Gaussian 09 GINC-KIMIK2062 CBGUSER 000073426 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4011.inp" -scrdir="/scratch/" chk=000073426.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073426 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 19 20 20 22 22 22 15 38 18 22 21 5 11 17 7 8 23 7 9 13 14 24 25 9 10 15 12 16 12 26 27 28 29 19 30 20 31 18 18 32 33 34 35 21 36 21 37 39 40 41 1.3592 0.9702 1.3653 1.4248 1.2264 1.4676 1.483 1.4623 1.5451 1.4976 1.0996 1.5732 1.5169 1.5133 1.5104 1.0969 1.1011 1.395 1.3841 1.3846 1.5024 1.3942 1.5496 1.0991 1.0972 1.096 1.0975 1.3378 1.0881 1.3377 1.0884 1.4021 1.408 1.0873 1.0959 1.0952 1.0957 1.4791 1.0838 1.479 1.0838 1.0934 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 5 5 11 4 4 4 7 7 8 7 7 7 9 9 13 5 5 5 6 6 24 5 5 9 6 6 8 8 8 12 4 4 4 12 12 26 10 10 10 11 11 28 6 6 19 6 6 20 1 1 9 10 10 18 4 4 4 33 33 34 2 2 15 13 13 21 14 14 21 3 3 19 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 38 22 11 17 17 7 8 23 8 23 23 9 13 14 13 14 14 6 24 25 24 25 25 9 10 10 8 15 15 12 16 16 12 26 27 26 27 27 11 28 29 28 29 29 19 30 30 20 31 31 9 18 18 18 32 32 33 34 35 34 35 35 15 16 16 21 36 36 21 37 37 19 20 20 39 40 41 40 41 41 109.6209 116.923 108.688 111.1004 110.446 117.6006 110.6477 110.8059 98.92 109.648 108.3652 99.6167 110.9693 109.5929 110.9573 112.6051 112.4088 106.2154 111.6423 109.3442 112.6113 110.327 106.7109 112.5342 124.1909 123.2712 110.132 130.4377 119.4207 118.3696 117.3275 124.0495 112.8548 109.9437 110.1719 109.0182 107.8551 106.7933 113.5394 109.8761 107.6875 109.1401 108.524 107.9096 124.1939 118.0888 117.7171 124.3141 117.802 117.883 121.2527 120.3116 118.4356 120.2014 119.9962 119.7943 112.2666 110.8408 110.424 108.3999 108.2747 106.4205 120.0174 118.7539 121.217 120.6094 121.3492 118.0414 120.5753 121.3643 118.0602 121.0433 121.0603 117.8964 108.2878 110.6738 110.5115 108.6256 108.6242 110.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 38 22 22 18 18 18 11 11 11 17 17 17 5 5 5 17 17 17 5 5 5 11 11 11 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 9 9 9 13 13 13 14 14 14 7 7 13 13 14 14 7 7 9 9 14 14 7 7 9 9 13 13 5 5 10 10 5 5 9 9 6 6 8 8 8 8 8 16 16 16 8 8 12 12 4 4 4 26 26 26 27 27 27 6 6 30 30 6 6 31 31 1 1 9 9 10 10 32 32 13 13 36 36 14 14 37 37 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 15 15 18 18 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 9 18 15 16 39 40 41 7 8 23 7 8 23 12 26 27 12 26 27 33 34 35 33 34 35 6 24 25 6 24 25 6 24 25 9 10 9 10 9 10 5 24 25 5 24 25 5 24 25 8 15 8 15 8 15 19 30 19 30 19 30 20 31 20 31 20 31 6 15 6 15 12 16 12 16 1 18 1 18 11 28 29 11 28 29 18 32 18 32 10 28 29 10 28 29 10 28 29 21 36 21 36 21 37 21 37 2 16 2 16 2 15 2 15 3 20 3 20 3 19 3 19 -16.506 163.6194 -89.9973 91.2286 179.7291 60.7672 -61.4055 -168.5324 -55.9519 64.2717 69.7461 -177.6734 -57.4498 62.7213 -59.2254 -176.6603 -175.1586 62.8946 -54.5402 59.4484 -61.9395 -179.6185 -61.2416 177.3706 59.6915 153.5732 -83.3225 34.5274 34.572 157.6763 -84.4739 -78.6743 44.43 162.2799 -148.6239 30.6971 -24.5464 154.7746 89.7041 -90.9748 -32.4093 -154.9023 85.9896 84.555 -37.938 -157.0461 -150.7118 86.7952 -32.3129 17.2432 -161.6022 -99.7302 81.4244 133.2811 -45.5643 123.6062 -56.5336 -126.6164 53.2437 0.4801 -179.6597 -124.3196 56.017 125.7863 -53.8771 -0.4253 179.9113 4.6248 -176.3841 -174.7035 4.2876 -8.1781 177.367 171.0719 -3.3831 -3.162 176.7149 178.0826 -2.0406 11.9299 134.463 -108.246 -174.0171 -51.484 65.807 0.3806 179.3455 -173.7295 5.2354 -39.5962 -162.5349 80.1048 82.8703 -40.0683 -157.4286 -161.529 75.5323 -41.828 -0.1819 179.8715 179.9574 0.0109 0.0764 -179.7927 179.7395 -0.1296 0.3165 179.0598 -179.5616 -0.8183 -179.5663 1.6749 1.4667 -177.2921 179.8281 -0.2114 -0.2236 179.7369 -179.7754 0.2641 0.098 -179.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13005 LenP2D= 42008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.85D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00580 0.00703 0.00754 0.00868 0.00937 0.01113 0.01292 0.01384 0.01411 0.01458 0.01479 0.01636 0.01700 0.01818 0.01825 0.02074 0.02135 0.02154 0.02179 0.02287 0.02534 0.02584 0.03248 0.03468 0.03729 0.04104 0.04428 0.04946 0.05020 0.05408 0.05453 0.05837 0.05961 0.06867 0.06995 0.07108 0.07528 0.08160 0.08827 0.09306 0.09378 0.10139 0.10744 0.10799 0.10974 0.11643 0.13206 0.15406 0.15663 0.15797 0.15956 0.15974 0.15999 0.16000 0.16000 0.16001 0.16005 0.16046 0.16150 0.16789 0.17671 0.19178 0.20533 0.22009 0.22707 0.23289 0.23610 0.23762 0.24391 0.24940 0.24984 0.25040 0.26686 0.26940 0.28638 0.29555 0.30548 0.30742 0.30909 0.31480 0.32830 0.33574 0.33652 0.33777 0.33799 0.33977 0.34008 0.34044 0.34127 0.34148 0.34188 0.34209 0.34261 0.34264 0.34489 0.34811 0.34984 0.35046 0.35145 0.35200 0.35549 0.35590 0.36652 0.38411 0.40747 0.43312 0.44517 0.45369 0.47637 0.49298 0.52454 0.53353 0.53526 0.53987 0.59618 0.87891 RFO step: Lambda=-1.27912758D-07. 1 2 0.00075747 0.00000081 0.00000070 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.65897 1.87812 2.65565 2.79478 2.40788 2.80000 2.82875 2.79497 2.93699 2.85570 2.13074 3.02120 2.93066 2.86962 2.85922 2.08431 2.09078 2.65716 2.64634 2.66459 2.87698 2.67621 2.92825 2.11990 2.08827 2.09306 2.09341 2.58061 2.07514 2.58388 2.07689 2.70831 2.67679 2.07011 2.11662 2.08569 2.08614 2.80169 2.07116 2.81308 2.07196 2.07974 2.08160 2.09276 1.92545 2.05700 1.88966 1.96030 1.94703 2.04730 1.91486 1.90791 1.77685 1.89477 1.91657 1.75180 1.92585 1.92742 1.91826 1.96710 1.96264 1.82712 1.99924 1.89115 1.93605 1.90034 1.90656 1.94610 2.19166 2.14136 1.92284 2.25617 2.10267 2.05725 2.04053 2.18036 1.96912 1.92224 1.88357 1.90692 1.90784 1.87147 1.95755 1.94616 1.89153 1.90158 1.90061 1.86354 2.16134 2.02238 2.09943 2.16013 2.01995 2.10284 2.15626 2.06907 2.05709 2.12284 2.12057 2.03950 1.97372 1.91771 1.91165 1.88673 1.88871 1.88294 2.15271 2.02833 2.09699 2.12703 2.12553 2.03062 2.12673 2.12686 2.02953 2.13414 2.12148 2.02756 1.82830 1.93963 1.92441 1.93235 1.91715 1.92025 0.11001 -2.98869 -0.89301 2.35766 -3.09989 1.09586 -1.03821 -2.96752 -0.95274 1.14985 1.15800 -3.11041 -1.00783 1.15876 -0.97707 -3.01475 -2.95879 1.18857 -0.84911 1.04982 -1.05994 -3.12537 -1.07547 3.09796 1.03252 2.66395 -1.49496 0.63820 0.57452 2.69879 -1.45124 -1.44680 0.67747 2.81063 -2.57868 0.46784 -0.39815 2.64838 1.60717 -1.62949 -0.54153 -2.70676 1.47786 1.48159 -0.68365 -2.78221 -2.62091 1.49704 -0.60153 0.30990 -2.77197 -1.71889 1.48243 2.36016 -0.72171 2.12755 -1.02251 -2.23955 0.89357 -0.03290 3.10022 -2.11955 0.99721 2.22014 -0.94629 0.04003 -3.12640 0.04944 3.13739 -3.00028 0.08767 -0.09564 -3.13478 2.94081 -0.09832 -0.02911 3.06987 -3.10564 -0.00667 0.22648 2.36463 -1.87230 -3.02658 -0.88843 1.15783 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-0.00038 -0.00037 -0.00033 -0.00039 -0.00037 0.00006 0.00003 0.00032 0.00029 0.00018 0.00015 -0.00040 -0.00043 -0.00058 -0.00061 -0.00033 -0.00036 0.00069 0.00013 0.00051 -0.00005 0.00054 -0.00002 -0.00015 -0.00012 0.00017 0.00020 0.00009 0.00016 -0.00027 -0.00020 0.00048 0.00002 0.00044 -0.00001 0.00016 0.00037 0.00031 0.00010 0.00031 0.00025 0.00003 0.00019 0.00009 0.00025 -0.00026 -0.00037 -0.00041 -0.00030 -0.00040 -0.00045 -0.00031 -0.00042 -0.00046 -0.00017 -0.00005 -0.00014 -0.00002 -0.00024 -0.00041 0.00035 0.00018 -0.00049 -0.00059 -0.00005 -0.00016 0.00008 0.00015 -0.00007 0.00000 0.00060 0.00049 0.00048 0.00038 -0.00039 -0.00029 -0.00024 -0.00014 2.65908 1.87810 2.65592 2.79490 2.40808 2.80008 2.82879 2.79492 2.93686 2.85570 2.13067 3.02136 2.93070 2.86972 2.85905 2.08431 2.09073 2.65729 2.64622 2.66439 2.87692 2.67628 2.92816 2.11983 2.08824 2.09303 2.09341 2.58060 2.07508 2.58387 2.07686 2.70834 2.67665 2.07008 2.11655 2.08567 2.08610 2.80154 2.07111 2.81290 2.07190 2.07976 2.08152 2.09267 1.92537 2.05691 1.88967 1.96033 1.94717 2.04729 1.91480 1.90785 1.77691 1.89478 1.91664 1.75182 1.92569 1.92740 1.91802 1.96738 1.96274 1.82712 1.99930 1.89117 1.93601 1.90020 1.90664 1.94615 2.19166 2.14129 1.92275 2.25624 2.10269 2.05731 2.04058 2.18024 1.96897 1.92227 1.88365 1.90696 1.90792 1.87140 1.95752 1.94615 1.89146 1.90176 1.90055 1.86353 2.16127 2.02233 2.09955 2.16008 2.02002 2.10280 2.15623 2.06909 2.05709 2.12277 2.12055 2.03959 1.97379 1.91770 1.91164 1.88667 1.88872 1.88292 2.15289 2.02810 2.09703 2.12690 2.12565 2.03064 2.12664 2.12693 2.02956 2.13403 2.12136 2.02779 1.82821 1.93960 1.92441 1.93238 1.91712 1.92036 0.10692 -2.99132 -0.89158 2.35917 -3.09891 1.09688 -1.03731 -2.96753 -0.95273 1.14988 1.15777 -3.11061 -1.00800 1.15896 -0.97684 -3.01450 -2.95844 1.18895 -0.84871 1.04982 -1.05990 -3.12532 -1.07561 3.09785 1.03244 2.66382 -1.49510 0.63822 0.57443 2.69870 -1.45118 -1.44701 0.67726 2.81057 -2.57855 0.46764 -0.39802 2.64817 1.60737 -1.62963 -0.54152 -2.70682 1.47781 1.48127 -0.68403 -2.78258 -2.62124 1.49665 -0.60190 0.30997 -2.77194 -1.71856 1.48272 2.36034 -0.72156 2.12715 -1.02295 -2.24013 0.89296 -0.03323 3.09986 -2.11885 0.99734 2.22066 -0.94634 0.04057 -3.12643 0.04929 3.13727 -3.00011 0.08787 -0.09556 -3.13462 2.94054 -0.09853 -0.02863 3.06989 -3.10520 -0.00668 0.22664 2.36500 -1.87199 -3.02648 -0.88812 1.15808 0.03149 -3.13594 -2.99954 0.11622 -0.76238 -2.92572 1.33096 1.38198 -0.78136 -2.80786 -2.85822 1.26163 -0.76488 -0.00038 -3.14129 -3.13312 0.00916 -0.01427 3.11508 -3.12931 0.00004 0.01514 3.04345 -3.08558 -0.05728 3.08145 0.04530 -0.03545 -3.07161 -3.11718 0.02926 0.02376 -3.11298 3.12435 -0.02206 -0.00564 3.13113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.005960 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.348474e-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 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 19 19 20 20 22 22 22 15 38 18 22 21 5 11 17 7 8 23 7 9 13 14 24 25 9 10 15 12 16 12 26 27 28 29 19 30 20 31 18 18 32 33 34 35 21 36 21 37 39 40 41 1.4071 0.9939 1.4053 1.4789 1.2742 1.4817 1.4969 1.479 1.5542 1.5112 1.1275 1.5987 1.5508 1.5185 1.513 1.103 1.1064 1.4061 1.4004 1.41 1.5224 1.4162 1.5496 1.1218 1.1051 1.1076 1.1078 1.3656 1.0981 1.3673 1.099 1.4332 1.4165 1.0955 1.1201 1.1037 1.1039 1.4826 1.096 1.4886 1.0964 1.1006 1.1015 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 18 5 5 11 4 4 4 7 7 8 7 7 7 9 9 13 5 5 5 6 6 24 5 5 9 6 6 8 8 8 12 4 4 4 12 12 26 10 10 10 11 11 28 6 6 19 6 6 20 1 1 9 10 10 18 4 4 4 33 33 34 2 2 15 13 13 21 14 14 21 3 3 19 2 2 2 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 38 22 11 17 17 7 8 23 8 23 23 9 13 14 13 14 14 6 24 25 24 25 25 9 10 10 8 15 15 12 16 16 12 26 27 26 27 27 11 28 29 28 29 29 19 30 30 20 31 31 9 18 18 18 32 32 33 34 35 34 35 35 15 16 16 21 36 36 21 37 37 19 20 20 39 40 41 40 41 41 110.3203 117.8573 108.2694 112.3171 111.5566 117.3015 109.7133 109.3151 101.8062 108.5626 109.8111 100.3706 110.3428 110.4328 109.9085 112.7065 112.4513 104.6862 114.548 108.3551 110.9273 108.8813 109.2378 111.5031 125.573 122.6909 110.1704 129.2692 120.4742 117.8716 116.9137 124.9253 112.8225 110.1365 107.9207 109.2582 109.3114 107.2273 112.1592 111.5067 108.3768 108.9524 108.8972 106.773 123.8357 115.8739 120.2886 123.7662 115.7348 120.4837 123.5448 118.5487 117.8628 121.6296 121.4998 116.8549 113.0858 109.8767 109.5293 108.1014 108.2152 107.8843 123.3413 116.2146 120.1486 121.87 121.7842 116.3458 121.8529 121.8603 116.2835 122.2771 121.5517 116.1705 104.754 111.1329 110.2606 110.7155 109.8447 110.0221 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 38 38 22 22 18 18 18 11 11 11 17 17 17 5 5 5 17 17 17 5 5 5 11 11 11 4 4 4 8 8 8 23 23 23 4 4 7 7 23 23 9 9 9 13 13 13 14 14 14 7 7 13 13 14 14 7 7 9 9 14 14 7 7 9 9 13 13 5 5 10 10 5 5 9 9 6 6 8 8 8 8 8 16 16 16 8 8 12 12 4 4 4 26 26 26 27 27 27 6 6 30 30 6 6 31 31 1 1 9 9 10 10 32 32 13 13 36 36 14 14 37 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 15 15 18 18 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 12 12 16 16 16 16 12 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 9 18 15 16 39 40 41 7 8 23 7 8 23 12 26 27 12 26 27 33 34 35 33 34 35 6 24 25 6 24 25 6 24 25 9 10 9 10 9 10 5 24 25 5 24 25 5 24 25 8 15 8 15 8 15 19 30 19 30 19 30 20 31 20 31 20 31 6 15 6 15 12 16 12 16 1 18 1 18 11 28 29 11 28 29 18 32 18 32 10 28 29 10 28 29 10 28 29 21 36 21 36 21 37 21 37 2 16 2 16 2 15 2 15 3 20 3 20 3 19 3 6.3028 -171.2396 -51.1655 135.0841 -177.6107 62.7884 -59.4849 -170.0262 -54.5881 65.8814 66.3482 -178.2136 -57.7441 66.3919 -55.9819 -172.7325 -169.526 68.1002 -48.6504 60.1503 -60.7298 -179.0707 -61.6198 177.5 59.1591 152.6333 -85.655 36.5659 32.9177 154.6293 -83.1497 -82.8955 38.8161 161.0371 -147.7476 26.8052 -22.8121 151.7408 92.0843 -93.3628 -31.0271 -155.086 84.675 84.8888 -39.17 -159.4091 -150.1672 85.7739 -34.4652 17.7561 -158.822 -98.4851 84.9368 135.2272 -41.3509 121.8996 -58.5857 -128.3169 51.1979 -1.885 177.6298 -121.441 57.1358 127.2048 -54.2183 2.2935 -179.1297 2.8327 179.7593 -171.9033 5.0232 -5.48 -179.6095 168.4961 -5.6334 -1.6676 175.8905 -177.9403 -0.3821 12.9762 135.4835 -107.2746 -173.4104 -50.9031 66.3388 1.8023 -179.6867 -171.8664 6.6446 -43.6662 -167.6107 76.2818 79.1989 -44.7456 -160.8531 -163.7458 72.3097 -43.7978 -0.012 -179.9796 -179.5064 0.526 -0.8037 178.5041 -179.316 -0.0083 0.8955 174.4107 -176.7877 -3.2725 176.5498 2.5867 -2.0272 -175.9903 -178.6356 1.6484 1.3336 -178.3823 179.0346 -1.2472 -0.3096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771139 0.000000 4.877983 7.627019 0.000000 5.976472 6.362731 7.825243 0.000000 4.793427 5.593267 6.496148 1.467617 0.000000 3.074329 5.024272 4.167888 3.819797 2.493923 0.000000 4.464485 5.944898 5.299655 2.577284 1.545092 1.573156 0.000000 3.653718 4.102987 6.473307 2.438572 1.497570 2.388213 2.312484 0.000000 2.391094 3.645633 5.295535 3.615088 2.406246 1.516869 2.360719 1.395009 0.000000 4.195362 3.663402 7.714290 2.879740 2.547139 3.716527 3.623148 1.384068 2.445437 0.000000 6.422438 6.213078 8.869541 1.483041 2.397518 4.789489 3.832404 2.799672 4.183648 2.553027 0.000000 5.689620 4.943641 8.949252 2.527018 2.946329 4.831214 4.290750 2.479686 3.788445 1.502373 1.549597 0.000000 3.567703 5.665588 3.556514 4.648873 3.206739 1.513317 2.543400 3.283473 2.496617 4.559929 5.486562 5.653304 0.000000 3.097669 5.417100 3.556091 4.890564 3.770119 1.510354 2.519824 3.578759 2.518589 4.781632 5.983566 5.932609 2.512753 0.000000 1.359191 2.396936 5.603419 4.786955 3.703426 2.634886 3.713329 2.400175 1.384615 2.836260 5.109089 4.331183 3.376818 3.157579 0.000000 3.686796 2.386622 7.926332 4.249036 3.787636 4.286210 4.611304 2.373018 2.791260 1.394212 3.877878 2.558624 5.092734 5.135198 2.448422 0.000000 7.154321 7.776609 8.236423 1.462313 2.416087 4.599612 3.128310 3.742560 4.774094 4.305550 2.419278 3.814884 5.207935 5.614217 6.054387 5.687650 0.000000 2.395208 1.365296 6.984872 5.028090 4.228437 3.861795 4.642860 2.737926 2.394156 2.429254 4.971279 3.834972 4.601797 4.467410 1.402123 1.407998 6.426545 0.000000 3.979026 6.416074 2.358524 5.921547 4.506279 2.521009 3.630453 4.569668 3.603352 5.825936 6.815995 6.975043 1.337826 2.855689 4.212659 6.220242 6.370260 5.526503 0.000000 3.561101 6.196764 2.358580 6.114554 4.926489 2.519607 3.613701 4.788334 3.619303 6.002852 7.225384 7.205344 2.856539 1.337675 4.038401 6.255905 6.708902 5.414930 2.534197 0.000000 3.998454 6.701269 1.226369 6.625151 5.291493 2.941526 4.115180 5.258234 4.107156 6.516621 7.658861 7.732330 2.448005 2.447324 4.540051 6.793951 7.104627 5.936012 1.479121 1.478966 0.000000 3.389831 1.424776 7.983228 7.215644 6.347010 5.764787 6.791569 4.908615 4.449332 4.464333 6.931289 5.692718 6.074628 6.289280 3.231371 3.229349 8.582059 2.378152 6.720642 6.917867 7.154554 0.000000 5.163085 5.999155 6.518234 2.123529 1.099572 2.877785 2.176895 2.118827 2.897115 3.051917 2.687204 3.387424 3.046035 4.314889 4.136302 4.243371 2.663684 4.667200 4.325624 5.303786 5.367343 6.532884 0.000000 5.301000 6.960685 5.183840 3.055736 2.200153 2.237176 1.096913 3.283229 3.325612 4.583562 4.377771 5.106288 2.683057 3.024195 4.673003 5.633703 3.096029 5.665420 3.563798 3.829028 4.100714 7.727069 2.446104 0.000000 4.760937 6.137272 5.743774 2.692839 2.174094 2.211461 1.101059 2.749602 2.822515 3.878600 4.048338 4.439071 3.462061 2.582525 4.032677 4.818878 3.256087 4.881464 4.417744 3.762061 4.594127 7.159683 3.065536 1.763553 0.000000 6.683718 6.526300 8.915896 2.125890 2.636438 5.012191 4.151638 3.142809 4.468115 2.985048 1.099099 2.172390 5.410768 6.359232 5.402300 4.253678 2.695531 5.298404 6.721196 7.512140 7.738325 7.042828 2.452427 4.546554 4.613286 0.000000 7.418287 7.053223 9.850741 2.127285 3.359834 5.769013 4.680388 3.824792 5.200594 3.449133 1.097154 2.155821 6.519502 6.878565 6.096191 4.682241 2.632133 5.868127 7.838316 8.141786 8.640697 7.810835 3.671505 5.146835 4.736776 1.763114 0.000000 6.230909 5.126897 9.670611 3.437224 3.794168 5.648062 5.220495 3.273910 4.516270 2.139652 2.171704 1.096037 6.299164 6.824260 4.887563 2.822474 4.580731 4.183272 7.610515 8.054376 8.472932 5.657503 3.994497 5.991105 5.474566 2.375915 2.581490 0.000000 6.058482 5.144305 9.476017 2.929812 3.589798 5.337394 4.737785 3.096964 4.293742 2.112701 2.164792 1.097483 6.357754 6.234937 4.734449 2.878115 4.189418 4.147384 7.654692 7.552250 8.255541 6.065427 4.238184 5.602880 4.631327 3.041562 2.355348 1.773578 0.000000 4.128261 5.829762 4.434076 4.455392 3.036047 2.241612 2.867958 3.228341 2.810025 4.387529 5.091998 5.348659 1.088134 3.509897 3.717474 5.017720 4.954944 4.728106 2.080375 3.944665 3.427210 6.084938 2.522971 2.936527 3.926717 4.814957 6.138315 5.859565 6.191455 0.000000 3.389229 5.391519 4.435816 4.887932 4.015931 2.235908 2.829863 3.736663 2.839683 4.780663 5.995078 5.853393 3.508801 1.088411 3.355157 5.087830 5.682557 4.489331 3.944077 2.082260 3.428075 6.452691 4.776408 3.472751 2.457568 6.544315 6.791144 6.813450 5.962600 4.429881 0.000000 4.557205 2.617483 8.974472 4.931843 4.690981 5.371181 5.623765 3.366855 3.877960 2.154504 4.296737 2.797235 6.158232 6.186545 3.426969 1.087324 6.360734 2.164752 7.280247 7.304966 7.857949 3.311216 5.115265 6.639964 5.773679 4.673189 4.931356 2.738839 2.928185 6.025717 6.070947 0.000000 7.460447 8.117777 8.308585 2.133993 2.698165 4.871346 3.529176 4.074876 5.089718 4.655312 2.709724 4.180184 5.167779 6.042953 6.378476 6.036806 1.095931 6.767599 6.300765 7.041966 7.216247 8.767077 2.476216 3.318419 3.942699 2.521758 3.000776 4.760322 4.764886 4.715577 6.286839 6.710061 0.000000 7.168723 8.128427 7.709561 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4.116625 4.889436 4.918579 3.418113 4.648965 5.066797 5.204278 6.241022 6.255467 1.103702 6.828857 6.105916 6.216421 6.678259 9.179226 3.069271 2.610400 2.767274 3.795011 3.619908 5.542311 4.890833 4.994424 5.219301 7.053239 1.800248 0.000000 8.115012 8.483634 9.379001 2.120811 3.409512 5.628995 4.126256 4.566785 5.689062 4.886634 2.699310 4.076923 6.342032 6.568344 6.921390 6.268292 1.103936 7.164384 7.525213 7.714198 8.213723 9.599437 3.712119 4.205786 4.045396 3.175489 2.362088 4.788188 4.198844 6.080034 6.473882 6.839799 1.801733 1.784706 0.000000 4.924814 7.307932 2.651245 6.688883 5.257736 3.547485 4.541519 5.397880 4.531487 6.632717 7.485076 7.754368 2.154719 3.963888 5.103624 7.021290 7.077332 6.363891 1.096012 3.502337 2.200358 7.111686 4.884159 4.302374 5.417077 7.203224 8.499346 8.355046 8.508831 2.496805 5.062761 8.056351 6.871955 6.789973 8.179815 0.000000 4.165915 6.904216 2.642885 7.000087 5.890370 3.543827 4.531296 5.765471 4.577788 6.923012 8.157093 8.123521 3.960839 2.157418 4.822707 7.082553 7.575941 6.186067 3.501357 1.096436 2.205369 7.048356 6.366710 4.683889 4.486281 8.488400 9.032492 9.046237 8.353214 5.058660 2.503670 8.091538 8.005252 6.955601 8.475930 4.385808 0.000000 0.993857 3.854800 4.152099 6.060198 4.819093 2.701409 4.208665 3.939090 2.545630 4.739010 6.714068 6.204010 3.190196 2.343724 1.984650 4.443674 7.134484 3.272971 3.416037 2.647803 3.222730 3.885870 5.259493 4.906836 4.445120 6.955723 7.727399 6.899496 6.557838 3.945476 2.736121 5.376275 7.505365 6.972639 8.036736 4.276907 3.206037 0.000000 3.847889 2.056084 8.615263 8.412117 7.567794 6.703540 7.859007 6.088532 5.453262 5.682062 8.211620 6.944080 7.104732 6.901386 4.085648 4.353258 9.837948 3.339924 7.621453 7.439232 7.838223 1.100552 7.933005 8.810023 8.057085 8.397247 9.096549 7.011401 7.172982 7.243440 6.915198 4.311641 10.185739 10.144042 10.491459 8.152612 7.870510 4.793447 0.000000 2.241685 2.138996 6.806903 7.624309 6.566054 5.259213 6.596457 5.201980 4.249280 5.215836 7.700355 6.669740 5.558062 5.349508 2.883844 4.148387 8.960197 2.801178 5.926869 5.738595 6.063188 1.101534 6.903229 7.460692 6.865209 7.856182 8.686795 6.954044 7.009458 5.840255 5.513435 4.557101 9.278016 9.121163 9.739541 6.474422 6.188362 3.107490 1.811695 0.000000 3.406363 2.132603 7.834485 7.496453 6.524849 5.792371 6.947192 5.124501 4.555682 4.838419 7.244879 6.143208 5.916569 6.312363 3.374766 3.705349 8.853681 2.767310 6.492941 6.862398 7.003067 1.107439 6.676605 7.810874 7.368222 7.226842 8.211210 6.151076 6.633592 5.859964 6.565793 3.880253 9.034363 9.217960 9.589604 6.894516 7.505456 4.308238 1.806966 1.809733 0.000000 0.3406066 0.2546308 0.1568007 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 252 252 252 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12963 LenP2D= 41706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.044086703896 -976.161070730049 -0.116984026153 -976.246361326137 -0.085290596088 -973.309575545051 2.936785781086 -976.100279310783 -2.790703765732 -976.376022448020 -0.275743137237 -976.383181664121 -0.007159216101 -976.385483862722 -0.002302198601 -976.385876913763 -0.000393051041 -976.385888694186 -0.000011780423 -976.385940188077 -0.000051493891 -976.385943273157 -0.000003085080 -976.385938235358 0.000005037799 -976.385946532989 -0.000008297631 -976.385946828721 -0.000000295733 -976.385946836271 -0.000000007549 -976.385946836450 -0.000000000179 -976.385946836469 -0.000000000019 -976.385946836460 0.000000000009 -976.385946836 19 9.731025804649e+02 -5.933530022148e+03 2.155372590981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. -1.89590769e+00 1.05167671e+00 -9.36694701e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014186385 -0.032203420 0.004079392 -0.001299150 -0.023420068 0.029325602 0.069047775 -0.006118101 -0.007888976 -0.001529666 -0.000292069 0.005226241 0.006028308 -0.011466553 0.017426563 0.007412289 0.007519990 0.005265518 0.000356122 0.021304222 -0.002686724 -0.004433302 0.001623798 -0.006689203 -0.013326030 0.011301401 -0.001956564 -0.004571074 0.006387616 -0.000178104 -0.002357557 -0.011342505 0.005879902 -0.001212765 0.006447397 -0.000079528 -0.021442850 0.002328523 -0.000138607 -0.020166247 0.000293018 0.003316255 -0.004581491 0.009201942 -0.003250403 0.001014291 -0.005083916 0.001512894 -0.000863735 0.005327534 0.009873981 -0.015477179 0.008623816 -0.004639422 0.013598679 -0.003086664 0.006505360 0.012885639 0.000058201 -0.008931880 -0.041317360 0.004533316 0.004552571 0.003349093 -0.009368113 -0.012353652 0.001612815 0.006174092 -0.014811978 0.006811764 0.002510147 -0.001791068 -0.002427266 -0.003212483 0.003101834 0.000851271 0.001402220 -0.014198231 -0.001590363 0.005334139 0.003133614 -0.007309413 -0.001124469 -0.003305533 -0.004607561 -0.000556212 0.004970214 -0.009232007 0.000817328 -0.002612941 -0.008642350 0.000065961 0.004129663 -0.002748106 -0.006406077 0.000742874 0.001111700 0.004820115 -0.014213817 0.005586150 0.000924474 0.002050628 -0.005581301 0.001426516 0.001571853 0.006380186 0.000084661 -0.005655181 0.007288113 -0.000878259 0.004090852 0.017034740 0.007533599 -0.000755305 0.000004023 -0.004248680 0.003852688 0.006778210 0.001191250 -0.006413087 -0.006620778 0.001572312 -0.008058291 0.069047775 0.011120601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.410614827042 -976.410631032407 -0.000016205365 -976.410629553979 0.000001478429 -976.410631263852 -0.000001709874 -976.410631284076 -0.000000020224 -976.410631307048 -0.000000022972 -976.410631308071 -0.000000001022 -976.410631308148 -0.000000000078 -976.410631308138 0.000000000010 -976.410631308 9 9.716496048138e+02 -5.885000223276e+03 2.132048952293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797574 -18.778160 -18.752673 -14.003630 -9.991063 -9.973930 -9.963110 -9.959420 -9.944575 -9.944327 -9.939633 -9.932726 -9.930638 -9.930571 -9.924378 -9.923601 -9.923573 -9.920743 -9.915043 -9.909133 -9.907215 -9.905064 -0.977682 -0.948499 -0.942929 -0.860759 -0.815001 -0.780139 -0.742000 -0.713366 -0.709159 -0.680670 -0.670124 -0.650355 -0.620204 -0.610451 -0.586260 -0.570522 -0.557859 -0.547438 -0.537753 -0.508620 -0.499090 -0.464221 -0.456076 -0.448480 -0.436949 -0.428252 -0.426675 -0.420695 -0.413264 -0.400819 -0.400150 -0.396850 -0.386976 -0.382475 -0.374085 -0.368643 -0.364843 -0.356222 -0.352390 -0.348404 -0.343911 -0.340151 -0.333857 -0.321723 -0.320769 -0.316983 -0.302672 -0.301455 -0.290195 -0.271616 -0.265377 -0.249084 -0.239060 -0.209609 -0.202825 -0.186079 -0.178665 -0.113756 -0.063734 -0.032949 -0.029247 0.024097 0.038430 0.059274 0.066772 0.073661 0.081342 0.089247 0.091980 0.096416 0.105060 0.110558 0.114567 0.121637 0.123748 0.128760 0.132924 0.136134 0.141790 0.149696 0.156474 0.156737 0.160428 0.166061 0.173516 0.173790 0.177291 0.184530 0.185917 0.188836 0.192203 0.201970 0.207511 0.219935 0.225086 0.228366 0.229987 0.243524 0.246851 0.252778 0.259973 0.261247 0.273065 0.277317 0.281254 0.288300 0.294772 0.300114 0.305119 0.314895 0.322231 0.323623 0.328137 0.329215 0.333080 0.336426 0.342867 0.346772 0.351835 0.360313 0.364167 0.371506 0.384184 0.385879 0.392729 0.398443 0.410752 0.416146 0.420504 0.427288 0.431606 0.440851 0.447702 0.450777 0.460118 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13228 0.85946 0.94507 0.90252 0.99149 1.16703 1.30088 0.22137 0.38729 0.51744 1.13232 0.85941 0.94193 0.90793 1.24379 0.97066 1.21404 0.40370 0.18996 0.42341 1.13257 0.85912 0.97871 0.86729 1.05137 0.96223 1.33913 0.22514 0.36014 0.45615 1.15946 0.83078 0.83372 0.78866 0.89113 0.91330 1.18825 0.07278 0.06647 0.35974 1.17434 0.81391 0.72515 0.62015 0.83371 0.87809 0.89233 0.01389 0.03968 0.15700 1.17430 0.81381 0.72057 0.62753 0.88761 0.84768 0.87179 -0.02560 0.10480 -0.10372 1.17436 0.81404 0.72655 0.68118 0.85219 0.86149 0.92329 0.12515 0.18927 0.22038 1.17430 0.81362 0.74768 0.45617 0.92887 0.89554 0.79788 -0.01839 -0.02111 0.20471 1.17429 0.81373 0.74023 0.42820 0.88632 0.89933 0.83210 -0.09377 -0.17352 0.28076 1.17433 0.81384 0.74975 0.40496 0.90653 0.91465 0.78340 -0.14787 -0.22084 0.20399 1.17436 0.81416 0.73052 0.63835 0.83427 0.88823 0.89633 0.10822 0.10393 0.20330 1.17424 0.81416 0.72265 0.65556 0.89172 0.85896 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0.50845 0.30409 0.51495 0.24653 0.51329 0.25425 0.50945 0.23549 0.50885 0.22875 0.47426 0.15100 0.51422 0.25645 0.50851 0.22361 0.51287 0.27775 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.424844 -0.287151 -0.231838 -0.104298 -0.148255 0.081231 -0.567909 0.020726 0.212328 0.417258 -0.391684 -0.528300 -0.153013 -0.320947 -0.080175 -0.572393 -0.648063 0.204001 -0.359670 -0.342224 0.155972 -0.522103 0.206085 0.244893 0.247507 0.188620 0.218305 0.214337 0.233261 0.252138 0.268140 0.260833 0.187460 0.238520 0.232461 0.255053 0.262402 0.374736 0.229334 0.267882 0.209383 0.00000 -1.57888256e+00 1.02852140e+00 -3.87538750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0131 2.6142 -0.9850 4.8897 -151.5091 -122.5523 -125.5403 -7.3935 7.7861 2.8628 -18.3085 10.6483 7.6603 -7.3935 7.7861 2.8628 -193.2904 -13.2252 25.6264 8.7163 0.1203 29.6902 33.7480 -0.7543 -15.9923 -4.3031 -5866.4878 -3386.8766 -458.9402 -19.9861 163.8221 28.2407 95.9758 22.2240 -31.5188 -1422.6352 -867.1131 -715.1503 -11.9351 29.3579 46.2065 0 -976.4106313 7.028E-9 3.479E-5 -13.6119442,7.9167299,5.6952143,-5.4969186,5.7887631,2.1284316 C01 [X(C18H19N1O3)] -1.5788826 1.0285214 -0.3875388 @ 0.000004506 0.000006273 0.000049312 -0.000084536 -0.000066168 0.000075638 0.000070678 0.000004591 -0.000004032 -0.000012052 0.000021826 -0.000004147 0.000042751 0.000008724 -0.000024568 0.000030897 -0.000054080 0.000064688 -0.000035009 0.000031297 -0.000004973 -0.000070065 0.000000945 -0.000012275 0.000037496 -0.000082490 0.000004174 0.000056361 0.000069342 0.000003117 -0.000007557 -0.000001193 -0.000007840 -0.000004536 -0.000002677 -0.000012374 0.000002857 0.000010213 -0.000026615 -0.000029445 0.000000022 -0.000032669 -0.000013755 0.000048842 -0.000021266 0.000011843 -0.000091146 0.000023098 0.000002268 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AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000073426 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4774.inp" -scrdir="/scratch/" chk=000073426-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 000073426 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000063 0.140427 0.021487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.576475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.8910483402 258 604 258 79 79 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 41 41 41 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 0 278.1974999999998 AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878743 0.000000 5.084771 7.923430 0.000000 6.055381 6.427918 7.921913 0.000000 4.890558 5.699203 6.580171 1.481698 0.000000 3.169507 5.161261 4.267934 3.834958 2.496277 0.000000 4.577217 6.090488 5.381713 2.592960 1.554190 1.598747 0.000000 3.754777 4.195179 6.609865 2.447370 1.511169 2.426124 2.379121 0.000000 2.482083 3.749712 5.440626 3.623012 2.412161 1.550840 2.419454 1.406108 0.000000 4.283991 3.715740 7.874196 2.896733 2.589765 3.765664 3.695156 1.400383 2.462773 0.000000 6.503898 6.260329 8.970854 1.496908 2.413869 4.805063 3.858847 2.784935 4.179259 2.549231 0.000000 5.790574 4.995268 9.108585 2.537971 2.996015 4.884177 4.353004 2.504445 3.818207 1.522432 1.549566 0.000000 3.706501 5.827244 3.649855 4.662254 3.203110 1.518537 2.559278 3.294452 2.512948 4.598739 5.489763 5.703407 0.000000 3.108546 5.520142 3.650570 4.920440 3.784724 1.513035 2.556214 3.628891 2.550668 4.830145 6.014025 5.986131 2.519945 0.000000 1.407064 2.498568 5.763735 4.820610 3.745292 2.676114 3.784907 2.444663 1.410040 2.879712 5.138568 4.390307 3.423345 3.165023 0.000000 3.738612 2.395832 8.092987 4.282859 3.839169 4.333830 4.689682 2.400429 2.804568 1.416190 3.902734 2.606167 5.134512 5.170270 2.469751 0.000000 7.266059 7.875273 8.336237 1.479032 2.459129 4.636944 3.140050 3.782213 4.813819 4.351091 2.460730 3.843551 5.262812 5.654558 6.118329 5.749186 0.000000 2.441576 1.405310 7.174983 5.078840 4.295480 3.931173 4.743085 2.793510 2.435387 2.473072 5.010258 3.895924 4.668114 4.513330 1.433177 1.416498 6.507301 0.000000 4.134606 6.617554 2.416463 5.956478 4.525104 2.545618 3.656010 4.613334 3.652841 5.896673 6.844927 7.055078 1.365602 2.869223 4.285218 6.293623 6.437702 5.622291 0.000000 3.613884 6.354726 2.413426 6.159454 4.953133 2.541374 3.650812 4.859393 3.681264 6.081487 7.272411 7.287302 2.865819 1.367330 4.086385 6.326942 6.759006 5.499473 2.522072 0.000000 4.149991 6.929555 1.274197 6.681789 5.332773 2.993945 4.160779 5.344331 4.198392 6.622433 7.716351 7.840481 2.490168 2.496785 4.641359 6.901932 7.172638 6.065961 1.482593 1.488619 0.000000 2.924295 1.478933 7.705055 7.496354 6.568513 5.665611 6.844571 5.116799 4.428793 4.845991 7.365100 6.199157 6.019527 5.958731 3.081839 3.617698 8.892322 2.470720 6.573702 6.524870 6.871304 0.000000 5.344804 6.190417 6.607576 2.138216 1.127539 2.915570 2.191478 2.170242 2.956300 3.146044 2.705033 3.477311 3.063515 4.357423 4.247432 4.357941 2.699765 4.802241 4.357618 5.346539 5.418373 6.894822 0.000000 5.401877 7.109917 5.195892 3.128425 2.248648 2.243264 1.102971 3.356535 3.376486 4.674432 4.451795 5.202570 2.677252 3.035026 4.735862 5.723211 3.176606 5.764732 3.546267 3.818765 4.086415 7.769501 2.470086 0.000000 4.807699 6.219313 5.833643 2.698731 2.173155 2.219219 1.106395 2.795034 2.850647 3.915835 4.066816 4.466908 3.476709 2.614178 4.058679 4.856232 3.249745 4.937014 4.446978 3.806968 4.647207 7.113773 3.079420 1.801338 0.000000 6.750228 6.562250 8.974678 2.157629 2.634773 4.997526 4.159156 3.088577 4.427806 2.961245 1.121806 2.192323 5.374360 6.360987 5.403026 4.256284 2.794420 5.309243 6.709119 7.523249 7.754792 7.509387 2.435203 4.602818 4.624644 0.000000 7.516098 7.127821 9.941416 2.116572 3.364047 5.784277 4.690133 3.831378 5.213849 3.477839 1.105062 2.180570 6.514854 6.915121 6.150353 4.747908 2.598620 5.941845 7.856478 8.191288 8.691146 8.305222 3.656598 5.195322 4.747967 1.792735 0.000000 6.386380 5.208446 9.885008 3.467562 3.880535 5.746873 5.319129 3.329610 4.587432 2.186541 2.177791 1.107599 6.403651 6.915874 4.992847 2.899065 4.633352 4.277945 7.747505 8.178414 8.632849 6.339993 4.131087 6.124296 5.529221 2.416243 2.587562 0.000000 6.133275 5.184540 9.621562 2.917391 3.620290 5.373650 4.775565 3.129383 4.320921 2.146716 2.177211 1.107784 6.395432 6.271262 4.787985 2.944355 4.170279 4.215495 7.721362 7.620320 8.350268 6.528718 4.309855 5.672751 4.630181 3.083498 2.403818 1.778237 0.000000 4.254677 5.947816 4.552332 4.431608 2.994496 2.228724 2.863540 3.171154 2.770685 4.365927 5.045107 5.346046 1.098117 3.510850 3.725631 5.004135 4.999376 4.744521 2.140883 3.963310 3.489160 6.142899 2.503019 2.943141 3.919620 4.727533 6.081914 5.914757 6.179834 0.000000 3.335458 5.432846 4.553894 4.888486 4.005665 2.222891 2.847658 3.761271 2.841289 4.791378 5.998280 5.865623 3.512004 1.099043 3.321262 5.082462 5.686431 4.493900 3.967778 2.145264 3.498215 6.062178 4.799753 3.483287 2.467112 6.526514 6.807188 6.855655 5.955554 4.414156 0.000000 4.583415 2.548241 9.142336 4.998496 4.770108 5.427437 5.719026 3.411964 3.898518 2.196994 4.364050 2.880092 6.209966 6.223442 3.439540 1.095453 6.453605 2.146717 7.360055 7.375886 7.967855 3.806518 5.257467 6.751446 5.826552 4.724954 5.048437 2.842997 3.038678 6.026733 6.065782 0.000000 7.646131 8.298718 8.418015 2.177438 2.772961 4.941183 3.557860 4.154932 5.175427 4.758660 2.779984 4.268019 5.250009 6.110399 6.504174 6.163996 1.120067 6.914618 6.388576 7.110039 7.298589 9.202120 2.531844 3.390164 3.957767 2.649647 2.973134 4.881034 4.808294 4.796082 6.321765 6.872396 0.000000 7.243947 8.202110 7.785523 2.125024 2.721498 4.397339 2.804270 4.116624 4.889436 4.918578 3.418113 4.648965 5.066798 5.204277 6.241021 6.255467 1.103702 6.828856 6.105915 6.216420 6.678259 9.179226 3.069272 2.610399 2.767273 3.795011 3.619908 5.542311 4.890833 4.994424 5.219300 7.053239 1.800248 0.000000 8.115012 8.483634 9.379001 2.120810 3.409512 5.628995 4.126256 4.566784 5.689062 4.886634 2.699309 4.076924 6.342033 6.568344 6.921389 6.268292 1.103936 7.164384 7.525213 7.714197 8.213723 9.599436 3.712119 4.205785 4.045395 3.175489 2.362088 4.788189 4.198844 6.080034 6.473881 6.839799 1.801733 1.784706 0.000000 4.924813 7.307931 2.651245 6.688884 5.257736 3.547485 4.541519 5.397880 4.531488 6.632717 7.485076 7.754368 2.154719 3.963889 5.103624 7.021290 7.077332 6.363890 1.096011 3.502338 2.200359 7.111686 4.884159 4.302374 5.417078 7.203223 8.499345 8.355046 8.508831 2.496805 5.062761 8.056350 6.871954 6.789973 8.179815 0.000000 4.165915 6.904215 2.642884 7.000088 5.890370 3.543826 4.531295 5.765471 4.577788 6.923012 8.157093 8.123521 3.960839 2.157419 4.822707 7.082553 7.575940 6.186067 3.501357 1.096436 2.205369 7.048355 6.366710 4.683889 4.486282 8.488399 9.032491 9.046237 8.353214 5.058660 2.503670 8.091537 8.005252 6.955601 8.475930 4.385808 0.000000 0.993857 3.854800 4.152099 6.060198 4.819093 2.701409 4.208664 3.939090 2.545630 4.739010 6.714068 6.204010 3.190195 2.343723 1.984650 4.443675 7.134483 3.272971 3.416037 2.647803 3.222730 3.885870 5.259492 4.906836 4.445120 6.955722 7.727399 6.899496 6.557838 3.945475 2.736121 5.376275 7.505364 6.972638 8.036736 4.276906 3.206036 0.000000 3.847890 2.056084 8.615263 8.412117 7.567794 6.703540 7.859006 6.088532 5.453261 5.682062 8.211620 6.944079 7.104731 6.901385 4.085649 4.353258 9.837947 3.339924 7.621453 7.439232 7.838223 1.100552 7.933005 8.810023 8.057086 8.397246 9.096548 7.011401 7.172981 7.243439 6.915199 4.311640 10.185739 10.144041 10.491459 8.152612 7.870509 4.793447 0.000000 2.241686 2.138996 6.806903 7.624310 6.566054 5.259214 6.596458 5.201981 4.249280 5.215837 7.700355 6.669740 5.558061 5.349508 2.883845 4.148388 8.960197 2.801179 5.926870 5.738595 6.063188 1.101535 6.903230 7.460693 6.865209 7.856182 8.686795 6.954045 7.009459 5.840255 5.513436 4.557101 9.278016 9.121164 9.739542 6.474421 6.188361 3.107491 1.811695 0.000000 3.406363 2.132603 7.834485 7.496453 6.524848 5.792371 6.947192 5.124501 4.555681 4.838419 7.244879 6.143208 5.916569 6.312363 3.374766 3.705349 8.853680 2.767310 6.492941 6.862398 7.003067 1.107439 6.676604 7.810873 7.368222 7.226841 8.211209 6.151076 6.633591 5.859963 6.565794 3.880252 9.034362 9.217960 9.589603 6.894516 7.505456 4.308238 1.806967 1.809733 0.000000 C18H19NO3 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 0 278.1974999999998 AuxInfo=1/0/N:17,22,19,20,12,13,14,11,16,7,10,21,5,18,8,9,15,6,4,3,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:41OOO1NCCCC3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6s8;s8;s4;s10s11;s6;s6;s1s9;s10;s4;s2s15s16;s13;s14;s3s19s20;s2;s5;s7;s7;s11;s11;s12;s12;s13;s14;s16;s17;s17;s17;s19;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3406067 0.2546308 0.1568007 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= 14535 NPrTT= 74439 LenC2= 12963 LenP2D= 41706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.090312923446 -976.194005304094 -0.103692380648 -976.227117541551 -0.033112237457 -973.548491488253 2.678626053299 -976.134461355620 -2.585969867368 -976.394783913801 -0.260322558181 -976.405679227197 -0.010895313396 -976.409781889219 -0.004102662022 -976.410516726243 -0.000734837024 -976.410543664414 -0.000026938171 -976.410625691853 -0.000082027439 -976.410625138494 0.000000553360 -976.410622821450 0.000002317044 -976.410630167454 -0.000007346005 -976.410630801857 -0.000000634402 -976.410630819105 -0.000000017249 -976.410630819377 -0.000000000271 -976.410630819416 -0.000000000039 -976.410630819438 -0.000000000022 -976.410630819 19 9.716496166280e+02 -5.885000476232e+03 2.132049180444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 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= 800000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 7.54D+02 1.63D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 3.55D+02 3.91D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.72D+00 1.31D-01. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.33D-03 5.10D-03. 85 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.57D-07 3.21D-05. 9 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.50D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 6.10D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.744 -4.808 221.192 0.182 -3.086 136.410 601.060 -16.190 370.636 8.496 -17.497 244.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6716S Wed Jun 7 04:59:45 2017 -18.79757 -18.77815 -18.75267 -14.00362 -9.99106 -9.97392 -9.96310 -9.95943 -9.94458 -9.94434 -9.93964 -9.93272 -9.93064 -9.93058 -9.92437 -9.92360 -9.92359 -9.92074 -9.91503 -9.90913 -9.90721 -9.90505 -0.97768 -0.94849 -0.94293 -0.86076 -0.81500 -0.78014 -0.74200 -0.71337 -0.70916 -0.68067 -0.67012 -0.65035 -0.62020 -0.61045 -0.58626 -0.57052 -0.55786 -0.54744 -0.53775 -0.50862 -0.49909 -0.46422 -0.45608 -0.44848 -0.43695 -0.42825 -0.42667 -0.42070 -0.41326 -0.40082 -0.40015 -0.39685 -0.38697 -0.38247 -0.37409 -0.36864 -0.36484 -0.35622 -0.35239 -0.34840 -0.34391 -0.34015 -0.33386 -0.32172 -0.32077 -0.31698 -0.30267 -0.30146 -0.29019 -0.27161 -0.26537 -0.24908 -0.23906 -0.20960 -0.20282 -0.18607 -0.17866 -0.11375 -0.06373 -0.03294 -0.02924 0.02411 0.03843 0.05927 0.06677 0.07367 0.08134 0.08925 0.09198 0.09641 0.10506 0.11056 0.11457 0.12162 0.12375 0.12876 0.13292 0.13614 0.14179 0.14969 0.15647 0.15674 0.16042 0.16606 0.17351 0.17378 0.17730 0.18453 0.18592 0.18886 0.19221 0.20197 0.20750 0.21994 0.22508 0.22839 0.22999 0.24352 0.24685 0.25277 0.26000 0.26124 0.27302 0.27733 0.28128 0.28834 0.29477 0.30011 0.30512 0.31492 0.32223 0.32363 0.32813 0.32921 0.33307 0.33644 0.34286 0.34677 0.35185 0.36031 0.36417 0.37151 0.38420 0.38588 0.39273 0.39844 0.41076 0.41617 0.42052 0.42731 0.43163 0.44086 0.44770 0.45078 0.46011 0.46761 0.47422 0.48202 0.48981 0.49277 0.49516 0.50546 0.51232 0.53359 0.54858 0.55588 0.56974 0.57776 0.58185 0.59434 0.59725 0.61322 0.63035 0.63947 0.65314 0.66250 0.69861 0.71800 0.72572 0.72822 0.74460 0.75414 0.77266 0.78298 0.79513 0.80979 0.82426 0.83788 0.84661 0.85531 0.86899 0.87946 0.88988 0.90219 0.90890 0.92707 0.94359 0.94676 0.96136 0.97353 0.98512 0.99940 1.01226 1.01999 1.02852 1.04243 1.05898 1.06703 1.08359 1.10314 1.11660 1.12012 1.13500 1.14462 1.14853 1.16356 1.17277 1.18587 1.19863 1.20430 1.21431 1.25197 1.25626 1.28370 1.33380 1.37942 1.39164 1.43517 1.48153 1.49237 1.61509 1.68984 1.74428 1.75733 22.29111 22.39120 22.51430 22.52812 22.53003 22.53566 22.57549 22.58284 22.59604 22.61852 22.65847 22.66524 22.69085 22.70294 22.72181 22.73311 22.74799 22.85103 31.55379 41.52652 41.55784 41.56391 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.424838 -0.287161 -0.231832 -0.104353 -0.148214 0.080162 -0.567819 0.020274 0.212938 0.417608 -0.391788 -0.528409 -0.152513 -0.320766 -0.080330 -0.572350 -0.647983 0.203995 -0.359762 -0.342207 0.156022 -0.522031 0.206171 0.244908 0.247530 0.188638 0.218326 0.214355 0.233262 0.252101 0.268143 0.260805 0.187418 0.238485 0.232455 0.255074 0.262398 0.374751 0.229308 0.267863 0.209367 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 22 O O O N C C C C C C C C C C C C C C C C C C -0.050087 -0.287161 -0.231832 -0.104353 0.057957 0.080162 -0.075382 0.020274 0.212938 0.417608 0.015175 -0.080793 0.099589 -0.052623 -0.080330 -0.311545 0.010375 0.203995 -0.104687 -0.079809 0.156022 0.184507 0.00000 -1.75091856e+00 -6.77593291e-01 4.20988324e-01 2.90744278e+02 -4.80822884e+00 2.21191715e+02 1.81771163e-01 -3.08628969e+00 1.36409943e+02 -4.8497 -0.0006 -0.0005 -0.0004 5.1092 8.4615 38.2737 50.2693 61.6426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2582 50.2346 61.6340 70.3360 85.4487 127.9639 131.8842 149.6813 178.7638 188.9384 208.0588 225.7144 232.4001 268.5395 276.0225 288.5586 296.1122 311.4897 346.4615 361.8591 399.3212 405.7309 409.7094 427.4199 441.5938 444.6712 490.2972 510.5749 536.0018 543.1565 567.6176 578.3200 595.4669 645.0078 665.6848 696.5518 718.4035 758.5000 761.3155 768.2524 792.4606 803.4454 825.4325 864.5090 889.6245 917.4329 924.9997 932.1217 948.5035 971.9538 996.4601 1000.3635 1012.6751 1018.9205 1042.5034 1050.5902 1060.9212 1078.7995 1093.4953 1112.8771 1113.6872 1137.2178 1154.5751 1159.8888 1164.8703 1183.7996 1185.9685 1204.2194 1223.4423 1239.1799 1244.9753 1254.6338 1275.2902 1301.4035 1302.4691 1309.2981 1343.1219 1343.8417 1371.4593 1371.8618 1379.0913 1391.4618 1424.4915 1430.5389 1439.9174 1448.9024 1455.5167 1459.8148 1465.8933 1471.7945 1478.0072 1481.3453 1488.7796 1558.8122 1592.6416 1606.4441 1627.5789 1645.6448 2765.1776 2839.3451 2859.9362 2974.9980 2979.2453 3008.5281 3029.2745 3030.6081 3041.7903 3084.9332 3085.0796 3088.1390 3105.0565 3111.6531 3128.8817 3147.9015 3149.8613 3154.6581 3488.8029 8.0732 2.8028 3.3443 2.5115 3.7453 4.3981 1.6972 4.9327 2.5456 3.1631 2.5333 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