312063 6.135631 7.223745 3.308110 2.435707 2.462152 4.698015 4.508356 4.702118 0.000000 2.416622 8.204061 8.744987 3.185244 4.232536 0.994415 4.809788 3.281995 4.172665 3.210449 2.837546 2.033338 2.629034 4.068055 4.499198 3.082688 4.911107 5.553113 6.235772 6.728267 7.018194 4.305363 2.874424 2.875894 2.412994 4.306566 4.749323 4.522161 0.000000 5.773136 2.870386 4.986614 4.300554 3.413621 5.731562 5.810401 2.960230 4.542905 2.987732 3.488220 5.006009 5.352008 6.114112 2.209332 4.238025 3.496579 1.093153 3.991931 2.171623 3.460275 2.316948 3.434114 5.635450 6.154461 7.122501 6.331091 4.156965 5.697524 0.000000 5.603816 4.998039 2.903363 6.785618 7.595896 7.446717 9.600165 4.454111 2.876868 5.877634 6.689975 7.648847 7.867190 9.199087 3.464198 4.093162 2.184947 3.991556 1.092300 3.462742 2.182066 6.014840 6.229697 8.642156 8.000409 10.030092 9.304325 8.304545 6.805466 5.084134 0.000000 5.789500 7.648327 9.718247 2.858912 2.072505 4.326094 0.996565 4.578819 6.823655 3.090393 2.790203 2.867913 2.624456 2.029903 5.472635 5.625476 6.757038 5.581676 7.938688 6.952683 8.001584 3.024336 3.821576 2.747457 3.682576 2.882337 2.530348 2.434195 4.784068 4.876320 8.912162 0.000000 C12H11Cl3N2O4 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 0 342.49839999999983 AuxInfo=1/0/N:19,18,14,21,20,17,15,13,12,11,10,16,3,2,1,9,8,7,6,5,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,12.3,16.2/rA:32ClClClOOOONN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4s8;s5s10;s6s11;s4s12;s7s13;s8;s1s8s9;s9s15;s15;s17;s2s18;s3s19s20;s10;s11;s12;s13;s14;s14;s5;s6;s18;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4348991 0.1286909 0.1060104 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= 12880 NPrTT= 64017 LenC2= 10693 LenP2D= 33481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.98D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 240 241 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2252.73344413919 -2251.97348732911 0.759956810080 -2252.85678075515 -0.883293426044 -2253.03898068663 -0.182199931472 -2253.06110935476 -0.022128668132 -2253.07399879683 -0.012889442074 -2253.07555018386 -0.001551387025 -2253.07576760120 -0.000217417347 -2253.07579419881 -0.000026597610 -2253.07579753259 -0.000003333780 -2253.07595856366 -0.000161031066 -2253.07595991284 -0.000001349182 -2253.07595959537 0.000000317476 -2253.07596242733 -0.000002831968 -2253.07596262697 -0.000000199636 -2253.07596263123 -0.000000004262 -2253.07596263121 0.000000000020 -2253.07596263135 -0.000000000143 -2253.07596263136 -0.000000000006 -2253.07596263 19 2.245360690079e+03 -9.583077409253e+03 2.952421252486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652604 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= 740000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.51D-14 1.01D-09 XBig12= 4.75D+02 1.21D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.51D-14 1.01D-09 XBig12= 1.15D+02 1.90D+00. 96 vectors produced by pass 2 Test12= 1.51D-14 1.01D-09 XBig12= 8.58D-01 1.59D-01. 96 vectors produced by pass 3 Test12= 1.51D-14 1.01D-09 XBig12= 1.77D-03 6.45D-03. 87 vectors produced by pass 4 Test12= 1.51D-14 1.01D-09 XBig12= 5.76D-07 7.03D-05. 16 vectors produced by pass 5 Test12= 1.51D-14 1.01D-09 XBig12= 9.66D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.01D-09 XBig12= 2.69D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.951 20.657 187.275 -5.100 -0.472 98.230 458.707 50.287 374.849 -10.924 1.780 159.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3881.300S 2018-04-16T07:56:17.000+02:00 -100.75926 -100.72361 -100.71954 -18.81686 -18.81053 -18.78929 -18.76562 -14.10263 -14.03221 -10.04782 -10.03890 -10.00212 -9.99809 -9.99387 -9.99228 -9.98683 -9.98554 -9.97041 -9.96310 -9.95480 -9.94634 -9.23818 -9.20253 -9.19844 -7.06431 -7.05049 -7.04904 -7.02874 -7.02469 -7.01442 -7.01384 -7.01030 -7.00977 -1.00942 -0.98451 -0.97297 -0.95858 -0.93460 -0.86446 -0.84964 -0.82932 -0.79304 -0.77468 -0.73820 -0.73504 -0.70682 -0.68137 -0.65468 -0.61017 -0.59871 -0.58442 -0.57760 -0.54967 -0.53381 -0.51243 -0.48670 -0.48450 -0.47140 -0.47038 -0.46305 -0.44576 -0.44541 -0.43977 -0.43080 -0.41930 -0.41319 -0.39974 -0.38556 -0.38161 -0.37978 -0.37295 -0.36822 -0.35582 -0.34025 -0.33213 -0.32216 -0.31740 -0.30469 -0.29631 -0.29586 -0.29558 -0.28675 -0.28277 -0.27458 -0.26441 -0.25724 -0.24905 -0.23295 -0.23012 -0.22770 -0.08988 -0.06461 -0.05792 -0.04857 -0.03284 -0.01694 -0.00056 0.00942 0.02479 0.04520 0.05636 0.06323 0.07018 0.07634 0.08932 0.10156 0.10661 0.11215 0.11958 0.12893 0.13178 0.13652 0.14623 0.14991 0.15654 0.16553 0.16894 0.18211 0.19842 0.20616 0.21437 0.22798 0.23447 0.24366 0.25343 0.26899 0.27003 0.27476 0.28680 0.29452 0.29807 0.30421 0.30955 0.32028 0.32475 0.32997 0.33587 0.34061 0.34520 0.35001 0.35306 0.36126 0.36691 0.37349 0.38238 0.38455 0.39077 0.39786 0.40179 0.41413 0.42647 0.43329 0.44885 0.46606 0.47371 0.48200 0.49214 0.50574 0.51534 0.52619 0.55929 0.57335 0.57709 0.59938 0.60257 0.60755 0.61451 0.62255 0.63321 0.64354 0.65218 0.66421 0.67088 0.68788 0.69226 0.70169 0.70599 0.71872 0.73173 0.75608 0.76316 0.78561 0.80032 0.82965 0.84712 0.85250 0.86438 0.87329 0.87828 0.89195 0.90254 0.91232 0.93779 0.94732 0.95891 0.96333 0.97719 0.99518 1.00384 1.02560 1.04386 1.05712 1.06899 1.07540 1.09609 1.09882 1.11496 1.13703 1.14833 1.16693 1.17133 1.20165 1.26065 1.27905 1.31367 1.35784 1.37780 1.44499 1.48605 1.62290 1.68631 1.70969 1.82890 5.84124 5.84247 5.85450 5.86265 5.87781 5.88311 5.90629 5.94060 5.94685 8.72827 8.86734 8.89631 22.24123 22.37464 22.41655 22.47421 22.49172 22.53737 22.55801 22.59515 22.60582 22.62566 22.66511 22.74735 31.47619 31.52337 41.45446 41.48362 41.49955 41.54162 217.62385 217.78549 217.81025 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 Cl Cl Cl O O O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.037321 -0.001069 -0.002400 -0.250800 -0.465797 -0.424291 -0.454762 -0.163375 0.025340 -0.111807 -0.158417 -0.169945 -0.145081 -0.331324 0.343447 -0.162704 0.018674 -0.314051 -0.294092 -0.085955 -0.081633 0.277643 0.291123 0.285825 0.256017 0.217263 0.223054 0.368960 0.336384 0.282925 0.286024 0.367503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O O O N N C C C C C C C C C C C C 0.037321 -0.001069 -0.002400 -0.250800 -0.096838 -0.087907 -0.087259 -0.163375 0.025340 0.165835 0.132706 0.115880 0.110935 0.108994 0.343447 -0.162704 0.018674 -0.031126 -0.008068 -0.085955 -0.081633 0.00000 9.45515438e-01 -3.83026544e-01 3.50133513e-01 2.76950887e+02 2.06571599e+01 1.87274616e+02 -5.10015918e+00 -4.71911534e-01 9.82304838e+01 -11.6027 -4.6191 -0.0024 -0.0020 -0.0014 3.8854 19.2598 37.2320 47.4048 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 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|A|A|A|A|A|A|A|A|A 18.4858 37.1643 47.3667 77.8136 91.3551 116.7145 126.3161 133.3017 158.8876 182.8019 185.1473 196.0905 207.0183 237.8780 263.9621 269.6962 292.5772 300.4694 323.7661 331.1873 353.1890 377.4866 402.9919 413.0576 422.4372 429.3676 475.0428 495.9941 530.7070 564.7272 609.4140 626.7416 637.5700 646.1036 690.6272 713.9404 733.8409 742.9958 782.4909 793.4396 851.2897 858.4061 871.5444 882.0885 922.2077 932.8435 941.8118 990.6254 1000.7353 1016.3936 1032.5376 1052.8409 1073.3486 1084.2766 1091.2560 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