Gaussian 09 GINC-KIMIK2125 CBGUSER 000040534 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.09459999999984 0 1 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8269.inp" -scrdir="/scratch/" chk=000040534.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040534 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 35 35 14 12 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 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 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 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 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 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 18 20 12 16 17 6 8 9 21 7 10 11 22 7 12 23 13 24 10 25 26 11 27 28 29 30 31 32 33 34 14 15 18 35 19 36 37 38 39 40 41 42 20 20 43 1.7291 1.7286 1.4302 1.474 1.474 1.5517 1.5403 1.5411 1.095 1.5563 1.5432 1.5401 1.0963 1.5595 1.5318 1.0869 1.5215 1.101 1.5352 1.0971 1.0953 1.5342 1.0966 1.0968 1.0966 1.0968 1.097 1.0954 1.0989 1.0969 1.3921 1.3922 1.3949 1.0877 1.3947 1.0833 1.094 1.096 1.0971 1.0955 1.096 1.0956 1.3949 1.3948 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 12 16 6 6 6 8 8 9 7 7 7 10 10 11 4 4 4 7 7 12 5 5 5 6 6 13 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 7 7 14 13 13 18 13 13 19 3 3 3 37 37 38 3 3 3 40 40 41 1 1 14 15 15 20 2 2 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 17 17 8 9 21 9 21 21 10 11 22 11 22 22 7 12 23 12 23 23 6 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 14 15 15 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 20 20 20 43 43 18 19 19 111.6301 111.6293 109.172 110.9924 107.6657 111.9094 107.9112 109.6963 108.5319 107.3419 111.5175 111.1498 107.2749 109.481 109.9483 109.2567 112.4014 106.3468 111.2341 110.0032 107.4572 109.6243 112.558 106.4702 115.615 106.9474 104.9608 110.458 109.834 111.06 109.2985 110.0936 105.9896 110.2341 110.428 110.1236 109.8915 109.6847 106.4069 110.1151 110.4117 110.2094 109.8098 109.819 106.4099 110.4299 110.0249 110.7239 109.5152 109.9807 106.0715 110.9089 111.1385 110.0387 109.0841 109.525 106.0177 119.7941 119.8154 120.3904 119.8018 119.9402 120.2579 119.8067 123.5184 116.5755 112.1777 112.2697 110.2475 109.5202 104.6108 107.6453 110.5904 111.936 110.3561 108.6729 106.6326 108.4797 117.8108 122.1901 119.999 120.005 119.0555 120.9349 122.1815 117.8214 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 5 5 6 6 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 7 7 15 15 7 7 14 14 13 13 35 35 13 13 36 36 1 1 14 14 15 15 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 33 34 6 33 34 37 38 39 37 38 39 40 41 42 40 41 42 7 12 23 7 12 23 7 12 23 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 6 13 24 6 13 24 6 13 24 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 5 13 24 5 13 24 5 13 24 3 33 34 3 33 34 3 33 34 14 15 14 15 14 15 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 18 35 18 35 19 36 19 36 1 20 1 20 20 43 20 43 2 19 2 19 2 18 2 18 -60.0011 61.5303 178.6547 177.5005 -60.9681 56.1564 73.3625 -50.4759 -170.4882 -162.7423 73.4194 -46.593 -175.8152 62.8522 -58.0712 60.2891 -61.0435 178.0331 52.3053 -71.6785 170.9957 -65.5937 170.4225 53.0967 175.2222 51.2383 -66.0875 -59.6226 179.7443 62.8283 58.1272 -62.5059 -179.4219 176.1926 55.5595 -61.3565 59.9753 -61.6418 -178.8666 -59.8964 178.4865 61.2617 -178.707 59.6758 -57.5489 -65.6029 164.2222 49.7458 51.6243 -78.5505 166.973 174.7 44.5251 -69.9513 58.9036 -62.5215 -179.7922 -61.0643 177.5106 60.2399 179.6611 58.236 -59.0347 -57.9295 -178.9387 64.1297 59.3382 -61.671 -178.6026 178.3122 57.303 -59.6286 9.355 137.8624 -105.6893 134.0232 -97.4694 18.9789 -107.0328 21.4745 137.9229 -57.2787 179.9921 64.367 179.8423 57.113 -58.512 59.3848 -63.3445 -178.9696 -84.9313 94.9701 148.0216 -32.0771 30.4588 -149.6398 2.189 123.9723 -119.3479 123.1415 -115.0752 1.6045 -120.8262 0.9571 117.6368 0.8494 122.1616 -121.6463 122.7845 -115.9033 0.2889 -120.5702 0.742 116.9342 179.9098 0.0554 0.009 -179.8454 -179.9131 -3.6645 -0.0123 176.2363 179.8641 -0.0088 -0.2819 179.8452 0.0154 179.2393 -176.4879 2.7361 0.0998 -179.8552 179.967 0.0119 -179.9722 -0.0153 0.8187 -179.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 74407 LenC2= 13437 LenP2D= 42578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.06D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00281 0.00407 0.00520 0.00562 0.00673 0.00720 0.00910 0.01670 0.01879 0.02011 0.02148 0.02157 0.02158 0.02160 0.02167 0.02176 0.02191 0.02322 0.02435 0.02602 0.03083 0.03122 0.03687 0.04201 0.04285 0.04393 0.04459 0.04533 0.04630 0.04705 0.04776 0.04926 0.04992 0.05156 0.05345 0.05627 0.05657 0.06879 0.06986 0.07009 0.07356 0.07401 0.07427 0.07776 0.07787 0.07825 0.07892 0.07923 0.08245 0.08674 0.08975 0.09736 0.11153 0.11324 0.12787 0.13084 0.15735 0.15874 0.15993 0.16002 0.16010 0.16014 0.16031 0.16068 0.16094 0.16759 0.17376 0.17812 0.18511 0.18869 0.21628 0.23266 0.23762 0.23987 0.24446 0.24672 0.25000 0.25103 0.25312 0.26066 0.26652 0.26968 0.27419 0.27826 0.28543 0.28727 0.29484 0.29986 0.31851 0.32636 0.33618 0.33883 0.33994 0.34009 0.34023 0.34037 0.34050 0.34063 0.34077 0.34086 0.34105 0.34122 0.34164 0.34178 0.34200 0.34256 0.34332 0.34469 0.35028 0.35102 0.35296 0.35386 0.35469 0.35631 0.36084 0.42336 0.42839 0.43500 0.46318 0.46521 0.47132 0.50306 RFO step: Lambda=-2.69017052D-08. 1 2 0.00125575 0.00000074 0.00000108 0.00000101 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 R41 R42 R43 R44 R45 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.42944 3.42471 2.80201 2.79161 2.79234 2.93973 2.93258 2.93322 2.08969 2.97237 2.93353 2.93023 2.09283 2.96718 2.92337 2.09391 2.88580 2.09980 2.95994 2.09066 2.09057 2.96345 2.09326 2.09166 2.09243 2.09161 2.09074 2.08962 2.12288 2.09391 2.68101 2.68435 2.66119 2.06974 2.66514 2.06833 2.08490 2.11707 2.08737 2.08827 2.11656 2.08740 2.66406 2.66369 2.06749 1.97666 1.95396 1.94507 1.93569 1.88825 1.89261 1.89611 1.91888 1.93232 1.88060 1.93935 1.90387 1.89973 1.91996 1.91996 1.90818 1.98784 1.86266 1.92193 1.89966 1.88083 1.89489 1.96402 1.84227 2.01058 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-0.00075 -0.00044 -0.00052 -0.00058 -0.00027 -0.00030 -0.00028 -0.00029 -0.00032 -0.00030 -0.00036 -0.00039 -0.00037 -0.00008 -0.00008 -0.00002 -0.00023 -0.00023 -0.00017 -0.00019 -0.00020 -0.00014 0.00076 0.00100 0.00098 0.00078 0.00102 0.00100 0.00079 0.00103 0.00101 0.00011 0.00010 0.00010 0.00015 0.00013 0.00014 0.00020 0.00019 0.00019 -0.00093 -0.00082 -0.00103 -0.00092 -0.00099 -0.00087 0.00050 0.00055 0.00052 0.00057 0.00062 0.00059 0.00056 0.00061 0.00058 0.00042 0.00044 0.00034 0.00049 0.00052 0.00041 0.00046 0.00049 0.00039 0.00013 0.00013 0.00002 0.00003 -0.00009 -0.00010 0.00002 0.00001 -0.00007 -0.00006 -0.00007 -0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00005 0.00006 0.00005 0.00005 0.00000 0.00000 -0.00002 -0.00002 3.42949 3.42468 2.80195 2.79153 2.79227 2.93969 2.93266 2.93315 2.08969 2.97242 2.93352 2.93017 2.09282 2.96731 2.92326 2.09388 2.88574 2.09980 2.95993 2.09065 2.09056 2.96349 2.09326 2.09166 2.09242 2.09161 2.09074 2.08962 2.12288 2.09391 2.68098 2.68439 2.66121 2.06971 2.66514 2.06832 2.08491 2.11707 2.08738 2.08827 2.11658 2.08741 2.66399 2.66372 2.06748 1.97669 1.95385 1.94514 1.93566 1.88824 1.89273 1.89606 1.91886 1.93230 1.88045 1.93948 1.90386 1.89966 1.91998 1.92004 1.90812 1.98788 1.86270 1.92195 1.89958 1.88088 1.89484 1.96426 1.84212 2.01054 1.88167 1.86084 1.91322 1.90501 1.92339 1.93025 1.93734 1.85376 1.91152 1.91725 1.90982 1.93266 1.93106 1.86095 1.90930 1.91756 1.90273 1.93605 1.93477 1.86278 1.90985 1.90155 1.92077 1.93263 1.94322 1.85491 1.98952 1.94535 1.87378 1.89435 1.89766 1.85809 2.07389 2.15498 2.05353 2.11661 2.09390 2.07267 2.11606 2.10055 2.06655 1.92966 1.97186 1.90984 1.88465 1.87823 1.88679 1.91454 1.97857 1.91589 1.88215 1.88489 1.88522 2.06861 2.11508 2.09947 2.09760 2.10664 2.07895 2.12372 2.07637 2.08309 -1.21875 0.93306 2.96156 2.84729 -1.28408 0.74441 1.04554 -1.06886 3.11129 -3.01593 1.15286 -0.95018 -3.06501 1.11326 -0.99654 0.98413 -1.12077 3.05261 0.88100 -1.27708 2.93281 -1.19680 2.92831 0.85501 2.98964 0.83157 -1.24173 -1.10219 3.06440 1.03500 0.97089 -1.14570 3.10808 3.08787 0.97128 -1.05812 0.97846 -1.14779 3.09801 -1.12424 3.03270 0.99531 3.05024 0.92399 -1.11340 -1.19891 2.83751 0.81458 0.88069 -1.36608 2.89418 3.00048 0.75371 -1.26921 0.98054 -1.14870 3.09883 -1.12426 3.02968 0.99402 3.05405 0.92481 -1.11085 -1.09743 3.07048 1.04316 0.97063 -1.14464 3.11122 3.07546 0.96019 -1.06713 0.23718 2.45771 -1.75045 2.43368 -1.62898 0.44605 -1.79130 0.42923 2.50425 -1.05023 3.05370 1.03923 3.08239 0.90314 -1.11134 1.01267 -1.16658 3.10213 -1.63621 1.46199 2.46202 -0.72298 0.37545 -2.80954 0.12762 2.24572 -1.97117 2.22893 -1.93615 0.13014 -2.00124 0.11686 2.18315 0.13057 2.22691 -1.99660 2.24754 -1.93929 0.12038 -1.97613 0.12022 2.17989 3.10157 -0.04509 0.00085 3.13737 -3.09941 0.04996 -0.00074 -3.13456 3.13490 -0.00041 -0.00168 -3.13699 0.00020 -3.14048 3.13417 -0.00651 0.00163 -3.13530 3.13677 -0.00016 -3.13680 0.00026 0.00390 3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005773 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.188804e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 18 20 12 16 17 6 8 9 21 7 10 11 22 7 12 23 13 24 10 25 26 11 27 28 29 30 31 32 33 34 14 15 18 35 19 36 37 38 39 40 41 42 20 20 43 1.8148 1.8123 1.4828 1.4773 1.4776 1.5556 1.5519 1.5522 1.1058 1.5729 1.5524 1.5506 1.1075 1.5702 1.547 1.1081 1.5271 1.1112 1.5663 1.1063 1.1063 1.5682 1.1077 1.1069 1.1073 1.1068 1.1064 1.1058 1.1234 1.108 1.4187 1.4205 1.4082 1.0953 1.4103 1.0945 1.1033 1.1203 1.1046 1.1051 1.12 1.1046 1.4098 1.4096 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 12 16 6 6 6 8 8 9 7 7 7 10 10 11 4 4 4 7 7 12 5 5 5 6 6 13 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 8 8 29 5 5 5 9 9 31 3 3 3 6 6 33 7 7 14 13 13 18 13 13 19 3 3 3 37 37 38 3 3 3 40 40 41 1 1 14 15 15 20 2 2 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 16 17 17 8 9 21 9 21 21 10 11 22 11 22 22 7 12 23 12 23 23 6 13 24 13 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 14 15 15 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 20 20 20 43 43 18 19 19 113.2545 111.9534 111.4441 110.9067 108.1888 108.4384 108.6391 109.9438 110.7136 107.7503 111.1167 109.0838 108.8467 110.0055 110.0058 109.3304 113.8946 106.7228 110.1186 108.8423 107.7639 108.5689 112.53 105.5545 115.1977 107.8137 106.6168 109.6184 109.1465 110.205 110.5951 111.0023 106.2124 109.522 109.8467 109.4272 110.7333 110.6404 106.6265 109.3959 109.8662 109.0184 110.9267 110.8539 106.7316 109.4254 108.9498 110.0495 110.7323 111.3378 106.2832 113.9882 111.4618 107.361 108.5368 108.7288 106.4613 118.8187 123.4786 117.6579 121.2757 119.9727 118.751 121.2406 120.3505 118.4075 110.5592 112.9774 109.424 107.9828 107.619 108.1067 109.6916 113.3646 109.7677 107.8417 107.9993 108.017 118.5263 121.1852 120.2875 120.1858 120.7023 119.1119 121.6783 118.9688 119.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 16 16 16 17 17 17 12 12 12 17 17 17 12 12 12 16 16 16 8 8 8 9 9 9 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 10 10 10 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 10 10 10 22 22 22 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 5 5 6 6 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 7 7 15 15 7 7 14 14 13 13 35 35 13 13 36 36 1 1 14 14 15 15 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 33 34 6 33 34 37 38 39 37 38 39 40 41 42 40 41 42 7 12 23 7 12 23 7 12 23 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 6 13 24 6 13 24 6 13 24 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 5 13 24 5 13 24 5 13 24 3 33 34 3 33 34 3 33 34 14 15 14 15 14 15 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 18 35 18 35 19 36 19 36 1 20 1 20 20 43 20 43 2 19 2 19 2 18 2 -69.8856 53.4014 169.6279 163.0835 -73.6295 42.5971 59.9024 -61.2407 178.2645 -172.7994 66.0575 -54.4373 -175.5874 63.809 -57.0738 56.4122 -64.1914 174.9259 50.507 -73.1414 168.0728 -68.5472 167.8045 49.0186 171.3211 47.6727 -71.1131 -63.1358 175.5948 59.3184 55.647 -65.6224 178.1012 176.9444 55.6751 -60.6014 56.0764 -65.747 177.518 -64.4032 173.7735 57.0384 174.7729 52.9495 -63.7855 -68.6638 162.6108 46.7086 50.4948 -78.2307 165.8671 171.94 43.2145 -72.6876 56.1964 -65.7982 177.5656 -64.399 173.6064 56.9702 175.0049 53.0103 -63.6259 -62.874 175.9304 59.7702 55.6258 -65.5698 178.27 176.2217 55.0261 -61.134 13.5461 140.7592 -100.3495 139.395 -93.392 25.4993 -102.6794 24.5336 143.4249 -60.1804 174.9585 59.5374 176.5994 51.7382 -63.6829 58.01 -66.8511 177.7278 -93.6942 83.8126 141.1223 -41.3709 21.5681 -160.9251 7.2836 128.639 -112.9693 127.6757 -110.9688 7.4228 -114.6949 6.6606 125.0523 7.4571 127.5674 -114.4161 128.7467 -111.143 6.8735 -113.2504 6.8599 124.8764 177.6994 -2.5912 0.0472 179.7566 -177.5779 2.8683 -0.0441 -179.5978 179.6206 -0.0198 -0.0923 -179.7327 0.0137 -179.9352 179.5759 -0.373 0.0903 -179.6428 179.721 -0.0121 -179.7253 0.0151 0.2244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236719 0.000000 8.180564 8.439395 0.000000 7.701917 8.077027 2.950714 0.000000 5.829957 6.784475 4.858610 2.604883 0.000000 6.472916 6.842693 2.440435 1.551691 2.546388 0.000000 5.194735 6.033478 3.818203 2.536894 1.556261 1.559475 0.000000 7.965686 8.883516 3.745231 1.540307 2.523468 2.548088 2.915365 0.000000 7.753016 7.803833 4.283914 1.541065 2.524950 2.496787 2.992749 2.491478 0.000000 6.985045 8.235294 4.793860 2.526339 1.543218 2.998609 2.497038 1.535199 2.915213 0.000000 6.713398 7.030026 5.203216 2.522717 1.540130 2.931369 2.559728 2.929667 1.534208 2.482965 0.000000 6.885602 7.475315 1.430183 2.562418 3.748350 1.531849 2.551261 3.164617 3.878073 3.821500 4.403990 0.000000 3.983230 4.512078 4.696072 3.802151 2.560018 2.607410 1.521520 4.405919 3.907712 3.858446 3.247172 3.480628 0.000000 2.680747 4.026530 5.747173 5.021577 3.334037 3.828367 2.521508 5.356886 5.164646 4.535013 4.276424 4.425519 1.392129 0.000000 4.518055 3.986664 4.885608 4.119937 3.424252 2.982949 2.521812 5.102359 3.947985 4.801572 3.522026 3.966662 1.392169 2.416002 0.000000 8.320257 8.006849 1.473998 3.498202 5.413526 2.883737 4.314147 4.693542 4.445834 5.679365 5.453425 2.402546 4.828332 5.984768 4.591229 0.000000 8.876514 9.311123 1.474007 4.302710 6.066047 3.767537 4.953439 4.805679 5.713903 5.841216 6.584447 2.402542 5.778042 6.638809 6.061902 2.402584 0.000000 1.729116 2.739020 6.774424 6.210351 4.571319 4.966053 3.805137 6.685676 6.201302 5.873035 5.285678 5.543637 2.411267 1.394950 2.789720 6.792519 7.629026 0.000000 4.027008 2.680325 6.060512 5.506745 4.637394 4.347617 3.805185 6.483351 5.231421 6.081068 4.696193 5.184516 2.411179 2.789739 1.394739 5.603436 7.132484 2.415975 0.000000 2.739621 1.728572 6.909653 6.412669 5.107987 5.175376 4.305798 7.167076 6.229182 6.534440 5.460862 5.863400 2.784279 2.416089 2.415910 6.627917 7.848712 1.394924 1.394844 0.000000 8.625608 8.816707 2.594488 1.094981 3.699162 2.207874 3.507696 2.169888 2.155576 3.474686 3.463140 2.776404 4.692581 5.953685 4.839079 3.059923 3.900688 7.096172 6.190627 7.196825 0.000000 5.253305 6.501122 5.833644 3.700987 1.096270 3.510299 2.203382 3.473302 3.477306 2.170652 2.173909 4.621085 2.720280 3.062263 3.702745 6.377820 6.976730 4.207302 4.693963 4.901942 4.794981 0.000000 6.530038 6.376067 2.656691 2.130374 3.176612 1.086914 2.184715 3.453099 2.609902 3.910086 3.165607 2.127654 2.649671 3.990366 2.479748 2.493065 4.042719 4.897584 3.769786 4.809420 2.529125 4.071203 0.000000 5.068002 6.416409 3.903911 3.132390 2.146093 2.155255 1.100995 3.100599 3.891145 2.587691 3.469338 2.496824 2.095743 2.571565 3.323757 4.669117 4.773986 3.940647 4.467851 4.712052 4.029620 2.558408 2.970117 0.000000 8.940760 9.796286 4.470426 2.173258 3.272690 3.499628 3.928482 1.097145 2.741076 2.161915 3.329641 4.130073 5.376935 6.347504 5.980762 5.362282 5.492619 7.657872 7.356574 8.096722 2.475930 4.147078 4.278489 4.172103 0.000000 8.197534 9.306933 3.390451 2.187376 3.263411 2.826662 3.293838 1.095266 3.462663 2.170665 3.932535 2.871720 4.805681 5.647700 5.604833 4.599585 4.171568 7.008809 6.974126 7.582516 2.529976 4.140913 3.826122 3.149843 1.750817 0.000000 7.849977 7.451357 4.349087 2.181068 3.276520 2.744673 3.420193 3.458830 1.096591 3.927191 2.168212 4.115515 3.998908 5.340508 3.653088 4.137863 5.820160 6.201021 4.824477 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1.17430 0.81394 0.74776 0.53703 0.90446 0.80997 0.93592 0.05726 0.22963 0.24783 1.17431 0.81394 0.75179 0.53124 0.92811 0.79533 0.92417 0.13167 0.21315 0.16290 1.17425 0.81428 0.73433 0.68995 0.93206 0.91605 0.85027 0.22033 0.20115 0.13316 1.17426 0.81427 0.73618 0.67613 0.92634 0.87482 0.89294 0.19324 0.16511 0.18279 1.17433 0.81386 0.74159 0.65638 0.87915 0.86590 0.86239 0.03051 0.19646 -0.09740 1.17435 0.81399 0.75150 0.51652 0.91427 0.79736 0.92149 -0.02521 0.22457 0.14609 1.17432 0.81390 0.74264 0.64798 0.82273 0.86253 0.92732 -0.00431 0.19554 -0.03303 0.51970 0.23547 0.52282 0.24850 0.53193 0.22627 0.52267 0.26625 0.52036 0.27178 0.52214 0.24557 0.52226 0.25611 0.52093 0.25799 0.52191 0.25296 0.52092 0.25677 0.52008 0.26558 0.52246 0.24384 0.52090 0.27267 0.52246 0.24182 0.51550 0.21386 0.52153 0.23841 0.51966 0.24418 0.51699 0.27742 0.51659 0.25947 0.51726 0.25467 0.51811 0.28720 0.51752 0.25417 0.51585 0.22824 3.0653 0.2160 0.4761 3.1095 -152.7845 -130.9512 -129.5836 3.1280 -2.6503 1.9384 -15.0114 6.8219 8.1895 3.1280 -2.6503 1.9384 216.0030 -22.6263 20.4373 72.9841 -8.8923 9.3574 53.4411 -3.9435 7.8218 -5.2281 -7965.0465 -2162.7347 -1179.3477 112.4869 -90.8881 97.1290 -25.6106 -81.5820 -1.5205 -1573.4012 -1442.6554 -572.5810 -8.4462 -10.8722 26.4809 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 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301201 0.000000 8.133080 8.605756 0.000000 7.833451 8.315572 3.109632 0.000000 6.028783 6.919388 4.996478 2.609530 0.000000 6.558923 7.050873 2.541027 1.555640 2.551942 0.000000 5.300991 6.193625 3.902810 2.550001 1.572912 1.570163 0.000000 8.048341 9.061648 3.932223 1.551853 2.545229 2.559533 2.911573 0.000000 8.029524 8.110890 4.421986 1.552191 2.545790 2.517295 3.053644 2.521361 0.000000 7.122662 8.369048 5.020196 2.548312 1.552357 3.046802 2.524417 1.566333 2.918163 0.000000 6.963061 7.182944 5.320020 2.548598 1.550608 2.914376 2.576007 3.014162 1.568193 2.523760 0.000000 6.823423 7.603145 1.482761 2.600526 3.794508 1.546981 2.555299 3.224692 3.919692 3.943359 4.423243 0.000000 4.116815 4.667772 4.717054 3.832458 2.578141 2.615172 1.527097 4.415539 4.002264 3.883237 3.260365 3.439867 0.000000 2.778048 4.128380 5.681754 5.057083 3.435895 3.821598 2.536441 5.366928 5.312423 4.599549 4.395728 4.314252 1.418729 0.000000 4.624060 4.104202 5.074634 4.260688 3.410466 3.125901 2.596738 5.203861 4.086565 4.843334 3.467867 4.089205 1.420496 2.429315 0.000000 8.281152 8.210257 1.477255 3.857531 5.672726 3.127776 4.500860 5.024129 4.816194 6.014990 5.732809 2.471941 4.928168 5.960721 4.885501 0.000000 8.823916 9.585494 1.477644 4.329131 6.119494 3.831413 4.997768 4.796966 5.758952 5.919499 6.631378 2.453615 5.826528 6.577489 6.331422 2.441677 0.000000 1.814784 2.820490 6.741691 6.287656 4.660863 5.005735 3.845209 6.722216 6.386413 5.933103 5.403822 5.476200 2.463818 1.408242 2.809741 6.790467 7.633077 0.000000 4.120535 2.783111 6.239537 5.667895 4.644049 4.498281 3.887352 6.594625 5.409808 6.126327 4.680803 5.302343 2.466753 2.810962 1.410331 5.869188 7.423478 2.433603 0.000000 2.816096 1.812277 6.990790 6.550646 5.165813 5.287216 4.381434 7.255765 6.434369 6.594969 5.529418 5.901474 2.855788 2.443991 2.444386 6.756464 8.018262 1.409762 1.409566 0.000000 8.709571 9.060238 2.678360 1.105819 3.715174 2.175093 3.500019 2.191297 2.201439 3.513854 3.519545 2.741137 4.701781 5.948073 4.994234 3.394727 3.841137 7.143305 6.371650 7.331106 0.000000 5.450724 6.544145 5.958155 3.716948 1.107480 3.510688 2.199919 3.512620 3.514140 2.193772 2.192237 4.656781 2.698946 3.160925 3.593092 6.599092 7.029376 4.262810 4.594655 4.878914 4.822504 0.000000 6.636280 6.600007 2.761069 2.154013 3.147839 1.108052 2.194764 3.483453 2.610166 3.940260 3.080275 2.160296 2.649452 3.988105 2.618708 2.780738 4.189717 4.946978 3.927534 4.929912 2.540294 4.026517 0.000000 5.133988 6.583881 4.000834 3.116530 2.155480 2.183484 1.111168 3.034274 3.923811 2.579978 3.484805 2.533676 2.130076 2.571313 3.439595 4.833420 4.812910 3.971737 4.584771 4.801733 3.983703 2.561379 3.023958 0.000000 9.085557 10.029586 4.623454 2.181381 3.343078 3.511821 3.956129 1.106329 2.792586 2.212801 3.484575 4.167995 5.427784 6.411138 6.115239 5.693671 5.418283 7.750231 7.508957 8.236256 2.490073 4.249781 4.311189 4.124754 0.000000 8.134728 9.396503 3.557965 2.194992 3.258306 2.800972 3.226708 1.106281 3.492615 2.217961 3.994270 2.894555 4.739136 5.542126 5.665533 4.861261 4.121602 6.932186 7.033487 7.586407 2.537761 4.146486 3.837374 3.008212 1.769534 0.000000 8.242535 7.896265 4.441217 2.191753 3.352431 2.798473 3.550599 3.488682 1.107707 3.964994 2.217245 4.157618 4.189370 5.584126 3.906808 4.488629 5.868516 6.502011 5.133079 6.320040 2.497267 4.254426 2.432680 4.532870 3.764926 4.349039 0.000000 9.009891 9.130465 5.115293 2.185706 3.244716 3.484943 4.016366 2.724011 1.106857 3.222869 2.215419 4.759379 5.049423 6.311429 5.157442 5.586980 6.360734 7.406102 6.451165 7.473139 2.558998 4.139816 3.655786 4.778536 2.536006 3.755117 1.775889 0.000000 6.814386 8.483702 5.296545 3.355436 2.191820 3.545678 2.801564 2.217737 3.964765 1.107264 3.489690 4.102750 4.090033 4.496304 5.268912 6.412264 5.984460 5.858108 6.472991 6.727862 4.252536 2.487560 4.542559 2.400225 2.904453 2.361371 4.971827 4.313377 0.000000 7.817581 9.014022 5.984337 3.247142 2.180532 4.007710 3.492250 2.216485 3.220310 1.106834 2.720586 4.998675 4.722369 5.408455 5.572865 6.950706 6.894670 6.670820 6.806922 7.290526 4.143363 2.542314 4.798564 3.629214 2.353333 2.986342 4.310574 3.199232 1.776728 0.000000 7.582869 7.847389 6.303305 3.346634 2.177763 3.956412 3.527646 3.483238 2.216228 2.792194 1.106370 5.427721 4.189013 5.173719 4.401889 6.770978 7.576119 6.129292 5.493950 6.273829 4.259113 2.483555 4.170455 4.308557 3.685643 4.535544 2.906731 2.353282 3.762474 2.529395 0.000000 6.524921 6.325149 5.651623 3.262387 2.191529 3.235819 2.815870 3.993849 2.223493 3.492672 1.105780 4.760815 2.953228 4.105025 2.764415 5.810224 7.033975 4.880737 3.822251 4.771172 4.155174 2.539264 3.064721 3.849987 4.537484 4.899675 2.365949 2.987780 4.346792 3.749204 1.769986 0.000000 6.031726 6.855859 2.163205 3.549342 4.195804 2.181765 2.708763 4.158776 4.694678 4.588928 4.945527 1.123378 3.127259 3.757231 3.788038 2.716397 2.854388 4.779247 4.805285 5.234675 3.797327 4.873290 2.528166 2.564743 5.172229 3.825658 4.842793 5.637244 4.606914 5.680087 5.991424 5.093950 0.000000 7.046487 8.249690 2.099250 2.833071 3.836320 2.172946 2.805454 2.884188 4.291654 3.598408 4.716211 1.108048 3.929438 4.604832 4.839099 3.395333 2.541634 5.878681 6.066193 6.515766 3.029354 4.648873 3.073904 2.397168 3.816187 2.229696 4.765217 4.991426 3.528099 4.655637 5.605037 5.240744 1.787511 0.000000 2.872626 4.980683 5.845739 5.248454 3.527531 4.106472 2.730385 5.255468 5.687649 4.389407 4.774402 4.398845 2.182880 1.095257 3.429695 6.357313 6.567397 2.160213 3.906016 3.426869 6.156731 3.172511 4.531536 2.320596 6.303902 5.285574 6.131606 6.612435 4.028998 5.207359 5.471807 4.708574 3.873660 4.424782 0.000000 5.718424 4.940433 4.744754 3.783045 3.489627 2.871051 2.835640 4.959910 3.430745 4.842814 3.126697 3.999442 2.187915 3.431164 1.094515 4.421740 6.122027 3.903941 2.157714 3.424288 4.389955 3.915874 2.087814 3.842556 5.760412 5.521034 3.022196 4.482236 5.459556 5.515757 4.094177 2.390346 3.929454 4.856188 4.350643 0.000000 8.107771 7.742061 2.131718 3.460050 5.218366 2.804239 4.184057 4.842752 4.106489 5.741776 5.031424 2.741284 4.516230 5.701946 4.240999 1.103282 3.400213 6.482788 5.243345 6.292169 3.085046 6.144129 2.134463 4.757668 5.481078 4.927379 3.601991 4.911914 6.294035 6.600918 6.059798 4.998093 3.052709 3.771652 6.239936 3.597754 0.000000 7.764299 7.648677 2.174736 4.640572 6.072994 3.599000 4.717394 5.750633 5.568363 6.560391 6.268319 2.796006 4.856416 5.705243 4.780797 1.120308 2.798236 6.375368 5.563308 6.317695 4.354312 6.884147 3.200401 4.964465 6.535703 5.532177 5.230610 6.442198 6.845530 7.559404 7.351832 6.218466 2.567116 3.734625 6.130587 4.498000 1.798753 0.000000 9.360904 9.182799 2.118419 4.556582 6.618829 4.090112 5.537616 5.703177 5.482927 6.848397 6.569809 3.418036 6.016149 7.064969 5.907246 1.104588 2.645289 7.875802 6.856052 7.788596 3.869304 7.590488 3.740925 5.862485 6.226606 5.505553 5.083720 6.118199 7.278346 7.732177 7.561354 6.679811 3.741877 4.205727 7.452801 5.354728 1.781880 1.801219 0.000000 9.842460 10.413363 2.122506 4.940218 6.988158 4.633794 5.936339 5.493348 6.295329 6.753960 7.338609 3.407036 6.757019 7.585323 7.125848 2.665096 1.105066 8.603754 8.202545 8.888773 4.242286 7.951526 4.854916 5.844341 5.962433 4.866292 6.297568 6.799216 6.902577 7.667876 8.260761 7.736278 3.850476 3.567542 7.632653 6.796486 3.648290 3.128790 2.387681 0.000000 8.421208 9.260047 2.179587 5.093909 6.557436 4.301448 5.263581 5.553902 6.494053 6.489296 7.197467 2.798510 5.872381 6.433189 6.397584 2.788860 1.120034 7.372955 7.343441 7.792714 4.755230 7.364236 4.601544 4.970569 6.290953 4.848255 6.575014 7.202471 6.433023 7.527245 8.191191 7.499715 2.748768 2.918567 6.397849 6.335578 3.821382 2.682433 3.081596 1.798357 0.000000 9.007508 10.086495 2.123117 4.307530 6.003933 4.021337 5.038080 4.409059 5.832526 5.543089 6.657418 2.684117 6.063238 6.740217 6.763652 3.396607 1.104602 7.907758 7.929626 8.448396 3.885137 6.892803 4.627826 4.685900 4.964749 3.553211 6.136329 6.330243 5.486777 6.477436 7.515168 7.207083 3.230725 2.296179 6.567518 6.614165 4.231105 3.816654 3.641789 1.787651 1.799986 0.000000 4.980264 2.889053 6.773272 6.248415 5.449679 5.173700 4.775917 7.319585 5.834551 6.946737 5.221481 6.012674 3.459135 3.905003 2.182125 6.194968 8.004871 3.421216 1.094070 2.164357 6.856509 5.454885 4.424637 5.562639 8.168441 7.819171 5.369936 6.833715 7.394594 7.572576 5.988902 4.250979 5.558996 6.871017 4.999990 2.489748 5.467296 5.887317 7.088005 8.686145 7.946617 8.604408 0.000000 0.4197150 0.1448195 0.1321456 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= 251 251 251 252 253 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 74407 LenC2= 13368 LenP2D= 42149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1634.83762680454 -1634.88387183997 -0.046245035427 -1635.21065663411 -0.326784794142 -1635.21671042403 -0.006053789914 -1635.27553260561 -0.058822181583 -1635.27642857112 -0.000895965509 -1635.27653796182 -0.000109390707 -1635.27655076896 -0.000012807132 -1635.27651626061 0.000034508349 -1635.27651544345 0.000000817161 -1635.27651691402 -0.000001470570 -1635.27651723585 -0.000000321835 -1635.27651725166 -0.000000015809 -1635.27651725256 -0.000000000902 -1635.27651725260 -0.000000000035 -1635.27651725261 -0.000000000013 -1635.27651725 16 1.630168209750e+03 -7.581795152077e+03 2.449013025263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20596580e+00 8.49748859e-02 1.87320516e-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 40 41 42 43 17 17 7 6 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 1 1 1 1 1 -0.030840093 -0.003215056 -0.025939145 -0.038840204 0.011119721 0.009118246 0.024111198 0.020867328 0.011291793 -0.002548715 -0.006890353 0.002968324 0.008586913 -0.003571308 0.000418020 0.006651969 -0.010809130 -0.007174082 -0.004034667 0.000542928 -0.004685990 0.007411646 0.003704451 0.000979953 0.005995585 0.002149668 0.002553781 -0.005354189 -0.004747329 -0.004749440 -0.010356701 -0.003016615 0.000934866 -0.011507146 -0.018777384 -0.003251896 0.031993141 -0.003453766 0.000291157 -0.000039581 -0.001069449 -0.002675418 -0.011630706 0.001601985 0.013910188 0.013278031 -0.000541079 0.005936395 0.007639638 -0.007825591 0.000841193 0.017300742 -0.000956244 0.008689712 0.004073723 0.000903183 0.007245143 0.016685569 -0.002154689 0.000604813 0.003170098 0.007820598 -0.001214489 -0.006798398 -0.001147172 -0.002555546 -0.005054284 0.004007634 0.007939338 0.002147466 -0.001816759 -0.007294159 0.005881304 -0.001177537 0.003694008 0.003891619 0.005545808 -0.003139195 0.000103900 0.005700690 0.005505221 0.006372307 -0.002055491 0.002044716 -0.003492590 0.000177787 -0.006849280 -0.001738173 -0.006766982 0.000969478 -0.001402954 -0.006650428 -0.002326792 -0.007602345 0.000497907 0.002109554 -0.014557045 0.008328070 -0.004240901 0.004255004 -0.002904854 -0.005229679 -0.000294342 -0.001093240 -0.004868681 0.008050795 0.000795123 0.000827029 -0.003523283 -0.005787413 0.002617793 -0.012905941 0.006585168 -0.000637654 0.004687366 0.003967734 -0.001535904 0.003337620 0.003003265 0.003948433 -0.008643672 0.010731493 -0.004964632 0.000307315 -0.003790421 -0.005510339 -0.004767921 0.002167750 0.003404066 0.038840204 0.008781781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1635.29725234827 -1635.29727163685 -0.000019288586 -1635.29727158536 0.000000051488 -1635.29727172155 -0.000000136184 -1635.29727172252 -0.000000000975 -1635.29727172342 -0.000000000902 -1635.29727172344 -0.000000000017 -1635.29727172345 -0.000000000005 -1635.29727172 8 1.628862830480e+03 -7.512988089822e+03 2.415376036147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709519 -100.709432 -13.989830 -9.979177 -9.977773 -9.930325 -9.929546 -9.925353 -9.921297 -9.916855 -9.911737 -9.910726 -9.910309 -9.903538 -9.900310 -9.891059 -9.890818 -9.889360 -9.888403 -9.887297 -9.188449 -9.188367 -7.014523 -7.014423 -7.000406 -7.000369 -6.999851 -6.999774 -0.835966 -0.832636 -0.786575 -0.779020 -0.763225 -0.704209 -0.692089 -0.681251 -0.664524 -0.655762 -0.636432 -0.617866 -0.570379 -0.565117 -0.544435 -0.541121 -0.521439 -0.508292 -0.470237 -0.452956 -0.443607 -0.433048 -0.429876 -0.424970 -0.413190 -0.408580 -0.405293 -0.394149 -0.386689 -0.371780 -0.371349 -0.358002 -0.348329 -0.345952 -0.341532 -0.336508 -0.330809 -0.325217 -0.324446 -0.322398 -0.317935 -0.313714 -0.309040 -0.299964 -0.299607 -0.285752 -0.282722 -0.278546 -0.264108 -0.251169 -0.248248 -0.245881 -0.232446 -0.217851 -0.161341 -0.057390 -0.052523 -0.044478 0.014800 0.063435 0.069760 0.074878 0.075644 0.093142 0.097573 0.103359 0.107465 0.109786 0.115476 0.118452 0.120868 0.127343 0.131959 0.139242 0.144738 0.149878 0.152288 0.155972 0.159457 0.168699 0.171143 0.179449 0.181472 0.186266 0.189030 0.193825 0.198888 0.200558 0.214116 0.218449 0.219873 0.224715 0.229686 0.241027 0.244009 0.248280 0.260348 0.261423 0.270224 0.280423 0.283425 0.286974 0.292117 0.300706 0.306911 0.312256 0.319731 0.324764 0.329971 0.331744 0.342635 0.345748 0.348657 0.352660 0.361872 0.363001 0.368184 0.374237 0.374585 0.383084 0.385771 0.394154 0.399441 0.402824 0.419429 0.429106 0.432431 0.439262 0.447500 0.463940 0.470071 0.483194 0.485580 0.488284 0.496953 0.508153 0.511860 0.515952 0.526203 0.534595 0.548864 0.555838 0.570912 0.591219 0.610688 0.616487 0.622316 0.628430 0.647153 0.648171 0.660570 0.670999 0.680808 0.691664 0.700828 0.717094 0.734301 0.773990 0.789433 0.807834 0.834951 0.845951 0.868446 0.870776 0.896597 0.902728 0.914775 0.927357 0.940800 0.949326 0.959053 0.968662 0.980919 0.999035 1.021282 1.032454 1.045407 1.048288 1.061784 1.067578 1.081243 1.097651 1.107124 1.110907 1.132807 1.137482 1.140373 1.150625 1.161361 1.179329 1.197071 1.221780 1.223362 1.234261 1.241757 1.263722 1.284639 1.296021 1.356474 1.369601 1.445164 1.465247 1.484103 1.554027 1.575712 1.694089 5.852510 5.855851 5.888849 5.896576 5.918231 5.953485 8.751168 8.902260 22.301451 22.464987 22.525723 22.537157 22.567769 22.593048 22.599955 22.624729 22.633362 22.652251 22.664703 22.685530 22.691673 22.723429 22.747310 22.749120 22.783916 31.535934 217.646916 217.815368 137.016876 137.016866 22.049994 15.955583 15.955755 15.954642 15.954404 15.953438 15.954083 15.957620 15.956635 15.957670 15.957647 15.958310 15.956883 15.957999 15.957929 15.957790 15.957888 15.957862 21.398252 21.398216 20.478803 20.478810 20.497757 20.497711 20.498039 20.498058 1.732982 1.930480 1.515016 2.749117 1.866257 1.702244 1.472859 1.917881 1.415410 1.741605 1.416863 1.556776 1.485205 1.602065 1.365820 1.421240 1.551866 1.379383 1.292179 1.229155 1.173340 1.063867 1.319243 1.384588 1.382311 1.081000 1.254485 1.546115 1.170144 1.127663 1.548343 1.103675 1.325070 1.096744 1.181689 1.235562 1.257769 1.262685 1.161978 1.337975 1.278604 1.281932 1.433521 1.356302 1.921417 1.607016 2.184268 1.270374 2.504249 1.423083 1.429584 1.367690 1.553592 1.711670 1.657944 1.449759 1.650169 2.636015 2.941031 1.119294 1.217960 1.598481 1.134637 1.114860 1.432368 1.185539 1.167393 1.140185 1.124015 1.225799 1.145597 1.238296 1.156311 1.209620 1.176112 1.252354 1.226635 1.091736 1.171056 1.351113 1.244396 1.354838 1.391329 1.136347 1.457711 1.327214 1.489733 1.313057 1.574570 1.317673 1.544387 1.433734 1.405569 1.475996 1.354195 1.303729 1.446840 1.516088 1.372307 1.569230 1.653427 1.219859 1.552592 1.653078 1.467581 1.501499 1.341718 1.295633 1.368456 1.486036 1.667194 1.666335 1.746996 1.816932 1.853739 1.819614 1.641199 2.306840 2.068306 1.924907 2.066311 2.138387 1.992291 2.260164 2.160455 1.941870 1.987067 2.369133 2.835038 2.391475 2.062961 2.049476 2.073255 1.845483 2.201986 1.963447 2.254018 2.237795 2.469383 2.216836 2.006815 1.921271 1.888338 2.821672 2.048620 2.501054 2.669329 2.170061 2.805768 2.304205 2.185272 2.364439 2.833403 2.408778 2.247684 3.175898 2.673387 2.297539 2.406610 2.431699 2.787401 2.839445 2.398617 2.482642 2.787647 2.808001 2.916003 2.840247 2.956022 2.932603 2.900031 2.929087 2.997927 2.854242 2.906535 2.734136 2.990954 2.986256 2.895120 3.015586 2.778703 2.872467 3.022594 2.906448 2.692346 2.756789 2.710066 2.958322 2.781834 3.487118 2.853585 2.846530 2.734577 2.814987 2.802203 2.888357 2.811807 2.834651 2.926094 2.923337 3.508838 3.069080 2.977425 3.540738 3.207215 3.331804 16.525691 16.519688 16.515705 16.577890 16.577827 16.513133 34.834079 34.909512 57.407166 57.419378 57.400897 57.397559 57.409442 57.398823 57.408721 57.402728 57.401857 57.400821 57.388508 57.388305 57.397670 57.396736 57.400806 57.378875 57.386187 80.071998 561.859238 562.043170 1.628862830480D+03 PT4868.600S Sun May 7 03:33:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl N C 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 H H H H H 0.017503 0.021399 -0.037903 -0.060651 -0.118469 -0.098239 -0.276774 -0.508153 -0.532633 -0.524194 -0.476631 -0.535850 0.594667 -0.458106 -0.426616 -0.665830 -0.636091 -0.123164 -0.234925 -0.149604 0.244830 0.228681 0.241805 0.211085 0.207856 0.232290 0.221637 0.221075 0.225126 0.222318 0.214340 0.233704 0.206430 0.235722 0.270638 0.240060 0.236162 0.205593 0.223938 0.228067 0.194686 0.228306 0.255914 0.00000 -9.93032 -9.92955 -9.92535 -9.92130 -9.91685 -9.91174 -9.91073 -9.91031 -9.90354 -9.90031 -9.89106 -9.89082 -9.88936 -9.88840 -9.88730 -9.18845 -9.18837 -7.01452 -7.01442 -7.00041 -7.00037 -6.99985 -6.99977 -0.83597 -0.83264 -0.78657 -0.77902 -0.76323 -0.70421 -0.69209 -0.68125 -0.66452 -0.65576 -0.63643 -0.61787 -0.57038 -0.56512 -0.54443 -0.54112 -0.52144 -0.50829 -0.47024 -0.45296 -0.44361 -0.43305 -0.42988 -0.42497 -0.41319 -0.40858 -0.40529 -0.39415 -0.38669 -0.37178 -0.37135 -0.35800 -0.34833 -0.34595 -0.34153 -0.33651 -0.33081 -0.32522 -0.32445 -0.32240 -0.31793 -0.31371 -0.30904 -0.29996 -0.29961 -0.28575 -0.28272 -0.27855 -0.26411 -0.25117 -0.24825 -0.24588 -0.23245 -0.21785 -0.16134 -0.05739 -0.05252 -0.04448 0.01480 0.06344 0.06976 0.07488 0.07564 0.09314 0.09757 0.10336 0.10747 0.10979 0.11548 0.11845 0.12087 0.12734 0.13196 0.13924 0.14474 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-0.61941 0.09988 -0.49819 0.38574 -1.56213 0.58292 -0.14833 -0.49043 -0.80456 0.78068 0.42911 -1.80673 -0.22213 -0.87603 -0.02660 2.07073 0.97251 1.75517 -1.01688 -1.67087 0.63587 -0.15754 0.03201 0.03783 0.00170 -0.00032 0.05138 -0.08657 0.09130 -0.21053 0.13604 -0.03623 0.02066 -0.02476 -0.04631 -0.14460 -0.01144 -0.00005 -0.05352 0.02797 -0.00796 0.00379 -0.00020 0.05226 0.01357 -0.01461 -0.03899 0.10272 -0.00050 -0.04489 0.02581 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97479 1.00995 1.09164 0.92260 1.79378 1.80257 1.79102 0.22790 0.22773 0.22822 0.81036 0.91670 0.77448 0.77927 0.97300 0.73084 0.74384 1.22401 0.97476 1.01001 1.09168 0.92047 1.78417 1.80109 1.80213 0.22873 0.22785 0.22722 0.68713 0.89775 0.91738 0.60455 0.94471 0.92580 1.15939 0.83093 0.83117 0.73613 1.05549 1.01613 0.93777 0.23533 0.19221 0.08662 1.17432 0.81405 0.72025 0.60144 0.89070 0.86842 0.85462 0.11753 0.01746 0.00593 1.17437 0.81402 0.72272 0.59919 0.89103 0.84249 0.86414 0.12181 0.06914 0.01727 1.17433 0.81393 0.72086 0.59839 0.86375 0.86189 0.88906 0.03853 0.05885 0.07691 1.17431 0.81389 0.71593 0.68038 0.85141 0.86582 0.90742 0.04945 0.04292 0.16998 1.17430 0.81420 0.72148 0.63779 0.87989 0.88421 0.88892 0.16328 0.17610 0.15499 1.17431 0.81419 0.72137 0.63919 0.87192 0.88970 0.88636 0.15571 0.18683 0.16284 1.17431 0.81419 0.72241 0.63212 0.85224 0.89772 0.89870 0.08884 0.21168 0.19528 1.17429 0.81420 0.72059 0.64503 0.88100 0.90654 0.86728 0.16421 0.18919 0.10949 1.17436 0.81408 0.72856 0.67568 0.86341 0.87126 0.88724 0.16954 0.14269 0.14670 1.17442 0.81384 0.75739 0.41301 0.90690 0.76345 0.90384 -0.15317 0.18088 -0.33348 1.17436 0.81396 0.74938 0.55457 0.89050 0.79031 0.94326 0.06320 0.23146 0.24691 1.17436 0.81399 0.75120 0.54796 0.91625 0.78064 0.92410 0.12605 0.23084 0.14949 1.17429 0.81433 0.73346 0.69100 0.92423 0.89412 0.85726 0.20940 0.18427 0.14205 1.17431 0.81432 0.73473 0.68294 0.90451 0.89459 0.87264 0.18618 0.18727 0.16521 1.17446 0.81389 0.73950 0.69088 0.86489 0.84958 0.83092 0.01847 0.22251 -0.13574 1.17438 0.81404 0.75216 0.52953 0.90383 0.78342 0.92951 -0.01887 0.22596 0.13374 1.17444 0.81394 0.73963 0.69176 0.78404 0.84400 0.92143 -0.00079 0.22037 -0.07110 0.51424 0.24733 0.51782 0.26233 0.52224 0.25679 0.51813 0.27191 0.51590 0.28086 0.51756 0.26228 0.51647 0.27106 0.51614 0.27128 0.51654 0.26821 0.51598 0.26963 0.51562 0.27779 0.51839 0.24872 0.51052 0.28833 0.51733 0.26641 0.51180 0.22509 0.51597 0.24744 0.51581 0.25804 0.50814 0.29936 0.51320 0.26660 0.51331 0.26573 0.50898 0.30199 0.51411 0.26122 0.51138 0.23386 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 40 41 42 43 Cl Cl N C 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 H H H H H -0.022689 -0.013266 -0.081182 -0.064717 -0.116168 -0.096495 -0.271510 -0.495158 -0.502411 -0.487496 -0.471824 -0.473520 0.572914 -0.457911 -0.414865 -0.624420 -0.616696 -0.069367 -0.227683 -0.117709 0.238427 0.219854 0.220976 0.209956 0.203236 0.220163 0.212471 0.212580 0.215247 0.214393 0.206597 0.232892 0.201142 0.216264 0.263112 0.236585 0.226152 0.192500 0.220197 0.220963 0.189035 0.224672 0.254761 0.00000 1.40629336e+00 -6.18167075e-02 2.15956408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5744 -0.1571 0.5489 3.6198 -154.6458 -132.1862 -130.0460 3.3712 -4.6040 1.4408 -15.6865 6.7731 8.9133 3.3712 -4.6040 1.4408 240.5206 -33.2181 27.6057 76.2300 -14.4980 13.0653 54.0948 -7.8549 8.9411 -5.2914 -8237.1313 -2269.5812 -1254.7915 173.8773 -140.3679 152.5024 20.4847 -109.8292 42.5745 -1642.3181 -1503.6656 -612.4893 5.8779 -15.8253 43.3463 0 -1635.2972717 4.315E-9 1.437E-5 -11.6625211,5.0356672,6.6268539,2.5064121,-3.4229707,1.071186 C01 [X(C17H23Cl2N1)] 1.4062934 -0.0618167 0.2159564 @ 0.000005887 -0.000008424 0.000009415 0.000025944 -0.000012814 0.000000918 -0.000019035 0.000004801 -0.000010468 -0.000010262 0.000028956 0.000003202 -0.000001202 0.000008927 0.000026997 0.000029611 0.000041413 0.000010605 -0.000036920 -0.000036553 0.000008758 0.000001397 -0.000012868 -0.000004237 0.000014354 0.000007534 -0.000003222 0.000008875 0.000005746 0.000002195 0.000002661 0.000005597 -0.000028271 0.000011837 0.000006125 0.000028626 -0.000013585 0.000001893 -0.000072995 0.000026630 -0.000003255 0.000007102 0.000012596 0.000003043 0.000030474 -0.000000260 -0.000020783 -0.000023653 -0.000018353 -0.000013525 0.000006012 -0.000026168 0.000006936 0.000029885 0.000013547 -0.000003638 0.000017771 -0.000042634 -0.000001336 -0.000021930 0.000006674 -0.000005627 0.000000803 0.000001543 0.000000570 0.000001442 0.000002645 -0.000002690 -0.000003589 0.000004701 -0.000012843 -0.000004079 0.000004954 0.000004497 -0.000003143 0.000000281 0.000002399 -0.000001860 0.000004863 0.000006052 0.000002614 0.000007918 0.000007720 0.000002438 0.000000236 -0.000005606 -0.000001653 0.000001625 -0.000001406 0.000000875 0.000000698 -0.000004151 0.000004859 0.000002619 -0.000007188 0.000011762 -0.000005436 0.000003821 -0.000010861 -0.000001742 -0.000008522 -0.000003388 -0.000000009 -0.000009707 0.000007568 -0.000007549 -0.000003477 0.000004770 -0.000003291 0.000001463 0.000002793 -0.000003002 0.000004368 -0.000002956 0.000000520 0.000006870 0.000002457 -0.000001329 0.000007050 -0.000012066 -0.000010660 0.000004704 -0.000008618 0.000003978 0.000005416 -0.000011779 0.000004842 -0.000001491 0.000004426 289.09459999999984 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040534 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.09459999999984 0 1 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000040534-Freq.chk nprocshared=8 mem=31GB #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 000040534 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 35 35 14 12 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 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 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 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 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| 0.000310 0.000076 0.085955 0.026188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.906820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.4519537746 262 596 262 83 83 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 43 43 43 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 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301201 0.000000 8.133081 8.605756 0.000000 7.833452 8.315572 3.109632 0.000000 6.028783 6.919388 4.996478 2.609531 0.000000 6.558923 7.050873 2.541027 1.555640 2.551943 0.000000 5.300990 6.193624 3.902810 2.550001 1.572912 1.570163 0.000000 8.048340 9.061647 3.932223 1.551853 2.545229 2.559533 2.911574 0.000000 8.029524 8.110890 4.421987 1.552192 2.545790 2.517295 3.053643 2.521360 0.000000 7.122662 8.369048 5.020196 2.548312 1.552356 3.046803 2.524417 1.566333 2.918162 0.000000 6.963061 7.182944 5.320020 2.548599 1.550609 2.914377 2.576007 3.014162 1.568193 2.523760 0.000000 6.823424 7.603145 1.482761 2.600525 3.794508 1.546981 2.555299 3.224692 3.919692 3.943359 4.423243 0.000000 4.116815 4.667771 4.717054 3.832458 2.578141 2.615173 1.527097 4.415539 4.002264 3.883237 3.260365 3.439867 0.000000 2.778048 4.128380 5.681754 5.057083 3.435895 3.821599 2.536440 5.366928 5.312423 4.599549 4.395728 4.314252 1.418729 0.000000 4.624060 4.104202 5.074634 4.260688 3.410466 3.125901 2.596737 5.203861 4.086565 4.843333 3.467867 4.089205 1.420496 2.429315 0.000000 8.281152 8.210256 1.477255 3.857530 5.672726 3.127775 4.500860 5.024128 4.816194 6.014990 5.732809 2.471941 4.928168 5.960720 4.885500 0.000000 8.823917 9.585493 1.477644 4.329131 6.119495 3.831413 4.997768 4.796966 5.758953 5.919499 6.631379 2.453616 5.826528 6.577489 6.331422 2.441678 0.000000 1.814785 2.820489 6.741691 6.287655 4.660863 5.005734 3.845208 6.722215 6.386412 5.933103 5.403822 5.476200 2.463817 1.408241 2.809741 6.790466 7.633077 0.000000 4.120536 2.783111 6.239537 5.667895 4.644050 4.498281 3.887352 6.594624 5.409808 6.126327 4.680803 5.302343 2.466753 2.810962 1.410331 5.869187 7.423478 2.433603 0.000000 2.816096 1.812277 6.990789 6.550646 5.165813 5.287216 4.381433 7.255764 6.434369 6.594969 5.529418 5.901474 2.855788 2.443990 2.444385 6.756463 8.018262 1.409762 1.409566 0.000000 8.709571 9.060238 2.678360 1.105819 3.715175 2.175093 3.500020 2.191296 2.201439 3.513854 3.519546 2.741137 4.701782 5.948074 4.994234 3.394728 3.841138 7.143305 6.371650 7.331106 0.000000 5.450723 6.544145 5.958155 3.716949 1.107479 3.510688 2.199918 3.512621 3.514140 2.193772 2.192237 4.656781 2.698945 3.160925 3.593091 6.599092 7.029376 4.262809 4.594655 4.878913 4.822505 0.000000 6.636279 6.600006 2.761070 2.154013 3.147840 1.108052 2.194764 3.483452 2.610167 3.940260 3.080275 2.160296 2.649452 3.988105 2.618707 2.780738 4.189717 4.946977 3.927533 4.929911 2.540295 4.026516 0.000000 5.133988 6.583880 4.000834 3.116530 2.155480 2.183484 1.111168 3.034273 3.923810 2.579978 3.484805 2.533676 2.130076 2.571313 3.439594 4.833420 4.812910 3.971736 4.584771 4.801732 3.983703 2.561379 3.023958 0.000000 9.085557 10.029586 4.623454 2.181381 3.343078 3.511821 3.956130 1.106330 2.792586 2.212801 3.484576 4.167994 5.427784 6.411138 6.115239 5.693670 5.418284 7.750231 7.508957 8.236256 2.490073 4.249781 4.311189 4.124754 0.000000 8.134727 9.396502 3.557965 2.194992 3.258306 2.800972 3.226709 1.106281 3.492615 2.217962 3.994271 2.894554 4.739136 5.542126 5.665532 4.861261 4.121602 6.932185 7.033487 7.586407 2.537761 4.146486 3.837374 3.008212 1.769534 0.000000 8.242535 7.896265 4.441218 2.191753 3.352431 2.798473 3.550599 3.488681 1.107707 3.964993 2.217245 4.157618 4.189370 5.584126 3.906808 4.488629 5.868516 6.502010 5.133079 6.320040 2.497266 4.254426 2.432680 4.532869 3.764926 4.349039 0.000000 9.009891 9.130465 5.115294 2.185706 3.244716 3.484943 4.016366 2.724010 1.106857 3.222869 2.215420 4.759379 5.049424 6.311429 5.157442 5.586979 6.360734 7.406101 6.451166 7.473139 2.558998 4.139817 3.655786 4.778536 2.536006 3.755117 1.775889 0.000000 6.814386 8.483702 5.296545 3.355436 2.191819 3.545678 2.801564 2.217737 3.964765 1.107264 3.489690 4.102750 4.090033 4.496305 5.268912 6.412263 5.984460 5.858107 6.472991 6.727862 4.252536 2.487560 4.542559 2.400225 2.904453 2.361371 4.971826 4.313377 0.000000 7.817581 9.014022 5.984337 3.247142 2.180531 4.007710 3.492250 2.216485 3.220309 1.106833 2.720585 4.998674 4.722369 5.408455 5.572865 6.950706 6.894670 6.670819 6.806922 7.290525 4.143363 2.542314 4.798563 3.629214 2.353333 2.986342 4.310573 3.199232 1.776728 0.000000 7.582868 7.847389 6.303305 3.346634 2.177762 3.956412 3.527646 3.483238 2.216228 2.792194 1.106369 5.427721 4.189013 5.173720 4.401889 6.770978 7.576119 6.129292 5.493950 6.273829 4.259113 2.483555 4.170455 4.308557 3.685643 4.535544 2.906731 2.353282 3.762473 2.529394 0.000000 6.524921 6.325149 5.651623 3.262388 2.191530 3.235820 2.815870 3.993849 2.223493 3.492672 1.105780 4.760815 2.953228 4.105025 2.764415 5.810223 7.033975 4.880736 3.822251 4.771171 4.155175 2.539264 3.064721 3.849987 4.537485 4.899676 2.365949 2.987781 4.346793 3.749204 1.769987 0.000000 6.031727 6.855859 2.163204 3.549342 4.195804 2.181764 2.708763 4.158775 4.694678 4.588928 4.945527 1.123378 3.127259 3.757230 3.788037 2.716396 2.854389 4.779246 4.805285 5.234675 3.797327 4.873290 2.528165 2.564743 5.172229 3.825657 4.842792 5.637244 4.606914 5.680086 5.991423 5.093950 0.000000 7.046487 8.249689 2.099250 2.833071 3.836320 2.172947 2.805455 2.884188 4.291654 3.598409 4.716212 1.108048 3.929439 4.604832 4.839098 3.395333 2.541634 5.878680 6.066193 6.515765 3.029355 4.648873 3.073904 2.397168 3.816187 2.229696 4.765217 4.991426 3.528099 4.655637 5.605037 5.240744 1.787511 0.000000 2.872626 4.980683 5.845739 5.248454 3.527531 4.106473 2.730385 5.255467 5.687649 4.389407 4.774402 4.398846 2.182880 1.095257 3.429695 6.357312 6.567396 2.160213 3.906017 3.426869 6.156732 3.172511 4.531536 2.320596 6.303902 5.285574 6.131606 6.612435 4.028998 5.207359 5.471807 4.708575 3.873660 4.424781 0.000000 5.718424 4.940433 4.744754 3.783046 3.489627 2.871050 2.835639 4.959909 3.430745 4.842814 3.126697 3.999442 2.187915 3.431164 1.094515 4.421739 6.122027 3.903940 2.157713 3.424287 4.389956 3.915874 2.087814 3.842556 5.760412 5.521034 3.022196 4.482237 5.459556 5.515757 4.094177 2.390346 3.929454 4.856188 4.350642 0.000000 8.107771 7.742060 2.131719 3.460050 5.218367 2.804238 4.184057 4.842752 4.106489 5.741776 5.031425 2.741284 4.516230 5.701946 4.240998 1.103282 3.400213 6.482787 5.243344 6.292168 3.085047 6.144129 2.134463 4.757668 5.481079 4.927378 3.601991 4.911915 6.294035 6.600917 6.059798 4.998093 3.052708 3.771652 6.239935 3.597754 0.000000 7.764299 7.648676 2.174736 4.640572 6.072995 3.599000 4.717394 5.750632 5.568363 6.560391 6.268319 2.796006 4.856416 5.705242 4.780797 1.120308 2.798236 6.375367 5.563307 6.317694 4.354312 6.884147 3.200401 4.964465 6.535703 5.532177 5.230610 6.442198 6.845529 7.559404 7.351832 6.218467 2.567115 3.734625 6.130587 4.498000 1.798753 0.000000 9.360904 9.182799 2.118419 4.556581 6.618829 4.090111 5.537616 5.703177 5.482927 6.848397 6.569809 3.418036 6.016149 7.064969 5.907246 1.104589 2.645290 7.875802 6.856052 7.788596 3.869304 7.590488 3.740925 5.862485 6.226606 5.505553 5.083720 6.118199 7.278346 7.732176 7.561353 6.679811 3.741877 4.205727 7.452801 5.354727 1.781880 1.801220 0.000000 9.842460 10.413362 2.122506 4.940217 6.988159 4.633793 5.936339 5.493348 6.295329 6.753960 7.338610 3.407036 6.757019 7.585324 7.125847 2.665097 1.105066 8.603754 8.202544 8.888773 4.242286 7.951526 4.854916 5.844341 5.962433 4.866292 6.297568 6.799215 6.902577 7.667875 8.260761 7.736278 3.850477 3.567542 7.632652 6.796486 3.648290 3.128790 2.387681 0.000000 8.421208 9.260046 2.179586 5.093908 6.557435 4.301447 5.263581 5.553902 6.494053 6.489296 7.197467 2.798509 5.872381 6.433188 6.397583 2.788860 1.120033 7.372954 7.343440 7.792713 4.755229 7.364235 4.601543 4.970569 6.290953 4.848254 6.575013 7.202471 6.433023 7.527245 8.191190 7.499715 2.748767 2.918566 6.397848 6.335577 3.821382 2.682432 3.081597 1.798358 0.000000 9.007509 10.086495 2.123117 4.307530 6.003934 4.021337 5.038081 4.409059 5.832526 5.543090 6.657418 2.684117 6.063239 6.740217 6.763653 3.396608 1.104602 7.907758 7.929626 8.448396 3.885138 6.892804 4.627827 4.685900 4.964750 3.553211 6.136329 6.330243 5.486778 6.477436 7.515169 7.207084 3.230725 2.296179 6.567518 6.614165 4.231105 3.816654 3.641790 1.787651 1.799985 0.000000 4.980264 2.889053 6.773273 6.248416 5.449680 5.173700 4.775917 7.319585 5.834552 6.946737 5.221481 6.012675 3.459135 3.905003 2.182126 6.194968 8.004871 3.421216 1.094071 2.164357 6.856510 5.454885 4.424637 5.562639 8.168442 7.819172 5.369937 6.833716 7.394595 7.572577 5.988903 4.250979 5.558996 6.871018 4.999991 2.489748 5.467296 5.887318 7.088005 8.686146 7.946617 8.604409 0.000000 C17H23Cl2N 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 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:16,17,8,9,10,11,15,19,14,12,4,5,13,6,20,18,7,2,1,3/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,13.3,15.3,16.3/rA:43ClClNCCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s3s6;s7;s13;s13;s3;s3;s1s14;s15;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4197150 0.1448195 0.1321456 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= 74407 LenC2= 13368 LenP2D= 42149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.59D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1634.90242983628 -1634.45085994973 0.451569886551 -1634.93685937618 -0.485999426450 -1635.03118882459 -0.094329448409 -1635.27360890361 -0.242420079021 -1635.29029224413 -0.016683340519 -1635.29703048420 -0.006738240071 -1635.29723732573 -0.000206841529 -1635.29725539369 -0.000018067957 -1635.29725825030 -0.000002856613 -1635.29730818043 -0.000049930125 -1635.29730880768 -0.000000627254 -1635.29730863035 0.000000177330 -1635.29730905155 -0.000000421197 -1635.29730907434 -0.000000022794 -1635.29730907534 -0.000000000992 -1635.29730907533 0.000000000001 -1635.29730907539 -0.000000000052 -1635.29730908 18 1.628862713381e+03 -7.512987939501e+03 2.415375963269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 4160749568 MDV= 3566999066 LenX= 3566999066 LenY= 3566929981 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630021. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.58D+02 7.31D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.49D+01 1.40D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 5.48D-01 1.33D-01. 129 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.24D-03 3.82D-03. 70 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.68D-07 4.32D-05. 5 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.28D-11 2.57D-07. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.56D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.684 13.567 164.117 1.177 -6.456 185.313 417.863 32.140 244.986 9.632 -20.848 359.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3404.600S Sun May 7 03:40:54 2017 -100.70952 -100.70944 -13.98983 -9.97917 -9.97778 -9.93032 -9.92955 -9.92535 -9.92130 -9.91686 -9.91173 -9.91073 -9.91031 -9.90353 -9.90032 -9.89108 -9.89081 -9.88936 -9.88841 -9.88730 -9.18845 -9.18837 -7.01452 -7.01443 -7.00040 -7.00037 -6.99985 -6.99978 -0.83597 -0.83264 -0.78658 -0.77902 -0.76323 -0.70421 -0.69209 -0.68125 -0.66453 -0.65576 -0.63643 -0.61787 -0.57038 -0.56512 -0.54444 -0.54112 -0.52144 -0.50829 -0.47024 -0.45296 -0.44361 -0.43305 -0.42988 -0.42497 -0.41319 -0.40858 -0.40529 -0.39415 -0.38669 -0.37178 -0.37135 -0.35800 -0.34833 -0.34595 -0.34153 -0.33651 -0.33081 -0.32522 -0.32444 -0.32240 -0.31793 -0.31371 -0.30904 -0.29996 -0.29961 -0.28575 -0.28272 -0.27855 -0.26411 -0.25117 -0.24825 -0.24588 -0.23245 -0.21785 -0.16134 -0.05739 -0.05252 -0.04448 0.01480 0.06344 0.06976 0.07488 0.07565 0.09315 0.09757 0.10336 0.10747 0.10978 0.11548 0.11845 0.12087 0.12734 0.13196 0.13924 0.14474 0.14988 0.15229 0.15597 0.15946 0.16870 0.17115 0.17945 0.18147 0.18626 0.18903 0.19383 0.19888 0.20056 0.21412 0.21845 0.21988 0.22471 0.22968 0.24103 0.24401 0.24828 0.26037 0.26142 0.27025 0.28043 0.28344 0.28698 0.29212 0.30070 0.30691 0.31225 0.31973 0.32475 0.32996 0.33175 0.34263 0.34574 0.34865 0.35266 0.36188 0.36300 0.36820 0.37423 0.37458 0.38311 0.38578 0.39416 0.39947 0.40282 0.41943 0.42910 0.43243 0.43926 0.44750 0.46394 0.47007 0.48319 0.48557 0.48829 0.49694 0.50814 0.51186 0.51593 0.52621 0.53461 0.54884 0.55583 0.57091 0.59121 0.61070 0.61648 0.62232 0.62843 0.64714 0.64816 0.66057 0.67099 0.68081 0.69166 0.70082 0.71710 0.73429 0.77398 0.78945 0.80782 0.83496 0.84596 0.86844 0.87079 0.89661 0.90274 0.91478 0.92735 0.94080 0.94932 0.95904 0.96865 0.98091 0.99901 1.02128 1.03245 1.04539 1.04828 1.06178 1.06757 1.08125 1.09765 1.10712 1.11090 1.13280 1.13749 1.14037 1.15063 1.16137 1.17932 1.19707 1.22178 1.22337 1.23427 1.24177 1.26373 1.28465 1.29602 1.35647 1.36961 1.44516 1.46525 1.48410 1.55404 1.57573 1.69409 5.85251 5.85587 5.88887 5.89657 5.91823 5.95349 8.75117 8.90226 22.30145 22.46498 22.52572 22.53716 22.56777 22.59305 22.59995 22.62473 22.63336 22.65225 22.66470 22.68553 22.69167 22.72343 22.74731 22.74911 22.78392 31.53593 217.64692 217.81537 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 40 41 42 43 Cl Cl N C 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 H H H H H -0.022695 -0.013248 -0.081170 -0.064777 -0.116279 -0.096664 -0.271045 -0.495192 -0.502674 -0.487379 -0.471713 -0.473469 0.572821 -0.457875 -0.414848 -0.624462 -0.616724 -0.069339 -0.227748 -0.117753 0.238478 0.219857 0.220968 0.209879 0.203253 0.220181 0.212545 0.212628 0.215216 0.214373 0.206585 0.232863 0.201149 0.216264 0.263099 0.236551 0.226152 0.192512 0.220212 0.220969 0.189043 0.224675 0.254782 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 Cl Cl N C C C C C C C C C C C C C C C C C -0.022695 -0.013248 -0.081170 0.173701 0.103578 0.124304 -0.061166 -0.071757 -0.077501 -0.057790 -0.032266 -0.056056 0.572821 -0.194776 -0.178297 0.014414 0.017963 -0.069339 0.027034 -0.117753 0.00000 -1.41284641e+00 -1.77729516e-02 -1.77037068e-01 2.61683854e+02 1.35672876e+01 1.64117159e+02 1.17682048e+00 -6.45610025e+00 1.85313167e+02 -3.7968 -0.0024 -0.0019 0.0018 5.3728 10.1282 22.2773 28.5825 39.7263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0618 27.7169 39.5891 50.6519 72.9080 100.2326 139.6660 151.2565 168.0932 183.0021 195.7070 203.5457 226.0727 245.0381 254.3656 258.1498 301.4130 311.4435 344.7731 368.1767 378.7746 394.6578 427.8260 442.9796 455.2838 477.6962 484.1971 537.0794 580.8895 588.6942 631.2289 655.0179 696.9502 715.8212 776.9067 783.2777 793.1110 805.2390 817.6172 840.5343 847.4330 869.9634 886.3425 893.4737 937.1083 939.7667 952.6883 963.7979 999.8787 1001.7320 1025.5844 1034.3329 1047.7958 1056.0023 1064.6466 1077.3573 1089.6706 1101.6166 1106.9243 1122.1243 1133.5036 1147.8537 1148.3876 1164.5901 1181.0654 1196.0729 1207.7387 1227.9068 1232.5684 1240.5131 1259.5207 1261.0158 1268.9709 1279.5705 1282.8058 1306.0628 1312.4760 1317.9975 1323.6412 1324.7837 1337.0217 1354.7270 1361.0521 1364.7291 1375.2097 1398.2075 1420.8463 1440.4439 1460.4728 1460.7622 1463.8152 1466.7577 1473.0116 1474.9427 1477.6555 1480.9452 1486.3907 1493.6589 1564.8083 1593.0264 2822.4416 2849.1824 2864.1843 2947.8493 2972.9284 2975.2628 2983.8083 2991.3534 2994.5848 3007.5576 3012.1020 3017.7380 3021.3333 3024.0745 3028.0097 3031.7879 3048.0029 3054.3561 3076.2038 3083.4588 3143.4030 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