Gaussian 09 GINC-KIMIK2031 CBGUSER 000239320 EM64L-G09RevD.01 5-Feb-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 328.5362999999998 0 1 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16535.inp" -scrdir="/scratch/" chk=000239320.chk nprocshared=4 mem=7GB #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 000239320 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 35 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 14 15 17 7 36 6 9 10 7 22 23 8 24 11 13 14 25 26 15 27 28 12 16 17 19 18 29 30 31 32 33 20 34 18 35 21 37 21 38 39 1.7932 1.7939 1.7277 1.439 0.9905 1.4926 1.4937 1.4957 1.552 1.1091 1.1138 1.5133 1.1158 1.4384 1.3767 1.5296 1.1134 1.114 1.5312 1.1125 1.113 1.4235 1.4318 1.4309 1.4301 1.4212 1.0957 1.107 1.1053 1.1063 1.1067 1.3724 1.089 1.3714 1.0904 1.3726 1.0913 1.4236 1.0895 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 6 6 9 5 5 5 7 7 22 4 4 4 6 6 8 7 7 11 5 5 5 14 14 25 5 5 5 15 15 27 8 8 12 11 11 17 8 8 18 1 1 1 9 9 30 2 2 2 10 10 32 11 11 20 3 3 12 13 13 17 12 12 21 16 16 21 19 19 20 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 9 10 10 7 22 23 22 23 23 6 8 24 8 24 24 11 13 13 14 25 26 25 26 26 15 27 28 27 28 28 12 16 16 17 19 19 18 29 29 9 30 31 30 31 31 10 32 33 32 33 33 20 34 34 12 18 18 17 35 35 21 37 37 21 38 38 20 39 39 108.5002 113.0293 112.4278 112.6583 107.8706 114.1187 109.834 110.532 108.1471 106.1987 109.0935 106.3506 107.3715 110.2762 111.7488 111.7785 120.0659 119.514 120.4194 108.1782 113.2347 110.6138 109.4876 109.6209 105.6637 106.8562 113.4635 110.5825 110.5316 109.501 105.9048 119.2034 122.3787 118.4175 117.9057 119.4725 122.6213 120.9046 120.0159 119.076 109.4059 107.1346 107.3608 112.1594 111.6936 108.8722 107.9544 108.0969 108.0598 111.9985 112.5864 107.9859 120.9471 118.9771 120.0684 119.0155 118.5192 122.4652 119.0862 119.3467 121.5671 120.5508 119.4067 120.0424 120.3837 120.8625 118.7533 120.2205 120.8624 118.9163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 36 36 36 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 22 22 22 23 23 23 4 4 6 6 24 24 7 7 13 13 7 7 11 11 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 12 12 11 11 19 19 11 11 17 17 8 8 29 29 11 11 34 34 3 3 12 12 12 12 37 37 16 16 38 38 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 6 8 24 7 22 23 7 22 23 14 25 26 14 25 26 15 27 28 15 27 28 4 8 24 4 8 24 4 8 24 11 13 11 13 11 13 12 16 12 16 18 29 18 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 17 19 17 19 20 34 20 34 3 18 3 18 21 37 21 37 17 35 17 35 21 38 21 38 13 35 13 35 20 39 20 39 19 39 19 39 62.4308 -178.6398 -58.8436 -84.7565 38.4811 157.5863 146.3191 -90.4432 28.662 138.8076 -99.6526 18.7333 -92.3867 29.1531 147.5389 -87.8672 34.2069 153.0302 143.0155 -94.9104 23.9129 -62.1317 -178.5848 56.4398 172.4724 56.0193 -68.9561 56.6083 -59.8449 175.1798 158.9127 -21.3935 -82.9359 96.758 42.0225 -138.2837 178.2482 -1.9676 -1.4429 178.3414 -178.9113 1.7767 0.7815 -178.5306 -70.043 48.691 171.2314 166.1324 -75.1337 47.4068 50.6517 169.3856 -68.0739 -179.9001 -61.0135 60.9075 56.2008 175.0873 -62.9917 -60.0989 58.7877 -179.2913 1.0183 -179.2267 -178.7745 0.9805 179.4266 -1.562 -0.7876 178.2238 179.9519 0.0498 0.2052 -179.697 -0.4389 179.6851 179.304 -0.572 0.2986 -179.7354 179.617 -0.417 0.0351 179.7503 -178.9656 0.7496 179.3768 -0.5883 -0.7206 179.3143 -0.3263 -179.9964 179.5489 -0.1211 0.5348 -179.7888 -179.1863 0.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 15225 NPrTT= 74412 LenC2= 12788 LenP2D= 39378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.72D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00301 0.00370 0.00395 0.00499 0.00576 0.00777 0.01077 0.01384 0.01445 0.01694 0.01703 0.01736 0.01912 0.01945 0.01979 0.02004 0.02073 0.02103 0.02108 0.02144 0.02183 0.02255 0.02281 0.04116 0.04393 0.04521 0.04825 0.05246 0.05442 0.05470 0.05515 0.05593 0.05700 0.05767 0.06129 0.08121 0.08980 0.09294 0.09400 0.12512 0.12654 0.13022 0.14057 0.15531 0.15937 0.16000 0.16000 0.16004 0.16007 0.16027 0.16061 0.16114 0.17229 0.18344 0.19025 0.20046 0.20798 0.21145 0.21858 0.22001 0.22116 0.22376 0.22550 0.22633 0.23001 0.24504 0.24919 0.25014 0.25285 0.25896 0.26448 0.26653 0.28445 0.29597 0.29918 0.30593 0.31985 0.32173 0.32225 0.32240 0.32322 0.32530 0.32702 0.32885 0.32942 0.32987 0.33155 0.33255 0.33529 0.33867 0.34491 0.34662 0.34778 0.34886 0.34937 0.35047 0.36575 0.37315 0.38678 0.38913 0.39903 0.40635 0.41306 0.41546 0.43976 0.48450 0.48594 0.49723 0.49927 0.50686 RFO step: Lambda=-5.97416496D-08. 1 2 3 0.00152213 0.00000142 0.00000000 0.00000162 0.00000127 0.00000127 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 R39 R40 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D94 D95 D96 D97 D98 3.57656 3.58136 3.46222 2.75965 1.88590 2.79337 2.77785 2.79544 2.95731 2.10219 2.08731 2.87698 2.10304 2.73047 2.64241 2.89471 2.11610 2.08802 2.90413 2.09842 2.08929 2.75216 2.71640 2.70875 2.70806 2.69585 2.06488 2.07987 2.08047 2.07849 2.07864 2.63800 2.06905 2.62663 2.06645 2.63649 2.06751 2.69976 2.07020 2.06960 1.84259 2.03026 2.02624 2.03506 1.94202 1.96188 1.88899 1.92329 1.87041 1.87327 1.89398 1.90192 1.90503 1.94040 1.90169 1.92036 2.11497 2.08025 2.08764 1.98989 1.95709 1.89580 1.85873 1.89619 1.86112 1.91396 1.95486 1.91729 1.91177 1.90287 1.86193 2.08858 2.14158 2.05299 2.05161 2.08639 2.14518 2.11915 2.06900 2.09484 1.93404 1.83415 1.84264 1.97351 1.94649 1.92538 1.90726 1.85287 1.84935 1.95615 1.96242 1.92923 2.12292 2.08402 2.07608 2.08652 2.05864 2.13801 2.08117 2.09904 2.10298 2.11066 2.06850 2.10402 2.09835 2.09576 2.08907 2.09496 2.09663 2.09157 0.94930 3.06460 -1.12101 -1.43923 0.72745 2.79326 2.34817 -1.76834 0.29748 2.54168 -1.62761 0.42473 -1.24902 0.86488 2.91722 -1.54197 0.58437 2.65021 2.24723 -1.90962 0.15622 -0.89081 -2.98224 1.18161 -3.07917 1.11258 -1.00675 1.17112 -0.92031 -3.03964 2.85274 -0.31675 -1.34374 1.76996 0.76464 -2.40485 3.09230 -0.05882 -0.02127 3.11080 -3.09762 0.06471 0.01651 -3.10434 -1.08551 0.96850 -3.13286 3.02996 -1.19921 0.98261 1.03121 3.08523 -1.01613 3.11391 -1.12038 1.06557 0.96198 3.01088 -1.08636 -1.06947 0.97943 -3.11781 0.00940 -3.13591 -3.12314 0.01472 -3.14158 -0.01990 -0.00933 3.11235 -3.13967 0.00771 0.00578 -3.13002 -0.00777 3.13762 3.12989 -0.00791 0.00041 -3.13922 3.12096 -0.01868 -0.00332 3.13271 -3.12509 0.01094 3.13446 -0.00909 -0.01283 3.12680 -0.00511 -3.13944 3.13261 -0.00172 0.01078 -3.13806 -3.12527 0.00908 0.00004 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00036 0.00015 0.00029 0.00022 -0.00008 0.00002 0.00005 -0.00005 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00006 0.00007 -0.00003 0.00003 0.00007 0.00002 0.00001 0.00010 -0.00001 -0.00010 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00023 0.00017 0.00000 0.00014 -0.00004 0.00002 -0.00004 0.00011 -0.00003 -0.00003 -0.00002 -0.00020 -0.00001 0.00023 0.00003 -0.00003 0.00004 -0.00004 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0.00000 0.00009 0.00008 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00008 0.00006 0.00004 0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00002 -0.00008 0.00000 -0.00016 0.00003 -0.00001 0.00006 -0.00002 0.00004 -0.00003 0.00000 -0.00002 -0.00004 -0.00005 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00018 0.00002 0.00004 0.00013 0.00000 -0.00005 -0.00003 0.00001 -0.00007 0.00006 -0.00014 -0.00002 0.00012 0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00006 0.00004 -0.00003 -0.00010 0.00005 -0.00002 0.00002 0.00000 0.00009 -0.00011 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00010 0.00017 0.00004 0.00001 0.00004 0.00008 0.00000 -0.00007 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00203 0.00212 0.00198 -0.00017 -0.00010 -0.00023 -0.00053 -0.00046 -0.00059 -0.00131 -0.00137 -0.00139 -0.00096 -0.00101 -0.00104 0.00033 0.00021 0.00025 -0.00009 -0.00021 -0.00016 -0.00043 -0.00038 -0.00042 -0.00051 -0.00045 -0.00049 -0.00042 -0.00036 -0.00040 0.00017 0.00012 0.00023 0.00018 0.00030 0.00026 0.00001 0.00014 0.00006 0.00019 -0.00008 -0.00003 -0.00012 -0.00008 -0.00033 -0.00047 -0.00036 -0.00034 -0.00049 -0.00038 -0.00029 -0.00044 -0.00033 -0.00027 -0.00021 -0.00034 -0.00022 -0.00016 -0.00028 -0.00015 -0.00008 -0.00021 0.00005 0.00009 -0.00008 -0.00004 -0.00009 -0.00005 0.00004 0.00008 -0.00003 -0.00009 -0.00007 -0.00014 0.00002 -0.00002 0.00006 0.00003 0.00008 0.00007 0.00004 0.00003 -0.00001 0.00001 -0.00006 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00005 -0.00004 0.00002 0.00040 0.00011 0.00028 0.00020 -0.00014 0.00000 -0.00003 -0.00005 -0.00021 0.00002 0.00000 0.00006 -0.00001 -0.00001 0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00010 0.00003 -0.00010 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00036 0.00002 0.00018 0.00009 0.00003 -0.00010 0.00009 -0.00002 -0.00010 0.00004 -0.00034 -0.00004 0.00035 0.00004 -0.00007 0.00002 -0.00005 0.00003 -0.00012 0.00008 0.00007 -0.00010 0.00013 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00011 0.00002 0.00001 0.00004 -0.00005 -0.00010 0.00001 0.00009 -0.00002 -0.00005 0.00008 0.00006 -0.00016 -0.00020 -0.00011 0.00025 0.00013 -0.00006 0.00003 0.00005 -0.00001 0.00012 -0.00011 0.00002 0.00001 -0.00003 -0.00005 -0.00010 0.00014 -0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00317 0.00342 0.00311 0.00061 0.00081 0.00064 -0.00029 -0.00009 -0.00026 -0.00242 -0.00258 -0.00256 -0.00157 -0.00173 -0.00171 0.00057 0.00063 0.00067 -0.00040 -0.00034 -0.00029 -0.00057 -0.00039 -0.00056 -0.00073 -0.00056 -0.00073 -0.00064 -0.00047 -0.00064 0.00056 0.00075 0.00061 0.00081 0.00085 0.00105 0.00031 0.00035 0.00011 0.00016 -0.00033 -0.00028 -0.00014 -0.00009 0.00027 0.00004 0.00033 0.00033 0.00010 0.00039 0.00038 0.00015 0.00044 -0.00038 -0.00039 -0.00046 -0.00043 -0.00045 -0.00052 -0.00041 -0.00042 -0.00049 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00007 -0.00007 -0.00010 -0.00007 -0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00005 -0.00001 3.57695 3.58147 3.46250 2.75986 1.88576 2.79337 2.77783 2.79539 2.95710 2.10221 2.08731 2.87704 2.10303 2.73046 2.64244 2.89477 2.11606 2.08801 2.90414 2.09842 2.08931 2.75226 2.71643 2.70865 2.70804 2.69584 2.06487 2.07985 2.08049 2.07849 2.07862 2.63801 2.06905 2.62663 2.06644 2.63650 2.06751 2.69975 2.07020 2.06960 1.84276 2.03062 2.02626 2.03524 1.94211 1.96191 1.88889 1.92338 1.87039 1.87316 1.89402 1.90158 1.90500 1.94075 1.90173 1.92029 2.11499 2.08020 2.08767 1.98976 1.95716 1.89587 1.85864 1.89632 1.86106 1.91399 1.95487 1.91730 1.91178 1.90276 1.86195 2.08859 2.14162 2.05294 2.05151 2.08640 2.14528 2.11913 2.06895 2.09492 1.93410 1.83399 1.84244 1.97340 1.94675 1.92551 1.90719 1.85290 1.84940 1.95614 1.96254 1.92911 2.12294 2.08403 2.07605 2.08647 2.05855 2.13815 2.08111 2.09909 2.10298 2.11067 2.06849 2.10402 2.09835 2.09571 2.08911 2.09497 2.09657 2.09162 0.95247 3.06802 -1.11790 -1.43862 0.72826 2.79390 2.34788 -1.76843 0.29721 2.53926 -1.63019 0.42217 -1.25059 0.86315 2.91551 -1.54140 0.58500 2.65088 2.24683 -1.90996 0.15592 -0.89138 -2.98263 1.18105 -3.07990 1.11203 -1.00747 1.17048 -0.92078 -3.04028 2.85330 -0.31600 -1.34313 1.77076 0.76549 -2.40380 3.09261 -0.05846 -0.02116 3.11095 -3.09796 0.06443 0.01637 -3.10442 -1.08524 0.96854 -3.13253 3.03029 -1.19911 0.98300 1.03159 3.08538 -1.01570 3.11353 -1.12077 1.06511 0.96155 3.01043 -1.08688 -1.06988 0.97900 -3.11830 0.00941 -3.13591 -3.12318 0.01469 -3.14159 -0.01987 -0.00929 3.11242 -3.13974 0.00761 0.00571 -3.13012 -0.00776 3.13760 3.12990 -0.00793 0.00046 -3.13916 3.12095 -0.01867 -0.00333 3.13273 -3.12513 0.01093 3.13451 -0.00906 -0.01276 3.12686 -0.00510 -3.13946 3.13265 -0.00170 0.01077 -3.13804 -3.12531 0.00906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.009295 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 14 15 17 7 36 6 9 10 7 22 23 8 24 11 13 14 25 26 15 27 28 12 16 17 19 18 29 30 31 32 33 20 34 18 35 21 37 21 38 39 1.8926 1.8952 1.8321 1.4603 0.998 1.4782 1.47 1.4793 1.5649 1.1124 1.1046 1.5224 1.1129 1.4449 1.3983 1.5318 1.1198 1.1049 1.5368 1.1104 1.1056 1.4564 1.4375 1.4334 1.433 1.4266 1.0927 1.1006 1.1009 1.0999 1.1 1.396 1.0949 1.39 1.0935 1.3952 1.0941 1.4287 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 6 6 9 5 5 5 7 7 22 4 4 4 6 6 8 7 7 11 5 5 5 14 14 25 5 5 5 15 15 27 8 8 12 11 11 17 8 8 18 1 1 1 9 9 30 2 2 2 10 10 32 11 11 20 3 3 12 13 13 17 12 12 21 16 16 21 19 19 20 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 9 10 10 7 22 23 22 23 23 6 8 24 8 24 24 11 13 13 14 25 26 25 26 26 15 27 28 27 28 28 12 16 16 17 19 19 18 29 29 9 30 31 30 31 31 10 32 33 32 33 33 20 34 34 12 18 18 17 35 35 21 37 37 21 38 38 20 39 39 105.5729 116.3255 116.0951 116.6001 111.2696 112.4076 108.2313 110.1963 107.1665 107.3302 108.517 108.9717 109.1504 111.1766 108.9586 110.0284 121.1787 119.1894 119.6127 114.012 112.1328 108.6212 106.4976 108.6435 106.6341 109.6617 112.005 109.8524 109.5362 109.0264 106.6809 119.6668 122.7036 117.6274 117.5484 119.5413 122.9099 121.4186 118.545 120.0257 110.8124 105.0889 105.5756 113.0736 111.5259 110.316 109.2778 106.1617 105.96 112.0791 112.4385 110.5365 121.6341 119.4055 118.9507 119.5486 117.9516 122.499 119.242 120.2661 120.4918 120.9317 118.5162 120.5517 120.2264 120.0781 119.6948 120.0326 120.1279 119.8382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 36 36 36 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 5 5 5 22 22 22 23 23 23 4 4 6 6 24 24 7 7 13 13 7 7 11 11 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 8 8 16 16 8 8 12 12 11 11 19 19 11 11 17 17 8 8 29 29 11 11 34 34 3 3 12 12 12 12 37 37 16 16 38 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 6 8 24 7 22 23 7 22 23 14 25 26 14 25 26 15 27 28 15 27 28 4 8 24 4 8 24 4 8 24 11 13 11 13 11 13 12 16 12 16 18 29 18 29 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 17 19 17 19 20 34 20 34 3 18 3 18 21 37 21 37 17 35 17 35 21 38 21 38 13 35 13 35 20 39 20 39 19 39 19 54.391 175.5884 -64.2292 -82.4617 41.6796 160.0423 134.5402 -101.3184 17.0442 145.6273 -93.2551 24.3353 -71.5637 49.5538 167.1442 -88.3483 33.4818 151.8456 128.7568 -109.4131 8.9507 -51.0397 -170.8699 67.7015 -176.4235 63.7463 -57.6823 67.1002 -52.7299 -174.1585 163.4501 -18.1486 -76.9904 101.411 43.8108 -137.7879 177.1757 -3.3699 -1.2189 178.2355 -177.4807 3.7078 0.946 -177.8654 -62.1954 55.4909 -179.4999 173.6039 -68.7098 56.2994 59.0843 176.7706 -58.2202 178.4139 -64.1929 61.0529 55.1174 172.5107 -62.2436 -61.2763 56.117 -178.6373 0.5388 -179.6746 -178.943 0.8436 -179.9993 -1.1402 -0.5344 178.3247 -179.89 0.4417 0.3311 -179.3372 -0.4454 179.7722 179.3293 -0.4531 0.0236 -179.8643 178.8177 -1.0702 -0.1901 179.4912 -179.0543 0.627 179.5914 -0.5209 -0.7353 179.1524 -0.2929 -179.8764 179.4851 -0.0985 0.6178 -179.7975 -179.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 328.5362999999998 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362762 0.000000 9.335165 10.489750 0.000000 3.535015 5.444932 6.572501 0.000000 3.154543 4.023201 8.168518 2.866273 0.000000 3.965808 4.745520 6.714374 2.437359 1.492595 0.000000 3.546036 5.808443 6.035295 1.439030 2.461373 1.552021 0.000000 4.931324 6.809211 4.522634 2.363645 3.806343 2.515256 1.513256 0.000000 2.716197 5.100122 8.865736 3.868828 1.493679 2.490633 3.196754 4.527201 0.000000 4.321924 2.693668 9.026701 3.899876 1.495678 2.483613 3.733792 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S 0.74381 1.22406 0.97373 1.01203 1.08261 0.91847 1.79840 1.80287 1.78725 0.22763 0.22744 0.22845 0.86818 0.92317 0.72795 0.86669 0.96359 0.62564 0.74381 1.22407 0.97365 1.01220 1.07961 0.92299 1.79512 1.79741 1.79615 0.22804 0.22788 0.22794 0.82544 0.85397 0.83862 0.79877 0.85773 0.82074 0.74381 1.22405 0.97437 1.00963 1.08718 0.91883 1.78563 1.80129 1.80221 0.22818 0.22707 0.22749 0.71125 0.90898 0.91523 0.58168 0.90088 0.95572 1.13229 0.85949 0.93878 0.92178 1.05734 1.19538 1.20608 0.27941 0.44615 0.43833 1.15945 0.83084 0.83008 0.77206 0.91582 0.90480 1.17460 0.07444 0.06148 0.39493 1.17437 0.81409 0.73410 0.65468 0.78593 0.93864 0.89840 0.05316 0.27494 0.14463 1.17438 0.81390 0.73804 0.62689 0.87410 0.87352 0.82104 0.07250 0.13285 0.06606 1.17431 0.81377 0.75303 0.39152 0.89536 0.91657 0.80279 -0.20677 -0.05255 0.17178 1.17436 0.81420 0.73404 0.61828 0.92118 0.79635 0.90711 0.18025 0.05244 0.15999 1.17438 0.81420 0.73603 0.62019 0.88113 0.86062 0.87873 0.15477 0.06244 0.15795 1.17431 0.81369 0.75108 0.48065 0.91245 0.91203 0.80087 -0.20646 -0.02675 0.19263 1.17429 0.81375 0.75212 0.41280 0.92257 0.89837 0.81132 -0.25922 -0.18668 0.15806 1.17434 0.81398 0.75094 0.56129 0.92356 0.92619 0.78124 0.12099 0.13118 0.22235 1.17439 0.81409 0.73308 0.76563 0.89968 0.97050 0.75535 0.14665 0.27692 0.06311 1.17440 0.81407 0.73513 0.76615 0.87848 0.85878 0.88380 0.21720 0.13198 0.15800 1.17433 0.81393 0.75187 0.53161 0.93881 0.90791 0.79016 0.18626 0.06499 0.23112 1.17434 0.81375 0.74382 0.71057 0.80355 0.93785 0.86137 0.00455 0.14051 0.25619 1.17433 0.81402 0.75001 0.51636 0.91277 0.92920 0.79375 0.00733 0.15311 0.20425 1.17435 0.81396 0.75230 0.54418 0.93940 0.91475 0.77567 0.16930 0.10243 0.21760 1.17437 0.81407 0.75357 0.52795 0.91310 0.93185 0.77910 -0.00636 0.16891 0.22209 1.17437 0.81411 0.75438 0.52644 0.91674 0.92515 0.78252 0.06328 0.05686 0.22719 0.51486 0.24335 0.51020 0.24157 0.51326 0.26103 0.51168 0.26001 0.51014 0.24875 0.51121 0.25072 0.51185 0.25685 0.50895 0.19937 0.50825 0.22226 0.50925 0.23001 0.50781 0.22518 0.50843 0.20967 0.52164 0.25331 0.51414 0.23086 0.47737 0.16294 0.51386 0.22775 0.51920 0.24989 0.51875 0.24624 -2.2822 3.6872 2.4534 4.9823 -148.0192 -140.9045 -153.6502 -8.4314 1.2342 8.8942 -0.4946 6.6201 -6.1255 -8.4314 1.2342 8.8942 90.8424 75.7158 25.2911 58.8180 112.4556 5.0537 38.2431 13.4991 6.4627 -17.2624 -10225.9341 -2713.6506 -1144.1568 -332.0477 316.5011 -211.4941 254.7480 95.1442 158.3680 -2217.3189 -1946.3421 -681.8456 227.0964 80.1191 -32.8654 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 0 0 328.5362999999998 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891132 0.000000 10.039804 10.419403 0.000000 3.543429 5.348942 6.774695 0.000000 3.251223 4.147240 8.314009 2.827580 0.000000 4.203280 4.919662 6.877184 2.456267 1.478188 0.000000 3.967039 5.867942 6.186591 1.460346 2.512449 1.564942 0.000000 5.430572 6.801133 4.666190 2.428165 3.847448 2.547190 1.522431 0.000000 2.826429 5.190845 9.188689 3.746324 1.469975 2.504616 3.261362 4.655861 0.000000 4.105790 2.806519 9.066292 3.752559 1.479281 2.509375 3.725710 4.889963 2.509266 0.000000 6.339872 7.926700 4.169773 3.774209 4.680886 3.299573 2.585192 1.444903 5.227149 5.794911 0.000000 7.738631 8.934658 2.828716 4.920194 6.022093 4.583916 3.913606 2.508366 6.652809 7.014638 1.456383 0.000000 6.166107 6.843477 4.107838 2.715001 4.667493 3.463496 2.519822 1.398306 5.702286 5.451831 2.457584 2.857256 0.000000 1.892632 5.361369 10.375834 4.276314 2.517908 3.785450 4.228492 5.730443 1.531813 3.182857 6.446286 7.892099 6.659401 0.000000 4.248082 1.895175 9.174112 3.538990 2.465732 3.278748 4.065719 5.149297 3.640088 1.536798 6.316501 7.443106 5.351320 3.916203 0.000000 6.198073 8.349102 5.302759 4.403777 4.652848 3.452244 3.012067 2.529503 4.806325 5.893353 1.437456 2.475664 3.789871 6.066783 6.702647 0.000000 8.223936 8.898410 1.832130 5.009001 6.529327 5.107850 4.355762 2.834562 7.386075 7.363144 2.471179 1.433409 2.429895 8.548019 7.518464 3.772924 0.000000 7.568252 7.963292 2.770554 4.132177 5.988581 4.683788 3.847298 2.463762 7.011060 6.710547 2.856278 2.475393 1.426583 8.042214 6.615798 4.292778 1.389954 0.000000 8.756165 10.118317 3.139966 6.218436 7.032444 5.614635 5.081245 3.813757 7.483167 8.057197 2.496543 1.433046 4.290109 8.779070 8.649025 2.829712 2.518013 3.794305 0.000000 7.419970 9.586630 5.453374 5.795047 5.894230 4.726002 4.407666 3.805974 5.903393 7.092114 2.473854 2.846829 4.931086 7.181093 8.002419 1.395969 4.279508 5.136835 2.445962 0.000000 8.625182 10.409699 4.531180 6.582671 6.983511 5.676596 5.281289 4.313798 7.172973 8.094019 2.869136 2.460797 5.135101 8.479345 8.894138 2.449033 3.786742 4.936100 1.395173 1.428651 0.000000 4.862777 5.691465 6.813500 3.422692 2.162450 1.112429 2.211014 2.835299 2.700575 3.142649 3.074652 4.332374 3.955103 4.179833 4.195599 2.870127 5.109327 4.983233 5.129840 3.973125 4.989669 0.000000 4.986055 4.427215 6.563033 2.727407 2.103973 1.104556 2.165516 2.696785 3.400549 2.514617 3.561137 4.612448 3.221266 4.602634 3.008287 4.027020 4.887455 4.336128 5.725712 5.250470 5.992835 1.785937 0.000000 3.570840 6.600967 6.693560 2.106512 2.823130 2.195263 1.112880 2.171827 3.044594 4.238753 2.790522 4.204278 3.340525 3.902890 4.743795 2.765204 4.880862 4.567186 5.186438 4.097517 5.150455 2.522203 3.083072 0.000000 3.797356 5.405150 9.725539 4.751096 2.157567 3.078402 4.119714 5.381576 1.119794 2.751260 5.774063 7.150812 6.471569 2.138832 4.136126 5.199190 7.971713 7.706784 7.848517 6.130800 7.417504 2.956821 3.858180 3.935736 0.000000 2.977172 6.146294 8.688731 3.670688 2.102133 2.542789 2.916405 4.212192 1.104933 3.423812 4.586203 6.031701 5.410457 2.156263 4.478045 3.990419 6.894170 6.660974 6.767178 5.038787 6.361743 2.519455 3.611186 2.377471 1.784150 0.000000 5.150112 2.928193 8.792003 4.325770 2.156918 2.649938 4.081203 4.986147 3.194949 1.110436 5.753374 6.847206 5.506235 4.127932 2.176268 5.880655 7.184009 6.621406 7.821117 6.981690 7.882259 3.043095 2.341802 4.710719 3.173106 3.996926 0.000000 4.131405 2.976674 10.114944 4.622720 2.126371 3.398922 4.598243 5.859202 2.534461 1.105604 6.691047 7.962748 6.504557 2.861544 2.166086 6.620473 8.397019 7.783372 8.937144 7.758574 8.852256 3.867043 3.563227 4.927854 2.499586 3.608319 1.777703 0.000000 5.823075 6.223449 4.958883 2.286157 4.542634 3.596131 2.689402 2.146963 5.690811 5.169199 3.442288 3.949730 1.092689 6.466342 4.778945 4.670945 3.419822 2.188408 5.382505 5.900793 6.200488 4.341150 3.260441 3.597429 6.537862 5.556764 5.336519 6.221026 0.000000 2.424447 4.655707 10.981385 4.715670 2.801460 4.242830 4.861836 6.362942 2.208915 2.925453 7.192823 8.610842 7.156663 1.100621 3.489725 6.925835 9.164088 8.554334 9.562192 8.073694 9.334079 4.739179 4.862254 4.734547 2.567545 3.099019 3.915957 2.335907 6.841657 0.000000 2.431682 6.351294 11.073767 5.184821 3.467424 4.619201 5.006790 6.467143 2.189996 4.163309 7.022479 8.477853 7.499722 1.100935 4.992892 6.447389 9.253695 8.853898 9.243595 7.429521 8.795101 4.825641 5.519986 4.488835 2.461887 2.501016 5.025247 3.713705 7.387490 1.806883 0.000000 3.559844 2.441695 9.737894 3.531133 2.781305 3.799670 4.301141 5.529606 3.680292 2.200507 6.758100 7.953139 5.745802 3.533291 1.099889 7.101481 8.037865 7.082563 9.185029 8.439432 9.399379 4.769821 3.763298 4.815651 4.323021 4.507860 3.104631 2.506518 5.083886 3.024472 4.597656 0.000000 4.655381 2.438858 8.266230 3.011963 2.761737 3.078085 3.644310 4.492684 4.137685 2.205023 5.743733 6.748661 4.473633 4.601972 1.099970 6.343839 6.666525 5.678289 8.024246 7.664583 8.421458 4.079314 2.562531 4.505902 4.740572 4.783469 2.560725 3.101557 3.830990 4.364049 5.697602 1.807906 0.000000 5.292978 7.862108 6.292610 4.050294 3.921922 2.967210 2.648899 2.768219 3.846461 5.256406 2.193302 3.472721 4.155750 5.064250 6.164387 1.094896 4.658529 4.945404 3.924279 2.151100 3.435638 2.383196 3.786767 2.134640 4.252529 2.954269 5.375807 5.870537 4.854326 5.969007 5.381531 6.474391 5.961695 0.000000 8.248009 8.242732 2.883985 4.734805 6.745017 5.520579 4.710935 3.449053 7.860726 7.329335 3.949747 3.463898 2.191678 8.818985 7.038348 5.386169 2.161074 1.093520 4.677287 6.203412 5.907273 5.919934 5.046673 5.489319 8.582857 7.587917 7.230971 8.422138 2.524566 9.253701 9.682946 7.492841 6.020768 6.023565 0.000000 2.666300 4.869573 7.741832 0.997976 2.340608 2.533141 1.977645 3.271026 3.140984 3.225442 4.522027 5.770128 3.689011 3.422617 3.004987 4.926080 5.958701 5.112449 7.009758 6.312944 7.240516 3.543184 2.949020 2.352165 4.194421 3.250561 4.006395 3.946064 3.221660 3.790020 4.375100 2.787648 2.765995 4.372634 5.706585 0.000000 9.782194 10.919052 2.654226 7.095042 8.028861 6.585222 6.044773 4.684064 8.543433 8.991110 3.480375 2.178909 4.918494 9.843782 9.517286 3.923757 2.744871 4.130600 1.094077 3.443462 2.166870 6.130790 6.591019 6.212695 8.902575 7.850089 8.701159 9.902770 5.995274 10.606288 10.328634 10.084363 8.828132 5.018323 4.829589 7.935448 0.000000 7.591331 10.056032 6.510976 6.449194 6.214651 5.223120 5.040105 4.690860 5.974002 7.431690 3.464275 3.942247 5.907211 7.205061 8.478155 2.163736 5.374894 6.206738 3.433651 1.095503 2.189018 4.366756 5.868639 4.563336 6.070744 5.058207 7.347223 7.968270 6.826136 8.138629 7.296839 8.877019 8.265689 2.475048 7.281010 6.840994 4.344042 0.000000 9.575661 11.402670 5.115351 7.665137 7.955474 6.682971 6.348211 5.408976 8.056102 9.053527 3.964276 3.453608 6.204787 9.365010 9.917432 3.436825 4.677601 5.911840 2.163287 2.190308 1.095184 5.922671 7.006599 6.162592 8.216893 7.220572 8.802387 9.768560 7.277945 10.239569 9.605023 10.436185 9.471437 4.331785 6.832382 8.302454 2.501022 2.516268 0.000000 0.3480211 0.1065491 0.0932762 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 249 249 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 74412 LenC2= 12681 LenP2D= 38879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2129.05750562819 -2129.12554738636 -0.068041758168 -2129.32739473700 -0.201847350641 -2129.33758482951 -0.010190092509 -2129.37518129570 -0.037596466187 -2129.37760143711 -0.002420141417 -2129.37773296576 -0.000131528645 -2129.37777384348 -0.000040877721 -2129.37777678686 -0.000002943377 -2129.37794825196 -0.000171465105 -2129.37794862137 -0.000000369413 -2129.37794849763 0.000000123740 -2129.37794878974 -0.000000292101 -2129.37794879936 -0.000000009624 -2129.37794879997 -0.000000000609 -2129.37794880004 -0.000000000073 -2129.37794880003 0.000000000007 -2129.37794880 17 2.122555203008e+03 -9.093499412446e+03 2.806487935876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.97872930e-01 1.45064350e+00 9.65257763e-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 33 34 35 36 37 38 39 17 17 17 8 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 1 1 1 1 1 1 1 1 1 0.011722035 -0.001112908 -0.033562765 -0.023316309 -0.023560321 0.018481350 0.044662946 -0.015639699 0.004358645 -0.009463308 -0.012009660 -0.011566615 0.004937203 0.005496509 0.023790114 -0.001439970 -0.000536953 -0.005694150 0.005646559 -0.001131357 0.000804582 -0.005405167 0.017992248 0.001213167 0.000211883 -0.002807179 -0.003958274 0.000027219 0.003875548 -0.009757554 -0.012973449 -0.000132867 -0.002229806 0.011649159 -0.002934212 0.001607290 0.001200198 -0.017464086 -0.004282317 -0.017565420 0.010145944 0.025880593 0.015717009 0.010790890 -0.016965939 -0.010777266 -0.009232095 -0.004856413 -0.019141292 0.016485155 0.001560790 -0.012615378 -0.008228637 -0.004922953 0.007182650 -0.013407258 -0.002749033 0.008396327 0.013067534 0.005880074 -0.002238377 0.015149393 0.004503932 -0.001690279 0.003434132 0.002185638 -0.001250624 0.004834610 -0.004382002 0.001654587 -0.001355753 0.007279793 -0.000995944 -0.002618138 0.000557141 -0.004342384 -0.003712452 -0.001151837 0.001673305 -0.000279959 -0.001135360 0.003316708 -0.002009817 -0.003673549 0.000462871 0.003435665 0.000235620 0.003580209 0.001611935 0.002452585 0.000712565 -0.001090272 -0.000153493 0.001572848 0.002061034 0.004024809 -0.001684329 0.003281606 0.001898068 -0.002998053 0.002173332 0.000179684 0.002382431 -0.001715655 -0.000002227 -0.001758518 0.002824322 0.002405630 0.001347574 -0.001534666 -0.000267758 -0.001989036 0.003854515 0.000594259 0.003588816 0.001999571 0.001418283 0.044662946 0.009751320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2129.39813690943 -2129.39815107850 -0.000014169068 -2129.39815087241 0.000000206089 -2129.39815126424 -0.000000391830 -2129.39815127022 -0.000000005976 -2129.39815127339 -0.000000003170 -2129.39815127390 -0.000000000515 -2129.39815127390 0.000000000000 -2129.39815127393 -0.000000000029 -2129.39815127 9 2.121687413978e+03 -9.023385031467e+03 2.771816844314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705590 -100.703162 -100.688441 -18.757271 -14.025244 -9.977725 -9.967204 -9.965050 -9.964830 -9.958920 -9.953037 -9.944109 -9.933774 -9.933160 -9.924021 -9.919134 -9.919083 -9.918664 -9.916543 -9.915082 -9.910497 -9.184148 -9.182189 -9.167073 -7.009685 -7.007779 -6.996542 -6.996119 -6.994291 -6.993995 -6.992651 -6.979346 -6.979101 -0.933402 -0.871854 -0.818662 -0.787792 -0.779333 -0.770786 -0.754723 -0.714303 -0.701135 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0.356990 0.368837 0.371361 0.379309 0.382108 0.384549 0.388282 0.395941 0.403825 0.406786 0.411679 0.417278 0.419385 0.427315 0.432230 0.442401 0.456995 0.464344 0.467650 0.487618 0.497101 0.515379 0.519583 0.549299 0.561501 0.575620 0.582444 0.591823 0.598443 0.604680 0.614932 0.631005 0.634125 0.647768 0.674761 0.685974 0.690450 0.695114 0.700317 0.702965 0.707180 0.716837 0.720351 0.756476 0.770429 0.789440 0.791330 0.804647 0.815627 0.844223 0.858526 0.869059 0.888240 0.891148 0.902706 0.916566 0.935939 0.939875 0.956155 0.968940 0.978171 0.987865 1.004272 1.008917 1.016996 1.041748 1.048926 1.065056 1.075147 1.099869 1.104885 1.120841 1.135192 1.142039 1.171540 1.180535 1.186005 1.194801 1.216057 1.231211 1.257556 1.281207 1.298937 1.314432 1.365331 1.410727 1.440299 1.469843 1.505231 1.767539 5.880020 5.894251 5.904332 5.905125 5.906757 5.916197 5.924527 5.937114 5.947113 8.657471 8.667129 8.846706 22.280018 22.452328 22.470030 22.485273 22.553795 22.564510 22.577149 22.591274 22.597164 22.610875 22.644327 22.664248 22.696141 22.725031 22.760502 22.793611 31.501941 41.551823 217.530796 217.541459 217.753243 137.017147 137.016863 137.017155 29.117668 22.049579 15.957583 15.954960 15.958441 15.958599 15.957612 15.958421 15.957390 15.953313 15.953408 15.953388 15.953717 15.954302 15.955526 15.955430 15.954266 15.953939 21.398480 21.398137 21.398386 20.480223 20.479356 20.497139 20.497810 20.497450 20.497279 20.480034 20.497331 20.497667 2.439563 1.797693 1.711710 2.330551 2.136770 2.380873 1.691725 1.968705 2.101704 1.814585 1.669300 1.825183 1.936416 1.706713 1.687733 1.480073 1.513062 1.440895 1.481033 1.246985 1.123008 1.473291 1.282289 1.417574 1.304632 1.327720 1.057072 1.401535 1.379102 1.272421 1.433310 1.426800 1.438789 1.610958 1.560650 1.077818 1.322076 1.721996 1.499875 1.384046 1.589300 1.388164 1.552151 1.315437 1.672587 1.806325 1.692022 2.311010 2.310355 2.373549 2.336602 2.296287 1.590836 1.221455 2.163700 1.553534 1.666160 1.438989 1.441450 2.398395 2.509857 1.648670 2.632837 1.590127 1.214462 1.129580 1.795763 1.079830 1.297920 1.567442 1.504364 1.341823 1.287947 1.451090 1.568203 1.313580 1.300575 1.305127 1.406101 1.236151 1.511326 1.419443 1.358259 1.344814 1.300389 1.297219 1.527166 1.407896 1.193100 1.505094 1.269143 1.315087 1.331752 1.468534 1.377571 1.393031 1.346623 1.515421 1.598905 1.466349 1.755186 1.469244 1.504218 1.329610 1.953686 1.529122 1.865256 1.701732 1.656973 1.906457 1.764839 1.691208 1.844246 1.841924 1.835335 2.227863 1.566276 2.399771 1.827212 1.717907 2.236600 1.843897 2.079422 1.934078 2.155234 2.136166 1.916527 2.260627 2.208114 1.730949 1.903895 1.779489 2.140870 1.988409 1.878483 2.436057 2.127709 2.093971 2.153017 2.130967 2.313267 2.563570 2.868170 2.319033 2.810748 3.209696 2.699956 2.581376 2.789817 2.972529 2.852236 2.704071 2.995622 2.995342 3.061050 2.921418 2.848324 2.609579 2.680844 2.578922 2.407962 2.808296 2.809336 2.851903 2.876967 2.655139 2.946989 2.665942 2.850509 2.954939 2.889279 2.987009 2.967096 2.902223 2.989181 2.999573 2.956110 2.990872 3.016334 2.816371 2.900878 2.912331 2.933263 2.639352 2.818162 2.749705 2.824623 2.670663 3.240749 3.085045 2.852865 2.972294 2.836715 3.071315 2.921023 3.065164 2.904906 2.785056 2.890557 3.038653 3.273321 2.922013 3.636801 4.997780 16.518656 16.520221 16.521767 16.557379 16.534987 16.576582 16.563487 16.513907 16.515445 34.764796 34.764306 34.880004 57.409316 57.405816 57.406140 57.408817 57.402242 57.397815 57.391294 57.396497 57.410109 57.390637 57.394514 57.399146 57.401095 57.399545 57.389715 57.379533 80.071640 105.845493 561.726683 561.719907 561.968497 2.121687413978D+03 PT4629.200S Mon Feb 5 02:55:54 2018 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 38 39 Cl Cl Cl O 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 H H H H H H H H H -0.001990 -0.024150 -0.003493 -0.475020 -0.118519 -0.472939 -0.193296 0.340203 -0.358190 -0.340425 0.195503 0.502622 -0.406059 -0.599389 -0.617984 -0.390992 -0.446514 -0.255147 -0.403924 -0.278652 -0.241042 0.241794 0.248227 0.225713 0.228305 0.241105 0.238074 0.231305 0.291683 0.269493 0.260736 0.267012 0.281900 0.225048 0.254997 0.359696 0.258395 0.230910 0.235004 0.00000 -9.97772 -9.96720 -9.96505 -9.96483 -9.95892 -9.95304 -9.94411 -9.93377 -9.93316 -9.92402 -9.91913 -9.91908 -9.91866 -9.91654 -9.91508 -9.91050 -9.18415 -9.18219 -9.16707 -7.00969 -7.00778 -6.99654 -6.99612 -6.99429 -6.99399 -6.99265 -6.97935 -6.97910 -0.93340 -0.87185 -0.81866 -0.78779 -0.77933 -0.77079 -0.75472 -0.71430 -0.70114 -0.69082 -0.68427 -0.66595 -0.63277 -0.58969 -0.58320 -0.57278 -0.56882 -0.53877 -0.52002 -0.48480 -0.47558 -0.46990 -0.45757 -0.44976 -0.44395 -0.43814 -0.42882 -0.41582 -0.40365 -0.40054 -0.39368 -0.38717 -0.38355 -0.37801 -0.37670 -0.36491 -0.36414 -0.35716 -0.34761 -0.34167 -0.33688 -0.33453 -0.31486 -0.31448 -0.30635 -0.28659 -0.28381 -0.27117 -0.26961 -0.26844 -0.25751 -0.25423 -0.25033 -0.23438 -0.22257 -0.20531 -0.19233 -0.08214 -0.05296 -0.04610 -0.03010 -0.01661 -0.01555 0.03545 0.04815 0.05916 0.06526 0.06775 0.08269 0.08630 0.09361 0.10158 0.10514 0.11878 0.12131 0.12328 0.12643 0.13130 0.13635 0.14322 0.14859 0.15764 0.16014 0.16655 0.16730 0.17615 0.18103 0.18235 0.19761 0.20607 0.21068 0.21182 0.22148 0.23458 0.24270 0.24311 0.24880 0.25733 0.26572 0.26772 0.27325 0.27822 0.28888 0.29316 0.29694 0.30848 0.32035 0.32810 0.33440 0.33970 0.34409 0.34571 0.35180 0.35523 0.35699 0.36884 0.37136 0.37931 0.38211 0.38455 0.38828 0.39594 0.40382 0.40679 0.41168 0.41728 0.41938 0.42732 0.43223 0.44240 0.45700 0.46434 0.46765 0.48762 0.49710 0.51538 0.51958 0.54930 0.56150 0.57562 0.58244 0.59182 0.59844 0.60468 0.61493 0.63101 0.63413 0.64777 0.67476 0.68597 0.69045 0.69511 0.70032 0.70296 0.70718 0.71684 0.72035 0.75648 0.77043 0.78944 0.79133 0.80465 0.81563 0.84422 0.85853 0.86906 0.88824 0.89115 0.90271 0.91657 0.93594 0.93988 0.95616 0.96894 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97404 1.01221 1.08278 0.92803 1.80153 1.80112 1.78462 0.22776 0.22785 0.22911 0.90349 0.89776 0.68847 0.95997 0.94732 0.62313 0.74383 1.22404 0.97393 1.01240 1.07994 0.93002 1.79584 1.79497 1.79665 0.22836 0.22842 0.22828 0.82992 0.81868 0.84030 0.84461 0.84140 0.86217 0.74383 1.22402 0.97469 1.01000 1.08842 0.92395 1.78534 1.79990 1.80231 0.22875 0.22755 0.22778 0.70054 0.88681 0.91298 0.64018 0.90378 0.97324 1.13233 0.85945 0.94125 0.93135 1.03391 1.18844 1.21995 0.26251 0.44638 0.45933 1.15923 0.83115 0.81246 0.71842 0.91501 0.93147 1.20467 0.06293 0.07631 0.42061 1.17436 0.81413 0.73341 0.65097 0.77834 0.95364 0.89364 0.04280 0.27824 0.13182 1.17441 0.81395 0.73599 0.62958 0.86033 0.87073 0.82527 0.06800 0.13645 0.07167 1.17435 0.81382 0.75181 0.41588 0.88701 0.90825 0.80100 -0.19838 -0.03886 0.15911 1.17433 0.81426 0.73470 0.60684 0.90903 0.81214 0.91411 0.12191 0.07826 0.15968 1.17435 0.81424 0.73631 0.61228 0.89183 0.85266 0.88533 0.16069 0.04990 0.15113 1.17434 0.81373 0.74917 0.50864 0.89763 0.90593 0.80077 -0.20670 -0.04113 0.18469 1.17433 0.81379 0.75216 0.43410 0.91060 0.89336 0.81006 -0.25878 -0.20038 0.15795 1.17437 0.81400 0.75165 0.57148 0.91980 0.91371 0.78445 0.13331 0.12489 0.22840 1.17449 0.81405 0.73535 0.78161 0.92444 0.95227 0.70260 0.16031 0.24118 0.08150 1.17452 0.81404 0.73935 0.77026 0.87717 0.82233 0.87120 0.22609 0.12237 0.16390 1.17436 0.81397 0.75065 0.55053 0.93012 0.90052 0.78879 0.18683 0.06917 0.23390 1.17448 0.81377 0.74042 0.75418 0.76715 0.91331 0.85191 0.03459 0.09650 0.24829 1.17437 0.81405 0.75162 0.52734 0.90097 0.92915 0.79089 0.00097 0.15949 0.20209 1.17437 0.81399 0.75240 0.56095 0.93218 0.90867 0.77311 0.16373 0.11719 0.21630 1.17441 0.81410 0.75377 0.53699 0.90422 0.92515 0.77687 -0.00376 0.16711 0.22380 1.17441 0.81413 0.75444 0.53710 0.91280 0.91408 0.78017 0.07172 0.05218 0.22808 0.51374 0.25194 0.51346 0.23842 0.51690 0.27633 0.50825 0.27076 0.51359 0.24857 0.51199 0.24575 0.51484 0.26040 0.50934 0.19394 0.51103 0.22249 0.50896 0.22240 0.50990 0.22022 0.50954 0.20643 0.51880 0.25954 0.51162 0.23266 0.47207 0.16291 0.51192 0.22643 0.51613 0.25558 0.51554 0.25159 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 38 39 Cl Cl Cl O 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 H H H H H H H H H -0.057050 -0.073745 -0.054058 -0.474908 -0.132254 -0.451349 -0.186372 0.326022 -0.325267 -0.328701 0.212921 0.512818 -0.416042 -0.567787 -0.581222 -0.398848 -0.394619 -0.250933 -0.412889 -0.272649 -0.239105 0.234321 0.248118 0.206768 0.220989 0.237837 0.242265 0.224760 0.296717 0.266480 0.268642 0.269883 0.284027 0.221664 0.255722 0.365029 0.261654 0.228294 0.232866 0.00000 -7.93690719e-01 1.92425160e+00 1.04738020e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0174 4.8910 2.6622 5.9227 -151.5274 -141.0880 -155.5462 -10.5098 -0.8647 8.6850 -2.1402 8.2992 -6.1590 -10.5098 -0.8647 8.6850 102.0510 120.9622 31.8049 61.7707 142.2930 25.3086 50.7237 24.8268 1.8247 -15.0467 -10948.6755 -2689.9314 -1186.0674 -307.4807 85.6829 -213.7556 206.9304 -84.1196 117.7215 -2350.5941 -2108.6861 -673.9406 223.1824 40.8531 -17.8435 0 -2129.3981513 3.176E-9 2.0E-5 -1.591169,6.1702503,-4.5790813,-7.8137745,-0.6428959,6.4571074 C01 [X(C16H18Cl3N1O1)] -0.7936907 1.9242516 1.0473802 @ 0.000007799 -0.000014446 -0.000042297 -0.000000585 -0.000001758 0.000009860 0.000023676 -0.000003485 0.000003604 -0.000039580 -0.000046090 0.000005915 -0.000018205 0.000013096 -0.000028725 0.000024947 -0.000004174 -0.000057003 -0.000031315 0.000049156 0.000086044 0.000018175 -0.000048236 -0.000037510 -0.000005712 0.000000646 0.000010626 0.000014626 -0.000019890 0.000017648 -0.000012766 0.000001601 -0.000006767 0.000046608 -0.000014096 0.000006858 -0.000022584 0.000019903 -0.000000868 -0.000002502 0.000001259 0.000050744 0.000008785 -0.000002167 0.000011243 -0.000000788 0.000029969 0.000014582 -0.000065320 0.000034972 -0.000005875 0.000035492 -0.000016274 0.000002957 -0.000005846 0.000016603 0.000003188 -0.000014224 -0.000001725 -0.000005900 0.000004208 -0.000007300 -0.000003622 0.000001632 -0.000006205 0.000006443 -0.000004658 0.000002316 0.000014112 -0.000003654 -0.000005559 0.000000401 -0.000000815 -0.000004760 -0.000012810 0.000002310 -0.000002459 0.000008364 -0.000002523 0.000002136 0.000006317 -0.000000157 -0.000002846 -0.000004675 -0.000003540 0.000000326 0.000004548 0.000005075 -0.000006100 -0.000005243 -0.000007756 0.000002748 -0.000012214 0.000004158 -0.000002641 -0.000008425 0.000000201 -0.000000832 -0.000012668 0.000003992 -0.000000295 -0.000000460 0.000000227 0.000007768 0.000001930 0.000044365 0.000013155 -0.000021073 -0.000000161 0.000005647 0.000001269 -0.000001153 0.000004450 -0.000000729 -0.000002431 0.000005584 0.000000209 328.5362999999998 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239320 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.5362999999998 0 1 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17259.inp" -scrdir="/scratch/" chk=000239320-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 000239320 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 35 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000060 0.099703 0.027496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.4826465396 270 612 270 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 39 39 39 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 0 0 328.5362999999998 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.891132 0.000000 10.039804 10.419403 0.000000 3.543429 5.348942 6.774694 0.000000 3.251223 4.147240 8.314009 2.827580 0.000000 4.203280 4.919662 6.877184 2.456267 1.478188 0.000000 3.967039 5.867941 6.186590 1.460345 2.512450 1.564943 0.000000 5.430572 6.801133 4.666190 2.428165 3.847449 2.547191 1.522431 0.000000 2.826430 5.190846 9.188688 3.746323 1.469975 2.504615 3.261362 4.655861 0.000000 4.105789 2.806519 9.066292 3.752558 1.479281 2.509375 3.725710 4.889963 2.509266 0.000000 6.339872 7.926699 4.169774 3.774209 4.680886 3.299573 2.585192 1.444902 5.227148 5.794911 0.000000 7.738631 8.934657 2.828716 4.920194 6.022093 4.583916 3.913606 2.508365 6.652809 7.014637 1.456383 0.000000 6.166108 6.843477 4.107837 2.715001 4.667494 3.463497 2.519822 1.398306 5.702286 5.451832 2.457584 2.857256 0.000000 1.892632 5.361369 10.375833 4.276314 2.517908 3.785450 4.228492 5.730444 1.531813 3.182857 6.446285 7.892099 6.659402 0.000000 4.248082 1.895175 9.174111 3.538990 2.465732 3.278748 4.065719 5.149297 3.640088 1.536797 6.316500 7.443105 5.351320 3.916203 0.000000 6.198073 8.349101 5.302759 4.403776 4.652847 3.452243 3.012067 2.529502 4.806324 5.893353 1.437455 2.475664 3.789871 6.066783 6.702646 0.000000 8.223936 8.898410 1.832130 5.009001 6.529328 5.107851 4.355762 2.834562 7.386075 7.363144 2.471180 1.433409 2.429894 8.548020 7.518464 3.772924 0.000000 7.568252 7.963291 2.770554 4.132176 5.988581 4.683788 3.847297 2.463762 7.011059 6.710546 2.856278 2.475393 1.426582 8.042214 6.615797 4.292778 1.389954 0.000000 8.756165 10.118317 3.139966 6.218436 7.032445 5.614635 5.081246 3.813757 7.483167 8.057197 2.496544 1.433046 4.290108 8.779070 8.649025 2.829713 2.518013 3.794305 0.000000 7.419969 9.586630 5.453374 5.795046 5.894230 4.726002 4.407666 3.805973 5.903392 7.092114 2.473854 2.846829 4.931086 7.181092 8.002418 1.395970 4.279509 5.136835 2.445963 0.000000 8.625182 10.409699 4.531180 6.582670 6.983511 5.676596 5.281289 4.313798 7.172973 8.094019 2.869136 2.460797 5.135101 8.479345 8.894138 2.449033 3.786742 4.936100 1.395173 1.428651 0.000000 4.862777 5.691464 6.813500 3.422692 2.162450 1.112429 2.211015 2.835299 2.700575 3.142649 3.074652 4.332375 3.955103 4.179834 4.195599 2.870127 5.109328 4.983233 5.129841 3.973125 4.989669 0.000000 4.986056 4.427216 6.563032 2.727406 2.103974 1.104555 2.165515 2.696784 3.400549 2.514617 3.561136 4.612447 3.221265 4.602634 3.008288 4.027019 4.887455 4.336127 5.725712 5.250469 5.992834 1.785937 0.000000 3.570840 6.600967 6.693560 2.106512 2.823130 2.195263 1.112881 2.171827 3.044593 4.238753 2.790522 4.204278 3.340526 3.902889 4.743794 2.765204 4.880863 4.567187 5.186438 4.097517 5.150455 2.522203 3.083071 0.000000 3.797355 5.405150 9.725538 4.751095 2.157567 3.078402 4.119715 5.381576 1.119794 2.751259 5.774063 7.150812 6.471569 2.138832 4.136125 5.199190 7.971714 7.706783 7.848517 6.130799 7.417504 2.956821 3.858180 3.935735 0.000000 2.977172 6.146294 8.688730 3.670688 2.102133 2.542789 2.916405 4.212192 1.104933 3.423811 4.586203 6.031701 5.410457 2.156263 4.478045 3.990418 6.894170 6.660973 6.767178 5.038787 6.361744 2.519455 3.611185 2.377470 1.784150 0.000000 5.150112 2.928193 8.792003 4.325771 2.156919 2.649938 4.081203 4.986147 3.194949 1.110436 5.753374 6.847207 5.506236 4.127932 2.176268 5.880655 7.184009 6.621406 7.821117 6.981690 7.882260 3.043095 2.341803 4.710719 3.173106 3.996926 0.000000 4.131405 2.976674 10.114944 4.622720 2.126371 3.398921 4.598243 5.859203 2.534461 1.105604 6.691047 7.962748 6.504558 2.861544 2.166086 6.620473 8.397020 7.783372 8.937145 7.758573 8.852256 3.867043 3.563228 4.927854 2.499585 3.608319 1.777703 0.000000 5.823075 6.223448 4.958882 2.286157 4.542634 3.596131 2.689402 2.146963 5.690810 5.169199 3.442288 3.949729 1.092689 6.466342 4.778945 4.670944 3.419821 2.188408 5.382504 5.900792 6.200488 4.341150 3.260441 3.597429 6.537862 5.556764 5.336519 6.221026 0.000000 2.424447 4.655708 10.981385 4.715671 2.801460 4.242830 4.861837 6.362943 2.208916 2.925453 7.192823 8.610842 7.156664 1.100621 3.489724 6.925835 9.164089 8.554334 9.562192 8.073693 9.334079 4.739179 4.862255 4.734547 2.567544 3.099019 3.915957 2.335907 6.841657 0.000000 2.431683 6.351294 11.073767 5.184821 3.467424 4.619201 5.006790 6.467144 2.189996 4.163309 7.022478 8.477852 7.499723 1.100935 4.992892 6.447389 9.253695 8.853898 9.243596 7.429521 8.795102 4.825641 5.519986 4.488834 2.461887 2.501016 5.025247 3.713705 7.387490 1.806884 0.000000 3.559844 2.441695 9.737893 3.531133 2.781305 3.799670 4.301140 5.529606 3.680292 2.200507 6.758099 7.953139 5.745802 3.533291 1.099889 7.101481 8.037865 7.082562 9.185029 8.439431 9.399379 4.769821 3.763298 4.815650 4.323021 4.507859 3.104631 2.506518 5.083886 3.024472 4.597656 0.000000 4.655382 2.438857 8.266230 3.011963 2.761737 3.078086 3.644310 4.492685 4.137685 2.205023 5.743733 6.748662 4.473634 4.601973 1.099970 6.343839 6.666526 5.678288 8.024246 7.664583 8.421458 4.079314 2.562532 4.505902 4.740572 4.783469 2.560726 3.101557 3.830990 4.364049 5.697602 1.807907 0.000000 5.292978 7.862108 6.292611 4.050293 3.921922 2.967211 2.648899 2.768219 3.846461 5.256406 2.193302 3.472721 4.155751 5.064250 6.164387 1.094896 4.658529 4.945405 3.924280 2.151100 3.435639 2.383197 3.786766 2.134639 4.252529 2.954269 5.375807 5.870537 4.854326 5.969007 5.381530 6.474391 5.961696 0.000000 8.248009 8.242732 2.883984 4.734805 6.745017 5.520579 4.710935 3.449052 7.860725 7.329335 3.949747 3.463898 2.191678 8.818985 7.038348 5.386168 2.161073 1.093520 4.677286 6.203412 5.907273 5.919934 5.046672 5.489320 8.582856 7.587917 7.230971 8.422138 2.524566 9.253701 9.682946 7.492841 6.020768 6.023565 0.000000 2.666301 4.869572 7.741832 0.997976 2.340609 2.533142 1.977645 3.271026 3.140984 3.225442 4.522027 5.770128 3.689012 3.422617 3.004987 4.926080 5.958701 5.112449 7.009758 6.312944 7.240516 3.543185 2.949020 2.352166 4.194421 3.250562 4.006396 3.946065 3.221660 3.790021 4.375101 2.787647 2.765995 4.372635 5.706584 0.000000 9.782194 10.919051 2.654226 7.095042 8.028862 6.585222 6.044773 4.684064 8.543433 8.991110 3.480376 2.178909 4.918493 9.843782 9.517286 3.923757 2.744870 4.130600 1.094077 3.443463 2.166870 6.130790 6.591018 6.212695 8.902575 7.850089 8.701159 9.902770 5.995273 10.606289 10.328634 10.084363 8.828132 5.018323 4.829588 7.935448 0.000000 7.591331 10.056032 6.510976 6.449194 6.214652 5.223120 5.040105 4.690859 5.974002 7.431690 3.464274 3.942246 5.907210 7.205061 8.478155 2.163736 5.374894 6.206738 3.433651 1.095503 2.189018 4.366756 5.868638 4.563336 6.070744 5.058207 7.347223 7.968270 6.826136 8.138629 7.296839 8.877019 8.265689 2.475047 7.281009 6.840994 4.344042 0.000000 9.575661 11.402670 5.115352 7.665137 7.955475 6.682971 6.348212 5.408976 8.056102 9.053528 3.964276 3.453608 6.204787 9.365010 9.917432 3.436826 4.677602 5.911841 2.163287 2.190308 1.095184 5.922672 7.006599 6.162592 8.216894 7.220572 8.802388 9.768560 7.277945 10.239570 9.605023 10.436185 9.471438 4.331785 6.832382 8.302455 2.501023 2.516267 0.000000 C16H18Cl3NO 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 0 0 328.5362999999998 AuxInfo=1/0/N:20,21,16,19,13,18,14,15,9,10,6,11,12,8,17,7,1,2,3,5,4/E:(7,8)(9,10)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3/rA:39ClClClONCCC3CCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s7;s5;s5;s8;s11;s8;s1s9;s2s10;s11;s3s12;s13s17;s12;s16;s19s20;s6;s6;s7;s9;s9;s10;s10;s13;s14;s14;s15;s15;s16;s18;s4;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480211 0.1065491 0.0932762 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= 15225 NPrTT= 74412 LenC2= 12681 LenP2D= 38879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2129.09894628530 -2129.14984660550 -0.050900320201 -2129.34764929972 -0.197802694217 -2129.35686344656 -0.009214146849 -2129.39489888620 -0.038035439632 -2129.39797503512 -0.003076148928 -2129.39817800091 -0.000202965784 -2129.39822628720 -0.000048286292 -2129.39823135283 -0.000005065628 -2129.39835395682 -0.000122603993 -2129.39835410332 -0.000000146497 -2129.39835410893 -0.000000005612 -2129.39835439715 -0.000000288219 -2129.39835441381 -0.000000016665 -2129.39835441429 -0.000000000479 -2129.39835441440 -0.000000000107 -2129.39835441433 0.000000000075 -2129.39835441 17 2.121686376644e+03 -9.023383350995e+03 2.771815973397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212192. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.96D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.46D+02 3.57D+00. 117 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.66D-01 7.82D-02. 117 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 5.34D-04 1.57D-03. 81 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.41D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.38D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.39D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.641 -0.937 221.880 -10.281 37.123 155.206 459.005 0.831 434.923 -36.242 108.297 293.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4003.700S Mon Feb 5 03:12:47 2018 -100.70564 -100.70317 -100.68844 -18.75727 -14.02526 -9.97774 -9.96721 -9.96505 -9.96484 -9.95892 -9.95304 -9.94411 -9.93378 -9.93317 -9.92404 -9.91914 -9.91909 -9.91867 -9.91654 -9.91508 -9.91051 -9.18419 -9.18219 -9.16707 -7.00973 -7.00778 -6.99659 -6.99616 -6.99430 -6.99400 -6.99265 -6.97935 -6.97910 -0.93340 -0.87186 -0.81867 -0.78781 -0.77934 -0.77079 -0.75473 -0.71431 -0.70114 -0.69082 -0.68427 -0.66595 -0.63277 -0.58970 -0.58320 -0.57279 -0.56883 -0.53877 -0.52003 -0.48481 -0.47558 -0.46990 -0.45758 -0.44976 -0.44396 -0.43815 -0.42882 -0.41581 -0.40364 -0.40055 -0.39368 -0.38717 -0.38355 -0.37801 -0.37670 -0.36491 -0.36414 -0.35716 -0.34761 -0.34167 -0.33688 -0.33452 -0.31486 -0.31449 -0.30635 -0.28659 -0.28381 -0.27120 -0.26964 -0.26845 -0.25751 -0.25423 -0.25033 -0.23438 -0.22256 -0.20531 -0.19233 -0.08214 -0.05296 -0.04611 -0.03010 -0.01662 -0.01555 0.03545 0.04812 0.05916 0.06524 0.06773 0.08269 0.08631 0.09361 0.10156 0.10513 0.11877 0.12131 0.12328 0.12643 0.13130 0.13634 0.14321 0.14859 0.15764 0.16014 0.16655 0.16730 0.17615 0.18102 0.18234 0.19759 0.20606 0.21067 0.21184 0.22148 0.23456 0.24269 0.24308 0.24879 0.25732 0.26572 0.26774 0.27323 0.27822 0.28888 0.29314 0.29693 0.30847 0.32032 0.32808 0.33439 0.33969 0.34407 0.34569 0.35179 0.35523 0.35697 0.36884 0.37132 0.37929 0.38212 0.38453 0.38827 0.39588 0.40380 0.40676 0.41165 0.41725 0.41937 0.42733 0.43223 0.44241 0.45697 0.46432 0.46762 0.48759 0.49707 0.51533 0.51959 0.54926 0.56148 0.57558 0.58243 0.59184 0.59845 0.60469 0.61493 0.63099 0.63412 0.64773 0.67475 0.68593 0.69044 0.69506 0.70030 0.70292 0.70716 0.71682 0.72033 0.75645 0.77043 0.78940 0.79127 0.80462 0.81561 0.84422 0.85852 0.86906 0.88823 0.89113 0.90271 0.91656 0.93594 0.93988 0.95615 0.96895 0.97819 0.98787 1.00429 1.00892 1.01699 1.04173 1.04892 1.06505 1.07514 1.09987 1.10489 1.12082 1.13518 1.14204 1.17158 1.18053 1.18600 1.19480 1.21607 1.23121 1.25755 1.28123 1.29895 1.31442 1.36533 1.41074 1.44030 1.46984 1.50524 1.76755 5.88003 5.89423 5.90439 5.90511 5.90675 5.91621 5.92450 5.93713 5.94707 8.65743 8.66712 8.84671 22.28001 22.45233 22.47003 22.48528 22.55380 22.56451 22.57714 22.59127 22.59716 22.61088 22.64432 22.66424 22.69613 22.72502 22.76050 22.79360 31.50193 41.55182 217.53075 217.54146 217.75324 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 38 39 Cl Cl Cl O 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 H H H H H H H H H -0.057026 -0.073729 -0.054033 -0.474949 -0.132207 -0.451346 -0.186527 0.325767 -0.325473 -0.328526 0.213028 0.512712 -0.416064 -0.567715 -0.581423 -0.398977 -0.394659 -0.250777 -0.412815 -0.272564 -0.239128 0.234374 0.248131 0.206903 0.220993 0.237903 0.242246 0.224743 0.296767 0.266485 0.268654 0.269921 0.284059 0.221707 0.255684 0.365066 0.261647 0.228260 0.232888 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 N C C C C C C C C C C C C C C C C -0.057026 -0.073729 -0.054033 -0.109884 -0.132207 0.031159 0.020377 0.325767 0.133423 0.138463 0.213028 0.512712 -0.119297 -0.032576 -0.027443 -0.177270 -0.394659 0.004907 -0.151167 -0.044304 -0.006241 0.00000 -7.66354421e-01 -1.73238826e+00 -1.35669503e+00 2.75640572e+02 -9.36985233e-01 2.21880391e+02 -1.02812045e+01 3.71232471e+01 1.55205795e+02 0.0010 0.0013 0.0020 1.7552 7.5819 12.0209 16.8895 23.8704 26.6858 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7121 23.6974 26.6333 44.6721 56.9919 62.3832 87.3759 95.2567 118.9783 143.8562 162.8489 180.4196 193.4533 206.3233 214.0109 224.1835 263.9679 298.7182 320.4188 355.4055 378.7680 401.8575 412.0684 425.4985 459.9711 469.7100 484.2476 510.2888 518.4214 535.8951 575.2642 592.2889 605.9006 639.1927 651.1905 665.1417 737.7087 769.1428 775.5021 778.4505 786.7178 803.1578 846.1448 854.1146 877.0967 893.9207 908.0689 945.8223 961.5687 969.1970 993.1834 996.4472 1000.4276 1017.8674 1034.5659 1037.1005 1059.6873 1066.3816 1111.6198 1119.4456 1128.0421 1159.2014 1177.6261 1182.0873 1197.3589 1212.1396 1214.7812 1245.1615 1255.3856 1265.1167 1267.7584 1284.1833 1292.8825 1304.9623 1311.1819 1359.1461 1364.5123 1368.2743 1369.9780 1378.4949 1396.8834 1410.3108 1431.6227 1446.5743 1449.8508 1452.1279 1456.8379 1461.8757 1482.7887 1514.4660 1579.0978 1595.5873 1628.4326 2863.6607 2929.8456 2938.7302 2959.5175 3043.2014 3047.3811 3056.3259 3058.7739 3061.2126 3128.7075 3136.2634 3143.0264 3148.5867 3156.4879 3162.6434 3170.6883 3182.7167 3447.1893 10.4141 8.2107 11.9600 7.0063 7.1935 6.3539 2.7227 3.3571 5.6315 4.0723 5.4717 4.8401 6.0675 5.6601 5.4777 3.3048 3.1159 6.6011 3.5944 4.2715 5.6910 2.7659 2.3108 3.1289 4.6961 3.0729 1.6262 2.9661 3.1640 4.4262 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