Gaussian 09 GINC-KIMIK2022 CBGUSER 000240474 EM64L-G09RevD.01 25-Jan-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 266.19009999999986 0 1 AuxInfo=1/0/N:9,20,21,11,12,18,15,16,13,17,6,7,19,14,8,10,5,3,4,1,2/E:(2,3)(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s6;s6;s6;s4s8;s7;s7;s8;s3;s11s14;s12s14;s10;s13;s5s17s18;s3;s3;s6;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8779.inp" -scrdir="/scratch/" chk=000240474.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 000240474 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 21 21 21 4 4 14 20 21 10 19 39 40 7 8 9 22 11 12 10 13 23 24 25 17 15 26 16 27 18 28 15 16 29 30 19 31 19 32 33 34 35 36 37 38 1.2221 1.2209 1.4293 1.4902 1.4902 1.4859 1.4148 1.011 1.0102 1.5151 1.5182 1.5341 1.1284 1.4053 1.4004 1.4019 1.4141 1.0941 1.0963 1.1006 1.4057 1.391 1.0906 1.3941 1.0902 1.3848 1.0947 1.4151 1.4127 1.0877 1.0875 1.4019 1.0931 1.4184 1.0893 1.101 1.1022 1.1044 1.1022 1.101 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 1 1 2 19 19 39 7 7 7 8 8 9 6 6 11 6 6 10 6 6 6 23 23 24 4 4 8 7 7 15 7 7 16 8 8 18 3 3 15 11 11 14 12 12 14 10 10 19 13 13 19 5 5 17 3 3 3 33 33 34 3 3 3 36 36 37 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 2 10 10 39 40 40 8 9 22 9 22 22 11 12 12 10 13 13 23 24 25 24 25 25 8 17 17 15 26 26 16 27 27 18 28 28 15 16 16 14 29 29 14 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 36 37 38 37 38 38 116.0861 116.0597 111.1776 123.9982 117.2394 118.7608 116.167 116.145 111.9704 110.9975 114.0073 106.7965 108.9019 109.4763 106.4792 118.6862 122.8583 118.4555 123.5233 119.3636 117.1091 112.5621 111.0423 110.0292 108.2235 107.7001 107.0724 122.5982 115.2841 122.1173 121.1762 119.7223 119.1015 121.082 120.1585 118.7592 122.0347 118.6418 119.3228 120.6448 120.708 118.3277 120.4159 119.1193 120.4613 120.541 118.9777 120.4778 119.5443 119.5288 120.9267 119.9247 120.108 119.9649 120.4494 120.1336 119.2616 113.8842 109.4043 109.4584 108.5258 108.542 106.7805 109.4042 113.8713 109.4599 108.5207 106.7926 108.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 1 1 2 2 39 39 40 40 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 11 11 6 6 13 13 6 6 10 10 4 4 8 8 7 7 26 26 7 7 27 27 8 8 28 28 3 3 16 16 3 3 15 15 10 10 31 31 13 13 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 8 17 8 17 17 18 17 18 11 12 11 12 11 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 15 26 15 26 16 27 16 27 4 17 4 17 18 28 18 28 19 31 19 31 14 29 14 29 14 30 14 30 19 32 19 32 11 29 11 29 12 30 12 30 5 18 5 18 5 17 5 17 -26.425 160.1744 -159.832 26.7674 -63.7064 174.6663 57.9816 71.8745 -49.7528 -166.4375 -174.723 63.6653 -58.0228 49.6834 -71.9282 166.3836 -151.8163 27.9529 28.6352 -151.5957 -23.3233 161.2407 -158.1973 26.3667 -78.6353 101.4351 157.9433 -21.9863 40.6331 -139.2965 141.6146 -39.133 -92.0825 87.1698 23.9658 -156.7818 70.1224 -51.3898 -169.7524 -54.4274 -175.9396 65.6978 -172.3845 66.1033 -52.2593 -179.6942 0.2837 0.2385 -179.7836 179.5691 -0.2178 -0.3606 179.8524 0.0497 -179.7038 -179.2183 1.0282 -179.77 0.5423 -0.4703 179.842 179.1503 -0.6988 -1.0793 179.0716 -0.2027 -179.5211 179.8193 0.5008 0.4483 179.7752 -179.7618 -0.435 -0.0291 179.4077 179.6566 -0.9066 -173.2793 6.03 0.2754 179.5846 173.1539 -6.1628 -0.3966 -179.7133 -174.9409 0.5346 4.906 -179.6185 175.4912 0.0012 -3.9464 -179.4364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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= 13530 NPrTT= 69133 LenC2= 11610 LenP2D= 36940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00315 0.00434 0.00525 0.00559 0.00630 0.00964 0.01004 0.01305 0.01417 0.01446 0.01481 0.01751 0.01781 0.01798 0.01826 0.01941 0.02021 0.02030 0.02041 0.02062 0.02085 0.02093 0.02102 0.02127 0.02136 0.02138 0.02869 0.04539 0.05385 0.05483 0.05678 0.06534 0.06913 0.06921 0.07124 0.07220 0.08896 0.15688 0.15834 0.15910 0.15980 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16018 0.16031 0.16044 0.16088 0.16224 0.18178 0.19260 0.21999 0.22064 0.22717 0.22954 0.23171 0.24058 0.24193 0.24992 0.25010 0.25033 0.25172 0.25509 0.28240 0.28958 0.29308 0.30682 0.31247 0.31722 0.32353 0.32962 0.33204 0.33268 0.33440 0.33480 0.33547 0.33571 0.33700 0.33799 0.34113 0.34327 0.34406 0.34575 0.34749 0.34857 0.34909 0.35267 0.35271 0.39955 0.40537 0.40930 0.41477 0.42453 0.42933 0.44090 0.44297 0.44665 0.44730 0.45726 0.45804 0.45912 0.47268 0.47955 0.52464 0.67995 0.73897 0.94816 RFO step: Lambda=-1.04063443D-07. 1 2 3 0.00156527 0.00000153 0.00000000 0.00001006 0.00001000 0.00001000 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 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 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 2.44761 2.44801 2.64784 2.77189 2.77118 2.80527 2.63325 1.91915 1.91878 2.90037 2.91076 2.93265 2.08900 2.68444 2.67569 2.69433 2.68757 2.08965 2.08851 2.08346 2.67446 2.65558 2.07479 2.66530 2.07046 2.65022 2.06968 2.70738 2.70161 2.06706 2.06726 2.67321 2.06710 2.69882 2.07288 2.09767 2.08177 2.09664 2.08175 2.09779 2.09703 2.09528 2.09320 2.09428 2.14333 2.06202 2.07774 2.11002 2.10869 2.06436 1.94167 1.99228 1.87983 1.91029 1.88371 1.85062 2.08380 2.16005 2.03931 2.20679 2.07360 2.00280 1.94899 1.92966 1.91123 1.89459 1.88973 1.88819 2.12992 1.99983 2.15342 2.13367 2.07794 2.07158 2.12911 2.09114 2.06288 2.15187 2.05367 2.07748 2.11754 2.12019 2.04546 2.10761 2.07481 2.10074 2.11120 2.07235 2.09963 2.09695 2.06705 2.11918 2.10491 2.08988 2.08834 2.11553 2.11171 2.05594 1.95592 1.90991 1.95113 1.88234 1.88059 1.88116 1.91077 1.95435 1.95139 1.88268 1.88182 1.88012 -0.00961 3.12901 -3.11989 0.01873 -1.06696 3.12906 1.04640 2.04330 -0.04386 -2.12652 -3.13882 1.05720 -1.05462 0.03406 -2.05310 2.11827 -2.74168 0.39414 0.41487 -2.73250 -0.01585 3.12530 -3.14088 0.00027 -1.19184 1.95657 2.91900 -0.21577 0.86923 -2.26554 2.43886 -0.70098 -1.62644 1.51690 0.38013 -2.75971 1.15199 -0.95946 -3.03833 -1.03702 3.13472 1.05585 -3.06471 1.10703 -0.97184 -3.13793 0.00231 -0.00269 3.13754 3.13717 0.00607 0.00224 -3.12886 0.01090 -3.12441 -3.13239 0.01550 -3.13094 0.03004 0.01220 -3.11000 3.11743 -0.02437 -0.03002 3.11136 -0.00053 3.13398 -3.14077 -0.00627 0.00143 -3.13572 3.13269 -0.00446 -0.02536 3.12803 3.09660 -0.03320 -3.14030 0.00848 0.00414 -3.13026 3.13987 -0.00624 -0.00458 3.13250 -3.12594 0.01607 0.01587 -3.12530 -3.13082 0.01035 -0.00102 3.14015 0.00004 0.00005 0.00006 -0.00001 0.00002 -0.00012 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00008 0.00001 0.00000 -0.00039 -0.00007 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00011 -0.00005 0.00000 0.00002 0.00001 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00028 -0.00006 0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 -0.00006 0.00010 0.00003 -0.00003 0.00005 0.00001 -0.00006 0.00000 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-0.00005 -0.00003 0.00005 0.00015 -0.00005 -0.00017 0.00012 -0.00002 0.00010 0.00003 0.00087 0.00104 -0.00048 -0.00031 -0.00118 -0.00107 -0.00123 0.00018 0.00029 0.00013 -0.00100 -0.00083 -0.00083 -0.00235 -0.00218 -0.00218 0.00010 0.00017 0.00002 0.00009 0.00094 0.00091 -0.00056 -0.00058 -0.00050 -0.00066 -0.00030 -0.00045 -0.00043 -0.00059 0.00009 0.00031 -0.00014 0.00009 0.00000 0.00022 -0.00016 -0.00014 -0.00014 0.00014 0.00015 0.00015 0.00000 0.00001 0.00002 -0.00020 -0.00021 -0.00005 -0.00007 0.00019 0.00023 0.00004 0.00008 0.00022 0.00014 0.00001 -0.00007 -0.00017 -0.00007 0.00003 0.00013 -0.00001 -0.00017 0.00007 -0.00010 0.00001 -0.00011 0.00002 -0.00010 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00009 -0.00013 0.00021 0.00034 0.00005 0.00017 -0.00023 -0.00023 -0.00006 -0.00007 -0.00004 -0.00002 0.00013 0.00016 0.00000 -0.00002 0.00005 0.00003 0.00010 0.00010 0.00007 -0.00002 0.00006 -0.00062 0.00005 0.00002 0.00002 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00012 -0.00010 0.00002 0.00000 0.00000 0.00007 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00009 0.00003 -0.00003 -0.00006 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00005 0.00028 -0.00020 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00015 -0.00009 0.00008 0.00001 0.00012 0.00005 0.00001 0.00002 -0.00003 -0.00016 -0.00002 0.00018 0.00008 -0.00001 0.00001 -0.00003 -0.00005 0.00000 0.00013 0.00015 -0.00028 0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00014 0.00021 -0.00007 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00017 -0.00003 -0.00014 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00010 0.00001 -0.00017 -0.00001 0.00002 0.00006 -0.00005 -0.00002 0.00004 0.00000 -0.00002 0.00005 0.00104 0.00105 0.00004 0.00006 -0.00252 -0.00258 -0.00255 -0.00152 -0.00157 -0.00154 -0.00005 0.00000 -0.00008 -0.00105 -0.00100 -0.00108 0.00110 0.00097 0.00096 0.00083 0.00163 0.00153 -0.00070 -0.00081 -0.00095 -0.00110 -0.00078 -0.00093 -0.00084 -0.00100 -0.00053 -0.00029 -0.00074 -0.00050 -0.00061 -0.00037 -0.00019 -0.00019 -0.00020 0.00007 0.00006 0.00006 -0.00010 -0.00011 -0.00011 -0.00048 -0.00058 -0.00033 -0.00044 0.00049 0.00061 0.00034 0.00046 0.00003 0.00017 -0.00020 -0.00006 -0.00007 -0.00004 0.00014 0.00017 0.00004 -0.00010 -0.00009 -0.00023 -0.00012 -0.00055 -0.00001 -0.00045 0.00010 0.00037 -0.00001 0.00026 -0.00007 -0.00004 -0.00010 -0.00007 0.00057 0.00101 0.00055 0.00099 -0.00056 -0.00083 -0.00055 -0.00082 0.00006 0.00016 0.00020 0.00031 0.00002 -0.00008 -0.00001 -0.00011 2.44771 2.44811 2.64791 2.77187 2.77123 2.80465 2.63330 1.91917 1.91880 2.90031 2.91074 2.93264 2.08903 2.68445 2.67570 2.69445 2.68747 2.08966 2.08851 2.08346 2.67453 2.65561 2.07479 2.66529 2.07048 2.65023 2.06969 2.70734 2.70170 2.06708 2.06723 2.67316 2.06714 2.69886 2.07287 2.09767 2.08178 2.09663 2.08176 2.09774 2.09705 2.09523 2.09348 2.09408 2.14335 2.06203 2.07771 2.11003 2.10872 2.06436 1.94152 1.99219 1.87992 1.91030 1.88382 1.85067 2.08381 2.16007 2.03929 2.20663 2.07358 2.00297 1.94907 1.92965 1.91124 1.89456 1.88968 1.88820 2.13005 1.99998 2.15314 2.13369 2.07797 2.07152 2.12911 2.09112 2.06290 2.15186 2.05366 2.07750 2.11740 2.12039 2.04539 2.10765 2.07480 2.10071 2.11123 2.07230 2.09965 2.09712 2.06702 2.11904 2.10487 2.08992 2.08834 2.11554 2.11172 2.05592 1.95602 1.90993 1.95096 1.88233 1.88061 1.88122 1.91073 1.95433 1.95142 1.88267 1.88180 1.88017 -0.00857 3.13007 -3.11985 0.01879 -1.06949 3.12649 1.04385 2.04179 -0.04543 -2.12806 -3.13887 1.05720 -1.05470 0.03301 -2.05410 2.11718 -2.74058 0.39510 0.41582 -2.73167 -0.01422 3.12683 -3.14159 -0.00054 -1.19279 1.95547 2.91822 -0.21670 0.86838 -2.26654 2.43833 -0.70127 -1.62718 1.51640 0.37952 -2.76008 1.15180 -0.95965 -3.03852 -1.03695 3.13478 1.05591 -3.06481 1.10693 -0.97195 -3.13841 0.00172 -0.00303 3.13710 3.13767 0.00668 0.00258 -3.12840 0.01093 -3.12424 -3.13259 0.01543 -3.13101 0.02999 0.01234 -3.10983 3.11748 -0.02447 -0.03011 3.11113 -0.00065 3.13342 -3.14078 -0.00671 0.00153 -3.13535 3.13268 -0.00420 -0.02543 3.12799 3.09649 -0.03327 -3.13973 0.00949 0.00469 -3.12927 3.13930 -0.00707 -0.00513 3.13168 -3.12589 0.01623 0.01607 -3.12500 -3.13080 0.01027 -0.00103 3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.007008 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.434592e-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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 20 21 21 21 4 4 14 20 21 10 19 39 40 7 8 9 22 11 12 10 13 23 24 25 17 15 26 16 27 18 28 15 16 29 30 19 31 19 32 33 34 35 36 37 38 1.2952 1.2954 1.4012 1.4668 1.4664 1.4845 1.3935 1.0156 1.0154 1.5348 1.5403 1.5519 1.1055 1.4205 1.4159 1.4258 1.4222 1.1058 1.1052 1.1025 1.4153 1.4053 1.0979 1.4104 1.0956 1.4024 1.0952 1.4327 1.4296 1.0938 1.0939 1.4146 1.0939 1.4282 1.0969 1.11 1.1016 1.1095 1.1016 1.1101 1.1097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 20 1 1 2 19 19 39 7 7 7 8 8 9 6 6 11 6 6 10 6 6 6 23 23 24 4 4 8 7 7 15 7 7 16 8 8 18 3 3 15 11 11 14 12 12 14 10 10 19 13 13 19 5 5 17 3 3 3 33 33 34 3 3 3 36 36 37 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 21 2 10 10 39 40 40 8 9 22 9 22 22 11 12 12 10 13 13 23 24 25 24 25 25 8 17 17 15 26 26 16 27 27 18 28 28 15 16 16 14 29 29 14 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 36 37 38 37 38 38 120.0505 119.9315 119.9936 122.8038 118.1449 119.0455 120.8951 120.8191 118.2792 111.2496 114.1492 107.7065 109.4513 107.9286 106.0328 119.3929 123.7619 116.8441 126.4397 118.8084 114.7519 111.6691 110.5611 109.5052 108.5523 108.2736 108.1856 122.0354 114.5816 123.3821 122.2503 119.0569 118.6927 121.9891 119.8137 118.1945 123.2932 117.6667 119.031 121.3261 121.4777 117.1961 120.7571 118.8781 120.3635 120.9626 118.7367 120.3002 120.1465 118.4332 121.4203 120.6022 119.7413 119.653 121.2111 120.9922 117.7967 112.066 109.43 111.7914 107.8501 107.7499 107.7828 109.4793 111.9759 111.8062 107.8695 107.8203 107.7228 -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 = 0.0001|-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 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 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 1 1 2 2 39 39 40 40 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 11 11 6 6 13 13 6 6 10 10 4 4 8 8 7 7 26 26 7 7 27 27 8 8 28 28 3 3 16 16 3 3 15 15 10 10 31 31 13 13 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 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 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 8 17 8 17 17 18 17 18 11 12 11 12 11 12 10 13 10 13 10 13 23 24 25 23 24 25 23 24 25 15 26 15 26 16 27 16 27 4 17 4 17 18 28 18 28 19 31 19 31 14 29 14 29 14 30 14 30 19 32 19 32 11 29 11 29 12 30 12 30 5 18 5 18 5 17 5 -0.5503 179.2793 -178.7565 1.0732 -61.1325 179.282 59.9544 117.0725 -2.5129 -121.8405 -179.8413 60.5734 -60.4251 1.9514 -117.6338 121.3677 -157.0867 22.5823 23.77 -156.5609 -0.9082 179.0667 -179.9594 0.0155 -68.2874 112.1034 167.2465 -12.3627 49.8031 -129.8061 139.7364 -40.1632 -93.1883 86.9121 21.78 -158.1196 66.004 -54.973 -174.0832 -59.4168 179.6063 60.496 -175.5949 63.4282 -55.6821 -179.7901 0.1322 -0.1543 179.768 179.7468 0.3479 0.1285 -179.2705 0.6244 -179.0152 -179.4725 0.8879 -179.3897 1.721 0.6993 -178.19 178.6158 -1.3964 -1.7202 178.2677 -0.0304 179.5636 -179.9529 -0.359 0.0819 -179.6636 179.4902 -0.2553 -1.4531 179.2231 177.4218 -1.9019 -179.9262 0.4859 0.2372 -179.3508 179.9011 -0.3574 -0.2625 179.479 -179.1033 0.921 0.9092 -179.0665 -179.383 0.5927 -0.0587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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2.928607 4.286985 5.203517 5.121293 4.226282 5.742286 5.596730 6.247473 7.605055 7.007012 2.501527 1.794968 0.000000 4.567141 2.606813 7.703745 3.326480 6.418974 2.183227 3.525439 2.760797 1.102518 3.272665 4.706126 4.070282 3.735753 6.323755 5.965622 5.475488 4.464536 4.793937 5.125538 8.692756 8.349275 2.432264 1.789656 1.788175 0.000000 4.906300 4.306187 4.627092 4.155537 6.304857 2.733264 2.176786 3.062605 4.241288 3.740263 1.097932 3.415636 3.612846 3.452172 2.159110 3.903328 4.692057 4.597926 5.085149 4.905375 5.920399 2.618504 4.792689 4.568077 4.847840 0.000000 7.177700 5.507872 4.623857 5.918413 7.579139 2.832364 2.178955 3.845747 2.604856 5.223332 3.419178 1.095643 3.869951 3.449276 3.906156 2.156365 6.289635 5.185959 6.294011 5.919041 4.898893 3.657654 2.310623 2.461726 3.690631 4.335183 0.000000 5.740993 5.010390 5.498630 4.692330 4.610680 2.700038 2.583666 2.160710 3.334501 3.393713 3.270735 2.908276 1.095226 4.301036 4.060179 3.772214 3.896859 2.158035 3.443941 6.387431 6.205155 3.715794 2.921726 4.141813 4.015245 3.697717 3.122128 0.000000 7.323030 6.714532 2.725879 6.611322 7.971105 4.709951 3.450604 5.171881 6.011496 6.056316 2.157773 3.904209 5.234708 2.198496 1.093838 3.445590 6.842783 6.129483 6.898392 2.533703 4.185546 4.800076 6.345139 6.099189 6.855678 2.460680 4.999676 4.879704 0.000000 9.010652 7.543347 2.724756 7.843449 9.010904 4.763013 3.447194 5.667118 4.978795 7.069371 3.899012 2.160927 5.407488 2.195149 3.445771 1.093946 8.023448 6.575701 7.829885 4.184976 2.532282 5.438088 4.734892 4.715992 6.080371 4.996928 2.454033 4.445987 4.369937 0.000000 2.345638 3.826493 9.543321 2.583080 2.719274 4.809082 5.884999 3.468947 5.524445 2.161876 6.054054 7.055328 3.895001 8.283720 7.287010 8.149872 1.093862 3.442775 2.193393 9.958228 10.633138 4.834458 5.796736 6.525661 5.126379 5.423234 7.292310 4.989549 7.632599 9.059209 0.000000 6.039422 6.150515 7.365600 5.369591 2.699178 4.717501 4.906597 3.467361 5.333848 3.888493 5.237641 5.368909 2.167109 6.353147 5.946930 6.065716 3.432215 1.096919 2.189285 8.005829 8.104125 5.555545 4.868596 6.320220 5.651924 5.305549 5.549803 2.478301 6.486860 6.679201 4.361705 0.000000 9.573017 8.777007 2.146419 8.832627 10.212153 6.660617 5.242883 7.349472 7.735874 8.334766 4.219665 5.185329 7.346031 2.830072 2.887148 4.179291 9.168010 8.277509 9.164438 1.110040 3.272436 6.745663 8.010322 7.571143 8.677700 4.701763 6.185975 6.792322 2.347910 4.674432 9.976132 8.499255 0.000000 10.899852 10.098159 2.107179 10.098332 10.854270 7.713780 6.206700 8.306533 8.670259 9.404904 5.370364 5.836208 8.027447 3.390573 3.966370 4.576700 10.130142 8.858057 9.899964 1.101626 2.577243 8.002552 8.737941 8.531727 9.688981 6.006882 6.729700 7.308361 3.622087 4.737900 11.015752 8.866116 1.787581 0.000000 9.457298 8.910205 2.142623 8.740660 9.235551 6.642568 5.224720 6.996823 7.794456 7.984501 4.194464 5.176329 6.678045 2.817684 2.860485 4.175577 8.590039 7.387949 8.337616 1.109496 3.297924 6.936303 7.890242 7.854583 8.745198 4.672702 6.183625 6.089346 2.316231 4.681197 9.439255 7.423758 1.792790 1.786375 0.000000 11.502277 10.378535 2.107467 10.521176 11.254515 7.729460 6.205651 8.466147 8.342899 9.747470 5.830866 5.374825 8.089660 3.389853 4.577769 3.965536 10.550560 9.021867 10.241078 2.577807 1.101617 8.197438 8.224379 8.087985 9.431202 6.732999 6.000468 7.178801 4.739426 3.620524 11.537058 8.946562 3.339658 2.137679 3.365634 0.000000 10.725134 9.324274 2.145030 9.647529 10.925700 6.683856 5.232555 7.649181 7.071312 8.984499 5.171458 4.216648 7.449302 2.822677 4.173022 2.881029 9.948320 8.564257 9.781425 3.275009 1.110101 7.136952 6.986057 6.661604 8.158773 6.179331 4.687137 6.530840 4.668572 2.345014 10.944099 8.626884 3.733976 3.346980 4.170023 1.787843 0.000000 10.652714 9.471897 2.142633 9.589548 10.043000 6.680148 5.227443 7.329727 7.138789 8.684532 5.175969 4.201960 6.806728 2.818883 4.180739 2.862612 9.444217 7.725560 9.034470 3.295477 1.109700 7.336662 6.844743 6.981206 8.236616 6.188812 4.670196 5.804901 4.686689 2.314417 10.485626 7.583722 4.167802 3.358049 3.793818 1.786959 1.792694 0.000000 4.840688 6.187130 10.302838 4.986388 1.015568 6.440323 7.218238 4.907274 7.120326 4.074963 7.335363 8.170302 4.558050 9.191244 8.335329 9.089312 2.669540 3.378750 2.103894 10.676771 11.303103 6.780825 7.045139 8.203762 6.893508 6.852103 8.392115 5.505432 8.629149 9.896407 2.513482 3.711606 10.911127 11.639396 9.984385 12.131503 11.793832 10.968877 0.000000 5.980085 6.886898 9.555908 5.800383 1.015374 6.403533 6.910886 4.898675 7.050529 4.552202 7.073032 7.630985 4.065888 8.547924 7.892837 8.404071 3.367363 2.672373 2.102969 9.994405 10.424869 6.988907 6.746812 8.127309 7.044279 6.809646 7.830338 4.768813 8.241681 9.099557 3.730789 2.483844 10.394715 10.876769 9.276391 11.217344 10.990480 9.961115 1.743401 0.000000 0.5381994 0.1468159 0.1340121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 241 241 241 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 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= 13530 NPrTT= 69133 LenC2= 11570 LenP2D= 36727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.49D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -933.991002072376 -934.104753065320 -0.113750992944 -927.908599025978 6.196154039342 -934.190304869353 -6.281705843375 -932.842048990785 1.348255878568 -934.442779739658 -1.600730748873 -934.467909877747 -0.025130138089 -934.476233475393 -0.008323597646 -934.480261934633 -0.004028459240 -934.480990182339 -0.000728247706 -934.481051176506 -0.000060994167 -934.481066546804 -0.000015370298 -934.481160828678 -0.000094281874 -934.481150593995 0.000010234683 -934.481163841615 -0.000013247619 -934.481164320958 -0.000000479343 -934.481164559406 -0.000000238448 -934.481164623117 -0.000000063711 -934.481164627006 -0.000000003888 -934.481164627275 -0.000000000269 -934.481164627278 -0.000000000004 -934.481164627302 -0.000000000024 -934.481164627 22 9.309165096321e+02 -5.409948218466e+03 1.928483478377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27060371e+00 -1.97135276e+00 -1.93686722e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062105302 -0.005816320 0.073421902 0.033256765 0.081632038 -0.040367901 0.013937614 0.018347017 0.002074662 0.022620594 -0.065849339 -0.026313167 0.009546002 0.006118812 0.006636572 0.001053354 0.013607840 0.008887880 -0.008293751 0.005240762 -0.000214072 0.006371822 0.007609850 -0.000535620 -0.004360843 0.008754336 -0.003015489 -0.006038515 -0.010058533 0.000010495 -0.002317637 0.000978291 0.002517482 -0.001398076 0.001060176 -0.005775267 0.008163872 0.004396948 -0.002391073 0.011842948 -0.015339847 0.002121617 0.003680764 -0.000928255 0.006254015 0.005560696 -0.000851475 -0.004310024 -0.005067219 0.002311336 0.004023396 -0.005453403 -0.006084438 -0.000090591 -0.011202284 -0.012066911 -0.004979615 -0.006120365 -0.014287175 -0.000735443 -0.006219458 -0.014319123 -0.000728630 0.001055629 -0.009728418 -0.009923061 0.000659908 -0.005504105 -0.004950286 0.004987673 0.003694887 -0.000742476 -0.001704384 -0.000655496 0.000435616 -0.003083358 0.001315812 0.002982486 -0.000931411 0.001450222 -0.003040223 0.000462319 0.000504291 0.001745698 0.000146802 0.000355689 0.003033019 0.001352527 -0.000039741 -0.002956286 -0.000519875 0.000685915 0.000450405 0.000450266 -0.004347639 -0.001946818 0.000263978 0.007284319 -0.000153518 0.000658379 -0.000491031 -0.001585460 0.002677653 0.000333580 0.000088070 0.000105751 -0.000449898 0.001712388 0.000165680 0.007308863 0.000020490 0.002528398 0.000326538 0.000731921 -0.010395505 0.003248109 0.003725451 0.003661992 -0.009747885 -0.006118547 0.081632038 0.015256135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.506358832753 -934.506401214934 -0.000042382182 -934.506400611413 0.000000603522 -934.506401230981 -0.000000619569 -934.506401125433 0.000000105549 -934.506401656437 -0.000000531004 -934.506401693244 -0.000000036807 -934.506401693328 -0.000000000084 -934.506401693329 -0.000000000002 -934.506401693352 -0.000000000023 -934.506401693 10 9.299056466855e+02 -5.370562928389e+03 1.909664772214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784778 -18.783242 -14.193665 -14.018596 -14.018525 -9.964733 -9.960820 -9.938217 -9.929537 -9.929337 -9.924700 -9.915919 -9.913383 -9.910998 -9.905879 -9.893591 -9.892418 -9.891984 -9.891034 -9.890724 -9.874659 -1.091519 -0.935071 -0.863467 -0.853195 -0.793032 -0.761961 -0.721496 -0.715773 -0.673822 -0.671659 -0.653524 -0.650893 -0.625535 -0.596037 -0.571687 -0.546602 -0.537382 -0.528695 -0.502473 -0.488979 -0.485433 -0.470798 -0.450989 -0.440462 -0.433431 -0.433290 -0.424926 -0.414168 -0.412480 -0.394708 -0.389848 -0.385490 -0.379134 -0.367049 -0.363809 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13275 0.85885 0.98942 0.93071 0.96675 1.37166 0.94985 0.28757 0.45490 0.27459 1.13275 0.85884 0.98885 0.93574 1.12708 1.01562 1.14732 0.36806 0.26380 0.37473 1.15905 0.83125 0.80553 0.69886 0.96119 1.20600 0.93334 0.10753 0.40605 0.04480 1.15968 0.83046 0.89243 0.66552 0.95890 0.98752 0.95656 0.21190 0.15075 0.18524 1.15901 0.83143 0.80956 0.75701 1.02141 0.97057 1.16691 0.28800 0.21670 0.48330 1.17428 0.81396 0.71742 0.67289 0.85137 0.88717 0.89978 0.04275 0.11035 0.16744 1.17436 0.81393 0.74626 0.43477 0.88360 0.80254 0.90659 -0.13109 0.17844 -0.29012 1.17440 0.81386 0.75268 0.40646 0.86870 0.91343 0.79305 -0.11370 -0.11718 0.08489 1.17425 0.81426 0.72413 0.71177 0.93636 0.91031 0.85844 0.26512 0.20543 0.14792 1.17439 0.81380 0.75766 0.45758 0.91453 0.79814 0.85492 -0.03354 -0.04956 0.14531 1.17439 0.81396 0.74888 0.57488 0.91362 0.77291 0.92498 0.13242 0.22495 0.13370 1.17438 0.81395 0.74711 0.58320 0.90606 0.77639 0.93270 0.05966 0.24110 0.20305 1.17438 0.81396 0.75336 0.55615 0.91813 0.90504 0.79224 0.17467 -0.00063 0.23820 1.17442 0.81408 0.76461 0.33846 0.83088 0.79620 0.93943 -0.07101 0.16453 -0.14716 1.17431 0.81408 0.74435 0.54444 0.90307 0.81573 0.91572 0.05068 0.26796 0.13715 1.17431 0.81406 0.74250 0.54973 0.91713 0.81687 0.90085 0.11388 0.26689 0.08472 1.17426 0.81405 0.74100 0.58971 0.91460 0.89180 0.84261 0.22151 0.18718 0.21900 1.17434 0.81408 0.74668 0.56259 0.87744 0.93166 0.81707 0.13084 0.20039 0.21028 1.17442 0.81408 0.76684 0.32113 0.87121 0.87178 0.82168 -0.13050 -0.13401 0.05734 1.17426 0.81439 0.73335 0.70381 0.93717 0.94074 0.80668 0.21906 0.21300 0.10394 1.17426 0.81439 0.73336 0.70353 0.86824 0.94934 0.86702 0.17037 0.21919 0.14682 0.50863 0.23178 0.51217 0.28115 0.51082 0.26413 0.50942 0.23609 0.51656 0.25377 0.51841 0.24166 0.51347 0.22658 0.51833 0.24744 0.51846 0.24898 0.50685 0.22182 0.51452 0.26213 0.51085 0.25633 0.51354 0.27160 0.51120 0.25683 0.51354 0.27115 0.51082 0.25652 0.51122 0.25817 0.49417 0.19200 0.49491 0.19454 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.217037 -0.212793 -0.153600 0.001041 -0.703916 -0.337400 0.480710 0.423410 -0.748006 0.166768 -0.414679 -0.437592 -0.325480 0.395551 -0.367486 -0.380948 -0.595710 -0.465380 0.566036 -0.646394 -0.646530 0.259595 0.206671 0.225050 0.254495 0.229665 0.239928 0.259942 0.234229 0.232568 0.271336 0.223350 0.232820 0.214858 0.231974 0.215313 0.232653 0.230607 0.313830 0.310549 0.00000 1.41130310e+00 -2.63431631e+00 -4.62775025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5872 -6.6958 -1.1763 7.6867 -98.8245 -120.6646 -122.3972 19.1151 5.7297 -4.3215 15.1376 -6.7025 -8.4351 19.1151 5.7297 -4.3215 93.8987 -84.4753 -3.5169 -46.2613 -136.9507 1.6622 28.1642 -1.1423 -14.3761 16.0569 -6900.9177 -1520.2302 -976.8638 297.9555 120.6825 344.6088 51.8049 91.3590 26.9271 -1527.4835 -1528.8684 -464.8571 -137.3586 46.6871 14.2693 0 -934.5064017 4.993E-9 2.798E-5 11.2544479,-4.9831705,-6.2712774,14.2116314,4.2598755,-3.2129511 C01 [X(C16H19N3O2)] 1.4113031 -2.6343163 -0.462775 @ -0.000023570 -0.000013129 0.000036330 0.000022990 0.000037551 -0.000020676 0.000016751 -0.000001020 0.000018176 0.000038430 -0.000137335 -0.000054756 0.000017846 -0.000022938 0.000045068 -0.000018023 0.000016748 0.000013670 -0.000005149 0.000003694 -0.000006338 0.000029706 -0.000086436 -0.000028539 0.000006935 -0.000003584 0.000009973 -0.000067996 0.000165113 0.000074611 -0.000006009 0.000005265 -0.000003584 -0.000000274 -0.000009346 -0.000003793 0.000005160 0.000034567 0.000000700 -0.000036912 0.000003161 0.000009408 0.000015914 -0.000015365 -0.000015605 -0.000026665 -0.000001245 -0.000021604 0.000033469 -0.000027506 -0.000024280 0.000002041 -0.000013375 -0.000005929 -0.000002823 0.000047984 0.000002297 0.000004442 -0.000017300 0.000001316 0.000037927 -0.000002033 -0.000008122 -0.000003012 -0.000000248 0.000001420 -0.000002188 0.000000266 -0.000006791 -0.000000943 -0.000001260 -0.000001348 -0.000003171 -0.000001823 -0.000000159 0.000003939 0.000001840 0.000003406 -0.000004107 0.000008288 -0.000002553 0.000003062 0.000001690 0.000001957 0.000012274 0.000016022 0.000008017 -0.000010570 0.000018499 0.000006897 -0.000006653 -0.000007470 0.000012564 -0.000001895 0.000000376 0.000002079 0.000009612 0.000006452 -0.000005564 0.000003236 0.000000383 -0.000007072 -0.000010462 0.000010189 -0.000011997 0.000000602 0.000004937 0.000003047 -0.000006502 -0.000001170 0.000005251 0.000001910 -0.000005241 -0.000003745 -0.000025571 0.000001260 -0.000008297 -0.000003752 -0.000016459 -0.000015436 266.19009999999986 AuxInfo=1/0/N:9,20,21,11,12,18,15,16,13,17,6,7,19,14,8,10,5,3,4,1,2/E:(2,3)(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s6;s6;s6;s4s8;s7;s7;s8;s3;s11s14;s12s14;s10;s13;s5s17s18;s3;s3;s6;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240474 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:9,20,21,11,12,18,15,16,13,17,6,7,19,14,8,10,5,3,4,1,2/E:(2,3)(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s6;s6;s6;s4s8;s7;s7;s8;s3;s11s14;s12s14;s10;s13;s5s17s18;s3;s3;s6;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9641.inp" -scrdir="/scratch/" chk=000240474-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 000240474 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000265 0.000050 0.087605 0.026866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.195493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.4860739011 248 580 248 76 76 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 0 266.19009999999986 AuxInfo=1/0/N:9,20,21,11,12,18,15,16,13,17,6,7,19,14,8,10,5,3,4,1,2/E:(2,3)(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s6;s6;s6;s4s8;s7;s7;s8;s3;s11s14;s12s14;s10;s13;s5s17s18;s3;s3;s6;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274592 0.000000 9.427475 8.393698 0.000000 1.295222 1.295433 8.484896 0.000000 4.991978 6.016996 9.478076 4.884976 0.000000 4.365357 2.847531 5.831224 3.128208 5.841807 0.000000 5.577428 4.247302 4.297309 4.442446 6.506545 1.534810 0.000000 3.666131 2.910894 6.536990 2.545967 4.304028 1.540310 2.538077 0.000000 5.096332 3.197868 6.654101 3.803932 6.522037 1.551890 2.590929 2.524470 0.000000 2.386466 2.397737 7.756982 1.484486 3.734004 2.648452 3.811798 1.425776 3.475155 0.000000 5.684191 4.760870 3.751684 4.762385 6.671880 2.552202 1.420547 3.172333 3.895528 4.192849 0.000000 6.892501 5.399909 3.757056 5.699910 7.365482 2.603056 1.415916 3.607268 2.979238 4.990229 2.416465 0.000000 4.764917 4.303428 6.290652 3.793527 3.734313 2.550775 2.934895 1.422200 3.319447 2.398640 3.505931 3.646453 0.000000 8.123166 7.021788 1.401179 7.134290 8.384417 4.430150 2.896130 5.181122 5.288622 6.421416 2.467100 2.471412 5.042250 0.000000 7.012667 6.150771 2.470479 6.146321 7.619864 3.863581 2.474514 4.470063 5.055853 5.525362 1.405270 2.810804 4.525396 1.432685 0.000000 8.036781 6.666122 2.469640 6.909089 8.242986 3.899793 2.471835 4.794349 4.383595 6.161770 2.805468 1.410414 4.638243 1.429632 2.443082 0.000000 2.729692 3.593763 8.591831 2.440205 2.446577 3.948548 4.947376 2.501264 4.707554 1.415262 5.195758 6.055444 2.802157 7.326574 6.414362 7.138883 0.000000 4.969158 5.074232 7.280472 4.272769 2.455772 3.869100 4.291352 2.485795 4.568747 2.791718 4.654885 4.978805 1.402434 6.138059 5.570658 5.849005 2.434127 0.000000 4.135053 4.809954 8.401091 3.761086 1.393458 4.448811 5.164624 2.910595 5.174891 2.452544 5.414265 6.072507 2.458799 7.225805 6.457436 7.026951 1.414604 1.428155 0.000000 9.800255 9.013945 1.466820 9.002836 9.912100 6.675511 5.189306 7.259832 7.699496 8.333080 4.286210 4.955572 7.049260 2.484608 2.880962 3.808093 9.083911 7.916111 8.915852 0.000000 10.586034 9.385402 1.466443 9.560203 10.422737 6.696630 5.187365 7.473198 7.257115 8.786049 4.949446 4.290299 7.128581 2.482791 3.808430 2.879944 9.632061 8.126967 9.357107 2.540198 0.000000 3.859889 2.194988 6.236561 2.708217 6.314753 1.105454 2.147026 2.154739 2.139629 2.760518 2.748485 3.338605 3.416987 4.863836 4.099905 4.523200 4.158165 4.616786 4.939753 6.937669 7.203963 0.000000 5.781337 4.092996 6.673708 4.500380 6.351491 2.213243 2.923214 2.786235 1.105793 3.867793 4.305104 2.940693 3.105262 5.361334 5.331898 4.296027 4.890593 4.276195 5.075241 7.821925 7.128340 3.081336 0.000000 5.840117 3.746938 6.507694 4.575761 7.606652 2.198761 2.821872 3.493294 1.105193 4.445767 4.107263 2.928607 4.286985 5.203517 5.121294 4.226283 5.742285 5.596729 6.247474 7.605055 7.007011 2.501527 1.794967 0.000000 4.567141 2.606813 7.703745 3.326480 6.418974 2.183227 3.525439 2.760797 1.102518 3.272665 4.706126 4.070283 3.735754 6.323755 5.965622 5.475489 4.464535 4.793937 5.125539 8.692756 8.349275 2.432264 1.789657 1.788175 0.000000 4.906300 4.306187 4.627092 4.155537 6.304857 2.733264 2.176786 3.062603 4.241288 3.740263 1.097932 3.415636 3.612845 3.452172 2.159110 3.903329 4.692056 4.597926 5.085149 4.905375 5.920399 2.618505 4.792689 4.568077 4.847840 0.000000 7.177700 5.507871 4.623857 5.918413 7.579140 2.832364 2.178955 3.845746 2.604856 5.223332 3.419178 1.095642 3.869951 3.449276 3.906156 2.156366 6.289634 5.185959 6.294011 5.919041 4.898894 3.657653 2.310622 2.461725 3.690630 4.335183 0.000000 5.740993 5.010390 5.498630 4.692330 4.610680 2.700038 2.583666 2.160710 3.334501 3.393713 3.270734 2.908276 1.095226 4.301035 4.060178 3.772214 3.896859 2.158035 3.443941 6.387430 6.205155 3.715794 2.921726 4.141813 4.015245 3.697716 3.122128 0.000000 7.323030 6.714532 2.725878 6.611323 7.971105 4.709951 3.450604 5.171881 6.011496 6.056316 2.157773 3.904209 5.234708 2.198495 1.093838 3.445589 6.842783 6.129483 6.898392 2.533702 4.185546 4.800076 6.345139 6.099189 6.855678 2.460680 4.999676 4.879704 0.000000 9.010652 7.543347 2.724755 7.843449 9.010905 4.763013 3.447195 5.667118 4.978796 7.069372 3.899012 2.160928 5.407489 2.195149 3.445772 1.093946 8.023448 6.575702 7.829885 4.184976 2.532281 5.438088 4.734892 4.715993 6.080372 4.996928 2.454034 4.445988 4.369937 0.000000 2.345638 3.826494 9.543321 2.583080 2.719274 4.809081 5.884999 3.468947 5.524444 2.161876 6.054053 7.055327 3.895000 8.283720 7.287009 8.149872 1.093862 3.442774 2.193393 9.958228 10.633138 4.834458 5.796736 6.525661 5.126379 5.423234 7.292310 4.989549 7.632599 9.059209 0.000000 6.039423 6.150515 7.365601 5.369591 2.699178 4.717501 4.906598 3.467362 5.333848 3.888494 5.237641 5.368909 2.167110 6.353147 5.946930 6.065717 3.432215 1.096920 2.189285 8.005830 8.104125 5.555545 4.868597 6.320220 5.651925 5.305549 5.549804 2.478302 6.486861 6.679202 4.361705 0.000000 9.573018 8.777007 2.146419 8.832628 10.212154 6.660618 5.242883 7.349472 7.735874 8.334767 4.219666 5.185329 7.346032 2.830072 2.887148 4.179291 9.168010 8.277509 9.164439 1.110039 3.272436 6.745663 8.010322 7.571144 8.677700 4.701764 6.185976 6.792321 2.347910 4.674431 9.976132 8.499255 0.000000 10.899852 10.098159 2.107179 10.098332 10.854271 7.713780 6.206700 8.306533 8.670259 9.404904 5.370365 5.836208 8.027448 3.390573 3.966370 4.576700 10.130142 8.858057 9.899964 1.101626 2.577244 8.002552 8.737941 8.531727 9.688981 6.006882 6.729700 7.308361 3.622086 4.737899 11.015751 8.866116 1.787580 0.000000 9.457298 8.910205 2.142624 8.740660 9.235551 6.642569 5.224720 6.996823 7.794456 7.984501 4.194465 5.176329 6.678045 2.817684 2.860486 4.175577 8.590039 7.387949 8.337616 1.109496 3.297924 6.936303 7.890242 7.854583 8.745198 4.672702 6.183626 6.089345 2.316231 4.681197 9.439255 7.423759 1.792790 1.786375 0.000000 11.502277 10.378535 2.107467 10.521176 11.254516 7.729460 6.205652 8.466147 8.342900 9.747471 5.830866 5.374825 8.089661 3.389854 4.577770 3.965536 10.550560 9.021867 10.241078 2.577807 1.101618 8.197438 8.224379 8.087986 9.431203 6.732999 6.000469 7.178801 4.739426 3.620524 11.537058 8.946563 3.339657 2.137679 3.365634 0.000000 10.725134 9.324273 2.145029 9.647529 10.925700 6.683856 5.232555 7.649180 7.071312 8.984499 5.171458 4.216647 7.449302 2.822677 4.173023 2.881028 9.948319 8.564257 9.781425 3.275009 1.110100 7.136952 6.986057 6.661604 8.158773 6.179331 4.687137 6.530839 4.668572 2.345013 10.944099 8.626884 3.733975 3.346979 4.170022 1.787843 0.000000 10.652714 9.471897 2.142633 9.589549 10.043000 6.680148 5.227443 7.329726 7.138789 8.684532 5.175968 4.201960 6.806728 2.818883 4.180739 2.862612 9.444217 7.725560 9.034470 3.295477 1.109700 7.336662 6.844743 6.981206 8.236616 6.188812 4.670196 5.804900 4.686689 2.314417 10.485626 7.583722 4.167802 3.358049 3.793818 1.786960 1.792694 0.000000 4.840689 6.187131 10.302838 4.986389 1.015567 6.440323 7.218238 4.907275 7.120326 4.074963 7.335363 8.170303 4.558050 9.191244 8.335329 9.089312 2.669540 3.378749 2.103894 10.676771 11.303104 6.780825 7.045140 8.203762 6.893508 6.852103 8.392115 5.505432 8.629149 9.896407 2.513482 3.711606 10.911128 11.639397 9.984385 12.131504 11.793832 10.968877 0.000000 5.980085 6.886898 9.555908 5.800383 1.015374 6.403533 6.910886 4.898675 7.050529 4.552203 7.073032 7.630985 4.065888 8.547924 7.892837 8.404071 3.367363 2.672373 2.102969 9.994405 10.424869 6.988908 6.746813 8.127309 7.044279 6.809645 7.830338 4.768813 8.241680 9.099557 3.730788 2.483844 10.394715 10.876769 9.276391 11.217344 10.990479 9.961115 1.743400 0.000000 C16H19N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:9,20,21,11,12,18,15,16,13,17,6,7,19,14,8,10,5,3,4,1,2/E:(2,3)(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:40O1O1NNNCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s6;s6;s6;s4s8;s7;s7;s8;s3;s11s14;s12s14;s10;s13;s5s17s18;s3;s3;s6;s9;s9;s9;s11;s12;s13;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381994 0.1468159 0.1340121 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= 13530 NPrTT= 69133 LenC2= 11570 LenP2D= 36727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.49D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.005156880770 -934.131026732173 -0.125869851403 -928.204933922660 5.926092809514 -934.198457168665 -5.993523246006 -933.044912616656 1.153544552009 -934.461310943471 -1.416398326815 -934.485069676221 -0.023758732749 -934.503026408378 -0.017956732157 -934.504695300971 -0.001668892594 -934.506183317383 -0.001488016412 -934.506345063595 -0.000161746212 -934.506370535155 -0.000025471560 -934.506375832144 -0.000005296989 -934.506379782634 -0.000003950490 -934.506383301512 -0.000003518878 -934.506383367908 -0.000000066396 -934.506383686266 -0.000000318358 -934.506383793159 -0.000000106893 -934.506383865961 -0.000000072801 -934.506383879502 -0.000000013541 -934.506383880023 -0.000000000521 -934.506383880059 -0.000000000036 -934.506383880070 -0.000000000011 -934.506383880 23 9.299056984036e+02 -5.370562922713e+03 1.909664766528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409942. 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= 30876 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= 1.31D-14 1.00D-09 XBig12= 1.67D+03 3.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 4.71D+02 6.47D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.19D+00 1.37D-01. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.11D-04 2.49D-03. 85 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D-07 2.94D-05. 12 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 9.32D-12 3.68D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.28D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.347 -3.432 197.385 23.856 -0.418 165.757 640.240 -22.746 413.199 114.440 -0.513 354.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3645.300S 2018-01-25T08:43:18.000+01:00 -18.78478 -18.78324 -14.19366 -14.01861 -14.01852 -9.96473 -9.96081 -9.93822 -9.92954 -9.92934 -9.92469 -9.91592 -9.91338 -9.91100 -9.90588 -9.89359 -9.89241 -9.89198 -9.89103 -9.89072 -9.87466 -1.09152 -0.93507 -0.86347 -0.85319 -0.79303 -0.76196 -0.72150 -0.71577 -0.67382 -0.67166 -0.65352 -0.65089 -0.62554 -0.59604 -0.57169 -0.54660 -0.53738 -0.52869 -0.50247 -0.48898 -0.48543 -0.47080 -0.45099 -0.44046 -0.43343 -0.43329 -0.42493 -0.41417 -0.41248 -0.39471 -0.38984 -0.38549 -0.37913 -0.36705 -0.36381 -0.36064 -0.35593 -0.35142 -0.33919 -0.33349 -0.32662 -0.31943 -0.31553 -0.29843 -0.29050 -0.28210 -0.27315 -0.25275 -0.24383 -0.24283 -0.23450 -0.21839 -0.21435 -0.18389 -0.15622 -0.12035 -0.03925 -0.02786 -0.02272 -0.00860 0.04899 0.06887 0.07124 0.08175 0.09091 0.09392 0.09539 0.09799 0.10667 0.11400 0.11916 0.12809 0.13379 0.14027 0.14123 0.14311 0.15268 0.15608 0.15891 0.16793 0.17223 0.17423 0.17843 0.18355 0.18568 0.19663 0.21029 0.21265 0.21461 0.21748 0.22597 0.23328 0.24150 0.24274 0.24668 0.25631 0.26748 0.27166 0.27863 0.28356 0.29533 0.30229 0.31191 0.31896 0.32425 0.32702 0.32999 0.33650 0.34235 0.34508 0.35045 0.35508 0.35934 0.36294 0.36485 0.37987 0.38559 0.39293 0.39837 0.40381 0.40853 0.40955 0.41617 0.42659 0.43007 0.43248 0.43899 0.44076 0.44685 0.45153 0.46575 0.47186 0.48443 0.49207 0.49268 0.50385 0.51822 0.53341 0.53804 0.55732 0.56394 0.58163 0.59111 0.59675 0.60810 0.61125 0.62424 0.63132 0.64612 0.65730 0.66270 0.67184 0.68274 0.69006 0.72095 0.74123 0.75284 0.76434 0.76575 0.77644 0.78453 0.80303 0.82966 0.84098 0.86778 0.88451 0.90799 0.91211 0.91766 0.94314 0.94803 0.95757 0.97751 0.99357 1.00669 1.01938 1.02727 1.04427 1.05442 1.05622 1.07666 1.08922 1.09281 1.09850 1.11636 1.12756 1.12821 1.14003 1.16204 1.17373 1.18684 1.20168 1.23985 1.26828 1.30548 1.31660 1.34125 1.38513 1.40006 1.43014 1.45901 1.48473 1.49856 1.57864 1.58909 1.74008 22.28424 22.38755 22.52634 22.55242 22.57022 22.58348 22.59335 22.60128 22.62891 22.65856 22.68959 22.70569 22.73940 22.75826 22.78457 22.80649 31.35850 31.48344 31.55891 41.46950 41.56154 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.217033 -0.212812 -0.153505 0.000986 -0.703966 -0.337507 0.480482 0.423470 -0.748069 0.166992 -0.414523 -0.437477 -0.325512 0.395475 -0.367317 -0.380991 -0.595754 -0.465444 0.566154 -0.646472 -0.646655 0.259635 0.206678 0.225085 0.254483 0.229596 0.239904 0.259935 0.234200 0.232571 0.271336 0.223357 0.232814 0.214879 0.231979 0.215351 0.232669 0.230621 0.313832 0.310552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.217033 -0.212812 -0.153505 0.000986 -0.079581 -0.077872 0.480482 0.423470 -0.061823 0.166992 -0.184927 -0.197573 -0.065577 0.395475 -0.133118 -0.148420 -0.324418 -0.242087 0.566154 0.033200 0.031986 0.00000 -1.45405016e+00 2.56898155e+00 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