Gaussian 09 GINC-KIMIK2025 CBGUSER 000254321 EM64L-G09RevD.01 14-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 228.16199999999986 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24659.inp" -scrdir="/scratch/" chk=000254321.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 000254321 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 7 18 39 17 18 40 6 8 9 19 12 13 20 10 11 17 10 21 22 11 23 24 25 26 27 28 14 29 30 15 31 32 16 33 34 16 35 36 37 38 1.2029 1.2073 1.4941 1.4017 1.008 1.4187 1.4441 1.0156 1.5519 1.543 1.543 1.1171 1.5442 1.5442 1.1164 1.537 1.537 1.5679 1.5317 1.1063 1.1089 1.5317 1.1089 1.1063 1.1081 1.1115 1.1115 1.1081 1.5348 1.1066 1.1063 1.5348 1.1063 1.1066 1.5346 1.106 1.1069 1.5346 1.1069 1.106 1.1056 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 17 17 18 6 6 6 8 8 9 5 5 5 12 12 13 3 3 3 10 10 11 5 5 5 10 10 21 5 5 5 11 11 23 7 7 7 8 8 25 7 7 7 9 9 27 6 6 6 14 14 29 6 6 6 15 15 31 12 12 12 16 16 33 13 13 13 16 16 35 14 14 14 15 15 37 1 1 4 2 2 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 39 39 18 40 40 8 9 19 9 19 19 12 13 20 13 20 20 10 11 17 11 17 17 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 4 7 7 3 4 4 113.4081 122.2108 124.3812 112.39 124.9949 122.6151 111.1827 111.1877 108.4455 108.9493 108.5 108.4988 111.1338 111.139 108.625 109.06 108.4016 108.4005 111.695 111.6968 101.5789 112.2484 109.5401 109.5407 111.6384 110.0893 110.0367 110.2374 109.0823 105.5753 111.6382 110.0372 110.0891 109.081 110.238 105.5758 111.9709 110.4175 108.6673 109.8712 109.8854 105.8372 111.9724 108.6672 110.4177 109.8846 109.8706 105.8368 111.1967 109.8136 110.357 109.716 109.5299 106.098 111.1972 110.3572 109.8136 109.5284 109.7162 106.0987 111.3203 109.7939 109.8478 109.9262 109.7685 106.0475 111.3222 109.8473 109.7928 109.7684 109.9255 106.0479 111.0044 110.0403 109.7671 110.0403 109.7671 106.1037 124.4893 128.9681 106.5426 128.1947 125.7249 106.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 18 18 18 39 39 39 7 7 39 39 18 18 40 40 17 17 40 40 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 3 3 10 10 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 18 18 18 18 17 17 17 17 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 17 10 11 17 2 4 2 4 1 7 1 7 2 3 2 3 12 13 20 12 13 20 12 13 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 1 4 1 4 1 4 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 16 33 34 16 33 34 16 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 38 -116.6822 116.6728 -0.0054 63.3394 -63.3057 -179.9839 -179.9982 0.0062 -0.0203 179.9841 179.9994 0.001 0.0025 -179.9959 179.9999 -0.0043 -0.0031 179.9927 58.3973 -179.9465 -60.7737 179.9798 -58.3639 60.8088 -60.8107 60.8456 -179.9817 -179.2025 58.023 -57.9342 57.9178 -64.8566 179.1862 -60.0271 177.1984 61.2412 179.2072 57.9403 -58.0178 -57.9161 -179.183 64.8588 60.0296 -61.2373 -177.1955 -179.5264 58.8503 -57.7681 57.6119 -64.0114 179.3702 -60.2218 178.155 61.5366 179.5322 57.7753 -58.844 -57.6092 -179.3661 64.0146 60.2251 -61.5317 -178.1511 -75.1386 47.6317 163.298 51.2056 173.9759 -70.3579 173.1199 -64.1098 51.5565 75.1384 -163.2983 -47.6324 -51.2049 70.3585 -173.9756 -173.1188 -51.5555 64.1104 -179.9958 0.0025 -61.7587 118.2396 61.7648 -118.2369 -55.2487 -178.3285 65.6116 67.4411 -55.6386 -171.6986 -177.0695 59.8508 -56.2091 55.2466 -65.614 178.3273 177.067 56.2063 -59.8523 -67.4432 171.6961 55.6374 -56.9026 -178.8598 64.8922 64.7775 -57.1797 -173.4277 -179.1413 58.9015 -57.3465 56.8984 -64.8971 178.8553 179.1366 57.341 -58.9065 -64.7821 173.4224 57.1748 54.7754 176.8337 -66.754 176.6559 -61.2858 55.1265 -67.0655 54.9929 171.4052 -54.7735 -176.8319 66.7558 67.0679 -54.9905 -171.4028 -176.6534 61.2882 -55.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10318 LenP2D= 33665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00359 0.00448 0.00480 0.00508 0.00519 0.00574 0.00576 0.00879 0.01258 0.01294 0.01705 0.01782 0.01880 0.02021 0.02502 0.03476 0.03594 0.03604 0.03705 0.03784 0.03804 0.04283 0.04314 0.04407 0.04507 0.04603 0.04731 0.04780 0.04794 0.04829 0.04932 0.05230 0.05406 0.05435 0.05638 0.05841 0.05948 0.06311 0.06501 0.07067 0.07855 0.07930 0.08127 0.08171 0.08191 0.08225 0.08285 0.08293 0.08357 0.08405 0.08556 0.08645 0.09198 0.10633 0.11478 0.12000 0.12190 0.12249 0.13690 0.14120 0.15300 0.15888 0.16209 0.17010 0.17212 0.18737 0.20118 0.21400 0.23347 0.25026 0.25420 0.25889 0.26537 0.26932 0.27133 0.27680 0.27860 0.28015 0.28308 0.28657 0.28796 0.29063 0.29174 0.29633 0.31418 0.31636 0.31894 0.32171 0.32398 0.32443 0.32800 0.32808 0.32828 0.32881 0.32930 0.32931 0.32965 0.32971 0.32988 0.32991 0.33027 0.33048 0.33152 0.33382 0.34054 0.35588 0.36392 0.40180 0.43159 0.45415 0.48678 0.80835 1.01527 RFO step: Lambda=-1.26538515D-07. 1 2 3 0.00149683 0.00000105 0.00000000 0.00000061 0.00000003 0.00000003 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 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 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 D139 D140 D141 2.37078 2.36943 2.79990 2.62028 1.92291 2.63950 2.71213 1.92788 2.95521 2.93507 2.93473 2.10539 2.93669 2.93980 2.10704 2.93664 2.93627 2.93078 2.92001 2.10113 2.08780 2.92009 2.08762 2.10109 2.09076 2.09232 2.09215 2.09052 2.92531 2.10034 2.09002 2.92475 2.09060 2.10036 2.91883 2.09284 2.09800 2.91897 2.09784 2.09303 2.09244 2.09754 1.99192 2.17432 2.11692 1.97542 2.17940 2.12836 1.96671 1.95553 1.87703 1.90324 1.87673 1.88085 1.95911 1.95149 1.87930 1.91011 1.87951 1.88103 1.96498 1.96671 1.76662 1.91176 1.92183 1.92778 1.96966 1.90447 1.92802 1.92167 1.88333 1.85310 1.97310 1.92798 1.90226 1.88489 1.91922 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2.12851 1.96687 1.95546 1.87712 1.90310 1.87679 1.88075 1.95933 1.95144 1.87936 1.90995 1.87952 1.88093 1.96503 1.96668 1.76661 1.91175 1.92186 1.92776 1.96962 1.90437 1.92815 1.92177 1.88321 1.85314 1.97298 1.92802 1.90222 1.88495 1.91927 1.85259 1.96133 1.90820 1.87300 1.92603 1.91981 1.87266 1.95777 1.87339 1.90867 1.92116 1.92681 1.87341 1.96747 1.89768 1.92708 1.90599 1.89850 1.86421 1.96901 1.92960 1.89369 1.90035 1.90478 1.86330 1.94872 1.91571 1.90412 1.92767 1.90285 1.86256 1.94732 1.90555 1.91537 1.90346 1.92784 1.86218 1.92601 1.92770 1.90828 1.92692 1.90834 1.86548 2.21905 2.20554 1.85860 2.25483 2.19603 1.83233 -2.04495 2.06531 0.00636 1.08888 -1.08404 3.14019 3.13738 -0.00432 0.00327 -3.13844 -3.14032 0.00387 0.00071 -3.13828 3.14152 0.00004 0.00048 -3.14101 0.93008 3.08444 -1.13575 3.08415 -1.04468 1.01831 -1.13536 1.01899 3.08199 3.12331 0.98102 -1.04997 0.94042 -1.20187 3.05032 -1.09424 3.04666 1.01566 -3.13227 1.03654 -0.99246 -0.94274 -3.05711 1.19708 1.08940 -1.02497 -3.05397 3.11106 0.99505 -1.04479 0.93364 -1.18238 3.06097 -1.10638 3.06079 1.02095 -3.11602 1.03453 -1.00330 -0.93402 -3.06665 1.17870 1.10511 -1.02753 -3.06536 -1.25660 0.88823 2.91395 0.94621 3.09104 -1.16642 3.06948 -1.06887 0.95685 1.25732 -2.91347 -0.88642 -0.94455 1.16784 -3.08829 -3.06427 -0.95188 1.07518 3.13833 -0.00583 -1.06236 2.07666 1.05136 -2.09280 -0.97477 -3.10954 1.11078 1.15777 -0.97700 -3.03986 -3.11008 1.03833 -1.02453 0.97553 -1.10910 3.10900 3.11411 1.02947 -1.03561 -1.15475 3.04380 0.97871 -0.97289 -3.11654 1.13150 1.13839 -1.00526 -3.04041 -3.11628 1.02325 -1.01189 0.97149 -1.13371 3.11416 3.12049 1.01529 -1.02002 -1.13490 3.04308 1.00777 0.96736 3.10288 -1.13224 3.10417 -1.04349 1.00457 -1.13777 0.99775 3.04581 -0.96606 -3.10204 1.13351 1.14037 -0.99561 -3.04325 -3.10158 1.04563 -1.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.006697 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036433e-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 R41 R42 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 7 18 39 17 18 40 6 8 9 19 12 13 20 10 11 17 10 21 22 11 23 24 25 26 27 28 14 29 30 15 31 32 16 33 34 16 35 36 37 38 1.2546 1.2539 1.4816 1.3866 1.0176 1.3968 1.4352 1.0202 1.5638 1.5532 1.553 1.1141 1.554 1.5557 1.115 1.554 1.5538 1.5509 1.5452 1.1119 1.1048 1.5452 1.1047 1.1118 1.1064 1.1072 1.1071 1.1063 1.548 1.1115 1.106 1.5477 1.1063 1.1115 1.5446 1.1075 1.1102 1.5446 1.1101 1.1076 1.1073 1.11 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 17 17 18 6 6 6 8 8 9 5 5 5 12 12 13 3 3 3 10 10 11 5 5 5 10 10 21 5 5 5 11 11 23 7 7 7 8 8 25 7 7 7 9 9 27 6 6 6 14 14 29 6 6 6 15 15 31 12 12 12 16 16 33 13 13 13 16 16 35 14 14 14 15 15 37 1 1 4 2 2 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 39 39 18 40 40 8 9 19 9 19 19 12 13 20 13 20 20 10 11 17 11 17 17 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 36 35 36 36 15 37 38 37 38 38 4 7 7 3 4 4 114.1285 124.5794 121.2904 113.1834 124.8706 121.946 112.6841 112.0435 107.5462 109.0474 107.5288 107.7645 112.2486 111.8119 107.6762 109.4413 107.6881 107.7748 112.5848 112.6841 101.2199 109.5358 110.1127 110.4536 112.8532 109.1183 110.4671 110.1038 107.9068 106.1746 113.0504 110.4649 108.9918 107.9961 109.9632 106.1445 112.3733 109.3301 107.3156 110.3545 110.0046 107.2904 112.1783 107.3361 109.3586 110.0782 110.3956 107.3313 112.73 108.7332 110.407 109.1998 108.7817 106.811 112.8211 110.5553 108.5027 108.881 109.1324 106.7591 111.6511 109.7617 109.1028 110.4499 109.0231 106.7151 111.5741 109.1839 109.7428 109.055 110.4597 106.6921 110.3511 110.4507 109.3361 110.4063 109.3396 106.8824 127.1466 126.3648 106.4884 129.197 125.8247 104.9783 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 18 18 18 39 39 39 7 7 39 39 18 18 40 40 17 17 40 40 8 8 8 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 8 8 8 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 3 3 10 10 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 18 18 18 18 17 17 17 17 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 11 17 10 11 17 2 4 2 4 1 7 1 7 2 3 2 3 12 13 20 12 13 20 12 13 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 1 4 1 4 1 4 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 16 33 34 16 33 34 16 33 34 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 14 37 -117.1494 118.3515 0.3794 62.3867 -62.1125 179.9155 179.7557 -0.259 0.2027 -179.812 -179.9411 0.2291 0.0278 -179.802 179.9901 0.0042 0.0201 -179.9658 53.1631 176.6032 -65.1903 176.5887 -59.9712 58.2353 -65.1654 58.2746 176.4812 178.9467 56.204 -60.1599 53.8717 -68.8711 174.7651 -62.7146 174.5426 58.1788 -179.4366 59.4206 -56.8313 -53.9887 -175.1316 68.6165 62.4473 -58.6956 -174.9474 178.2359 56.9996 -59.8732 53.4777 -67.7586 175.3687 -63.4177 175.346 58.4732 -178.5034 59.305 -57.4534 -53.4918 -175.6834 67.5583 63.3489 -58.8427 -175.6011 -71.994 50.8944 166.9527 54.2185 177.107 -66.8348 175.874 -61.2376 54.8207 72.0458 -166.915 -50.7825 -54.1102 66.9291 -176.9384 -175.5604 -54.5212 61.6113 179.8216 -0.3468 -60.8639 118.9676 60.244 -119.9244 -55.8534 -178.1638 63.6442 66.3375 -55.973 -174.165 -178.1942 59.4953 -58.6967 55.8685 -63.5779 178.109 178.3986 58.9522 -59.3609 -66.1939 174.3597 56.0466 -55.7421 -178.5652 64.8292 65.2284 -57.5947 -174.2003 -178.5465 58.6304 -57.9752 55.6465 -64.9696 178.4164 178.7743 58.1582 -58.4559 -65.0446 174.3393 57.7253 55.436 177.7951 -64.8614 177.8655 -59.7753 57.5681 -65.1818 57.1773 174.5208 -55.3543 -177.7395 64.941 65.3372 -57.048 -174.3675 -177.7134 59.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627555 0.000000 3.555525 2.348398 0.000000 2.322121 2.361945 2.274090 0.000000 4.873958 6.143961 3.799435 5.381131 0.000000 6.425719 7.257758 4.983046 6.804818 1.551936 0.000000 2.505472 3.591587 1.494115 2.395326 2.986207 4.434168 0.000000 4.536858 5.396585 3.165660 4.753035 1.543020 2.553431 2.543571 0.000000 4.536900 5.396566 3.165714 4.753045 1.543006 2.553495 2.543593 2.511588 0.000000 3.122075 4.578617 2.508467 3.462827 2.543604 3.919512 1.536956 1.531670 2.959042 0.000000 3.122125 4.578553 2.508489 3.462807 2.543593 3.919556 1.536951 2.959017 1.531674 2.552105 0.000000 7.137671 8.233444 5.977905 7.691352 2.553644 1.544184 5.347784 3.013566 3.924067 4.422939 5.097162 0.000000 7.137881 8.233127 5.977699 7.691287 2.553710 1.544169 5.347759 3.924067 3.013413 5.097240 4.422936 2.515214 0.000000 8.645054 9.429475 7.239750 9.095057 3.918485 2.540499 6.756571 4.426616 5.093963 5.897177 6.421277 1.534839 2.952647 0.000000 8.645235 9.429234 7.239610 9.095024 3.918535 2.540497 6.756569 5.093896 4.426622 6.421284 5.897262 2.952626 1.534842 2.529538 0.000000 9.197338 10.188183 7.951126 9.775431 4.422751 2.982824 7.390943 5.341815 5.341785 6.744865 6.744851 2.534487 2.534517 1.534640 1.534637 0.000000 1.202893 3.533448 2.372985 1.418680 4.383209 5.897835 1.567888 3.912598 3.912619 2.536234 2.536239 6.721217 6.721281 8.185669 8.185735 8.802647 0.000000 3.526379 1.207263 1.401701 1.444086 5.141197 6.377932 2.420988 4.440532 4.440520 3.493388 3.493331 7.340334 7.340106 8.622951 8.622787 9.350343 2.378817 0.000000 4.662292 6.780014 4.448562 5.648036 1.117123 2.180267 3.321767 2.173195 2.173167 2.775813 2.775801 2.787640 2.788019 4.208261 4.208504 4.574222 4.450830 5.682526 0.000000 6.851272 6.935215 4.806628 6.855744 2.182115 1.116428 4.600813 2.790040 2.790417 4.212240 4.212486 2.172406 2.172378 2.770270 2.770279 3.332366 6.149665 6.201270 3.098555 0.000000 5.144608 4.991718 2.922563 4.858547 2.185780 2.783961 2.858493 1.106343 2.792324 2.177690 3.379543 3.349774 4.219153 4.534360 5.213295 5.529356 4.311638 4.220801 3.096411 2.558868 0.000000 5.172707 6.262087 4.143300 5.571557 2.186991 2.783435 3.494300 1.108860 3.482977 2.164738 3.970325 2.623997 4.219336 4.029068 5.216617 5.138011 4.693354 5.334354 2.516382 3.130447 1.764187 0.000000 5.172721 6.262042 4.143355 5.571536 2.186982 2.783573 3.494299 3.482979 1.108856 3.970327 2.164722 4.219253 2.623914 5.216695 4.029224 5.138000 4.693342 5.334314 2.516331 3.131074 3.804207 4.340509 0.000000 5.144674 4.991734 2.922662 4.858593 2.185764 2.784000 2.858547 2.792336 1.106340 3.379600 2.177700 4.219350 3.349326 5.213503 4.534143 5.529295 4.311690 4.220826 3.096385 2.559274 2.617115 3.804201 1.764188 0.000000 3.443961 4.337389 2.681887 3.414288 3.502639 4.722892 2.185969 2.174343 3.954942 1.108119 3.509652 5.041344 6.028626 6.460510 7.261532 7.473136 2.813201 3.389525 3.792151 4.879853 2.488219 2.498784 5.010477 4.190913 0.000000 2.812755 5.408179 3.437272 3.878881 2.838250 4.253694 2.165926 2.177058 3.412045 1.111499 2.872147 4.581660 5.282630 6.112059 6.656669 6.882469 2.683247 4.262848 2.611054 4.790210 3.093949 2.476977 4.250171 4.094523 1.770767 0.000000 2.812809 5.408115 3.437287 3.878855 2.838249 4.253747 2.165921 3.412039 2.177052 2.872151 1.111499 5.282394 4.581856 6.656551 6.112287 6.882464 2.683247 4.262793 2.611051 4.790451 4.094490 4.250201 2.476928 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4.518190 4.460022 5.586754 6.267402 1.780335 0.000000 7.092562 7.933275 5.760558 7.470699 2.832316 2.202859 5.274859 4.296782 2.724506 5.314148 4.144478 3.508004 1.106299 3.973731 2.174276 3.504964 6.622701 7.064537 3.137351 2.506230 4.511650 4.834455 2.085091 2.943983 6.297788 5.540547 4.402979 4.552887 3.843603 4.363832 0.000000 7.095541 8.765669 6.426902 7.934591 2.787423 2.180120 5.614026 4.218444 3.402319 5.245387 4.613832 2.821857 1.111464 3.387311 2.181369 2.836098 6.864736 7.752431 2.522656 3.086578 4.763030 4.405840 2.949355 4.013187 6.225396 5.174429 4.518380 5.300561 2.655440 3.839328 1.779990 0.000000 9.389094 10.152966 8.009937 9.821467 4.770703 3.534507 7.571883 5.089912 6.090724 6.543050 7.352294 2.186812 3.978944 1.107485 3.503173 2.192616 8.959929 9.347012 4.936755 3.832741 5.193746 4.518066 6.296483 6.232007 6.992352 6.719134 7.528320 8.251545 2.500061 2.497654 5.024580 4.218128 0.000000 9.135021 9.198007 7.175931 9.202182 4.306092 2.860954 7.005359 4.701527 5.332941 6.245511 6.736489 2.180317 3.378247 1.110215 2.809684 2.176277 8.508131 8.519972 4.833050 2.656855 4.494425 4.463658 5.548629 5.188413 6.728314 6.671872 7.145304 7.492225 3.094736 2.484591 4.200904 4.065472 1.779428 0.000000 9.125245 9.278703 7.231229 9.239093 4.305993 2.865803 7.026582 5.378973 4.689980 6.765475 6.230965 3.383158 2.181047 2.811470 1.110127 2.176689 8.520705 8.581162 4.796430 2.663770 5.271798 5.602459 4.404297 4.522925 7.544062 7.146587 6.631793 6.708452 4.072858 4.202636 2.488409 3.094661 3.823554 2.628928 0.000000 9.367929 10.269581 8.087307 9.873718 4.765562 3.536678 7.599337 6.096533 5.134767 7.345040 6.566922 3.980614 2.186385 3.503284 1.107586 2.192881 8.974485 9.434680 4.871949 3.837191 6.285234 6.273371 4.552475 5.299129 8.252765 7.479312 6.699174 7.040790 4.223413 5.024508 2.497692 2.499352 4.355732 3.822832 1.779174 0.000000 10.425810 11.120031 8.948105 10.860197 5.530860 4.038006 8.536755 6.414834 6.428266 7.874178 7.886129 3.520332 3.518902 2.192466 2.191964 1.107272 9.986206 10.332477 5.695754 4.239392 6.492116 6.203005 6.223300 6.507769 8.559695 8.053717 8.067053 8.576406 3.849487 4.343680 4.344150 3.845820 2.538556 2.501377 2.500392 2.538956 0.000000 9.287845 10.686184 8.375406 10.058866 4.652640 3.433889 7.696059 5.638401 5.690460 6.951527 6.995041 2.837823 2.836994 2.180155 2.180265 1.109970 9.027086 9.750730 4.500859 4.088030 6.011385 5.364122 5.456003 6.064494 7.713725 6.915979 6.962196 7.779102 2.668097 3.834250 3.833356 2.663931 2.508707 3.091612 3.091822 2.508073 1.780991 0.000000 4.537689 2.709437 1.017560 3.211751 3.687123 4.591369 2.223067 3.097702 3.095210 2.949656 2.949671 5.591905 5.672786 6.756674 6.824516 7.528757 3.337532 2.103255 4.560631 4.176067 2.527133 4.072333 4.067826 2.519372 3.143540 3.976500 3.976648 3.141944 6.159894 5.265671 5.413675 6.236337 7.541417 6.541035 6.616108 7.644927 8.410777 8.023806 0.000000 2.742455 2.713089 3.210503 1.020188 6.406703 7.836555 3.355444 5.720794 5.730699 4.373813 4.388551 8.712393 8.751383 10.148505 10.182348 10.853398 2.149677 2.156390 6.672978 7.842978 5.807993 6.475360 6.493244 5.814810 4.200274 4.695997 4.709231 4.228146 8.854194 8.374037 8.442482 8.894240 10.807663 10.212841 10.250021 10.860791 11.873762 11.045068 4.142553 0.000000 1.0635225 0.1703379 0.1667371 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= 216 217 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10281 LenP2D= 33516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.150756784996 -805.033864209377 0.116892575618 -805.480243449943 -0.446379240566 -805.559060106182 -0.078816656239 -805.613004545521 -0.053944439339 -805.636010743975 -0.023006198454 -805.637256535930 -0.001245791955 -805.637294463976 -0.000037928047 -805.637299922851 -0.000005458875 -805.636890995894 0.000408926957 -805.636890101247 0.000000894647 -805.636891874784 -0.000001773536 -805.636892132277 -0.000000257493 -805.636892194232 -0.000000061955 -805.636892196621 -0.000000002389 -805.636892196925 -0.000000000304 -805.636892197044 -0.000000000119 -805.636892197032 0.000000000012 -805.636892197 18 8.021113540214e+02 -4.623843296902e+03 1.642313247295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57826833e+00 -2.68655925e-02 4.95518990e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001552160 -0.076000165 0.006614077 0.039705030 0.057108832 -0.005013517 0.010247699 -0.023570802 0.002018465 -0.023935242 0.006048586 -0.000498450 -0.002570786 0.007170443 -0.000634187 0.002478648 -0.007852971 0.000685354 0.018368836 0.004729816 -0.000483947 -0.003497931 -0.005345995 -0.004714374 -0.003497870 -0.004463183 0.005334915 -0.000231800 -0.008033129 -0.008650741 -0.000610865 -0.006325069 0.010304346 0.001455053 0.004813349 -0.004399494 0.001373836 0.005497156 0.003718746 -0.004492142 -0.002137288 -0.006677790 -0.004566546 -0.000924434 0.006762660 -0.006915962 0.002114454 -0.000241843 0.005540084 0.078608231 -0.006851369 -0.038885500 -0.050200907 0.004387101 0.000246797 0.002650267 -0.000261388 0.000205583 -0.001832191 0.000191206 -0.000549048 0.003411370 0.001313838 0.003672545 -0.000078867 0.001511965 0.003611248 -0.000320696 -0.001597693 -0.000364135 0.003082795 -0.001880409 0.002014064 0.000824464 0.002467299 -0.000522883 0.001953056 0.002150910 -0.000518283 0.001569216 -0.002436242 0.001982863 0.000405949 -0.002586651 -0.000063451 -0.002455471 0.001929454 -0.001824068 0.000893268 -0.000273605 -0.001886743 0.000970864 0.000224849 -0.000050258 -0.002765662 -0.001522985 -0.000951924 -0.000380904 -0.001201837 0.001026149 0.001801199 0.000881234 0.001017545 0.001626132 -0.001207777 -0.000975449 -0.000148722 0.001275366 -0.001436941 0.000678617 -0.000025881 0.001132564 -0.001991769 0.000138151 -0.000836239 0.009403717 -0.000787970 0.003553360 -0.000533558 0.000038215 0.078608231 0.014055306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.648242446375 -805.648313805755 -0.000071359380 -805.648127843542 0.000185962213 -805.648125207947 0.000002635595 -805.648128783478 -0.000003575531 -805.648128836467 -0.000000052989 -805.648128885257 -0.000000048790 -805.648128892783 -0.000000007526 -805.648128892955 -0.000000000172 -805.648128893033 -0.000000000078 -805.648128893012 0.000000000022 -805.648128893 11 8.015986814343e+02 -4.603290395566e+03 1.632296592450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761851 -18.750047 -14.053428 -14.038278 -10.044248 -10.023517 -9.973383 -9.912041 -9.912002 -9.909334 -9.905145 -9.905061 -9.904031 -9.891885 -9.891735 -9.891467 -9.891458 -9.889891 -0.989650 -0.963968 -0.901415 -0.835525 -0.772570 -0.748818 -0.706225 -0.688831 -0.667482 -0.659610 -0.608668 -0.597265 -0.573308 -0.560488 -0.540981 -0.533681 -0.513400 -0.495472 -0.465207 -0.462069 -0.448891 -0.434838 -0.425413 -0.403413 -0.400372 -0.392148 -0.387508 -0.381672 -0.374905 -0.370196 -0.366659 -0.352672 -0.349121 -0.347989 -0.343291 -0.331413 -0.318026 -0.317900 -0.305674 -0.298166 -0.293207 -0.285787 -0.283766 -0.272934 -0.256638 -0.252171 -0.251000 -0.240932 -0.228462 -0.218262 -0.059801 0.003720 0.036959 0.062148 0.075573 0.077173 0.084852 0.094790 0.095034 0.097597 0.104577 0.108447 0.112269 0.117319 0.121731 0.131075 0.142132 0.145200 0.146130 0.150080 0.153235 0.163222 0.167984 0.170325 0.173889 0.182378 0.183931 0.189029 0.191492 0.195283 0.197886 0.205859 0.207431 0.215359 0.218939 0.220897 0.227830 0.230330 0.233771 0.237841 0.252552 0.260009 0.274068 0.277559 0.282792 0.293001 0.294866 0.307028 0.315394 0.318739 0.325359 0.340824 0.343486 0.349690 0.358348 0.365316 0.367459 0.373991 0.382208 0.382977 0.385571 0.390719 0.412122 0.419209 0.435811 0.439557 0.448770 0.470707 0.477916 0.483935 0.485604 0.487897 0.503089 0.511957 0.513181 0.523891 0.538887 0.546891 0.561770 0.578806 0.586584 0.597272 0.637870 0.656047 0.669528 0.709098 0.713075 0.730611 0.742383 0.768498 0.779717 0.785782 0.794575 0.808349 0.816030 0.826110 0.830091 0.850409 0.862729 0.884521 0.897222 0.904506 0.918432 0.943937 0.967776 0.970321 0.974274 0.988786 1.008088 1.014548 1.030178 1.053321 1.085278 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13253 0.85914 0.97680 0.85390 1.30970 1.04242 1.02194 0.43970 0.21443 0.36889 1.13253 0.85919 0.97650 0.84215 1.21661 1.09918 1.06473 0.37468 0.28215 0.38895 1.15910 0.83119 0.81415 0.74846 0.95702 0.97048 1.20031 0.14658 0.13292 0.47924 1.15918 0.83109 0.83216 0.71182 0.99791 0.97316 1.14928 0.18518 0.08691 0.47230 1.17435 0.81404 0.71879 0.60322 0.86313 0.89369 0.85017 0.01289 0.10205 -0.02206 1.17435 0.81404 0.71958 0.59312 0.85622 0.88834 0.85937 0.02304 0.09869 -0.02118 1.17439 0.81393 0.73495 0.52273 0.90156 0.74912 0.90763 -0.03590 -0.12859 0.05152 1.17427 0.81415 0.71911 0.65467 0.86455 0.90159 0.89671 0.08144 0.21932 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AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000254321 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25450.inp" -scrdir="/scratch/" chk=000254321-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 000254321 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000881 0.000187 0.078640 0.027098 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.688178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.7469792808 224 520 224 68 68 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 40 40 40 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 0 228.16199999999986 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719425 0.000000 3.569501 2.385854 0.000000 2.375119 2.395512 2.238546 0.000000 4.951736 6.182383 3.808415 5.411772 0.000000 6.514162 7.261827 4.982817 6.824143 1.563831 0.000000 2.507297 3.626974 1.481642 2.363452 3.051517 4.500765 0.000000 4.556504 5.426492 3.171005 4.744709 1.553173 2.594481 2.574994 0.000000 4.556453 5.435976 3.169602 4.752044 1.552994 2.584634 2.571925 2.529526 0.000000 3.117442 4.640415 2.525613 3.460507 2.581502 3.976845 1.554002 1.545203 2.965434 0.000000 3.119768 4.653228 2.526906 3.472799 2.584332 3.972325 1.553807 2.970549 1.545242 2.538526 0.000000 7.271874 8.207974 5.961685 7.719660 2.588604 1.554027 5.425715 3.036447 3.969265 4.491584 5.171829 0.000000 7.257090 8.291915 6.022216 7.758903 2.583327 1.555677 5.448526 3.972906 3.082421 5.164486 4.514650 2.538594 0.000000 8.792160 9.425722 7.258907 9.143530 3.974385 2.582703 6.860688 4.499616 5.167137 5.998684 6.517298 1.548006 2.970889 0.000000 8.780179 9.499478 7.309326 9.177091 3.971806 2.585198 6.879256 5.177944 4.523240 6.517784 6.010219 2.973402 1.547711 2.535965 0.000000 9.336605 10.230454 7.999219 9.845323 4.473275 3.031196 7.504403 5.408030 5.430036 6.832206 6.850807 2.558590 2.557239 1.544577 1.544650 0.000000 1.254561 3.561678 2.344097 1.396766 4.457139 5.970991 1.550903 3.933422 3.934806 2.545139 2.550259 6.822966 6.834888 8.304529 8.314689 8.929386 0.000000 3.574075 1.253850 1.386591 1.435197 5.151590 6.367736 2.407809 4.434896 4.441599 3.509219 3.519921 7.315360 7.380714 8.624207 8.680250 9.385622 2.364128 0.000000 4.790143 6.865494 4.485680 5.733819 1.114127 2.176549 3.417053 2.167022 2.169994 2.821982 2.826928 2.846836 2.782102 4.259365 4.216989 4.592272 4.581297 5.737443 0.000000 6.897477 6.885020 4.772522 6.823225 2.178916 1.114998 4.631752 2.856818 2.786939 4.270464 4.225694 2.170519 2.173109 2.830965 2.834666 3.410891 6.172405 6.143653 3.085403 0.000000 5.155998 4.989254 2.919357 4.824219 2.186277 2.802098 2.880218 1.111871 2.832542 2.192027 3.410510 3.303495 4.267500 4.560796 5.301047 5.581588 4.309200 4.190558 3.087054 2.612981 0.000000 5.168953 6.283215 4.142380 5.549830 2.198411 2.851618 3.510393 1.104816 3.498140 2.158257 3.965958 2.685539 4.272484 4.146444 5.313210 5.222178 4.699156 5.319764 2.493248 3.252331 1.772361 0.000000 5.173677 6.297408 4.140905 5.563179 2.198152 2.833261 3.508947 3.498314 1.104718 3.962927 2.159392 4.294926 2.723990 5.316931 4.154757 5.258199 4.704768 5.330277 2.500080 3.141646 3.849064 4.355399 0.000000 5.152950 4.996484 2.913294 4.828165 2.184453 2.792424 2.873255 2.828395 1.111847 3.401383 2.190237 4.223399 3.400476 5.257854 4.624639 5.605568 4.307022 4.194116 3.088229 2.531593 2.678498 3.846746 1.771914 0.000000 3.405977 4.405209 2.712211 3.393537 3.536880 4.780478 2.185686 2.191121 3.970314 1.106381 3.498672 5.093590 6.095023 6.556918 7.361602 7.556714 2.787017 3.408855 3.828834 4.954265 2.510050 2.495152 5.011712 4.229225 0.000000 2.798021 5.477002 3.438213 3.890663 2.862767 4.310997 2.159875 2.187264 3.367309 1.107210 2.796228 4.700207 5.328555 6.247658 6.732960 6.973802 2.702882 4.282031 2.651939 4.844574 3.106822 2.485014 4.182129 4.071198 1.782742 0.000000 2.800144 5.487597 3.439122 3.901192 2.866863 4.308128 2.159911 3.373244 2.188174 2.797290 1.107119 5.369776 4.687169 6.759798 6.232321 6.993866 2.707334 4.290553 2.659009 4.805431 4.079953 4.185068 2.489137 3.106257 3.802098 2.598377 0.000000 3.412143 4.428037 2.713572 3.416308 3.539036 4.772113 2.185792 3.974509 2.191588 3.498766 1.106258 6.096133 5.135802 7.352671 6.579817 7.583512 2.796872 3.427770 3.834437 4.885802 4.237663 5.014379 2.496197 2.508922 4.339956 3.801987 1.783038 0.000000 7.111710 8.682722 6.367984 7.894629 2.794427 2.181691 5.591427 3.307335 4.257524 4.552476 5.287124 1.111455 2.826654 2.182498 3.393523 2.840283 6.852660 7.687552 2.599275 3.086532 3.880812 2.805602 4.499166 4.762018 5.200183 4.493479 5.254026 6.275772 0.000000 7.121205 7.781001 5.650970 7.401482 2.841352 2.199278 5.235361 2.679946 4.263173 4.133397 5.303949 1.105992 3.506707 2.173016 3.973911 3.504767 6.603302 6.946572 3.238189 2.498539 2.792820 2.096907 4.827530 4.409187 4.518191 4.460021 5.586754 6.267402 1.780334 0.000000 7.092562 7.933275 5.760559 7.470699 2.832315 2.202859 5.274859 4.296782 2.724506 5.314148 4.144478 3.508003 1.106299 3.973731 2.174276 3.504963 6.622701 7.064537 3.137351 2.506229 4.511650 4.834454 2.085092 2.943983 6.297788 5.540547 4.402979 4.552887 3.843603 4.363831 0.000000 7.095541 8.765669 6.426902 7.934591 2.787423 2.180121 5.614026 4.218444 3.402319 5.245387 4.613833 2.821857 1.111464 3.387311 2.181369 2.836097 6.864735 7.752431 2.522656 3.086578 4.763030 4.405840 2.949356 4.013188 6.225396 5.174429 4.518380 5.300562 2.655440 3.839328 1.779990 0.000000 9.389094 10.152966 8.009937 9.821468 4.770703 3.534507 7.571883 5.089913 6.090724 6.543050 7.352294 2.186812 3.978944 1.107484 3.503173 2.192616 8.959929 9.347012 4.936755 3.832741 5.193746 4.518066 6.296483 6.232007 6.992352 6.719134 7.528319 8.251545 2.500061 2.497654 5.024580 4.218128 0.000000 9.135021 9.198008 7.175932 9.202183 4.306092 2.860955 7.005359 4.701528 5.332942 6.245512 6.736489 2.180317 3.378247 1.110215 2.809684 2.176276 8.508131 8.519973 4.833049 2.656856 4.494425 4.463659 5.548629 5.188413 6.728315 6.671872 7.145304 7.492225 3.094736 2.484591 4.200903 4.065471 1.779428 0.000000 9.125245 9.278702 7.231229 9.239093 4.305992 2.865803 7.026581 5.378973 4.689980 6.765474 6.230964 3.383157 2.181048 2.811470 1.110127 2.176689 8.520704 8.581162 4.796430 2.663769 5.271798 5.602458 4.404297 4.522925 7.544061 7.146587 6.631792 6.708452 4.072858 4.202635 2.488409 3.094661 3.823554 2.628927 0.000000 9.367929 10.269582 8.087308 9.873718 4.765562 3.536679 7.599337 6.096534 5.134768 7.345041 6.566922 3.980614 2.186386 3.503285 1.107586 2.192881 8.974485 9.434680 4.871949 3.837192 6.285235 6.273371 4.552476 5.299130 8.252766 7.479312 6.699174 7.040791 4.223414 5.024508 2.497692 2.499352 4.355732 3.822832 1.779175 0.000000 10.425810 11.120031 8.948106 10.860197 5.530860 4.038007 8.536755 6.414835 6.428267 7.874179 7.886129 3.520333 3.518903 2.192467 2.191965 1.107273 9.986206 10.332477 5.695754 4.239393 6.492116 6.203005 6.223300 6.507769 8.559696 8.053717 8.067053 8.576407 3.849488 4.343680 4.344150 3.845820 2.538556 2.501377 2.500392 2.538957 0.000000 9.287845 10.686184 8.375406 10.058866 4.652640 3.433889 7.696059 5.638401 5.690460 6.951528 6.995041 2.837823 2.836994 2.180155 2.180265 1.109969 9.027086 9.750730 4.500858 4.088030 6.011385 5.364122 5.456003 6.064494 7.713725 6.915979 6.962196 7.779102 2.668098 3.834249 3.833355 2.663931 2.508707 3.091612 3.091821 2.508072 1.780991 0.000000 4.537690 2.709436 1.017560 3.211751 3.687123 4.591369 2.223067 3.097703 3.095211 2.949656 2.949671 5.591905 5.672787 6.756675 6.824516 7.528757 3.337533 2.103255 4.560631 4.176067 2.527133 4.072333 4.067827 2.519372 3.143540 3.976500 3.976649 3.141945 6.159894 5.265672 5.413676 6.236338 7.541418 6.541036 6.616108 7.644928 8.410777 8.023806 0.000000 2.742455 2.713089 3.210502 1.020188 6.406703 7.836555 3.355444 5.720794 5.730699 4.373812 4.388551 8.712393 8.751383 10.148505 10.182348 10.853398 2.149677 2.156390 6.672978 7.842978 5.807993 6.475360 6.493244 5.814810 4.200274 4.695997 4.709231 4.228145 8.854194 8.374037 8.442482 8.894240 10.807663 10.212841 10.250021 10.860792 11.873763 11.045068 4.142553 0.000000 C14H22N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:16,14,15,12,13,8,9,10,11,6,5,17,18,7,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:12.3,13.3,17.1,18.1/rA:40O1O1NNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s5;s5;s7s8;s7s9;s6;s6;s12;s13;s14s15;s1s4s7;s2s3s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0635224 0.1703379 0.1667371 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= 11628 NPrTT= 58414 LenC2= 10281 LenP2D= 33516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.07D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.163309870417 -804.950077111665 0.213232758751 -805.459173674689 -0.509096563024 -805.590429599437 -0.131255924749 -805.618664201407 -0.028234601970 -805.646725815093 -0.028061613686 -805.647603654299 -0.000877839206 -805.647681777055 -0.000078122755 -805.647698222612 -0.000016445558 -805.648276330036 -0.000578107423 -805.648273989938 0.000002340098 -805.648277229101 -0.000003239163 -805.648277217757 0.000000011344 -805.648277296579 -0.000000078822 -805.648277299816 -0.000000003236 -805.648277300129 -0.000000000313 -805.648277300240 -0.000000000111 -805.648277300258 -0.000000000018 -805.648277300 18 8.015980900736e+02 -4.603289708037e+03 1.632296361382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.10D+02 7.26D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 6.78D+01 2.41D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.97D-01 6.58D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.37D-04 1.34D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.98D-08 1.28D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.70D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 6.38D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.606 -5.862 150.417 0.865 -2.993 131.780 281.995 -23.469 310.573 3.920 -18.573 215.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3220.400S 2018-02-14T10:47:44.000+01:00 -18.76185 -18.75005 -14.05342 -14.03827 -10.04425 -10.02352 -9.97339 -9.91204 -9.91202 -9.90934 -9.90515 -9.90507 -9.90404 -9.89189 -9.89175 -9.89148 -9.89147 -9.88990 -0.98965 -0.96397 -0.90141 -0.83553 -0.77258 -0.74883 -0.70623 -0.68883 -0.66748 -0.65961 -0.60867 -0.59726 -0.57331 -0.56049 -0.54098 -0.53368 -0.51340 -0.49547 -0.46521 -0.46207 -0.44891 -0.43483 -0.42543 -0.40341 -0.40037 -0.39215 -0.38751 -0.38167 -0.37490 -0.37020 -0.36666 -0.35267 -0.34912 -0.34799 -0.34329 -0.33141 -0.31803 -0.31790 -0.30567 -0.29817 -0.29321 -0.28579 -0.28377 -0.27293 -0.25664 -0.25217 -0.25100 -0.24093 -0.22846 -0.21826 -0.05980 0.00372 0.03696 0.06215 0.07557 0.07716 0.08484 0.09478 0.09503 0.09760 0.10458 0.10845 0.11227 0.11732 0.12173 0.13107 0.14214 0.14520 0.14614 0.15009 0.15324 0.16322 0.16799 0.17033 0.17389 0.18237 0.18393 0.18903 0.19150 0.19528 0.19788 0.20586 0.20743 0.21536 0.21894 0.22090 0.22783 0.23033 0.23377 0.23784 0.25254 0.26001 0.27407 0.27755 0.28278 0.29300 0.29486 0.30704 0.31539 0.31874 0.32536 0.34082 0.34349 0.34969 0.35833 0.36533 0.36746 0.37401 0.38221 0.38299 0.38557 0.39075 0.41213 0.41921 0.43581 0.43956 0.44877 0.47070 0.47792 0.48394 0.48560 0.48790 0.50309 0.51196 0.51316 0.52388 0.53888 0.54686 0.56175 0.57881 0.58655 0.59727 0.63786 0.65605 0.66953 0.70912 0.71301 0.73061 0.74242 0.76849 0.77973 0.78578 0.79457 0.80829 0.81601 0.82611 0.83008 0.85040 0.86273 0.88451 0.89721 0.90446 0.91841 0.94393 0.96776 0.97031 0.97426 0.98879 1.00811 1.01453 1.03020 1.05331 1.08528 1.09363 1.10569 1.12173 1.14352 1.14741 1.14925 1.15492 1.16658 1.17204 1.18874 1.20205 1.23886 1.24446 1.25214 1.32595 1.32844 1.33799 1.40416 1.41777 1.45160 1.49771 1.50604 1.63495 1.67840 1.71840 22.35531 22.42231 22.48230 22.54702 22.58971 22.59768 22.61017 22.63597 22.66217 22.67305 22.68859 22.69339 22.70550 22.71876 31.43550 31.51333 41.52983 41.55110 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.219452 -0.236657 -0.439385 -0.399032 -0.010452 -0.005641 0.308157 -0.504149 -0.502210 -0.473958 -0.472393 -0.470926 -0.467353 -0.409593 -0.407392 -0.381703 0.125705 0.157456 0.211014 0.194334 0.197342 0.230743 0.227922 0.196090 0.217385 0.233414 0.233738 0.217266 0.194388 0.211177 0.207521 0.193287 0.198156 0.190715 0.191206 0.198041 0.200956 0.188883 0.326586 0.348814 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 O O N N C C C C C C C C C C C C C C -0.219452 -0.236657 -0.112799 -0.050217 0.200562 0.188693 0.308157 -0.076063 -0.078198 -0.023159 -0.021389 -0.065362 -0.066545 -0.020722 -0.018144 0.008135 0.125705 0.157456 0.00000 1.64021133e+00 -2.78888874e-02 2.29905407e-03 2.06606159e+02 -5.86153793e+00 1.50417021e+02 8.64624299e-01 -2.99340370e+00 1.31779992e+02 -6.3651 -4.5204 0.0003 0.0006 0.0009 17.5567 24.8976 31.4301 70.5218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4899 31.3599 70.5195 92.1740 107.3955 158.5778 170.2549 180.4085 186.5790 210.5697 213.5839 299.0068 333.6907 344.0894 354.1722 388.5295 408.9535 417.0312 430.2425 457.9877 466.3455 480.1499 488.0044 576.9606 589.6254 606.5964 637.8893 645.3617 693.9817 733.2159 747.5800 776.5016 782.1000 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1.3138 1.9054 1.2232 1.2357 1.1811 1.0786 1.3466 1.4082 1.2588 2.3435 1.3044 2.4224 1.3636 1.3861 1.5101 1.5258 1.5292 1.7532 1.6913 1.6773 1.6984 1.8244 1.6715 1.3506 1.3614 1.3715 1.3738 1.3753 1.3782 1.3741 1.4059 1.4040 14.1232 16.4865 5.4083 5.4708 5.4711 5.4635 5.4928 5.5194 5.4967 5.4987 5.5092 5.5819 5.6007 5.9003 5.9140 5.9504 5.9354 6.0045 5.9588 5.9805 6.0548 6.0731 8.1946 8.2923 0.0447 0.4945 0.0113 0.1228 1.4027 1.4529 0.3854 0.5835 1.6629 0.0197 2.3705 0.3562 10.2374 1.2941 0.0820 3.1348 7.8480 3.2004 0.6177 59.4779 1.0509 0.1999 24.8477 5.7583 3.6968 11.9071 2.6362 124.2059 0.5023 60.8405 18.5007 0.1106 0.1371 1.8686 6.0401 3.8978 2.2165 11.5676 2.0999 12.4122 21.5042 11.2889 1.6097 8.9963 6.1289 20.9207 1.0606 1.1856 9.6534 0.2846 2.7845 1.0472 1.2883 0.0203 0.0875 7.4131 0.9228 20.8686 2.4440 50.7401 0.1056 16.3975 5.9905 5.6558 15.5699 18.1861 1.4610 159.2150 0.4013 58.4741 8.6302 0.2218 0.1754 0.4305 1.9609 12.2322 15.0473 14.0392 9.9175 4.8992 1.5039 8.8622 2.6247 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