Gaussian 09 GINC-KIMIK2067 CBGUSER 000257481 EM64L-G09RevD.01 23-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 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,17,14,15,6,13,16,5,7,4,1,3,2/E:(1,2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,15.1,16.1/rA:40O1OO1NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s5;s7;s7;s1s4;s13;s14;s2s3s15;s2;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22176.inp" -scrdir="/scratch/" chk=000257481.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257481 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 17 17 17 13 16 17 16 7 13 35 6 8 9 10 7 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 36 16 37 38 39 40 1.2199 1.379 1.4531 1.2085 1.5108 1.3878 1.0168 1.5518 1.5473 1.5385 1.5428 1.5463 1.1166 1.1085 1.5362 1.5425 1.0941 1.0953 1.0942 1.0942 1.0952 1.0953 1.0926 1.0943 1.0952 1.0991 1.0952 1.0975 1.0944 1.0933 1.102 1.505 1.3325 1.0982 1.4826 1.0948 1.0947 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 13 6 6 6 8 8 9 5 5 5 7 7 18 4 4 4 6 6 11 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 1 1 4 13 13 15 14 14 16 2 2 3 2 2 2 38 38 39 2 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 17 17 17 17 17 17 17 13 35 35 8 9 10 9 10 10 7 18 19 18 19 19 6 11 12 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 14 14 15 36 36 16 37 37 3 15 15 38 39 40 39 40 40 116.516 123.516 116.6905 119.7414 107.2641 112.8502 110.7749 108.381 108.0454 109.3661 120.7438 108.3651 107.6758 106.8639 107.8434 104.1592 110.516 106.9175 107.5814 113.5991 108.7102 109.3427 111.4453 111.5221 111.6716 107.2508 107.304 107.4011 111.1325 111.5856 111.1283 108.2616 107.3198 107.2174 112.1921 111.4987 111.1027 107.5191 107.1254 107.1406 112.0115 112.2665 110.1836 108.2575 106.9572 106.8934 111.9375 111.6264 111.0141 107.6226 106.8905 107.5041 123.9618 121.5536 114.461 123.0157 114.009 122.9181 120.8129 123.9024 115.2774 122.0262 108.1658 129.8045 109.3639 109.8125 102.5201 110.7271 111.9866 112.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 13 13 13 35 35 35 7 7 35 35 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 11 11 11 1 1 4 4 13 13 36 36 14 14 37 37 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 17 7 7 7 7 7 7 13 13 13 13 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 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 15 38 39 40 6 11 12 6 11 12 1 14 1 14 7 18 19 7 18 19 7 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 11 12 4 11 12 4 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 36 15 36 16 37 16 37 2 3 2 3 1.3199 -179.2982 64.0585 -57.6338 -176.9587 -58.4718 177.4312 60.0738 118.8895 -5.2076 -122.5649 -0.7923 -179.0451 -178.077 3.6702 158.9883 35.4079 -76.6973 39.6943 -83.8861 164.0087 -83.3117 153.1079 41.0027 177.714 -62.4579 57.7163 -60.1607 59.6674 179.8417 58.2486 178.0767 -61.749 54.8136 -66.1309 174.2552 -63.8318 175.2237 55.6098 178.6003 57.6558 -61.9581 65.4527 -55.2174 -174.6588 -177.3258 62.004 -57.4374 -59.5474 179.7824 60.3411 -74.1098 46.058 168.0345 50.179 170.3468 -67.6767 161.6546 -78.1776 43.7989 61.1918 -60.859 -179.8757 -60.9915 176.9577 57.941 177.3838 55.333 -63.6838 56.1452 176.8603 -63.2124 175.8459 -63.439 56.4883 -59.6237 61.0914 -178.9813 110.9006 -66.4203 -70.8 111.8791 -177.7541 1.2194 -0.6696 178.3038 174.9031 -5.7791 -4.1547 175.1631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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= 11026 NPrTT= 55041 LenC2= 9826 LenP2D= 31379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.16D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00228 0.00231 0.00235 0.00267 0.00290 0.00352 0.00527 0.00624 0.00834 0.00982 0.01104 0.01793 0.01944 0.01995 0.02093 0.02453 0.02925 0.03173 0.03952 0.04241 0.04548 0.04702 0.05241 0.05273 0.05296 0.05362 0.05431 0.05450 0.05513 0.05535 0.05557 0.05592 0.05623 0.05723 0.06160 0.07239 0.10069 0.10155 0.10595 0.13498 0.13759 0.14684 0.14943 0.15480 0.15793 0.15869 0.15933 0.15969 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16067 0.16090 0.16176 0.16278 0.16418 0.19137 0.21101 0.21851 0.22566 0.23172 0.24751 0.25021 0.25572 0.26119 0.26626 0.27842 0.28031 0.28301 0.28562 0.28960 0.29204 0.31004 0.32007 0.32734 0.33203 0.33400 0.33679 0.33791 0.33966 0.33987 0.34181 0.34203 0.34208 0.34226 0.34232 0.34243 0.34260 0.34281 0.34305 0.34319 0.34320 0.34329 0.34368 0.34453 0.34627 0.34927 0.38201 0.40473 0.44893 0.47426 0.49454 0.60423 0.82684 0.98295 RFO step: Lambda=-3.31648154D-07. 1 2 3 0.00173937 0.00000140 0.00000000 0.00000078 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.41160 2.65085 2.80018 2.37124 2.83573 2.60635 1.93189 2.96398 2.94499 2.93269 2.93893 2.96347 2.09113 2.09705 2.92437 2.94297 2.09098 2.08973 2.09165 2.08843 2.08914 2.09169 2.08404 2.09184 2.09161 2.08769 2.09136 2.08352 2.08851 2.08830 2.08280 2.83737 2.57628 2.07366 2.80342 2.07134 2.08450 2.08464 2.07633 2.01344 2.19927 2.03679 2.04605 1.84690 1.97982 1.96058 1.88367 1.87559 1.91174 2.15176 1.88392 1.86694 1.84023 1.85053 1.85107 1.94328 1.85271 1.89347 1.99672 1.87817 1.89713 1.93347 1.93721 1.93907 1.88746 1.88265 1.88185 1.94215 1.95602 1.91668 1.88741 1.88287 1.87600 1.96733 1.93454 1.92144 1.88400 1.87436 1.87897 1.95952 1.92478 1.92102 1.89093 1.88252 1.88289 1.92630 1.91910 1.93023 1.89217 1.89492 1.90038 2.17292 2.08286 2.02735 2.18912 2.00602 2.08348 2.11265 2.14500 2.02512 2.14961 1.91427 2.21929 1.92308 1.92451 1.83033 1.90298 1.94069 1.94163 0.00308 3.13967 1.06049 -1.04098 -3.13277 -1.01606 3.08376 1.04760 2.17718 -0.00619 -2.04235 -0.02425 3.10596 3.06545 -0.08752 2.89610 0.74621 -1.23913 0.83432 -1.31557 2.98228 -1.34548 2.78781 0.80247 3.07785 -1.10822 0.98556 -1.08051 1.01661 3.11038 0.97979 3.07691 -1.11250 0.94278 -1.17307 3.02632 -1.09759 3.06975 0.98595 -3.13454 1.03280 -1.05099 1.18532 -0.92860 -3.00554 -3.07348 1.09579 -0.98115 -1.03145 3.13783 1.06088 -1.21443 0.88604 2.99591 0.95507 3.05554 -1.11777 2.91340 -1.26932 0.84056 0.98055 -1.12997 3.07778 -1.16958 3.00309 0.92765 3.01425 0.90373 -1.17170 0.97448 3.06113 -1.12271 3.07900 -1.11754 0.98180 -1.03289 1.05376 -3.13008 2.49835 -0.53958 -0.63248 2.61277 -3.07894 0.03065 -0.04522 3.06437 -3.13947 -0.00314 0.03202 -3.11483 0.00009 0.00004 0.00000 0.00010 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00003 -0.00003 0.00000 0.00010 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00006 -0.00003 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00006 -0.00006 0.00015 0.00003 0.00010 0.00011 -0.00006 -0.00001 0.00002 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00005 0.00004 0.00004 0.00003 0.00004 0.00006 0.00004 0.00005 0.00003 0.00004 0.00003 0.00001 0.00004 0.00003 0.00005 0.00002 0.00001 -0.00006 0.00003 0.00003 0.00005 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00004 -0.00007 -0.00016 0.00016 0.00008 -0.00001 -0.00001 0.00005 -0.00010 0.00005 -0.00017 0.00015 0.00002 -0.00014 -0.00001 0.00003 0.00008 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 -0.00008 -0.00001 -0.00006 0.00007 0.00006 0.00002 0.00002 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-0.00005 -0.00010 -0.00015 0.00103 -0.00086 0.00109 -0.00080 -0.00005 0.00009 -0.00011 -0.00003 0.00008 -0.00005 0.00001 0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00012 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00014 0.00007 -0.00005 0.00000 0.00004 0.00003 -0.00007 -0.00009 0.00000 0.00008 -0.00006 0.00002 0.00003 0.00001 -0.00004 0.00007 0.00013 -0.00017 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00016 -0.00004 0.00001 -0.00004 -0.00005 0.00002 -0.00008 0.00001 -0.00002 0.00007 0.00000 -0.00002 -0.00004 -0.00003 0.00004 0.00008 -0.00002 -0.00003 0.00011 -0.00008 0.00001 0.00001 -0.00002 0.00011 -0.00001 -0.00009 0.00019 -0.00010 -0.00011 -0.00002 0.00014 -0.00012 -0.00003 -0.00008 0.00010 0.00002 -0.00003 -0.00005 0.00003 0.00008 -0.00005 0.00004 -0.00024 -0.00264 -0.00267 -0.00256 -0.00030 -0.00024 -0.00017 -0.00100 -0.00094 -0.00087 -0.00005 0.00040 0.00066 0.00110 -0.00033 -0.00031 -0.00041 -0.00027 -0.00024 -0.00035 -0.00034 -0.00032 -0.00042 -0.00043 -0.00043 -0.00042 -0.00041 -0.00042 -0.00041 -0.00037 -0.00037 -0.00036 0.00012 0.00002 0.00001 0.00011 0.00001 0.00000 0.00011 0.00002 0.00000 -0.00080 -0.00073 -0.00069 -0.00079 -0.00072 -0.00068 -0.00085 -0.00078 -0.00074 0.00031 0.00018 0.00016 0.00030 0.00016 0.00015 0.00036 0.00022 0.00021 0.00015 0.00015 0.00022 0.00013 0.00012 0.00019 0.00013 0.00012 0.00019 0.00059 0.00066 0.00065 0.00078 0.00085 0.00084 0.00076 0.00083 0.00082 0.00023 0.00041 -0.00019 -0.00001 0.00038 0.00026 0.00019 0.00006 -0.00009 -0.00037 0.00003 -0.00026 0.00011 0.00012 -0.00001 0.00009 0.00002 -0.00006 0.00003 0.00002 -0.00002 0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00006 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00004 0.00004 0.00002 0.00005 0.00002 0.00003 0.00005 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00003 0.00004 0.00001 -0.00013 0.00005 -0.00001 -0.00004 -0.00003 -0.00012 0.00009 0.00000 -0.00001 0.00007 -0.00001 -0.00008 0.00008 -0.00016 0.00011 0.00009 -0.00001 -0.00017 0.00008 0.00006 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00008 -0.00005 -0.00005 0.00002 0.00002 0.00003 -0.00006 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00002 0.00002 0.00009 0.00002 -0.00006 0.00004 -0.00006 0.00003 0.00004 0.00002 0.00008 0.00001 -0.00008 0.00016 -0.00009 -0.00010 0.00000 0.00005 -0.00006 0.00001 -0.00005 0.00003 0.00004 0.00000 0.00004 -0.00003 0.00003 -0.00007 0.00094 -0.00113 -0.00183 -0.00182 -0.00175 -0.00043 -0.00038 -0.00037 -0.00058 -0.00053 -0.00052 -0.00050 0.00052 -0.00035 0.00067 -0.00251 -0.00218 -0.00228 -0.00241 -0.00208 -0.00219 -0.00248 -0.00216 -0.00226 -0.00002 -0.00003 -0.00002 -0.00019 -0.00020 -0.00018 -0.00011 -0.00012 -0.00010 -0.00026 -0.00024 -0.00028 -0.00015 -0.00013 -0.00017 -0.00018 -0.00016 -0.00020 0.00003 0.00004 0.00007 0.00004 0.00005 0.00008 0.00007 0.00008 0.00011 0.00055 0.00036 0.00045 0.00026 0.00007 0.00016 0.00034 0.00015 0.00024 -0.00043 -0.00039 -0.00033 -0.00033 -0.00028 -0.00023 -0.00041 -0.00036 -0.00031 0.00042 0.00044 0.00044 0.00046 0.00048 0.00048 0.00056 0.00058 0.00059 0.00131 0.00159 0.00034 0.00063 0.00039 0.00020 0.00009 -0.00009 0.00095 -0.00123 0.00112 -0.00106 2.41171 2.65097 2.80017 2.37132 2.83574 2.60629 1.93192 2.96401 2.94496 2.93269 2.93897 2.96349 2.09110 2.09706 2.92430 2.94300 2.09102 2.08976 2.09169 2.08847 2.08918 2.09172 2.08405 2.09188 2.09165 2.08771 2.09141 2.08354 2.08853 2.08836 2.08281 2.83736 2.57632 2.07367 2.80344 2.07135 2.08453 2.08468 2.07634 2.01330 2.19932 2.03678 2.04601 1.84687 1.97969 1.96067 1.88367 1.87558 1.91181 2.15175 1.88383 1.86701 1.84006 1.85064 1.85116 1.94327 1.85254 1.89355 1.99678 1.87818 1.89716 1.93344 1.93719 1.93908 1.88748 1.88266 1.88187 1.94212 1.95611 1.91664 1.88737 1.88289 1.87602 1.96736 1.93447 1.92142 1.88401 1.87439 1.87898 1.95952 1.92468 1.92100 1.89095 1.88261 1.88290 1.92624 1.91914 1.93016 1.89220 1.89496 1.90040 2.17300 2.08287 2.02727 2.18929 2.00594 2.08338 2.11265 2.14505 2.02506 2.14963 1.91422 2.21931 1.92312 1.92451 1.83037 1.90296 1.94071 1.94156 0.00402 3.13854 1.05867 -1.04280 -3.13452 -1.01649 3.08338 1.04723 2.17660 -0.00672 -2.04287 -0.02475 3.10648 3.06510 -0.08686 2.89359 0.74403 -1.24141 0.83191 -1.31765 2.98009 -1.34797 2.78565 0.80021 3.07783 -1.10825 0.98554 -1.08070 1.01641 3.11020 0.97968 3.07679 -1.11261 0.94251 -1.17331 3.02604 -1.09774 3.06962 0.98578 -3.13472 1.03265 -1.05119 1.18535 -0.92855 -3.00546 -3.07344 1.09584 -0.98107 -1.03137 3.13791 1.06100 -1.21389 0.88639 2.99636 0.95533 3.05561 -1.11761 2.91373 -1.26917 0.84079 0.98012 -1.13036 3.07745 -1.16990 3.00280 0.92742 3.01385 0.90337 -1.17201 0.97490 3.06157 -1.12227 3.07945 -1.11706 0.98229 -1.03233 1.05434 -3.12950 2.49966 -0.53799 -0.63213 2.61340 -3.07855 0.03086 -0.04513 3.06428 -3.13853 -0.00437 0.03314 -3.11589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.007933 0.001739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.664920e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 17 17 17 13 16 17 16 7 13 35 6 8 9 10 7 18 19 11 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 36 16 37 38 39 40 1.2762 1.4028 1.4818 1.2548 1.5006 1.3792 1.0223 1.5685 1.5584 1.5519 1.5552 1.5682 1.1066 1.1097 1.5475 1.5574 1.1065 1.1058 1.1069 1.1051 1.1055 1.1069 1.1028 1.107 1.1068 1.1048 1.1067 1.1026 1.1052 1.1051 1.1022 1.5015 1.3633 1.0973 1.4835 1.0961 1.1031 1.1031 1.0987 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 13 6 6 6 8 8 9 5 5 5 7 7 18 4 4 4 6 6 11 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 1 1 4 13 13 15 14 14 16 2 2 3 2 2 2 38 38 39 2 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 17 17 17 17 17 17 17 13 35 35 8 9 10 9 10 10 7 18 19 18 19 19 6 11 12 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 14 14 15 36 36 16 37 37 3 15 15 38 39 40 39 40 40 115.3615 126.0087 116.6994 117.2298 105.8197 113.4351 112.333 107.9263 107.4635 109.5344 123.2868 107.9405 106.9677 105.4371 106.0276 106.0582 111.3419 106.1527 108.4878 114.4035 107.611 108.6974 110.7797 110.994 111.1005 108.1434 107.8678 107.822 111.2769 112.072 109.818 108.1409 107.8807 107.4869 112.7194 110.8407 110.0902 107.9454 107.3931 107.6568 112.2725 110.2815 110.0666 108.3425 107.8603 107.8815 110.3686 109.9565 110.5939 108.4134 108.5711 108.884 124.4992 119.3389 116.1587 125.4275 114.9367 119.3748 121.0461 122.8994 116.031 123.1637 109.6799 127.1557 110.1842 110.2664 104.8701 109.0329 111.1931 111.2475 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 17 17 16 16 16 13 13 13 35 35 35 7 7 35 35 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 18 18 18 19 19 19 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 11 11 11 1 1 4 4 13 13 36 36 14 14 37 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 7 7 7 7 7 7 13 13 13 13 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 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 15 38 39 40 6 11 12 6 11 12 1 14 1 14 7 18 19 7 18 19 7 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 4 11 12 4 11 12 4 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 36 15 36 16 37 16 37 2 3 2 0.1765 179.8897 60.7618 -59.6437 -179.4944 -58.2159 176.6862 60.0229 124.7434 -0.3546 -117.0178 -1.3894 177.9584 175.6374 -5.0148 165.9343 42.7545 -70.997 47.8032 -75.3766 170.8719 -77.0905 159.7296 45.9781 176.3478 -63.4961 56.4682 -61.9087 58.2475 178.2118 56.1378 176.2939 -63.7418 54.0171 -67.2118 173.3955 -62.8874 175.8837 56.491 -179.5958 59.1753 -60.2174 67.9137 -53.2046 -172.2046 -176.0975 62.7843 -56.2158 -59.0976 179.7842 60.7841 -69.5819 50.7662 171.6531 54.7216 175.0698 -64.0433 166.9253 -72.7266 48.1603 56.1815 -64.7425 176.344 -67.0118 172.0642 53.1507 172.7039 51.7799 -67.1336 55.8336 175.3899 -64.3268 176.4136 -64.0301 56.2532 -59.1802 60.376 -179.3406 143.1451 -30.9158 -36.2383 149.7007 -176.41 1.7564 -2.5909 175.5755 -179.8786 -0.1798 1.8347 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 218.1439999999999 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4.971096 4.707655 4.695667 2.522953 0.000000 1.276166 4.903798 4.449295 1.379219 3.974901 3.157292 2.566630 4.800394 3.630724 5.245246 3.779394 3.106318 0.000000 2.400152 3.642072 2.949272 2.445931 5.052941 4.522120 3.886598 5.861031 4.290886 6.298614 4.829333 4.486527 1.501473 0.000000 3.599796 2.360123 2.454377 2.992814 5.251512 5.074540 4.460750 6.162105 4.152046 6.346590 5.077113 5.364841 2.546798 1.363310 0.000000 4.819032 1.402770 1.254804 4.451497 6.636927 6.542680 5.932430 7.462545 5.417245 7.713245 6.481166 6.769051 3.899851 2.479013 1.483506 0.000000 7.218843 1.481791 2.739126 6.618839 8.421693 8.612906 8.040624 9.244118 7.003681 9.301843 8.317697 9.020541 6.265615 4.902250 3.731142 2.438056 0.000000 2.403550 7.087714 7.003064 2.678035 2.180340 1.106581 2.146533 2.546912 2.960121 3.502945 3.518468 2.720725 2.778878 4.164232 4.913103 6.328698 8.514443 0.000000 3.945650 8.232509 8.410637 3.443136 2.169667 1.109710 2.156774 2.776256 3.526497 2.690828 2.924201 2.594505 4.098928 5.529344 6.146777 7.621255 9.704700 1.770687 0.000000 5.567684 8.119688 8.779607 5.359019 2.208292 3.481530 4.899551 1.106497 2.776733 2.721403 5.465840 5.996279 5.643396 6.551626 6.667952 7.876748 9.439352 3.616883 3.757798 0.000000 4.046286 7.539285 7.743459 4.464200 2.210521 2.761789 4.177826 1.105835 2.749117 3.490910 5.205054 5.046123 4.398317 5.376218 5.782103 7.012370 8.869418 2.357976 3.224989 1.791441 0.000000 5.052268 8.859817 9.189056 5.085115 2.212641 2.703280 4.262947 1.106854 3.495961 2.790264 5.008309 4.974338 5.385236 6.595215 7.034717 8.383112 10.257731 2.769503 2.531506 1.789136 1.788081 0.000000 3.421480 5.079996 5.654986 2.948523 2.207828 2.833656 3.407269 2.790145 1.105147 3.513269 4.192440 4.726542 3.006595 3.530352 3.496495 4.722988 6.460394 2.774209 3.867949 3.174310 2.565064 3.801315 0.000000 4.351018 5.072634 6.135760 2.783157 2.218110 2.948295 3.046380 3.502341 1.105524 2.801058 3.126014 4.594175 3.550953 4.069768 3.742101 5.008143 6.503426 3.486020 3.873847 3.781739 3.796211 4.382961 1.790067 0.000000 5.123253 5.903831 6.996514 4.220907 2.190516 3.555280 4.312246 2.714965 1.106874 2.775820 4.592651 5.779840 4.650666 5.148209 4.824821 5.925566 7.214581 3.890764 4.345415 2.512277 3.033991 3.752501 1.788208 1.784028 0.000000 5.766509 7.575372 8.602428 4.125355 2.227048 2.944746 3.309093 3.501282 2.809991 1.102827 2.695230 4.591655 5.242321 6.212185 6.152675 7.501522 9.001847 3.978887 3.114222 3.739943 4.383168 3.827687 3.836207 2.620943 3.143114 0.000000 5.951416 8.866717 9.620634 4.900483 2.206577 2.802565 3.771596 2.777407 3.510887 1.106952 3.638118 4.697024 5.804981 7.006159 7.207143 8.619330 10.314886 3.699179 2.436946 3.088734 3.811020 2.599049 4.378099 3.825037 3.793121 1.787131 0.000000 6.339535 8.114183 9.191930 5.181761 2.196890 3.547081 4.493061 2.710486 2.785540 1.106830 4.314660 5.771845 6.010709 6.929138 6.826200 8.100437 9.485494 4.322790 3.693726 2.450504 3.724791 3.097109 3.801811 3.148707 2.563925 1.780748 1.787082 0.000000 4.856580 6.334472 7.207802 2.676643 3.091228 2.962768 2.216124 4.644824 3.144709 2.972980 1.104757 3.505936 4.021228 4.852503 4.808717 6.153698 7.769858 3.895442 3.453092 5.179186 5.166357 5.087803 3.814485 2.384617 3.916986 2.157982 3.567037 3.785912 0.000000 4.797221 6.888098 7.347554 2.719223 4.350824 3.564427 2.192460 5.807703 4.590972 4.408643 1.106702 2.695474 4.024511 4.915448 5.166915 6.477982 8.279098 4.328542 3.850123 6.547559 6.189585 6.066834 4.994302 3.904239 5.519397 3.692217 4.698046 5.372133 1.792986 0.000000 5.169884 7.928801 8.494487 3.408856 3.444880 2.821722 2.186605 4.786939 4.199417 3.107883 1.102551 2.818188 4.682253 5.844863 6.140207 7.559946 9.381069 3.830249 2.708157 5.483039 5.407647 4.834389 4.844947 3.799330 5.010485 2.503304 3.110795 4.133952 1.784167 1.785981 0.000000 3.557571 7.512478 7.194281 2.699774 4.911425 3.498322 2.201122 5.978797 5.394013 5.509189 2.758681 1.105191 3.335590 4.492380 5.350827 6.660890 8.872306 3.708479 3.648154 6.973829 6.034546 6.047906 5.386063 5.091340 6.482073 5.227342 5.575708 6.581537 3.751249 2.466070 3.188725 0.000000 4.067924 8.604134 8.455970 3.444008 4.238316 2.785063 2.195755 5.096553 5.203662 4.634267 2.762288 1.105082 4.155249 5.565991 6.398854 7.825143 10.037924 3.152042 2.395504 6.107873 5.331796 4.880528 5.383279 5.146613 6.207195 4.560383 4.385089 5.734903 3.813576 3.008761 2.605257 1.792824 0.000000 2.471099 7.703654 7.181392 2.770965 4.272960 2.727490 2.201736 4.939065 4.937982 5.207825 3.492384 1.102170 2.883534 4.294835 5.369279 6.724868 9.082646 2.464531 2.852403 6.020100 4.793491 4.916755 4.738466 5.009646 6.007128 5.293297 5.203664 6.233877 4.372232 3.725038 3.821036 1.792239 1.795662 0.000000 3.231544 4.593501 4.960470 1.022311 3.843700 3.300366 2.162286 5.172471 3.351811 4.605654 2.458203 3.203465 2.058561 2.548826 2.673712 4.054657 6.032071 3.610777 4.192940 5.866269 5.183897 5.800065 3.284421 2.672943 4.335095 4.185492 5.288099 5.377588 2.416629 2.513555 3.548773 3.171374 4.106650 3.666131 0.000000 2.652058 4.042369 2.652933 3.356450 5.965882 5.326150 4.716071 6.628673 5.274000 7.280641 5.757578 5.047458 2.201792 1.097334 2.128474 2.685634 5.078708 4.809406 6.275478 7.351830 6.019033 7.311344 4.422005 5.139118 6.108581 7.246283 7.933731 7.924012 5.880524 5.769732 6.747376 4.980199 6.140685 4.673422 3.542034 0.000000 3.989188 2.460257 3.369131 2.828495 4.652160 4.710396 4.155166 5.689849 3.427188 5.582952 4.533605 5.308245 2.845419 2.164115 1.096104 2.197605 3.941323 4.757099 5.786649 6.096530 5.478123 6.607911 2.994481 2.853444 4.026103 5.315008 6.516378 5.990010 4.065707 4.722082 5.573368 5.371948 6.253219 5.487476 2.324229 3.122654 0.000000 7.336710 2.130825 2.729035 7.063142 8.711767 8.930317 8.496498 9.369780 7.287730 9.703658 8.932684 9.452112 6.528165 5.133234 4.088837 2.732065 1.103070 8.712524 10.036287 9.537063 8.887582 10.395252 6.625066 6.940988 7.447711 9.518637 10.710655 9.848693 8.416073 8.973655 9.987985 9.378252 10.486571 9.397697 6.606209 5.165471 4.427876 0.000000 7.507838 2.131912 2.712865 6.908745 9.059617 9.092647 8.361781 9.956568 7.714567 9.941581 8.613904 9.206856 6.542468 5.125085 4.084246 2.725213 1.103143 8.989875 10.162805 10.237672 9.576452 10.928798 7.168301 7.147568 8.033783 9.578620 10.918920 10.214626 8.150590 8.438756 9.700621 8.931999 10.246567 9.273674 6.286042 5.168778 4.439944 1.796480 0.000000 7.971020 2.058782 3.805254 7.147829 8.694337 9.036755 8.496700 9.550527 7.220469 9.431922 8.615910 9.587572 6.957759 5.692692 4.417665 3.319327 1.098744 9.041360 10.118644 9.642944 9.269028 10.592120 6.807858 6.663249 7.302885 9.080634 10.483945 9.519066 7.951940 8.599668 9.644917 9.459258 10.558498 9.740368 6.481043 6.004013 4.377479 1.816674 1.817324 0.000000 0.6879912 0.2069509 0.1874940 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= 210 210 210 210 210 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 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= 11026 NPrTT= 55041 LenC2= 9801 LenP2D= 31247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.24D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.067797537601 -788.200342479864 -0.132544942263 -788.227118344419 -0.026775864555 -787.437034339707 0.790084004712 -788.502500926699 -1.065466586992 -788.522832564324 -0.020331637625 -788.555052905830 -0.032220341506 -788.561760835958 -0.006707930128 -788.562484057173 -0.000723221214 -788.562501836512 -0.000017779339 -788.562681056139 -0.000179219627 -788.562677408223 0.000003647916 -788.562682100772 -0.000004692549 -788.562682055500 0.000000045272 -788.562682162571 -0.000000107071 -788.562682172291 -0.000000009720 -788.562682172348 -0.000000000057 -788.562682172483 -0.000000000134 -788.562682172441 0.000000000041 -788.562682172 19 7.855256708239e+02 -4.384301628970e+03 1.537737372728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55024420e-01 6.55437426e-01 -1.41042269e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 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 0.019793920 -0.007209232 0.069812453 0.012292290 0.017445373 -0.002151787 -0.040468050 -0.058280791 0.006518530 0.006804387 0.000657631 0.004603428 0.002336026 0.003300126 0.000796121 -0.000515881 0.002020436 0.014901757 -0.006925548 -0.005719453 -0.001401491 -0.001008054 -0.000659675 -0.000655280 -0.001805512 0.001833556 -0.000005391 0.000030792 0.001586664 -0.002077913 0.003201468 0.001879916 -0.002829116 -0.001567850 -0.003774860 0.008560487 -0.016477660 0.005062679 -0.068200322 0.018018931 -0.024154245 0.006882596 -0.015252721 0.015960584 -0.008874680 0.039877778 0.041331300 -0.002149399 -0.000393448 0.006613165 -0.001972319 0.002044425 -0.001044855 -0.006588759 0.001153985 -0.000814721 -0.001890224 0.000862304 0.007557320 -0.003845875 -0.006040391 -0.001921379 0.003598754 0.006755707 -0.002826141 0.003915211 -0.005522933 -0.001148251 0.003537605 -0.002675621 -0.000679862 -0.003947398 0.001879483 0.007424888 -0.001306037 0.000716402 -0.002900713 -0.005356079 0.005994101 -0.002029931 0.005012243 -0.000612637 0.007787779 -0.001736052 -0.000670985 -0.000648045 -0.002456999 -0.004203149 -0.006470457 -0.001503799 0.003933679 -0.000561048 0.001232021 -0.003413399 -0.003969271 -0.006052586 0.008137330 0.001322884 -0.001248362 -0.000051763 0.001780707 0.000532752 -0.004860386 0.000171481 -0.002266001 -0.004963209 0.002887985 0.000282595 0.001544351 -0.000902358 0.000562338 -0.006304313 -0.000674891 0.002518444 -0.005171727 -0.002435911 -0.003325701 -0.006472123 0.002201613 -0.001425769 0.069812453 0.013591547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.580346480036 -788.580363765137 -0.000017285101 -788.580363689011 0.000000076126 -788.580363823812 -0.000000134801 -788.580363858679 -0.000000034866 -788.580363867547 -0.000000008868 -788.580363868345 -0.000000000799 -788.580363868358 -0.000000000013 -788.580363868374 -0.000000000016 -788.580363868 9 7.846236545011e+02 -4.356834653779e+03 1.524546571915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 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 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 O 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 H 1S|2S|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 0.85917 0.97228 0.87138 1.27884 1.03016 1.06220 0.41895 0.38790 0.25744 1.13243 0.85926 0.95368 0.89558 1.06225 1.17835 1.16686 0.26884 0.38778 0.37377 1.13254 0.85915 0.97812 0.85303 1.19251 1.08742 1.09278 0.33178 0.36658 0.34541 1.15921 0.83105 0.82333 0.74967 0.96240 1.15905 0.97495 0.14508 0.49662 0.11174 1.17442 0.81404 0.72588 0.48396 0.84950 0.84677 0.85002 -0.03918 0.03522 -0.04328 1.17432 0.81409 0.72010 0.67147 0.90075 0.84737 0.90375 0.18751 0.02197 0.17874 1.17448 0.81397 0.73660 0.48498 0.72803 0.89624 0.88875 -0.01849 0.00617 -0.02969 1.17429 0.81423 0.72524 0.70957 0.91347 0.89971 0.88070 0.23176 0.20923 0.16657 1.17427 0.81424 0.72408 0.71119 0.87861 0.90940 0.91068 0.14972 0.20444 0.23164 1.17428 0.81424 0.72452 0.70696 0.89168 0.91394 0.89309 0.19925 0.22033 0.18864 1.17424 0.81424 0.72285 0.72770 0.92714 0.92356 0.86390 0.26982 0.21684 0.14940 1.17425 0.81424 0.72425 0.71158 0.91379 0.85599 0.93785 0.20261 0.14332 0.23513 1.17451 0.81413 0.79108 0.24619 0.90179 0.75292 0.84739 0.04600 0.16409 0.05689 1.17448 0.81392 0.76402 0.57340 0.91328 0.80981 0.85334 0.08393 0.13725 0.12962 1.17440 0.81403 0.75903 0.52336 0.88783 0.85357 0.86929 0.09102 0.16509 0.15917 1.17463 0.81395 0.80581 0.23813 0.92064 0.75859 0.76795 0.06078 0.12240 0.10599 1.17437 0.81432 0.75182 0.67322 0.68591 0.96849 0.97530 0.05902 0.19896 0.20292 0.50949 0.23418 0.51324 0.29803 0.51131 0.28056 0.51096 0.26557 0.51139 0.27705 0.51177 0.25976 0.51452 0.30075 0.51105 0.28085 0.51628 0.26033 0.51145 0.28006 0.51102 0.27990 0.51249 0.27413 0.51029 0.26604 0.51026 0.25390 0.51058 0.27870 0.51070 0.28164 0.50664 0.22448 0.49724 0.18600 0.50377 0.21972 0.50972 0.23567 0.50932 0.24545 0.50939 0.24722 0.51287 0.25301 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 O N 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 -0.270850 -0.278797 -0.239318 -0.413099 0.302642 -0.420068 0.318955 -0.724769 -0.708278 -0.726937 -0.789697 -0.713018 0.205029 -0.253055 -0.296780 0.231126 -0.504328 0.256332 0.188735 0.208129 0.223471 0.211559 0.228471 0.184721 0.208105 0.223399 0.208487 0.209082 0.213379 0.223666 0.235838 0.210714 0.207658 0.268876 0.316761 0.276510 0.254616 0.245232 0.243386 0.234116 0.00000 3.65762047e-01 5.34592201e-01 -1.87247541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9297 1.3588 -4.7594 5.0361 -96.4084 -104.7464 -112.0272 -8.1877 6.7625 5.2615 7.9856 -0.3524 -7.6332 -8.1877 6.7625 5.2615 -90.7099 24.3971 -47.7613 -22.0582 47.1474 -58.1497 -28.1435 16.4101 -16.1264 4.9907 -5358.5017 -1432.8689 -894.3064 -354.1572 149.9239 -34.2348 72.5706 -171.5830 94.3319 -1183.9212 -1089.1724 -393.8948 12.2405 -57.0774 -24.7420 0 -788.5803639 4.914E-9 3.78E-5 5.9371191,-0.2620008,-5.6751183,-6.0873249,5.0277393,3.9117871 C01 [X(C13H23N1O3)] 0.365762 0.5345922 -1.8724754 @ 0.000019187 -0.000057858 0.000086246 0.000012329 -0.000036761 -0.000098828 -0.000069826 -0.000114468 0.000000046 -0.000049041 -0.000002754 0.000002253 0.000033432 -0.000001502 -0.000008101 -0.000000893 0.000022339 0.000010721 -0.000013657 -0.000006463 0.000018285 -0.000011016 -0.000025378 -0.000009438 0.000025187 -0.000045252 -0.000000016 0.000003243 0.000019706 -0.000003270 -0.000041193 0.000000629 0.000015675 0.000000893 -0.000001454 0.000005055 0.000004088 0.000115004 -0.000045004 0.000053375 -0.000054867 -0.000067741 0.000011101 -0.000051592 -0.000068029 0.000036153 0.000221315 0.000153900 0.000028981 0.000016108 0.000013341 -0.000002059 0.000005460 -0.000019129 0.000016052 -0.000001379 -0.000006388 -0.000002786 0.000015733 -0.000009410 -0.000016553 -0.000008112 0.000014484 0.000022392 -0.000007795 0.000007680 -0.000022657 -0.000018187 0.000014632 -0.000019792 -0.000005654 -0.000017556 0.000008518 0.000023650 0.000002522 0.000011710 0.000027657 0.000006776 0.000019244 -0.000011314 0.000006286 0.000002434 0.000025517 0.000003565 -0.000019708 -0.000012337 -0.000004856 -0.000013451 -0.000022212 0.000002053 0.000014623 0.000002947 0.000007011 -0.000012470 -0.000007561 -0.000016735 0.000028268 -0.000004145 -0.000000667 -0.000007275 0.000004157 0.000005646 -0.000013496 0.000002877 -0.000024691 -0.000002780 0.000002810 0.000015825 0.000000320 -0.000002046 0.000006684 -0.000009733 -0.000004481 0.000018903 -0.000013623 -0.000009139 -0.000016300 -0.000009520 0.000006803 -0.000001431 218.1439999999999 AuxInfo=1/0/N:8,9,10,11,12,17,14,15,6,13,16,5,7,4,1,3,2/E:(1,2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,15.1,16.1/rA:40O1OO1NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s5;s7;s7;s1s4;s13;s14;s2s3s15;s2;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257481 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,17,14,15,6,13,16,5,7,4,1,3,2/E:(1,2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,15.1,16.1/rA:40O1OO1NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s5;s7;s7;s1s4;s13;s14;s2s3s15;s2;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22943.inp" -scrdir="/scratch/" chk=000257481-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257481 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 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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| 0.000234 0.000067 0.096648 0.027288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.186545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.0840458657 216 500 216 66 66 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,11,12,17,14,15,6,13,16,5,7,4,1,3,2/E:(1,2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,15.1,16.1/rA:40O1OO1NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s5;s7;s7;s1s4;s13;s14;s2s3s15;s2;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.923167 0.000000 5.166089 2.338391 0.000000 2.350465 5.173390 5.237736 0.000000 4.162756 6.981378 7.590781 3.353427 0.000000 3.168660 7.144669 7.356735 2.534542 1.568472 0.000000 2.988776 6.575168 6.732129 1.500601 2.760299 1.568201 0.000000 4.627444 7.867443 8.310596 4.539994 1.558421 2.494292 3.990643 0.000000 4.136044 5.598868 6.455532 3.140562 1.551911 2.608580 3.243263 2.515137 0.000000 5.558818 7.871326 8.764183 4.332790 1.555213 2.594728 3.473671 2.510388 2.537945 0.000000 4.452873 6.869683 7.415158 2.436935 3.283719 2.619037 1.547509 4.746272 3.679757 3.323383 0.000000 3.119852 7.605357 7.364567 2.481789 4.023037 2.522385 1.557355 4.971097 4.707656 4.695667 2.522953 0.000000 1.276166 4.903798 4.449295 1.379219 3.974902 3.157292 2.566630 4.800394 3.630725 5.245247 3.779394 3.106319 0.000000 2.400152 3.642072 2.949273 2.445931 5.052941 4.522119 3.886598 5.861031 4.290886 6.298614 4.829333 4.486527 1.501472 0.000000 3.599796 2.360123 2.454377 2.992815 5.251512 5.074540 4.460749 6.162105 4.152046 6.346591 5.077114 5.364841 2.546797 1.363310 0.000000 4.819032 1.402770 1.254804 4.451498 6.636928 6.542681 5.932430 7.462545 5.417245 7.713246 6.481167 6.769051 3.899851 2.479013 1.483507 0.000000 7.218843 1.481790 2.739125 6.618838 8.421693 8.612905 8.040623 9.244117 7.003681 9.301843 8.317697 9.020541 6.265614 4.902249 3.731141 2.438055 0.000000 2.403550 7.087714 7.003064 2.678035 2.180339 1.106581 2.146533 2.546912 2.960121 3.502945 3.518468 2.720726 2.778878 4.164231 4.913103 6.328698 8.514443 0.000000 3.945650 8.232509 8.410637 3.443135 2.169667 1.109710 2.156774 2.776257 3.526497 2.690828 2.924200 2.594505 4.098929 5.529344 6.146777 7.621255 9.704700 1.770687 0.000000 5.567684 8.119688 8.779607 5.359019 2.208292 3.481529 4.899550 1.106497 2.776732 2.721403 5.465840 5.996279 5.643396 6.551625 6.667952 7.876748 9.439352 3.616882 3.757798 0.000000 4.046286 7.539285 7.743460 4.464200 2.210521 2.761789 4.177826 1.105835 2.749117 3.490911 5.205055 5.046124 4.398318 5.376218 5.782103 7.012370 8.869418 2.357976 3.224990 1.791441 0.000000 5.052268 8.859817 9.189056 5.085115 2.212641 2.703280 4.262947 1.106854 3.495961 2.790264 5.008310 4.974338 5.385236 6.595215 7.034717 8.383112 10.257731 2.769503 2.531507 1.789136 1.788081 0.000000 3.421480 5.079996 5.654986 2.948523 2.207828 2.833656 3.407268 2.790144 1.105147 3.513268 4.192440 4.726542 3.006595 3.530352 3.496496 4.722989 6.460394 2.774208 3.867949 3.174310 2.565064 3.801315 0.000000 4.351018 5.072634 6.135760 2.783158 2.218111 2.948295 3.046379 3.502341 1.105524 2.801058 3.126014 4.594176 3.550954 4.069768 3.742101 5.008143 6.503426 3.486019 3.873847 3.781738 3.796211 4.382962 1.790067 0.000000 5.123253 5.903831 6.996514 4.220908 2.190517 3.555280 4.312246 2.714965 1.106875 2.775820 4.592652 5.779841 4.650666 5.148208 4.824822 5.925566 7.214581 3.890764 4.345415 2.512277 3.033992 3.752502 1.788208 1.784028 0.000000 5.766509 7.575372 8.602429 4.125355 2.227049 2.944746 3.309093 3.501282 2.809991 1.102827 2.695230 4.591655 5.242322 6.212184 6.152675 7.501523 9.001847 3.978887 3.114221 3.739943 4.383169 3.827687 3.836207 2.620944 3.143115 0.000000 5.951416 8.866717 9.620634 4.900483 2.206577 2.802564 3.771595 2.777408 3.510887 1.106952 3.638118 4.697024 5.804981 7.006158 7.207143 8.619330 10.314886 3.699179 2.436946 3.088734 3.811020 2.599049 4.378098 3.825037 3.793122 1.787131 0.000000 6.339535 8.114183 9.191930 5.181761 2.196890 3.547081 4.493061 2.710487 2.785540 1.106830 4.314660 5.771845 6.010709 6.929137 6.826200 8.100437 9.485494 4.322789 3.693726 2.450504 3.724791 3.097109 3.801810 3.148707 2.563926 1.780748 1.787083 0.000000 4.856580 6.334472 7.207803 2.676643 3.091228 2.962768 2.216124 4.644825 3.144708 2.972980 1.104757 3.505937 4.021229 4.852503 4.808717 6.153699 7.769857 3.895442 3.453092 5.179186 5.166357 5.087803 3.814485 2.384617 3.916986 2.157981 3.567037 3.785912 0.000000 4.797221 6.888098 7.347555 2.719223 4.350824 3.564428 2.192461 5.807704 4.590973 4.408643 1.106702 2.695475 4.024512 4.915448 5.166915 6.477983 8.279097 4.328542 3.850123 6.547559 6.189586 6.066835 4.994303 3.904240 5.519398 3.692217 4.698046 5.372133 1.792986 0.000000 5.169883 7.928800 8.494487 3.408855 3.444880 2.821722 2.186605 4.786939 4.199417 3.107883 1.102550 2.818189 4.682253 5.844863 6.140207 7.559946 9.381068 3.830248 2.708157 5.483039 5.407647 4.834389 4.844946 3.799330 5.010485 2.503303 3.110795 4.133952 1.784167 1.785981 0.000000 3.557572 7.512478 7.194281 2.699774 4.911425 3.498322 2.201123 5.978798 5.394013 5.509190 2.758681 1.105191 3.335591 4.492380 5.350827 6.660891 8.872305 3.708480 3.648154 6.973829 6.034546 6.047906 5.386063 5.091341 6.482074 5.227342 5.575707 6.581538 3.751250 2.466070 3.188725 0.000000 4.067923 8.604134 8.455970 3.444007 4.238315 2.785063 2.195756 5.096553 5.203662 4.634267 2.762288 1.105082 4.155249 5.565990 6.398853 7.825143 10.037923 3.152041 2.395504 6.107873 5.331796 4.880528 5.383278 5.146613 6.207195 4.560383 4.385089 5.734903 3.813576 3.008762 2.605258 1.792824 0.000000 2.471099 7.703654 7.181393 2.770965 4.272959 2.727490 2.201736 4.939065 4.937982 5.207825 3.492385 1.102170 2.883535 4.294835 5.369279 6.724868 9.082645 2.464532 2.852403 6.020099 4.793491 4.916755 4.738465 5.009646 6.007128 5.293297 5.203664 6.233876 4.372233 3.725038 3.821036 1.792239 1.795661 0.000000 3.231544 4.593500 4.960470 1.022311 3.843700 3.300366 2.162286 5.172471 3.351811 4.605654 2.458204 3.203465 2.058561 2.548826 2.673712 4.054657 6.032070 3.610776 4.192940 5.866269 5.183898 5.800065 3.284420 2.672943 4.335095 4.185492 5.288099 5.377588 2.416629 2.513556 3.548772 3.171374 4.106650 3.666132 0.000000 2.652059 4.042369 2.652934 3.356451 5.965883 5.326151 4.716071 6.628673 5.274001 7.280642 5.757579 5.047458 2.201792 1.097335 2.128474 2.685635 5.078707 4.809407 6.275478 7.351830 6.019034 7.311345 4.422006 5.139118 6.108581 7.246284 7.933731 7.924012 5.880525 5.769732 6.747376 4.980199 6.140685 4.673422 3.542035 0.000000 3.989188 2.460257 3.369131 2.828495 4.652161 4.710396 4.155166 5.689849 3.427188 5.582953 4.533605 5.308245 2.845419 2.164115 1.096104 2.197606 3.941322 4.757099 5.786648 6.096530 5.478123 6.607911 2.994481 2.853444 4.026103 5.315008 6.516378 5.990010 4.065707 4.722082 5.573367 5.371948 6.253218 5.487476 2.324229 3.122655 0.000000 7.336711 2.130826 2.729035 7.063143 8.711768 8.930318 8.496497 9.369780 7.287731 9.703659 8.932685 9.452112 6.528165 5.133235 4.088837 2.732065 1.103071 8.712524 10.036287 9.537063 8.887582 10.395252 6.625067 6.940988 7.447711 9.518637 10.710655 9.848693 8.416073 8.973656 9.987985 9.378252 10.486571 9.397697 6.606209 5.165472 4.427877 0.000000 7.507838 2.131911 2.712864 6.908745 9.059617 9.092647 8.361781 9.956568 7.714567 9.941582 8.613905 9.206857 6.542467 5.125085 4.084246 2.725213 1.103143 8.989875 10.162805 10.237672 9.576452 10.928798 7.168301 7.147568 8.033783 9.578621 10.918920 10.214626 8.150590 8.438757 9.700621 8.932000 10.246567 9.273674 6.286042 5.168778 4.439945 1.796480 0.000000 7.971020 2.058782 3.805253 7.147828 8.694337 9.036754 8.496699 9.550526 7.220468 9.431922 8.615910 9.587572 6.957758 5.692691 4.417664 3.319326 1.098745 9.041359 10.118643 9.642943 9.269028 10.592119 6.807858 6.663248 7.302884 9.080634 10.483945 9.519065 7.951939 8.599668 9.644916 9.459258 10.558497 9.740368 6.481043 6.004013 4.377479 1.816674 1.817324 0.000000 C13H23NO3 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 0 218.1439999999999 AuxInfo=1/0/N:8,9,10,11,12,17,14,15,6,13,16,5,7,4,1,3,2/E:(1,2,3)(4,5)/CRV:7.3,8.3,10.3,11.3,15.1,16.1/rA:40O1OO1NCCCCCCCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s5;s7;s7;s1s4;s13;s14;s2s3s15;s2;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6879911 0.2069509 0.1874940 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= 11026 NPrTT= 55041 LenC2= 9801 LenP2D= 31247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.24D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.088932894257 -788.172087888806 -0.083154994549 -788.109239979724 0.062847909082 -787.534929754887 0.574310224837 -787.534749118391 0.000180636496 -787.883987196759 -0.349238078368 -788.081796357767 -0.197809161007 -788.520025318088 -0.438228960322 -788.422429144636 0.097596173453 -788.566387028294 -0.143957883658 -788.579212658872 -0.012825630579 -788.580155199191 -0.000942540319 -788.580314019906 -0.000158820714 -788.580345296584 -0.000031276678 -788.580346537453 -0.000001240869 -788.580346624509 -0.000000087056 -788.580346629877 -0.000000005368 -788.580346630364 -0.000000000487 -788.580346630424 -0.000000000060 -788.580346630418 0.000000000005 -788.580346630 20 7.846238060688e+02 -4.356834762134e+03 1.524546563569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755482. 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= 23436 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= 9.90D-15 1.00D-09 XBig12= 2.82D+02 9.95D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 8.38D+01 2.17D+00. 120 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 2.37D-01 5.41D-02. 120 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.39D-04 2.02D-03. 60 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 8.47D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 8.42D-13 8.48D-08. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 3.01D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.008 15.929 150.281 2.321 11.683 136.187 310.752 34.263 258.886 12.768 59.212 265.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2804.800S 2018-02-23T03:17:50.000+01:00 -18.81541 -18.76575 -18.73698 -14.03165 -10.03626 -10.00769 -9.96001 -9.95564 -9.93899 -9.93842 -9.91357 -9.89953 -9.88750 -9.88231 -9.88079 -9.88005 -9.87690 -1.01294 -0.94720 -0.93572 -0.85232 -0.75430 -0.73902 -0.71333 -0.67165 -0.63556 -0.61419 -0.61192 -0.60693 -0.60488 -0.55032 -0.51828 -0.50800 -0.48339 -0.46967 -0.45091 -0.42974 -0.42843 -0.41335 -0.40849 -0.40107 -0.39222 -0.38693 -0.38003 -0.36954 -0.36623 -0.35983 -0.35646 -0.35027 -0.34507 -0.33890 -0.33853 -0.32573 -0.31740 -0.31437 -0.31362 -0.31190 -0.29763 -0.27826 -0.27262 -0.26963 -0.26388 -0.25996 -0.23694 -0.21854 -0.20486 -0.11128 -0.01926 0.02468 0.03927 0.04142 0.06911 0.08924 0.09214 0.09475 0.09988 0.10358 0.11438 0.11927 0.12113 0.12945 0.13231 0.13900 0.14554 0.15218 0.15357 0.15732 0.16237 0.16531 0.16758 0.17460 0.17875 0.18628 0.18787 0.19637 0.20058 0.20527 0.21099 0.21672 0.22160 0.22838 0.23445 0.23741 0.24827 0.25051 0.25612 0.26120 0.26600 0.27554 0.28024 0.28140 0.29059 0.30222 0.30980 0.31252 0.31418 0.32193 0.32662 0.34017 0.34758 0.35274 0.35910 0.37074 0.37922 0.38215 0.39226 0.40716 0.40868 0.41602 0.42587 0.43187 0.44286 0.45196 0.45960 0.47339 0.47818 0.49451 0.49996 0.50635 0.53489 0.54466 0.54746 0.55780 0.56962 0.59575 0.63529 0.65700 0.66667 0.68815 0.69600 0.71076 0.74402 0.75928 0.77962 0.79292 0.81185 0.82738 0.83806 0.84964 0.86359 0.87149 0.88457 0.89930 0.93505 0.95555 0.96628 0.97450 0.99606 1.00879 1.03142 1.03791 1.04255 1.05719 1.05994 1.07589 1.08428 1.08954 1.10294 1.12661 1.14084 1.14860 1.15515 1.18187 1.18975 1.20594 1.22449 1.24864 1.26202 1.27432 1.30766 1.31960 1.34107 1.35513 1.37316 1.44427 1.50294 1.63584 1.71061 1.72567 22.30184 22.45830 22.49104 22.50148 22.56016 22.56945 22.62573 22.64394 22.65387 22.65826 22.68685 22.69805 22.70826 31.51330 41.49526 41.53879 41.56911 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 O N 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 -0.270823 -0.278810 -0.239332 -0.413038 0.302587 -0.420068 0.318880 -0.724757 -0.707987 -0.726852 -0.789565 -0.713037 0.204929 -0.253075 -0.296696 0.231154 -0.504311 0.256325 0.188760 0.208108 0.223457 0.211568 0.228402 0.184654 0.208038 0.223369 0.208478 0.209055 0.213333 0.223632 0.235809 0.210721 0.207655 0.268898 0.316768 0.276500 0.254546 0.245227 0.243386 0.234111 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 O O O N C C C C C C C C C C C C C -0.270823 -0.278810 -0.239332 -0.096270 0.302587 0.025017 0.318880 -0.081624 -0.086893 -0.085950 -0.116791 -0.025764 0.204929 0.023425 -0.042150 0.231154 0.218414 0.00000 -2.33768723e-01 9.77348241e-01 1.70754238e+00 2.09008091e+02 1.59287005e+01 1.50280924e+02 2.32084166e+00 1.16832550e+01 1.36187241e+02 -20.7924 -6.4060 -0.0005 -0.0004 0.0006 1.8828 14.6513 33.5908 34.9501 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 1.3663 33.2977 34.5147 63.4928 69.9714 88.7583 96.6919 136.4634 148.8955 174.6933 183.3824 196.0457 206.6740 227.0653 236.9069 239.7031 267.5012 269.2005 276.0008 289.4977 296.8608 308.7865 340.5123 355.1722 376.2283 390.9593 413.2391 420.1261 461.9282 497.8364 525.6816 552.6818 618.5848 628.6781 681.1780 731.4992 732.9068 792.7886 859.0022 867.8911 874.6286 895.6490 905.2766 918.9535 925.3222 936.1191 938.5295 978.3097 979.1694 993.2682 1003.2658 1010.7301 1024.8372 1033.2050 1112.6410 1129.9833 1135.4462 1149.0784 1149.5922 1207.8523 1213.2460 1232.0256 1247.1505 1254.4218 1270.4032 1293.4867 1323.5640 1351.9086 1368.4902 1373.8031 1378.5308 1397.9776 1401.5735 1422.2278 1451.3204 1452.5479 1456.2871 1459.6527 1461.6198 1462.1235 1467.2589 1469.7463 1476.4350 1483.6128 1485.4305 1487.7524 1496.1862 1501.0719 1575.7170 1626.8610 1642.4929 2964.8754 2967.3230 2972.5354 2976.9788 2980.6701 2985.8108 3003.8176 3038.8056 3056.1422 3057.0062 3065.3982 3067.7838 3068.3098 3074.8622 3080.1254 3090.3929 3099.7075 3104.8107 3105.4753 3140.1969 3146.4818 3150.2660 3532.2241 3.5180 3.2273 4.8548 3.9857 4.8485 1.8163 1.6132 3.6029 2.4897 1.9503 3.1763 3.0624 1.6498 3.0203 1.3434 1.1034 1.7918 1.1218 3.3856 1.8014 2.0556 1.7880 3.2944 2.1955 4.0292 2.4347 2.2948 2.2970 2.3010 3.3510 1.2280 2.9981 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