Gaussian 09 GINC-KIMIK2074 CBGUSER 000297361 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24499.inp" -scrdir="/scratch/" chk=000297361.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 000297361 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 9 13 10 14 9 15 10 16 7 9 21 22 8 10 23 24 11 25 26 12 27 28 29 30 13 31 32 14 33 34 35 36 37 38 17 19 18 20 18 39 40 20 41 42 1.4142 1.4511 1.4142 1.4511 1.4517 1.3857 1.4517 1.3858 1.5336 1.5305 1.1087 1.1076 1.5336 1.5305 1.1087 1.1076 1.5337 1.1099 1.1052 1.5337 1.1099 1.1052 1.1086 1.1086 1.528 1.1075 1.1055 1.528 1.1075 1.1055 1.1034 1.1048 1.1034 1.1048 1.4024 1.4061 1.406 1.4024 1.393 1.0913 1.0878 1.393 1.0878 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 10 9 10 7 7 7 9 9 21 8 8 8 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 3 3 5 2 2 2 4 4 6 7 7 7 13 13 31 8 8 8 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 3 3 17 4 4 18 15 15 18 16 16 17 15 15 20 16 16 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 15 16 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 3 5 29 5 29 29 4 6 30 6 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 17 19 19 18 20 20 18 39 39 17 40 40 20 41 41 19 42 42 116.0366 116.0326 119.2998 119.2734 111.7509 109.9475 110.2861 109.3554 108.5785 106.7847 111.7498 109.9481 110.2852 109.3561 108.5785 106.7855 110.7392 109.2132 110.0744 109.8167 110.4219 106.4772 110.7381 109.2129 110.075 109.8165 110.4223 106.4779 109.6448 114.3984 103.1058 103.652 110.4969 115.6225 109.6336 114.3911 103.1024 103.661 110.5082 115.6239 109.7937 110.0178 110.5508 109.8923 110.2294 106.303 109.7932 110.0177 110.5509 109.8921 110.2295 106.3036 110.619 101.634 107.5644 113.2658 112.4199 110.6792 110.6187 101.6358 107.5646 113.2649 112.4185 110.6803 124.3918 113.4593 122.1109 113.4814 124.3672 122.1122 118.8271 120.5335 120.6316 119.0531 119.6581 121.2859 119.0525 119.6535 121.2911 118.8277 120.5226 120.6421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 9 9 16 16 16 10 10 9 9 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 39 39 15 15 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 9 9 9 13 13 13 10 10 10 14 14 14 9 9 9 15 15 10 10 10 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 3 5 29 11 35 36 4 6 30 12 37 38 1 5 29 17 19 2 6 30 18 20 11 25 26 11 25 26 11 25 26 1 3 29 1 3 29 1 3 29 12 27 28 12 27 28 12 27 28 2 4 30 2 4 30 2 4 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 18 39 18 39 20 41 20 41 17 40 17 40 19 42 19 42 16 40 16 40 16 42 16 42 -65.8662 50.0529 176.4335 -55.4471 -176.0011 67.6814 -65.8492 50.0691 176.4444 -55.4564 -176.0101 67.6703 -67.5549 169.8932 45.4293 24.2541 -157.9522 -67.7109 169.7465 45.2691 -157.6531 24.5892 49.3347 -71.7189 171.7203 170.9632 49.9095 -66.6512 -71.5416 167.4048 50.844 -46.1474 73.1971 -165.7302 -168.1169 -48.7724 72.3003 75.717 -164.9385 -43.8658 49.3432 -71.7094 171.729 170.9722 49.9197 -66.642 -71.5317 167.4157 50.854 -46.1631 73.1696 -165.7365 -168.1331 -48.8004 72.2935 75.6995 -164.9678 -43.8739 -55.3509 65.7127 -177.1803 65.3451 -173.5914 -56.4844 -177.5336 -56.4701 60.6369 -55.35 65.7129 -177.1793 65.3448 -173.5924 -56.4845 -177.5329 -56.4701 60.6378 57.1046 170.4521 -63.1623 -64.0345 49.313 175.6986 179.1257 -67.5268 58.8589 57.1049 170.4538 -63.1611 -64.0336 49.3153 175.7004 179.1259 -67.5251 58.86 178.7747 -0.2122 1.1643 -177.8226 -178.1241 1.2655 -0.2735 179.116 -178.0831 1.3011 -0.2682 179.1159 178.7308 -0.2691 1.159 -177.8409 -0.8771 179.7491 178.1087 -1.2651 -0.872 178.1266 179.7488 -1.2525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 68382 LenC2= 11214 LenP2D= 35307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.68D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00564 0.00604 0.00628 0.01007 0.01134 0.01234 0.01488 0.01875 0.01989 0.02007 0.02016 0.02074 0.02084 0.02096 0.02104 0.02133 0.02174 0.02567 0.02630 0.02905 0.02967 0.03117 0.04064 0.04095 0.04395 0.04686 0.04692 0.04816 0.04917 0.05053 0.05081 0.05093 0.05628 0.05678 0.06048 0.06082 0.07040 0.07328 0.07490 0.07711 0.07872 0.07876 0.07877 0.07924 0.08048 0.08050 0.08574 0.08631 0.09101 0.09282 0.11506 0.11526 0.11713 0.11836 0.12320 0.12340 0.14617 0.14722 0.15669 0.15991 0.16000 0.16083 0.16250 0.16383 0.19123 0.19764 0.20459 0.21908 0.22170 0.22539 0.22978 0.24996 0.25000 0.25045 0.26457 0.28074 0.28249 0.28361 0.28482 0.28558 0.28893 0.29459 0.29499 0.32115 0.32613 0.32644 0.32738 0.32748 0.32749 0.32764 0.32852 0.32862 0.32885 0.32961 0.33086 0.33112 0.33113 0.33134 0.33151 0.33155 0.33306 0.33322 0.34660 0.34918 0.35063 0.35109 0.37043 0.37424 0.38020 0.41010 0.41212 0.41902 0.41922 0.44916 0.45728 0.46054 0.48031 0.48066 0.51696 RFO step: Lambda=-5.10153989D-07. 1 2 0.00134018 0.00000089 0.00000045 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75123 2.80986 2.75128 2.80986 2.78752 2.67817 2.78751 2.67819 2.92304 2.90084 2.08688 2.09194 2.92305 2.90084 2.08688 2.09194 2.92404 2.09090 2.08905 2.92404 2.09091 2.08905 2.09052 2.09052 2.90686 2.09315 2.09243 2.90687 2.09315 2.09243 2.08223 2.09416 2.08224 2.09416 2.67877 2.67023 2.67021 2.67878 2.66548 2.06571 2.06830 2.66547 2.06830 2.06572 1.97692 1.97690 2.06185 2.06179 1.94050 1.94282 1.91681 1.89963 1.87636 1.88568 1.94050 1.94282 1.91680 1.89964 1.87635 1.88569 1.92089 1.90569 1.91930 1.91255 1.93005 1.87467 1.92089 1.90569 1.91930 1.91255 1.93005 1.87467 1.95934 1.96300 1.81508 1.84967 1.90689 1.97198 1.95932 1.96297 1.81507 1.84970 1.90689 1.97202 1.91967 1.91787 1.93432 1.90790 1.90611 1.87734 1.91967 1.91787 1.93432 1.90790 1.90611 1.87734 1.94357 1.81693 1.89851 1.96080 1.93200 1.90796 1.94357 1.81693 1.89851 1.96079 1.93199 1.90796 2.16812 2.01813 2.09686 2.01818 2.16805 2.09687 2.08263 2.10254 2.09753 2.10345 2.07413 2.10558 2.10346 2.07412 2.10559 2.08263 2.10249 2.09759 -1.12457 0.95971 3.09932 -0.98907 -3.10573 1.14473 -1.12451 0.95977 3.09939 -0.98911 -3.10577 1.14469 -1.26324 2.87058 0.74082 0.31047 -2.84458 -1.26379 2.87007 0.74025 -2.84369 0.31150 0.93289 -1.16710 3.06332 3.05403 0.95404 -1.09872 -1.14160 3.04160 0.98884 -0.93118 1.21587 -2.97971 -3.07735 -0.93029 1.15731 1.16741 -2.96872 -0.88112 0.93293 -1.16706 3.06336 3.05408 0.95409 -1.09867 -1.14155 3.04165 0.98889 -0.93124 1.21579 -2.97975 -3.07741 -0.93038 1.15726 1.16735 -2.96881 -0.88117 -0.96024 1.14092 -3.06974 1.13561 -3.04642 -0.97389 -3.08429 -0.98313 1.08940 -0.96023 1.14093 -3.06973 1.13561 -3.04642 -0.97389 -3.08428 -0.98313 1.08940 0.98135 3.01177 -1.13300 -1.12581 0.90460 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0.00007 0.00009 0.00000 0.00017 0.00008 -0.00001 0.00016 -0.00001 -0.00011 0.00007 0.00009 0.00000 0.00017 0.00021 0.00037 0.00019 0.00013 0.00029 0.00012 0.00007 0.00023 0.00006 0.00021 0.00036 0.00019 0.00013 0.00029 0.00012 0.00007 0.00023 0.00006 0.00028 -0.00008 0.00057 0.00021 0.00011 -0.00008 -0.00016 -0.00035 0.00006 -0.00010 -0.00018 -0.00034 0.00033 0.00000 0.00058 0.00026 -0.00040 -0.00023 -0.00005 0.00012 -0.00041 -0.00009 -0.00022 0.00010 0.00093 -0.00013 0.00090 -0.00013 -0.00124 -0.00004 -0.00124 -0.00005 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00004 -0.00002 -0.00004 0.00002 0.00005 -0.00004 0.00002 0.00005 0.00008 0.00008 -0.00002 0.00005 0.00003 -0.00002 0.00005 0.00003 0.00001 0.00005 0.00001 0.00005 0.00002 0.00004 0.00005 0.00002 0.00005 0.00002 0.00000 0.00005 0.00000 0.00002 0.00002 0.00003 0.00044 0.00048 0.00011 -0.00035 0.00017 0.00001 0.00014 -0.00007 0.00011 -0.00035 0.00017 0.00000 0.00014 -0.00007 0.00035 -0.00011 -0.00018 0.00008 -0.00006 -0.00009 0.00035 -0.00010 -0.00018 0.00007 -0.00006 -0.00009 0.00020 -0.00037 -0.00062 0.00033 0.00057 -0.00009 0.00021 -0.00035 -0.00061 0.00032 0.00057 -0.00011 0.00005 0.00006 -0.00015 -0.00008 0.00026 -0.00014 0.00005 0.00006 -0.00015 -0.00008 0.00026 -0.00014 -0.00011 0.00013 0.00026 -0.00009 -0.00008 -0.00009 -0.00011 0.00013 0.00026 -0.00008 -0.00008 -0.00009 -0.00027 0.00014 0.00013 0.00011 -0.00024 0.00013 0.00000 -0.00026 0.00027 -0.00014 -0.00009 0.00023 -0.00014 -0.00008 0.00022 0.00001 -0.00023 0.00024 0.00007 0.00038 -0.00034 -0.00049 -0.00041 -0.00049 0.00004 0.00035 -0.00038 -0.00048 -0.00040 -0.00047 0.00045 0.00056 0.00015 0.00037 0.00023 0.00079 0.00089 0.00051 -0.00018 -0.00009 -0.00034 -0.00058 -0.00031 -0.00049 -0.00073 -0.00046 -0.00069 -0.00093 -0.00066 0.00021 0.00046 0.00133 0.00057 0.00082 0.00168 0.00058 0.00083 0.00169 -0.00035 -0.00059 -0.00032 -0.00051 -0.00075 -0.00048 -0.00071 -0.00095 -0.00068 0.00024 0.00050 0.00135 0.00061 0.00087 0.00171 0.00061 0.00087 0.00172 0.00040 0.00037 0.00014 0.00053 0.00050 0.00028 0.00043 0.00040 0.00017 0.00039 0.00037 0.00014 0.00053 0.00050 0.00027 0.00043 0.00040 0.00017 -0.00004 0.00000 -0.00024 -0.00009 -0.00005 -0.00029 -0.00003 0.00001 -0.00023 -0.00004 0.00000 -0.00024 -0.00009 -0.00005 -0.00029 -0.00003 0.00001 -0.00023 -0.00016 -0.00078 -0.00001 -0.00063 0.00036 0.00028 0.00022 0.00014 0.00029 0.00023 0.00021 0.00015 -0.00009 -0.00068 0.00000 -0.00059 -0.00020 -0.00014 0.00041 0.00047 -0.00021 0.00037 -0.00013 0.00045 2.75216 2.80974 2.75219 2.80973 2.78627 2.67813 2.78627 2.67814 2.92305 2.90087 2.08691 2.09192 2.92305 2.90087 2.08692 2.09192 2.92400 2.09093 2.08910 2.92400 2.09093 2.08910 2.09060 2.09060 2.90684 2.09320 2.09246 2.90685 2.09320 2.09246 2.08225 2.09422 2.08225 2.09422 2.67879 2.67028 2.67027 2.67879 2.66553 2.06573 2.06830 2.66552 2.06830 2.06573 1.97694 1.97693 2.06229 2.06227 1.94061 1.94247 1.91698 1.89964 1.87650 1.88561 1.94061 1.94247 1.91697 1.89964 1.87650 1.88561 1.92123 1.90559 1.91912 1.91263 1.92998 1.87458 1.92123 1.90558 1.91912 1.91262 1.92999 1.87458 1.95954 1.96263 1.81446 1.85001 1.90746 1.97189 1.95953 1.96261 1.81445 1.85002 1.90746 1.97191 1.91972 1.91792 1.93417 1.90782 1.90637 1.87720 1.91972 1.91793 1.93417 1.90782 1.90637 1.87720 1.94346 1.81706 1.89877 1.96071 1.93192 1.90787 1.94346 1.81706 1.89877 1.96071 1.93191 1.90787 2.16785 2.01826 2.09700 2.01829 2.16781 2.09700 2.08264 2.10228 2.09780 2.10332 2.07404 2.10580 2.10332 2.07403 2.10581 2.08263 2.10226 2.09783 -1.12450 0.96009 3.09898 -0.98956 -3.10614 1.14425 -1.12448 0.96011 3.09901 -0.98958 -3.10616 1.14422 -1.26279 2.87114 0.74098 0.31085 -2.84435 -1.26299 2.87096 0.74076 -2.84386 0.31140 0.93255 -1.16768 3.06302 3.05354 0.95331 -1.09918 -1.14229 3.04066 0.98818 -0.93096 1.21634 -2.97839 -3.07677 -0.92947 1.15899 1.16799 -2.96789 -0.87943 0.93257 -1.16765 3.06304 3.05356 0.95334 -1.09915 -1.14227 3.04069 0.98820 -0.93099 1.21630 -2.97840 -3.07680 -0.92951 1.15898 1.16796 -2.96794 -0.87945 -0.95984 1.14129 -3.06960 1.13614 -3.04592 -0.97362 -3.08385 -0.98273 1.08957 -0.95984 1.14129 -3.06959 1.13614 -3.04592 -0.97362 -3.08385 -0.98273 1.08958 0.98132 3.01177 -1.13324 -1.12591 0.90455 3.04273 3.10770 -1.14503 0.99315 0.98132 3.01178 -1.13323 -1.12590 0.90456 3.04273 3.10770 -1.14502 0.99315 -3.12941 0.04499 0.02636 -3.08242 -3.13860 -0.00350 -0.01002 3.12508 -3.13854 -0.00344 -0.01002 3.12508 -3.12948 0.04490 0.02637 -3.08243 -0.01638 3.13183 3.09249 -0.04249 -0.01638 3.09251 3.13182 -0.04248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000029 0.004256 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.726720e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 9 13 10 14 9 15 10 16 7 9 21 22 8 10 23 24 11 25 26 12 27 28 29 30 13 31 32 14 33 34 35 36 37 38 17 19 18 20 18 39 40 20 41 42 1.4559 1.4869 1.4559 1.4869 1.4751 1.4172 1.4751 1.4172 1.5468 1.5351 1.1043 1.107 1.5468 1.5351 1.1043 1.107 1.5473 1.1065 1.1055 1.5473 1.1065 1.1055 1.1063 1.1063 1.5382 1.1076 1.1073 1.5382 1.1076 1.1073 1.1019 1.1082 1.1019 1.1082 1.4175 1.413 1.413 1.4175 1.4105 1.0931 1.0945 1.4105 1.0945 1.0931 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 10 9 10 7 7 7 9 9 21 8 8 8 10 10 23 5 5 5 11 11 25 6 6 6 12 12 27 1 1 1 3 3 5 2 2 2 4 4 6 7 7 7 13 13 31 8 8 8 14 14 33 1 1 1 11 11 35 2 2 2 12 12 37 3 3 17 4 4 18 15 15 18 16 16 17 15 15 20 16 16 19 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 15 16 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 3 5 29 5 29 29 4 6 30 6 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 17 19 19 18 20 20 18 39 39 17 40 40 20 41 41 19 42 42 113.2691 113.268 118.1351 118.1317 111.1826 111.3155 109.8249 108.8407 107.5074 108.0417 111.1824 111.3154 109.8247 108.8414 107.5072 108.0418 110.0587 109.1882 109.9677 109.5811 110.5835 107.4105 110.0586 109.1878 109.9678 109.5811 110.5838 107.4106 112.262 112.4719 103.9965 105.9785 109.2567 112.986 112.261 112.4698 103.9956 105.9801 109.2567 112.9882 109.989 109.8856 110.8284 109.3144 109.212 107.5638 109.9887 109.8858 110.8285 109.3145 109.212 107.5637 111.3581 104.1022 108.7766 112.3456 110.6953 109.3179 111.3584 104.1026 108.7765 112.3453 110.6948 109.3183 124.224 115.6301 120.1414 115.6335 124.2201 120.1419 119.326 120.4668 120.1794 120.5191 118.8391 120.6408 120.5193 118.8383 120.6414 119.3258 120.4635 120.1829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 9 9 16 16 16 10 10 9 9 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 39 39 15 15 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 9 9 9 13 13 13 10 10 10 14 14 14 9 9 9 15 15 10 10 10 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 3 5 29 11 35 36 4 6 30 12 37 38 1 5 29 17 19 2 6 30 18 20 11 25 26 11 25 26 11 25 26 1 3 29 1 3 29 1 3 29 12 27 28 12 27 28 12 27 28 2 4 30 2 4 30 2 4 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 18 39 18 39 20 41 20 41 17 40 17 40 19 42 19 42 16 40 16 40 16 42 16 -64.4331 54.9874 177.5778 -56.6697 -177.9453 65.5884 -64.4299 54.9905 177.582 -56.6717 -177.9472 65.586 -72.3783 164.472 42.446 17.7888 -162.9825 -72.4096 164.4428 42.4131 -162.9312 17.8475 53.4507 -66.87 175.5154 174.9832 54.6625 -62.9521 -65.4086 174.2707 56.6561 -53.3526 69.6645 -170.7249 -176.3189 -53.3018 66.3088 66.8878 -170.0951 -50.4845 53.4527 -66.8676 175.5178 174.9857 54.6655 -62.9491 -65.4061 174.2736 56.659 -53.3559 69.6598 -170.7272 -176.3223 -53.3066 66.3064 66.8841 -170.1002 -50.4872 -55.0176 65.3698 -175.8831 65.0656 -174.5471 -55.8 -176.7166 -56.3292 62.4179 -55.0171 65.3703 -175.8824 65.0654 -174.5472 -55.8 -176.7164 -56.329 62.4183 56.2275 172.5617 -64.916 -64.5043 51.8299 174.3521 178.0599 -65.6059 56.9164 56.2276 172.5622 -64.9157 -64.5044 51.8302 174.3523 178.0599 -65.6055 56.9166 -179.2931 2.6225 1.511 -176.5734 -179.849 -0.2165 -0.5865 179.0461 -179.8415 -0.2104 -0.5861 179.0451 -179.3012 2.6114 1.5107 -176.5767 -0.9267 179.4488 177.1633 -2.4612 -0.9264 177.1665 179.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.062380 0.000000 2.342613 6.522849 0.000000 6.521941 2.342480 5.516317 0.000000 2.475937 8.837517 2.344920 7.764721 0.000000 8.836171 2.475891 7.764055 2.345038 10.001220 0.000000 2.888552 9.321140 2.969454 8.377826 1.533563 10.670142 0.000000 9.321289 2.888541 8.378954 2.969271 10.671417 1.533566 11.159617 0.000000 1.414175 7.719084 1.451739 6.412305 1.530455 8.673358 2.536457 9.330070 0.000000 7.717647 1.414243 6.411544 1.451707 8.673426 1.530454 9.328671 2.536440 7.423260 0.000000 2.449969 9.655512 3.547153 8.469717 2.523878 10.811627 1.533733 11.162605 2.900092 9.588145 0.000000 9.656633 2.449961 8.471962 3.546845 10.813801 2.523867 11.163513 1.533736 9.590519 2.900128 11.254467 0.000000 1.451143 8.523479 2.925611 7.165602 2.917076 9.508937 2.504875 9.804709 2.430491 8.372316 1.528016 9.982500 0.000000 8.524937 1.451132 7.168336 2.925208 9.511513 2.917042 9.805849 2.504875 8.375160 2.430487 9.982657 1.528023 8.792292 0.000000 2.965285 5.278742 1.385737 4.133281 3.662861 6.393082 4.300973 7.014906 2.448838 5.072861 4.646312 7.180036 3.662353 5.943132 0.000000 5.277653 2.966105 4.133163 1.385832 6.393537 3.662673 7.013829 4.301570 5.073376 2.448561 7.177949 4.647439 5.940525 3.663828 2.752069 0.000000 2.916278 5.324272 2.466231 3.624094 4.408046 5.923743 5.074373 6.490908 2.934768 4.832104 5.047673 6.913812 3.775132 5.883833 1.402376 2.412407 0.000000 4.260321 4.323976 3.707922 2.334555 5.771638 4.601606 6.426065 5.157320 4.311333 3.652557 6.376049 5.715205 5.034731 4.854018 2.406472 1.406008 1.393039 0.000000 4.322790 4.260868 2.334266 3.707819 4.602418 5.771550 5.155868 6.426368 3.653480 4.311218 5.712579 6.376732 4.850775 5.035605 1.406111 2.406461 2.457676 2.821748 0.000000 5.322923 2.916647 3.623806 2.466083 5.924486 4.408277 6.489300 5.074364 4.832929 2.935041 6.910863 5.047686 5.880232 3.775087 2.412425 1.402430 2.828160 2.457648 1.392964 0.000000 3.398553 8.654389 2.481802 7.810913 1.108706 9.952908 2.177423 10.710718 2.167087 8.558596 3.481781 10.777819 3.876499 9.434419 3.766879 6.435599 4.748680 6.025227 4.416862 5.772227 0.000000 2.860493 9.728875 3.302733 8.516346 1.107636 10.731747 2.180946 11.455600 2.156232 9.456201 2.871963 11.696583 3.429798 10.443101 4.517303 7.173253 5.068123 6.432066 5.540485 6.814808 1.779142 0.000000 8.652464 3.398568 7.809594 2.482196 9.952391 1.108697 10.708967 2.177426 8.557927 2.167089 10.775174 3.481781 9.431318 3.876527 6.434525 3.766357 5.770493 4.415066 6.024987 4.748968 9.971374 10.593058 0.000000 9.727028 2.860284 8.514983 3.302874 10.731207 1.107636 11.453904 2.180939 9.455522 2.156231 11.694063 2.871853 10.440170 3.429627 7.172243 4.516874 6.813256 5.538954 6.431829 5.068447 10.592995 11.458818 1.779144 0.000000 3.317008 8.679386 2.732931 7.965426 2.168848 10.221770 1.109882 10.650784 2.874952 8.835795 2.176775 10.521039 2.792367 9.110815 3.993234 6.612435 4.951399 6.212491 4.610276 5.941148 2.441867 3.084553 10.369115 10.983796 0.000000 3.889910 10.290378 3.966173 9.431678 2.176433 11.704572 1.105220 12.216735 3.488471 10.336024 2.181009 12.181558 3.471813 10.796179 5.330487 8.059176 6.151426 7.506020 6.100004 7.462969 2.560400 2.463929 11.757802 12.459312 1.774597 0.000000 8.680049 3.316993 7.967182 2.732615 10.223465 2.168847 10.651117 1.109882 8.837725 2.874846 10.520435 2.176776 9.110048 2.792360 6.614007 3.994024 5.943684 4.612686 6.212802 4.951141 10.371276 10.985909 2.441930 3.084560 10.187236 11.730625 0.000000 10.290348 3.889893 9.432575 3.966044 11.705625 2.176440 12.216630 1.105216 10.337159 3.488469 12.180590 2.181014 10.794991 3.471815 8.060016 5.330916 7.464215 6.101074 7.506255 6.151441 11.759302 12.460759 2.560349 2.463985 11.730241 13.280813 1.774602 0.000000 1.984911 7.707437 2.112733 6.245015 2.244708 8.410625 3.526279 9.200662 1.108605 7.230763 3.858041 9.606525 3.313263 8.485462 2.667970 4.973072 2.874831 4.140439 3.862150 4.885269 2.666311 2.484118 8.185455 9.152859 3.935365 4.369385 8.743020 10.161770 0.000000 7.704695 1.984914 6.242516 2.112835 8.409490 2.244713 9.198136 3.526276 7.229365 1.108593 9.603097 3.858087 8.481463 3.313230 4.971006 2.666775 4.882259 3.859164 4.139828 2.875286 8.184928 9.152439 2.666283 2.484173 8.739899 10.159611 3.935256 4.369416 6.942905 0.000000 2.743572 10.487678 4.262419 9.150821 2.818439 11.487862 2.177601 11.888979 3.284852 10.310104 1.107544 12.084354 2.170976 10.859982 5.351859 7.873878 5.604279 6.950221 6.520438 7.705958 3.853258 2.723047 11.362175 12.376258 3.094002 2.499617 11.219487 12.879515 4.032915 10.290049 0.000000 3.405945 10.138242 4.340934 9.069318 3.488450 11.403408 2.182823 11.635166 3.918996 10.184130 1.105453 11.628995 2.173708 10.339093 5.385353 7.811551 5.811078 7.072333 6.337966 7.505433 4.328309 3.872738 11.428364 12.305376 2.499835 2.533195 10.966702 12.656500 4.921714 10.274223 1.770893 0.000000 10.488333 2.743554 9.152460 4.262216 11.489621 2.818424 11.889569 2.177601 10.311967 3.284949 12.084074 1.107542 10.859490 2.170978 7.875464 5.352741 7.708074 6.522248 6.950849 5.604485 11.364398 12.378365 3.853212 2.722913 11.219779 12.880212 3.094001 2.499621 10.292899 4.033049 12.925371 12.478896 0.000000 10.140253 3.405936 9.072571 4.340531 11.406320 3.488442 11.636868 2.182825 10.187325 3.919001 11.629815 1.105451 10.339865 2.173714 7.814425 5.386748 7.509576 6.341613 7.073177 5.810929 11.431704 12.308560 4.328318 3.872654 10.968174 12.658193 2.499837 2.533207 10.278384 4.921732 12.479921 11.918601 1.770898 0.000000 1.992280 8.988174 3.869527 7.458068 3.881397 9.771094 3.487395 9.970470 3.284321 8.759896 2.210060 10.238461 1.103429 9.151236 4.380028 6.345447 4.165715 5.296640 5.618385 6.496233 4.897492 4.207520 9.618860 10.757250 3.841940 4.348963 9.182062 10.906976 3.974185 8.961781 2.492920 2.608426 11.176865 10.524764 0.000000 2.072213 7.730222 2.640846 6.559177 3.325280 8.889702 2.808846 9.102102 2.737323 7.717529 2.200715 9.154736 1.104811 7.916609 3.205344 5.346617 3.470908 4.620569 4.204897 5.187961 4.075425 4.091830 8.921114 9.817647 2.642433 3.830021 8.433057 10.118905 3.689338 7.892227 3.108107 2.541605 10.026877 9.475192 1.816361 0.000000 8.990153 1.992291 7.461410 3.869147 9.774191 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1.410514 0.000000 4.456305 4.435846 2.395337 3.769479 4.731030 5.810991 5.242873 6.565784 3.728901 4.336248 5.812183 6.616023 4.962510 5.324314 1.413027 2.440806 2.453091 2.818109 0.000000 5.483827 3.082625 3.706063 2.505519 6.051981 4.429196 6.610695 5.190068 4.915137 2.937858 7.063643 5.258869 6.053873 4.038944 2.451623 1.417547 2.841169 2.453090 1.410505 0.000000 3.420853 8.997648 2.571294 7.924675 1.104328 10.023870 2.203181 10.895342 2.161214 8.676468 3.506469 11.147130 3.916637 9.900265 3.836428 6.537425 4.734321 6.029060 4.596747 5.931984 0.000000 2.772719 9.997368 3.353639 8.592358 1.107008 10.810755 2.186215 11.566675 2.145760 9.561842 2.820338 11.936055 3.349148 10.758672 4.556839 7.235160 5.026860 6.404799 5.666364 6.926152 1.789482 0.000000 8.997140 3.420864 7.924308 2.571371 10.023736 1.104329 10.894978 2.203184 8.676244 2.161221 11.146552 3.506471 9.899556 3.916643 6.537126 3.836274 5.931545 4.596321 6.028946 4.734332 9.940851 10.621191 0.000000 9.996935 2.772666 8.592062 3.353658 10.810666 1.107009 11.566361 2.186216 9.561681 2.145756 11.935539 2.820313 10.758040 3.349100 7.234945 4.556747 6.925856 5.666093 6.404711 5.026876 10.621226 11.528831 1.789485 0.000000 3.344905 8.930399 2.693928 8.163491 2.177589 10.396684 1.106459 10.994909 2.835946 8.953527 2.183133 10.958938 2.806940 9.562743 4.023828 6.759455 5.048175 6.340178 4.652549 6.032033 2.500328 3.093140 10.528005 11.049795 0.000000 3.931918 10.560901 3.978326 9.619285 2.186906 11.865962 1.105477 12.524895 3.498430 10.462279 2.195243 12.595943 3.494063 11.239672 5.388284 8.204974 6.248631 7.625605 6.179293 7.572216 2.564153 2.502686 11.892608 12.529669 1.782782 0.000000 8.930394 3.344901 8.163730 2.693869 10.396989 2.177587 10.994952 1.106460 8.953819 2.835920 10.958751 2.183132 9.562475 2.806933 6.759668 4.023935 6.032368 4.652864 6.340225 5.048145 10.528431 11.050173 2.500341 3.093139 10.571863 12.065091 0.000000 10.560770 3.931920 9.619362 3.978305 11.866134 2.186911 12.524848 1.105477 10.462417 3.498432 12.595688 2.195246 11.239332 3.494063 8.205056 5.388330 7.572331 6.179389 7.625630 6.248641 11.892892 12.529907 2.564138 2.502706 12.065008 13.570790 1.782784 0.000000 2.030393 7.901714 2.115667 6.263963 2.215062 8.457072 3.520979 9.224005 1.106256 7.298834 3.905482 9.723981 3.359766 8.670108 2.649068 4.973479 2.767426 4.059944 3.910178 4.922429 2.583348 2.464521 8.206052 9.217489 3.879824 4.364882 8.701292 10.149943 0.000000 7.901092 2.030403 6.263462 2.115661 8.456874 2.215086 9.223532 3.520998 7.298531 1.106253 9.723275 3.905512 8.669250 3.359763 4.973065 2.648815 4.921894 3.909675 4.059735 2.767388 8.206019 9.217403 2.583372 2.464566 8.700725 10.149570 3.879803 4.364913 7.007586 0.000000 2.783473 10.776433 4.322067 9.429897 2.821309 11.806584 2.187938 12.259555 3.339815 10.546153 1.107646 12.463849 2.172595 11.226159 5.477570 8.097699 5.803529 7.175462 6.636597 7.865376 3.847563 2.654671 11.734061 12.637133 3.098413 2.511870 11.604180 13.254161 4.111567 10.443352 0.000000 3.446591 10.386515 4.349021 9.376672 3.505782 11.742597 2.199705 12.094219 3.937191 10.399174 1.107267 12.076510 2.170991 10.736048 5.481408 8.045485 6.035101 7.334207 6.395885 7.631280 4.366124 3.843518 11.836676 12.539377 2.507926 2.564715 11.484503 13.137952 4.956069 10.356606 1.786933 0.000000 10.776536 2.783479 9.430241 4.322054 11.806981 2.821317 12.259730 2.187940 10.546535 3.339852 12.463811 1.107646 11.226047 2.172598 8.098035 5.477778 7.865802 6.636972 7.175633 5.803620 11.734571 12.637583 3.847560 2.654652 11.604320 13.254377 3.098414 2.511876 10.443964 4.111633 13.281376 12.866899 0.000000 10.386854 3.446593 9.377288 4.348962 11.743192 3.505784 12.094580 2.199704 10.399786 3.937198 12.076658 1.107268 10.736149 2.170992 8.046032 5.481695 7.632028 6.396546 7.334425 6.035146 11.837374 12.540015 4.366127 3.843502 11.484842 13.138333 2.507925 2.564722 10.357451 4.956089 12.867071 12.418591 1.786933 0.000000 2.055100 9.287484 3.947794 7.860537 3.901516 10.261390 3.503252 10.466621 3.349483 9.102193 2.206612 10.640409 1.101871 9.478977 4.563555 6.669966 4.508236 5.675754 5.746681 6.699120 4.939117 4.129661 10.242125 11.187434 3.844673 4.362002 9.707322 11.437026 4.082706 9.237162 2.492658 2.577053 11.552197 10.903073 0.000000 2.121263 8.028208 2.683552 6.938975 3.349110 9.314006 2.820778 9.608126 2.753209 8.010432 2.190689 9.620409 1.108183 8.323878 3.364716 5.654750 3.780347 4.964140 4.310881 5.376521 4.149876 4.039069 9.431679 10.148341 2.647697 3.839638 8.986773 10.647385 3.721084 8.071605 3.097870 2.499626 10.443171 9.963628 1.802797 0.000000 9.287909 2.055103 7.861297 3.947749 10.262107 3.901509 10.467080 3.503248 9.102932 3.349501 10.640629 2.206610 9.479140 1.101872 6.670667 4.563946 6.700012 5.747461 5.676084 4.508345 10.242966 11.188188 4.939123 4.129614 9.707751 11.437508 3.844665 4.362002 9.238140 4.082720 11.552450 10.903124 2.492659 2.577048 9.838451 8.572785 0.000000 8.028614 2.121260 6.939727 2.683461 9.314702 3.349088 9.608528 2.820764 8.011168 2.753185 9.620558 2.190684 8.323974 1.108184 5.655444 3.365121 5.377483 4.311775 4.964411 3.780378 9.432501 10.149084 4.149879 4.039020 8.987136 10.647803 2.647677 3.839627 8.072616 3.721041 10.443361 9.963590 3.097869 2.499621 8.572702 7.519290 1.802802 0.000000 2.416296 6.496793 2.778812 4.570610 4.179456 6.892986 4.974994 7.373216 2.648324 5.869692 4.822191 7.909658 3.551245 6.969113 2.185342 3.441207 1.093126 2.175936 3.445143 3.933414 4.687052 4.580355 6.672199 7.816117 5.050755 6.024893 6.689964 8.282882 2.393225 5.917223 5.199252 5.664637 8.766444 8.405025 3.864429 3.569539 7.639227 6.211562 0.000000 4.905642 4.901815 4.678214 2.573910 6.532957 4.694825 7.326229 5.047912 5.015088 4.015507 7.222444 5.825537 5.853101 5.221232 3.439649 2.164831 2.181992 1.094499 3.912445 3.436482 6.836195 7.001109 4.395744 5.717324 7.201310 8.392656 4.305801 5.870013 4.624954 4.353970 7.677055 7.956913 6.719195 6.318751 6.031723 5.605432 6.115504 4.511003 2.518181 0.000000 4.901442 4.905740 2.573831 4.678187 4.695044 6.532942 5.047648 7.326250 4.015633 5.015082 5.824933 7.222533 5.220449 5.853212 2.164832 3.439647 3.436478 3.912445 1.094499 2.181990 4.396282 5.717640 6.836166 7.001085 4.305353 5.869877 7.201299 8.392670 4.354501 4.624863 6.718748 6.317925 7.677167 7.957006 6.114611 4.509942 6.031890 5.605521 4.338786 5.006849 0.000000 6.496412 2.416159 4.570601 2.778692 6.893255 4.179519 7.372998 4.974855 5.869860 2.648382 7.909039 4.821948 6.968282 3.550874 3.441243 2.185315 3.933421 3.445123 2.175969 1.093131 6.672776 7.816505 4.687209 4.580495 6.689597 8.282787 5.050510 6.024799 5.917840 2.393525 8.765970 8.404147 5.199123 5.664296 7.638198 6.210464 3.864027 3.569020 5.024991 4.338763 2.518242 0.000000 1.1555912 0.1111330 0.1103067 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 68382 LenC2= 11066 LenP2D= 34726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.237462250566 -922.345594956134 -0.108132705568 -922.572955748413 -0.227360792279 -922.575412805775 -0.002457057362 -922.579762939592 -0.004350133817 -922.579967918121 -0.000204978529 -922.579982407996 -0.000014489875 -922.579986233260 -0.000003825264 -922.579729882253 0.000256351007 -922.579733435583 -0.000003553330 -922.579733238182 0.000000197401 -922.579733527794 -0.000000289612 -922.579733530086 -0.000000002292 -922.579733530288 -0.000000000202 -922.579733530333 -0.000000000045 -922.579733530334 -0.000000000002 -922.579733530 16 9.189347056813e+02 -5.297553932193e+03 1.884453889388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71383203e-03 1.32218969e-04 2.96005796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005929259 0.025750626 -0.008497817 0.005934939 -0.025759529 -0.008543894 -0.008849293 -0.015306159 -0.000673544 0.008796259 0.015317254 -0.000670723 -0.006681920 -0.001901298 -0.013427912 0.006672662 0.001916835 -0.013420675 -0.000665489 -0.007918994 0.004156127 0.000663242 0.007911190 0.004165485 0.001716056 -0.008827648 -0.005670959 -0.001678187 0.008819701 -0.005611637 -0.005548745 0.001287495 0.007295592 0.005549399 -0.001292913 0.007288728 -0.001394197 0.005944740 0.006681291 0.001402594 -0.005948591 0.006676309 0.002129511 -0.009459378 0.000976714 -0.002092334 0.009409328 0.000984437 -0.007325060 0.009381440 -0.001406500 0.001323933 -0.002517619 -0.000026442 -0.001360908 0.002546306 -0.000045509 0.007344939 -0.009364853 -0.001365356 0.001342889 0.003704377 0.000118620 -0.000223746 0.001402369 0.001284098 -0.001343444 -0.003698202 0.000113212 0.000224678 -0.001404069 0.001281623 -0.000427504 0.002017403 -0.000380702 -0.000392788 -0.000094748 -0.000806117 0.000428505 -0.002017128 -0.000383909 0.000395055 0.000097063 -0.000805877 -0.001566530 -0.004757150 -0.001822463 0.001552156 0.004769890 -0.001819917 0.001270474 0.001202071 -0.001246987 0.001088466 -0.000276115 0.001682657 -0.001270332 -0.001200554 -0.001248380 -0.001086040 0.000274956 0.001684976 -0.001209587 -0.003625288 0.006251207 -0.001488414 -0.001805839 0.005640084 0.001212728 0.003614171 0.006255025 0.001491175 0.001801514 0.005639308 -0.000811380 -0.000334104 0.000048653 0.002398802 0.003130608 -0.000197661 -0.002396212 -0.003133163 -0.000201045 0.000802910 0.000344002 0.000049883 0.025759529 0.005756850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.593875968550 -922.593929281260 -0.000053312710 -922.593928885701 0.000000395559 -922.593929549589 -0.000000663887 -922.593929581740 -0.000000032152 -922.593929587104 -0.000000005364 -922.593929587383 -0.000000000279 -922.593929587337 0.000000000045 -922.593929587362 -0.000000000025 -922.593929587 9 9.180591849656e+02 -5.240859543677e+03 1.856631712345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779635 -18.779627 -18.764438 -18.764430 -9.996169 -9.996163 -9.950711 -9.950686 -9.937893 -9.937887 -9.898308 -9.898304 -9.897202 -9.897176 -9.896650 -9.896636 -9.896322 -9.896318 -9.895499 -9.895495 -0.972452 -0.972068 -0.918037 -0.917477 -0.766466 -0.725962 -0.723614 -0.700975 -0.691053 -0.671310 -0.649931 -0.591801 -0.579619 -0.579535 -0.572006 -0.548470 -0.535148 -0.505760 -0.491230 -0.474056 -0.464370 -0.447861 -0.445742 -0.422167 -0.411339 -0.410430 -0.399629 -0.395457 -0.384551 -0.381036 -0.379625 -0.372912 -0.369700 -0.361543 -0.355248 -0.339997 -0.331988 -0.329911 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0.79146 0.84083 0.07398 0.10924 0.11555 1.17460 0.81395 0.76296 0.54786 0.83521 0.79139 0.84090 0.07396 0.10919 0.11561 1.17428 0.81428 0.72522 0.61073 0.87749 0.88659 0.90117 0.11560 0.11654 0.16295 1.17428 0.81428 0.72522 0.61072 0.87749 0.88657 0.90119 0.11560 0.11649 0.16300 1.17443 0.81417 0.74604 0.61462 0.89316 0.93182 0.75378 0.11125 0.18096 0.09034 1.17443 0.81417 0.74604 0.61462 0.89320 0.93188 0.75368 0.11127 0.18098 0.09030 1.17444 0.81404 0.77286 0.30973 0.76580 0.94416 0.82637 -0.08177 -0.08280 0.20531 1.17444 0.81404 0.77285 0.30976 0.76580 0.94416 0.82637 -0.08177 -0.08278 0.20534 1.17433 0.81413 0.74928 0.53080 0.93319 0.91672 0.78329 0.03754 0.10642 0.26604 1.17434 0.81407 0.74685 0.56763 0.91110 0.93354 0.78168 0.05563 0.16060 0.25305 1.17434 0.81407 0.74685 0.56763 0.91110 0.93353 0.78169 0.05563 0.16060 0.25305 1.17433 0.81413 0.74929 0.53082 0.93319 0.91673 0.78328 0.03755 0.10642 0.26601 0.51083 0.26699 0.51107 0.28383 0.51083 0.26700 0.51106 0.28383 0.51155 0.26332 0.51552 0.26613 0.51155 0.26332 0.51552 0.26614 0.51818 0.23934 0.51818 0.23933 0.51230 0.28028 0.51176 0.28561 0.51230 0.28028 0.51176 0.28562 0.51732 0.26546 0.51274 0.27395 0.51732 0.26546 0.51273 0.27395 0.51133 0.19608 0.51246 0.24144 0.51246 0.24144 0.51132 0.19608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243264 -0.243278 -0.292267 -0.292277 -0.429054 -0.429028 -0.408469 -0.408470 -0.065626 -0.065628 -0.384854 -0.384851 -0.310564 -0.310568 0.351856 0.351797 -0.311745 -0.398503 -0.398508 -0.311748 0.222180 0.205104 0.222173 0.205104 0.225131 0.218350 0.225131 0.218347 0.242479 0.242493 0.207422 0.202623 0.207421 0.202620 0.217225 0.213315 0.217221 0.213313 0.292590 0.246103 0.246103 0.292602 0.00000 -3.08500557e-04 4.47012420e-05 1.46016001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.0001 0.3711 0.3711 -92.0648 -121.3118 -113.9708 5.3510 0.0057 -0.0028 17.0510 -12.1960 -4.8550 5.3510 0.0057 -0.0028 0.0486 -0.2559 49.2993 0.0379 -0.0682 27.6903 0.0319 -0.0800 14.9441 -2.6434 -10537.2355 -735.2285 -702.4050 24.6143 -1.1976 -86.0492 0.0289 -1.2830 0.0282 -2125.5299 -1891.7848 -237.9962 0.0076 -0.4656 -62.8145 0 -922.5939296 4.257E-9 7.279E-5 12.6770174,-9.0674219,-3.6095954,3.9783677,0.0042303,-0.0020884 C01 [X(C16H22O4)] -0.0003085 0.0000447 0.146016 @ -0.000042476 0.000127912 0.000143666 0.000040450 -0.000123260 0.000139075 -0.000151207 0.000208712 -0.000044495 0.000145774 -0.000206106 -0.000055735 -0.000055142 0.000041822 -0.000001060 0.000055563 -0.000041442 -0.000001364 0.000020244 0.000026270 0.000014704 -0.000020521 -0.000025915 0.000013941 0.000242888 -0.000375860 -0.000076606 -0.000240084 0.000369318 -0.000065569 0.000008150 -0.000026917 0.000012907 -0.000008101 0.000026552 0.000013259 0.000013807 0.000039824 -0.000064183 -0.000013339 -0.000039759 -0.000063981 -0.000012355 -0.000056757 -0.000013278 0.000017712 0.000052085 -0.000006549 0.000008576 0.000013626 0.000035786 -0.000035719 0.000012165 -0.000010114 0.000032676 -0.000011315 -0.000012778 -0.000005477 -0.000010393 0.000032701 0.000013146 -0.000023672 0.000011623 0.000009024 -0.000023584 -0.000008813 -0.000013468 0.000023447 0.000011718 -0.000008793 0.000023752 -0.000008927 0.000003396 -0.000011175 -0.000009148 -0.000009713 -0.000006389 -0.000009421 -0.000003247 0.000011117 -0.000009018 0.000009666 0.000006294 -0.000009629 -0.000033682 0.000041363 -0.000001153 0.000035063 -0.000040659 -0.000002524 -0.000001156 0.000007942 0.000004062 -0.000010059 -0.000015682 -0.000005611 0.000001214 -0.000007805 0.000004048 0.000010004 0.000015675 -0.000005702 0.000000658 -0.000010396 0.000014619 -0.000000387 -0.000014975 0.000021482 -0.000000825 0.000010538 0.000014563 0.000000356 0.000014822 0.000021495 -0.000026222 -0.000008599 -0.000013872 0.000012244 -0.000001653 0.000001137 -0.000011903 0.000001448 0.000001055 0.000023259 0.000007627 -0.000012309 256.16879999999986 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000297361 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25110.inp" -scrdir="/scratch/" chk=000297361-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 000297361 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000070 0.015371 0.004625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.5747228761 244 568 244 75 75 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.340419 0.000000 2.433657 6.756634 0.000000 6.756374 2.433661 5.652540 0.000000 2.486864 9.127326 2.403943 7.895685 0.000000 9.126965 2.486856 7.895496 2.403963 10.120050 0.000000 2.932364 9.596650 2.986614 8.585588 1.546806 10.866395 0.000000 9.596577 2.932365 8.585739 2.986589 10.866639 1.546810 11.481369 0.000000 1.455889 7.949087 1.475091 6.520519 1.535059 8.800117 2.542633 9.479421 0.000000 7.948751 1.455917 6.520383 1.475085 8.800184 1.535057 9.479205 2.542632 7.538668 0.000000 2.498627 9.938154 3.588368 8.761501 2.535482 11.132568 1.547336 11.569781 2.934613 9.815855 0.000000 9.938325 2.498630 8.761935 3.588330 11.133031 2.535483 11.570001 1.547335 9.816316 2.934629 11.672613 0.000000 1.486916 8.810052 2.981779 7.495523 2.927742 9.893629 2.527397 10.232841 2.457831 8.644612 1.538247 10.378483 0.000000 8.810327 1.486913 7.496108 2.981729 9.894210 2.927731 10.233149 2.527394 8.645207 2.457835 10.378550 1.538249 9.147545 0.000000 3.101689 5.472174 1.417225 4.236797 3.725307 6.501240 4.371694 7.177350 2.481132 5.153009 4.764654 7.410042 3.809480 6.206991 0.000000 5.471884 3.101921 4.236778 1.417239 6.501376 3.725243 7.177197 4.371788 5.153095 2.481093 7.409635 4.764894 6.206437 3.809819 2.822491 0.000000 3.082515 5.484188 2.505549 3.706104 4.429184 6.051788 5.190054 6.610912 2.937840 4.915016 5.258809 7.064189 4.038870 6.054606 1.417543 2.451618 0.000000 4.435685 4.456641 3.769499 2.395382 5.811050 4.730841 6.565732 5.243070 4.336287 3.728780 6.615846 5.812675 5.324068 4.963178 2.440812 1.413015 1.410514 0.000000 4.456304 4.435846 2.395336 3.769479 4.731030 5.810992 5.242873 6.565785 3.728901 4.336248 5.812182 6.616023 4.962509 5.324314 1.413027 2.440806 2.453091 2.818110 0.000000 5.483827 3.082625 3.706063 2.505518 6.051981 4.429195 6.610695 5.190068 4.915137 2.937858 7.063644 5.258868 6.053873 4.038943 2.451623 1.417547 2.841168 2.453090 1.410506 0.000000 3.420853 8.997647 2.571294 7.924675 1.104328 10.023869 2.203182 10.895342 2.161213 8.676468 3.506470 11.147130 3.916637 9.900264 3.836428 6.537424 4.734320 6.029060 4.596747 5.931984 0.000000 2.772719 9.997368 3.353640 8.592358 1.107008 10.810755 2.186215 11.566675 2.145759 9.561842 2.820337 11.936055 3.349147 10.758671 4.556839 7.235160 5.026860 6.404799 5.666364 6.926152 1.789482 0.000000 8.997140 3.420864 7.924308 2.571371 10.023737 1.104329 10.894979 2.203184 8.676244 2.161221 11.146553 3.506471 9.899557 3.916643 6.537126 3.836275 5.931545 4.596321 6.028947 4.734332 9.940851 10.621192 0.000000 9.996935 2.772667 8.592062 3.353659 10.810666 1.107009 11.566362 2.186216 9.561681 2.145756 11.935539 2.820314 10.758040 3.349100 7.234945 4.556748 6.925857 5.666093 6.404712 5.026876 10.621226 11.528831 1.789485 0.000000 3.344905 8.930399 2.693928 8.163491 2.177588 10.396684 1.106460 10.994909 2.835946 8.953527 2.183133 10.958938 2.806940 9.562742 4.023828 6.759454 5.048174 6.340178 4.652548 6.032034 2.500328 3.093140 10.528005 11.049795 0.000000 3.931918 10.560901 3.978326 9.619285 2.186906 11.865961 1.105477 12.524895 3.498429 10.462279 2.195242 12.595943 3.494062 11.239671 5.388284 8.204973 6.248631 7.625605 6.179293 7.572216 2.564154 2.502686 11.892608 12.529669 1.782782 0.000000 8.930394 3.344902 8.163730 2.693870 10.396989 2.177587 10.994953 1.106460 8.953820 2.835919 10.958752 2.183132 9.562476 2.806934 6.759668 4.023935 6.032368 4.652864 6.340226 5.048145 10.528431 11.050173 2.500341 3.093140 10.571863 12.065091 0.000000 10.560770 3.931920 9.619362 3.978305 11.866134 2.186911 12.524848 1.105477 10.462417 3.498431 12.595689 2.195246 11.239332 3.494063 8.205056 5.388330 7.572331 6.179389 7.625630 6.248641 11.892891 12.529907 2.564138 2.502706 12.065008 13.570790 1.782784 0.000000 2.030393 7.901714 2.115668 6.263963 2.215062 8.457072 3.520980 9.224005 1.106256 7.298835 3.905483 9.723981 3.359766 8.670107 2.649069 4.973479 2.767426 4.059944 3.910178 4.922429 2.583348 2.464521 8.206052 9.217489 3.879824 4.364883 8.701292 10.149943 0.000000 7.901091 2.030404 6.263461 2.115660 8.456874 2.215086 9.223532 3.520998 7.298531 1.106254 9.723275 3.905513 8.669250 3.359763 4.973064 2.648815 4.921894 3.909675 4.059736 2.767388 8.206018 9.217403 2.583371 2.464567 8.700725 10.149570 3.879803 4.364913 7.007586 0.000000 2.783473 10.776433 4.322067 9.429896 2.821309 11.806584 2.187938 12.259556 3.339815 10.546153 1.107646 12.463849 2.172595 11.226159 5.477570 8.097699 5.803528 7.175462 6.636597 7.865376 3.847563 2.654671 11.734062 12.637134 3.098413 2.511870 11.604180 13.254161 4.111567 10.443352 0.000000 3.446591 10.386516 4.349021 9.376672 3.505782 11.742597 2.199705 12.094220 3.937191 10.399174 1.107267 12.076511 2.170991 10.736048 5.481408 8.045486 6.035101 7.334207 6.395885 7.631281 4.366125 3.843517 11.836677 12.539377 2.507927 2.564715 11.484503 13.137952 4.956070 10.356607 1.786933 0.000000 10.776536 2.783479 9.430240 4.322054 11.806981 2.821316 12.259730 2.187940 10.546535 3.339852 12.463811 1.107646 11.226047 2.172598 8.098034 5.477778 7.865802 6.636971 7.175633 5.803619 11.734570 12.637583 3.847560 2.654652 11.604319 13.254376 3.098415 2.511875 10.443963 4.111633 13.281376 12.866899 0.000000 10.386854 3.446592 9.377288 4.348962 11.743191 3.505783 12.094580 2.199704 10.399786 3.937197 12.076658 1.107267 10.736149 2.170992 8.046031 5.481694 7.632027 6.396545 7.334425 6.035145 11.837373 12.540014 4.366127 3.843502 11.484841 13.138332 2.507925 2.564721 10.357451 4.956089 12.867071 12.418591 1.786933 0.000000 2.055100 9.287484 3.947794 7.860537 3.901516 10.261389 3.503252 10.466621 3.349484 9.102193 2.206613 10.640409 1.101871 9.478976 4.563555 6.669965 4.508235 5.675754 5.746681 6.699120 4.939117 4.129661 10.242126 11.187435 3.844673 4.362002 9.707322 11.437026 4.082707 9.237161 2.492659 2.577053 11.552197 10.903073 0.000000 2.121263 8.028208 2.683551 6.938975 3.349109 9.314006 2.820778 9.608126 2.753210 8.010432 2.190689 9.620409 1.108184 8.323877 3.364715 5.654749 3.780347 4.964140 4.310881 5.376522 4.149876 4.039068 9.431680 10.148342 2.647697 3.839638 8.986774 10.647385 3.721084 8.071605 3.097870 2.499627 10.443171 9.963628 1.802797 0.000000 9.287909 2.055103 7.861297 3.947750 10.262108 3.901509 10.467080 3.503248 9.102933 3.349501 10.640629 2.206610 9.479141 1.101872 6.670667 4.563946 6.700013 5.747461 5.676084 4.508345 10.242967 11.188188 4.939124 4.129614 9.707751 11.437508 3.844666 4.362002 9.238140 4.082721 11.552450 10.903125 2.492658 2.577048 9.838451 8.572786 0.000000 8.028614 2.121260 6.939726 2.683461 9.314702 3.349088 9.608528 2.820764 8.011169 2.753184 9.620559 2.190684 8.323974 1.108184 5.655444 3.365121 5.377483 4.311775 4.964411 3.780377 9.432500 10.149084 4.149879 4.039020 8.987136 10.647803 2.647677 3.839627 8.072616 3.721041 10.443361 9.963591 3.097868 2.499621 8.572702 7.519291 1.802802 0.000000 2.416296 6.496793 2.778813 4.570610 4.179456 6.892987 4.974994 7.373217 2.648324 5.869693 4.822191 7.909659 3.551245 6.969113 2.185342 3.441208 1.093126 2.175936 3.445143 3.933414 4.687051 4.580354 6.672200 7.816118 5.050755 6.024892 6.689965 8.282882 2.393224 5.917223 5.199252 5.664637 8.766444 8.405025 3.864429 3.569539 7.639228 6.211563 0.000000 4.905642 4.901814 4.678215 2.573910 6.532957 4.694824 7.326229 5.047912 5.015089 4.015507 7.222445 5.825537 5.853101 5.221231 3.439648 2.164831 2.181993 1.094499 3.912446 3.436482 6.836194 7.001109 4.395745 5.717324 7.201310 8.392656 4.305800 5.870012 4.624955 4.353969 7.677055 7.956913 6.719194 6.318750 6.031723 5.605432 6.115504 4.511002 2.518182 0.000000 4.901441 4.905740 2.573830 4.678187 4.695043 6.532942 5.047648 7.326251 4.015633 5.015082 5.824933 7.222533 5.220449 5.853211 2.164832 3.439647 3.436477 3.912445 1.094498 2.181991 4.396281 5.717640 6.836166 7.001085 4.305352 5.869877 7.201300 8.392670 4.354501 4.624863 6.718748 6.317925 7.677167 7.957006 6.114611 4.509942 6.031890 5.605521 4.338787 5.006849 0.000000 6.496412 2.416159 4.570600 2.778692 6.893255 4.179519 7.372998 4.974855 5.869860 2.648381 7.909040 4.821947 6.968282 3.550873 3.441243 2.185314 3.933420 3.445123 2.175970 1.093131 6.672775 7.816505 4.687209 4.580495 6.689597 8.282787 5.050510 6.024799 5.917840 2.393525 8.765970 8.404147 5.199122 5.664295 7.638198 6.210464 3.864027 3.569020 5.024991 4.338763 2.518243 0.000000 C16H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:7,8,11,12,5,6,17,19,18,20,13,14,15,16,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3/rA:42OOOOCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s1s11;s2s12;s3;s4;s15;s16s17;s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1555914 0.1111330 0.1103067 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= 68382 LenC2= 11066 LenP2D= 34726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.267160076845 -922.367194954957 -0.100034878112 -922.584605914204 -0.217410959247 -922.587892708881 -0.003286794677 -922.593655046894 -0.005762338013 -922.594002051766 -0.000347004872 -922.594026776680 -0.000024724914 -922.594031842241 -0.000005065561 -922.593902484386 0.000129357856 -922.593905056122 -0.000002571736 -922.593904922213 0.000000133909 -922.593905129977 -0.000000207764 -922.593905132473 -0.000000002495 -922.593905132767 -0.000000000294 -922.593905132800 -0.000000000033 -922.593905132815 -0.000000000015 -922.593905133 16 9.180593109550e+02 -5.240859744237e+03 1.856631805273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.25D+02 1.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.02D+02 2.54D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.84D-01 7.43D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.66D-04 1.29D-03. 68 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.45D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.36D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.15D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.833 1.741 159.701 -0.008 -0.016 137.201 372.241 0.949 322.497 -0.019 -0.095 214.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4085.100S 2018-04-18T17:08:46.000+02:00 -18.77964 -18.77963 -18.76444 -18.76443 -9.99617 -9.99616 -9.95071 -9.95069 -9.93789 -9.93788 -9.89831 -9.89830 -9.89720 -9.89717 -9.89665 -9.89663 -9.89632 -9.89632 -9.89550 -9.89549 -0.97245 -0.97207 -0.91804 -0.91748 -0.76646 -0.72596 -0.72361 -0.70098 -0.69105 -0.67131 -0.64993 -0.59180 -0.57962 -0.57954 -0.57201 -0.54847 -0.53515 -0.50576 -0.49123 -0.47405 -0.46437 -0.44786 -0.44574 -0.42217 -0.41134 -0.41043 -0.39963 -0.39546 -0.38455 -0.38104 -0.37962 -0.37291 -0.36970 -0.36154 -0.35525 -0.34000 -0.33199 -0.32991 -0.32819 -0.32611 -0.31553 -0.31111 -0.30362 -0.29298 -0.29075 -0.28713 -0.28347 -0.28276 -0.25339 -0.24862 -0.23965 -0.22087 -0.21329 -0.21218 -0.17313 -0.03148 -0.01196 0.06077 0.06155 0.06547 0.07067 0.10247 0.10351 0.11089 0.11145 0.11230 0.11538 0.11669 0.11820 0.12152 0.12405 0.13610 0.13986 0.14400 0.14661 0.15290 0.15537 0.16261 0.16839 0.17040 0.17191 0.17651 0.18549 0.19217 0.19689 0.19712 0.20044 0.20414 0.20419 0.20668 0.20744 0.20850 0.22032 0.22206 0.23204 0.23237 0.23636 0.26427 0.26498 0.26935 0.28245 0.28686 0.29189 0.29483 0.30514 0.30695 0.31699 0.31707 0.32149 0.32246 0.33226 0.33964 0.35441 0.35953 0.36204 0.36255 0.37643 0.37696 0.38509 0.38945 0.39471 0.39723 0.40754 0.41410 0.42136 0.42179 0.42768 0.43095 0.43674 0.43916 0.44871 0.44925 0.45955 0.47604 0.47611 0.48802 0.48904 0.51506 0.52126 0.55497 0.55756 0.56831 0.57723 0.60668 0.62112 0.63077 0.63720 0.65389 0.67351 0.70715 0.73508 0.75250 0.76846 0.83364 0.84324 0.86104 0.86405 0.87935 0.88525 0.91017 0.91548 0.91861 0.92603 0.93734 0.94437 0.95878 0.97306 0.98163 0.99687 1.00276 1.00572 1.01895 1.02215 1.03563 1.04308 1.05494 1.07771 1.10222 1.10759 1.11236 1.11643 1.12684 1.16129 1.16439 1.16961 1.17008 1.19643 1.19660 1.21600 1.21950 1.25516 1.26798 1.29256 1.32339 1.34784 1.36470 1.38603 1.43365 1.44005 1.51267 1.68889 1.71767 1.88381 1.90254 22.29631 22.44459 22.44600 22.53270 22.54175 22.54563 22.58777 22.59056 22.59092 22.63270 22.65360 22.65385 22.66507 22.66575 22.71604 22.78586 41.52456 41.53540 41.60616 41.61672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243265 -0.243278 -0.292239 -0.292249 -0.429059 -0.429038 -0.408463 -0.408462 -0.065604 -0.065603 -0.384857 -0.384855 -0.310530 -0.310537 0.351662 0.351601 -0.311563 -0.398512 -0.398517 -0.311567 0.222178 0.205093 0.222172 0.205094 0.225122 0.218350 0.225121 0.218347 0.242483 0.242498 0.207417 0.202619 0.207416 0.202617 0.217221 0.213307 0.217217 0.213306 0.292576 0.246096 0.246098 0.292588 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 O O O O C C C C C C C C C C C C C C C C -0.243265 -0.243278 -0.292239 -0.292249 -0.001787 -0.001772 0.035009 0.035006 0.176879 0.176895 0.025178 0.025178 0.119998 0.119986 0.351662 0.351601 -0.018988 -0.152416 -0.152419 -0.018978 0.00000 2.72777182e-04 8.36396845e-05 1.45944858e-01 2.62833441e+02 1.74104722e+00 1.59701068e+02 -8.38944897e-03 -1.55328900e-02 1.37201377e+02 -5.4120 -4.1719 -0.0009 -0.0005 -0.0003 17.0291 17.9259 36.8726 49.1732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0501 36.8479 49.0847 55.9946 71.3179 91.6452 102.3212 147.2654 178.1596 181.0970 210.9560 239.8705 270.1832 310.6877 335.9776 358.4813 366.8428 375.6315 417.6847 430.0854 434.1867 448.8202 491.2763 509.6477 523.2160 538.2004 586.9729 624.4463 634.5656 673.4756 709.5213 745.5233 772.6843 773.3064 787.1295 815.7214 819.8291 827.4175 839.8206 848.7435 848.9412 877.7003 877.8813 885.4878 894.8138 933.1353 935.9770 940.2134 953.9976 1001.0568 1007.5059 1009.3198 1018.2786 1018.4118 1051.7189 1052.2944 1105.0394 1106.3700 1113.8685 1117.3178 1118.3688 1169.0376 1169.0979 1173.4232 1177.1590 1184.3555 1192.4746 1219.7535 1252.9899 1253.0632 1270.7552 1271.1010 1303.1225 1310.7163 1314.4311 1332.8631 1335.0156 1343.3745 1344.5032 1348.5503 1349.5287 1355.2320 1355.7700 1366.2077 1366.3801 1374.1322 1420.7072 1445.4226 1445.4632 1455.7016 1455.7348 1460.2155 1460.2331 1472.9927 1473.5038 1489.1255 1584.3739 1621.7839 2984.5460 2984.5970 2989.2475 2989.3608 2998.0083 2998.0263 3001.5971 3001.6489 3025.9281 3026.1471 3044.5744 3044.6628 3059.1114 3059.1697 3073.1758 3073.2144 3088.5961 3088.6479 3153.0135 3154.2070 3174.7399 3177.8178 4.4839 3.6128 4.4181 4.2791 3.7421 3.8714 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