Gaussian 09 GINC-KIMIK2123 CBGUSER 000030131 EM64L-G09RevD.01 1-May-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1902.inp" -scrdir="/scratch/" chk=000030131.chk nprocshared=8 mem=31GB #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 000030131 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 16 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 10 19 10 5 14 15 5 6 8 10 9 21 7 22 23 11 24 25 12 13 11 26 27 16 28 17 29 30 31 32 33 34 35 18 36 18 37 38 20 39 40 41 42 43 1.3634 1.4311 1.2235 1.4713 1.4594 1.4595 1.5722 1.5544 1.5404 1.5226 1.5111 1.0993 1.5363 1.0859 1.1009 1.4959 1.0963 1.097 1.3908 1.3908 1.3391 1.0873 1.0861 1.3949 1.0861 1.3949 1.0835 1.0913 1.1008 1.0912 1.0968 1.0956 1.0962 1.3947 1.086 1.3949 1.0862 1.0861 1.5138 1.0957 1.0956 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 14 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 22 6 6 6 11 11 24 4 4 12 5 5 11 1 1 2 7 7 9 8 8 16 8 8 17 3 3 3 30 30 31 3 3 3 33 33 34 12 12 18 13 13 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 14 15 15 6 8 10 8 10 10 4 9 21 9 21 21 7 22 23 22 23 23 11 24 25 24 25 25 12 13 13 11 26 26 2 4 4 9 27 27 16 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 115.4461 110.1357 110.1273 110.8071 109.0773 111.3072 109.0661 114.3212 106.2713 106.5435 111.9956 108.845 107.8267 113.0605 107.7786 107.084 113.2379 116.6073 109.7507 108.5235 105.6396 101.97 113.8196 108.8645 109.8787 109.2165 108.339 106.4633 119.701 119.7095 120.5895 123.7764 118.2622 117.9035 126.4164 109.5296 124.054 123.3734 117.48 119.1439 119.7073 121.5078 118.7846 119.695 123.4042 116.9004 118.3985 108.2894 111.0557 103.6845 112.528 101.0088 109.4094 114.1333 111.4196 106.9214 105.7529 108.7767 119.9979 120.0166 119.9854 120.0064 120.0434 119.9502 120.0038 119.999 119.9972 109.0139 109.4303 109.4427 109.7644 109.7625 109.4125 110.9701 110.5831 110.5787 108.8712 108.8641 106.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 10 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 5 5 6 6 8 8 3 3 4 4 21 21 4 4 4 22 22 22 23 23 23 6 6 24 24 25 25 4 4 13 13 4 4 12 12 5 5 26 26 8 8 28 28 8 8 29 29 12 12 36 36 13 13 37 37 1 1 1 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 4 20 39 40 4 9 21 4 9 21 30 31 32 30 31 32 33 34 35 33 34 35 3 9 21 3 9 21 3 9 21 7 22 23 7 22 23 7 22 23 12 13 12 13 12 13 1 2 1 2 1 2 11 26 11 26 11 26 11 24 25 11 24 25 11 24 25 9 27 9 27 9 27 16 28 16 28 17 29 17 29 7 27 7 27 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 43 0.0029 179.9753 179.9946 -59.9508 59.9349 -65.7469 60.0028 175.8407 171.7511 -62.4992 53.3386 -43.6339 -161.1465 88.8089 78.4668 -39.0458 -149.0903 -169.1523 71.1115 -52.5737 68.7421 -50.9941 -174.6794 79.8561 -43.5511 -161.7029 -47.2035 -170.6107 71.2375 -164.4729 72.1199 -46.0319 56.1092 -70.8884 173.8774 -178.5642 54.4381 -60.7961 -61.3428 171.6596 56.4254 -58.7984 121.186 177.058 -2.9576 59.9929 -120.0227 -179.7235 0.2498 -62.2641 117.7092 60.0299 -119.9969 -108.7391 74.0905 16.39 -160.7804 134.9459 -42.2245 -39.6746 -161.7509 82.017 91.4662 -30.6101 -146.8422 -159.8141 78.1096 -38.1225 10.09 -170.5077 131.9718 -48.6259 -112.4514 66.9509 179.9962 -0.211 0.0119 179.8047 -179.9894 0.2716 -0.0051 -179.7442 1.5208 -177.8721 178.7006 -0.6922 -0.013 179.9444 -179.8114 0.1459 -0.0006 -179.9322 179.7551 -0.1765 0.0073 179.9801 -179.9501 0.0228 -0.0004 -179.9733 179.9312 -0.0416 179.9988 -59.0749 59.0844 60.1506 -178.9232 -60.7638 -60.1391 60.7872 178.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12836 LenP2D= 41490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00298 0.00498 0.00548 0.00583 0.00797 0.00896 0.00937 0.01246 0.01295 0.01384 0.01519 0.01790 0.02009 0.02152 0.02157 0.02159 0.02160 0.02169 0.02180 0.02188 0.02200 0.02246 0.03137 0.03808 0.04379 0.04641 0.04735 0.05113 0.05468 0.05516 0.05576 0.05680 0.05822 0.05848 0.06406 0.06901 0.06959 0.07193 0.07570 0.07664 0.07900 0.08489 0.09186 0.09350 0.11103 0.11247 0.13099 0.13570 0.15502 0.15884 0.15917 0.15975 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16035 0.16097 0.16169 0.16541 0.18522 0.19284 0.19671 0.21663 0.21960 0.22006 0.22063 0.23081 0.23658 0.25098 0.25182 0.25403 0.26089 0.27545 0.28059 0.28639 0.29579 0.30849 0.31018 0.32278 0.32914 0.33424 0.33688 0.33800 0.34033 0.34086 0.34094 0.34140 0.34165 0.34177 0.34214 0.34235 0.34361 0.34524 0.34555 0.34737 0.35148 0.35253 0.35263 0.35271 0.35286 0.35384 0.35580 0.35725 0.36338 0.37021 0.38498 0.41545 0.42225 0.42832 0.46495 0.46559 0.47100 0.48316 0.52489 0.55100 0.92378 RFO step: Lambda=-1.00399153D-07. 1 2 3 0.00140267 0.00000120 0.00000000 0.00000081 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.63168 2.82806 2.37062 2.81786 2.78332 2.78666 2.99499 2.94235 2.93437 2.93935 2.88652 2.09507 2.91578 2.08757 2.08426 2.85970 2.09375 2.09771 2.68332 2.67638 2.56605 2.07729 2.07783 2.66329 2.06967 2.67391 2.06700 2.11029 2.08802 2.08614 2.08991 2.11335 2.08892 2.67434 2.07111 2.66731 2.07160 2.07113 2.88160 2.08807 2.08826 2.08884 2.08494 2.08558 2.02311 2.04260 1.97879 1.98085 1.94840 1.94128 1.86190 1.96931 1.91887 1.81635 1.99773 1.97303 1.82900 1.95109 1.83612 1.86128 1.97132 1.89282 1.91680 1.89724 1.90166 1.88186 1.95369 1.90826 1.91860 1.91868 1.91699 1.84446 2.08276 2.13553 2.06473 2.19134 2.00976 2.08206 2.13047 1.95548 2.19563 2.14248 2.05183 2.08876 2.11181 2.08591 2.08544 2.10926 2.10219 2.07173 1.99162 1.89645 1.92214 1.88702 1.89382 1.86866 1.90671 2.00193 1.91242 1.87444 1.88317 1.88149 2.09913 2.08873 2.09532 2.10015 2.08713 2.09590 2.08127 2.10108 2.10083 1.86303 1.89146 1.88465 1.96819 1.96629 1.88720 1.91510 1.93528 1.93800 1.89115 1.89043 1.89264 0.05134 -3.03258 -3.13876 -1.01433 1.02604 -1.17311 1.08789 3.10794 2.75245 -1.26973 0.75031 -1.00901 -3.11584 1.12565 1.34772 -0.75911 -2.80081 -2.90943 1.26870 -0.84978 0.98788 -1.11718 3.04753 1.64083 -0.63101 -2.64438 -0.57585 -2.84769 1.42213 -2.54577 1.46557 -0.54780 0.98381 -1.12028 3.11044 -3.09799 1.08111 -0.97136 -1.07898 3.10012 1.04765 -0.89865 2.26295 -3.10385 0.05775 1.09983 -2.02176 -2.72390 0.47797 -0.60841 2.59345 1.50515 -1.57617 -2.12931 1.02021 0.15525 -2.97842 2.15316 -0.98051 -0.80676 -2.93713 1.32870 1.29481 -0.83556 -2.85291 -2.94188 1.21094 -0.80642 0.31521 -2.84253 2.43961 -0.71813 -1.82116 1.30428 -3.12280 0.01174 -0.00040 3.13414 3.12693 -0.01283 0.00515 -3.13461 0.00917 -3.11595 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0.00001 0.00003 0.00002 0.00004 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00003 0.00002 0.00001 0.00012 0.00003 -0.00006 -0.00007 0.00007 0.00006 -0.00003 0.00035 -0.00026 0.00007 0.00005 0.00004 -0.00018 0.00003 -0.00002 0.00009 0.00002 0.00002 0.00008 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00012 0.00001 -0.00031 -0.00007 0.00026 -0.00002 -0.00014 -0.00009 0.00007 0.00005 -0.00002 0.00005 0.00010 -0.00002 -0.00020 0.00002 -0.00009 -0.00023 -0.00007 0.00025 0.00013 -0.00006 -0.00004 0.00018 -0.00002 0.00005 -0.00012 -0.00009 0.00012 -0.00003 0.00006 -0.00006 0.00000 -0.00004 0.00002 0.00002 -0.00007 0.00000 0.00007 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00006 -0.00003 0.00004 0.00006 -0.00007 0.00007 0.00002 -0.00008 0.00005 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 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0.00004 0.00001 0.00004 0.00011 0.00010 0.00012 0.00007 0.00005 0.00007 0.00003 0.00002 0.00003 2.63180 2.82808 2.37056 2.81778 2.78339 2.78672 2.99496 2.94270 2.93412 2.93942 2.88657 2.09511 2.91559 2.08760 2.08424 2.85978 2.09378 2.09772 2.68340 2.67635 2.56604 2.07730 2.07783 2.66326 2.06968 2.67392 2.06702 2.11032 2.08805 2.08609 2.08991 2.11337 2.08892 2.67438 2.07111 2.66731 2.07161 2.07113 2.88158 2.08807 2.08829 2.08886 2.08494 2.08558 2.02303 2.04248 1.97880 1.98053 1.94833 1.94154 1.86188 1.96917 1.91878 1.81641 1.99778 1.97301 1.82905 1.95119 1.83610 1.86108 1.97134 1.89273 1.91656 1.89716 1.90191 1.88199 1.95363 1.90822 1.91878 1.91867 1.91704 1.84434 2.08267 2.13565 2.06469 2.19139 2.00970 2.08206 2.13043 1.95549 2.19565 2.14242 2.05183 2.08883 2.11185 2.08589 2.08542 2.10927 2.10217 2.07175 1.99156 1.89642 1.92218 1.88707 1.89374 1.86874 1.90672 2.00185 1.91247 1.87445 1.88319 1.88148 2.09910 2.08875 2.09532 2.10017 2.08712 2.09589 2.08126 2.10110 2.10082 1.86297 1.89149 1.88463 1.96826 1.96627 1.88720 1.91514 1.93526 1.93799 1.89113 1.89041 1.89267 0.05133 -3.03256 -3.13764 -1.01314 1.02723 -1.17421 1.08697 3.10680 2.75197 -1.27003 0.74979 -1.01078 -3.11762 1.12377 1.34548 -0.76136 -2.80316 -2.90978 1.26838 -0.85007 0.98804 -1.11698 3.04775 1.64149 -0.63047 -2.64364 -0.57516 -2.84712 1.42289 -2.54527 1.46594 -0.54722 0.98376 -1.12019 3.11055 -3.09785 1.08139 -0.97105 -1.07890 3.10034 1.04790 -0.90079 2.26104 -3.10601 0.05582 1.09782 -2.02354 -2.72440 0.47749 -0.60906 2.59283 1.50432 -1.57697 -2.13006 1.01956 0.15465 -2.97892 2.15247 -0.98109 -0.80714 -2.93742 1.32847 1.29428 -0.83600 -2.85330 -2.94216 1.21075 -0.80655 0.31551 -2.84207 2.43980 -0.71778 -1.82109 1.30451 -3.12265 0.01195 -0.00046 3.13414 3.12686 -0.01292 0.00531 -3.13447 0.00941 -3.11587 -3.14051 0.01740 -0.00417 3.14065 -3.13878 0.00604 -0.00556 3.13937 3.13425 -0.00400 0.00396 -3.14014 -3.14087 -0.00178 0.00085 -3.13824 3.13909 0.00000 -3.12964 -1.04117 1.06424 1.07834 -3.11637 -1.01096 -1.06400 1.02447 3.12988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.006822 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700388e-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 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 10 19 10 5 14 15 5 6 8 10 9 21 7 22 23 11 24 25 12 13 11 26 27 16 28 17 29 30 31 32 33 34 35 18 36 18 37 38 20 39 40 41 42 43 1.3926 1.4965 1.2545 1.4911 1.4729 1.4746 1.5849 1.557 1.5528 1.5554 1.5275 1.1087 1.543 1.1047 1.1029 1.5133 1.108 1.1101 1.42 1.4163 1.3579 1.0993 1.0995 1.4094 1.0952 1.415 1.0938 1.1167 1.1049 1.1039 1.1059 1.1183 1.1054 1.4152 1.096 1.4115 1.0962 1.096 1.5249 1.105 1.1051 1.1054 1.1033 1.1036 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 14 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 22 6 6 6 11 11 24 4 4 12 5 5 11 1 1 2 7 7 9 8 8 16 8 8 17 3 3 3 30 30 31 3 3 3 33 33 34 12 12 18 13 13 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 14 15 15 6 8 10 8 10 10 4 9 21 9 21 21 7 22 23 22 23 23 11 24 25 24 25 25 12 13 13 11 26 26 2 4 4 9 27 27 16 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 115.9158 117.0323 113.3761 113.4941 111.6351 111.227 106.6791 112.8332 109.9431 104.0691 114.4613 113.0464 104.7937 111.7892 105.2017 106.6436 112.9486 108.4507 109.8243 108.7036 108.9572 107.8227 111.9383 109.3354 109.9278 109.9325 109.8355 105.6796 119.3335 122.3567 118.3002 125.5545 115.1507 119.2933 122.0669 112.0406 125.8002 122.7553 117.561 119.6773 120.9977 119.5139 119.4871 120.8519 120.4466 118.7015 114.1112 108.6583 110.1307 108.1181 108.5076 107.0666 109.2461 114.7023 109.5734 107.3978 107.8977 107.8014 120.2714 119.6753 120.053 120.3297 119.5839 120.0861 119.2479 120.3831 120.3689 106.7439 108.3726 107.9825 112.769 112.6601 108.1287 109.7274 110.8836 111.039 108.3549 108.3138 108.4403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 10 10 10 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 5 5 6 6 8 8 3 3 4 4 21 21 4 4 4 22 22 22 23 23 23 6 6 24 24 25 25 4 4 13 13 4 4 12 12 5 5 26 26 8 8 28 28 8 8 29 29 12 12 36 36 13 13 37 37 1 1 1 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 10 10 19 19 19 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 4 20 39 40 4 9 21 4 9 21 30 31 32 30 31 32 33 34 35 33 34 35 3 9 21 3 9 21 3 9 21 7 22 23 7 22 23 7 22 23 12 13 12 13 12 13 1 2 1 2 1 2 11 26 11 26 11 26 11 24 25 11 24 25 11 24 25 9 27 9 27 9 27 16 28 16 28 17 29 17 29 7 27 7 27 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 2.9413 -173.7539 -179.8374 -58.1167 58.7878 -67.2143 62.3318 178.0716 157.7039 -72.75 42.9898 -57.812 -178.5243 64.4949 77.2187 -43.4935 -160.4744 -166.698 72.691 -48.6887 56.6013 -64.0098 174.6106 94.0129 -36.1544 -151.5118 -32.9935 -163.1608 81.4818 -145.8618 83.9708 -31.3865 56.368 -64.1874 178.2148 -177.5018 61.9428 -55.655 -61.8208 177.6237 60.026 -51.4887 129.6575 -177.8375 3.3087 63.0157 -115.8381 -156.0677 27.3854 -34.8591 148.594 86.2388 -90.308 -122.0004 58.4537 8.8952 -170.6506 123.3669 -56.1789 -46.2238 -168.2849 76.129 74.1872 -47.8739 -163.4599 -168.5573 69.3816 -46.2044 18.0604 -162.8647 139.7792 -41.146 -104.3451 74.7298 -178.9235 0.6729 -0.0232 179.5732 179.16 -0.7351 0.2949 -179.6001 0.5251 -178.5309 -179.9463 0.9977 -0.2353 179.9504 -179.8317 0.3539 -0.3108 179.8808 179.586 -0.2224 0.2213 -179.9199 -179.965 -0.1063 0.0485 -179.8103 179.8559 -0.0028 -179.3219 -59.6605 60.9696 61.7807 -178.5579 -57.9278 -60.9647 58.6967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310118 0.000000 4.863365 4.197297 0.000000 2.359073 2.429357 2.523693 0.000000 3.726639 2.761991 1.471259 1.572182 0.000000 2.814217 3.412832 3.199452 1.554357 2.546609 0.000000 3.487131 3.503762 3.861574 2.580846 3.002277 1.536343 0.000000 2.788855 3.421676 2.908344 1.540362 2.569909 2.600175 3.966939 0.000000 4.356669 3.072482 2.425721 2.572195 1.511063 2.875864 2.496952 3.917702 0.000000 1.363430 1.223536 3.818691 1.522603 2.520713 2.461820 2.973790 2.454931 3.139844 0.000000 4.260322 3.384648 3.410399 2.913234 2.515266 2.540519 1.495868 4.407132 1.339136 3.305672 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4.124697 4.483616 4.107310 5.342802 2.363014 5.174348 4.441632 4.786453 6.633828 7.242917 5.355741 5.645012 5.895158 0.000000 2.398214 4.211236 7.247367 4.740768 6.118183 4.910663 5.389790 4.883144 6.635356 3.659112 6.338178 5.280712 5.198622 7.583715 8.466352 5.928281 5.855347 6.192280 1.513815 0.000000 3.911855 2.492499 2.088893 2.176189 1.099345 3.465607 3.879741 2.877120 2.113740 2.619191 3.262617 2.903748 4.157478 3.342173 2.568420 4.201839 5.148464 5.166426 4.876987 6.214420 0.000000 3.773865 4.410350 3.097137 2.259897 2.954912 1.085906 2.144662 2.912717 3.312300 3.460462 3.030247 4.258733 2.800859 2.367436 4.431156 5.216529 4.113420 5.157847 5.126859 5.785624 3.985595 0.000000 2.437513 3.752976 4.188710 2.187334 3.506759 1.100871 2.117587 2.860442 3.890699 2.659207 3.414654 4.162224 2.841428 3.889670 5.561354 5.139904 4.143508 5.132312 3.670012 4.159456 4.302878 1.699111 0.000000 4.380735 4.596541 4.452288 3.492991 3.864072 2.156717 1.096310 4.738033 3.255195 4.024560 2.125806 5.980505 4.928940 3.753631 5.436229 7.145914 6.292251 7.278488 5.359911 6.090255 4.829044 2.301427 2.555866 0.000000 3.121336 3.260948 4.727832 3.009749 3.644996 2.170234 1.097003 4.382102 3.141460 2.841494 2.115103 5.442032 4.884744 4.549398 5.739240 6.694718 6.250160 7.038682 3.826728 4.698330 4.330756 2.997504 2.309634 1.756980 0.000000 5.276277 3.648386 2.894909 3.550294 2.240848 3.961443 3.466581 4.793735 1.087284 3.988254 2.082849 5.239795 5.812009 3.440815 2.761055 6.547287 7.013509 7.330249 6.146545 7.515374 2.459285 4.338062 4.975881 4.129149 4.034097 0.000000 5.134187 4.115742 4.305827 3.987415 3.491812 3.525130 2.217337 5.490937 2.095118 4.220780 1.086096 6.360190 6.212328 4.138961 4.696880 7.705435 7.583805 8.240364 5.887389 7.045517 4.126458 3.946014 4.305019 2.498211 2.590934 2.376962 0.000000 3.552597 3.119145 3.488206 2.752661 2.954517 4.276457 5.257481 2.166321 4.323133 2.865865 5.204935 1.086115 3.408377 4.669630 4.247063 2.141084 3.875581 3.391745 4.393394 5.448076 2.387823 4.796070 4.664878 6.225785 5.512179 4.838136 6.189084 0.000000 3.667619 5.011958 3.913289 2.784698 3.939939 2.499174 3.995847 2.183515 4.913165 3.840101 4.936871 3.417772 1.083499 3.585502 5.354369 3.872232 2.118301 3.375956 5.019838 5.318345 4.667577 2.176718 2.315804 4.304128 4.516706 5.924810 5.949951 4.334468 0.000000 5.387205 5.034607 2.199043 3.251621 2.661742 2.798195 2.920810 4.094720 2.488647 4.536888 2.632947 5.090564 4.376385 1.091342 2.914371 6.126946 5.547755 6.322211 6.678540 7.648632 3.685048 2.299236 3.810106 2.981329 4.006142 3.092578 3.290144 5.333370 4.071678 0.000000 6.348098 6.031390 2.085594 4.047334 3.327910 3.980086 4.517224 4.332549 3.678959 5.499446 4.221087 5.082599 4.453956 1.100756 2.477168 5.832142 5.293162 5.924966 7.715931 8.650579 4.134309 3.309186 4.914104 4.621548 5.581888 4.064028 4.902293 5.418609 4.334734 1.723684 0.000000 5.026971 5.244709 2.113004 2.929352 2.906252 2.669316 3.634068 3.061806 3.576932 4.439313 3.873828 4.108574 2.927443 1.091198 3.301305 4.859644 3.912170 4.777846 6.444201 7.210710 3.854789 1.881937 3.430955 3.801683 4.621491 4.349929 4.769928 4.674725 2.662925 1.815011 1.691484 0.000000 6.899337 5.961516 2.096874 4.597105 3.348911 5.240908 5.736815 4.748118 3.895177 5.792221 4.995043 4.870585 5.349631 2.719279 1.096766 5.569248 5.992509 6.091716 8.123789 9.276258 3.528220 4.966505 6.244117 6.182943 6.654716 3.807099 5.639423 4.826690 5.678325 3.393682 2.359270 3.488003 0.000000 6.510685 5.244840 2.153562 4.282934 2.799920 4.748741 4.776652 4.990922 2.644034 5.279278 3.709262 5.320886 5.776820 2.651101 1.095553 6.346136 6.732840 6.984386 7.631141 8.897498 3.080023 4.655986 5.840494 5.218328 5.647386 2.271783 4.143804 5.105668 5.951268 2.755937 2.659985 3.708435 1.761416 0.000000 6.122740 4.745222 2.121429 4.052440 2.614320 5.048529 5.407724 4.401611 3.174644 4.874294 4.486217 4.268834 5.399678 3.366152 1.096249 5.187656 6.151658 6.059738 7.160417 8.459054 2.293995 5.145136 6.040422 6.105035 6.124205 2.908835 5.128222 3.858533 5.890399 3.873238 3.542846 4.175521 1.748570 1.781896 0.000000 5.175598 5.446892 5.110560 4.688833 5.095076 5.984623 7.261443 3.393948 6.577574 4.977770 7.427596 2.154240 3.875930 6.100942 5.835847 1.086044 3.400004 2.153811 5.927656 6.519825 4.691852 6.242046 6.145639 8.105364 7.562287 7.114828 8.466275 2.461162 4.958173 6.993759 6.614325 5.804077 6.014026 6.868676 5.500482 0.000000 5.238923 6.684672 5.391430 4.689361 5.699559 4.864870 6.391119 3.394197 6.954242 5.572951 7.219725 3.875843 2.154662 5.306695 6.663214 3.399892 1.086198 2.153670 6.387439 6.401654 6.144968 4.545944 4.617728 6.730839 6.852854 7.866018 8.269310 4.961758 2.429037 6.074169 5.752624 4.348843 6.699149 7.495502 7.049998 4.296491 0.000000 5.852223 6.870176 5.883740 5.407873 6.155848 6.211801 7.709770 3.867511 7.628037 6.020985 8.233804 3.400066 3.400228 6.361741 6.876577 2.153982 2.154068 1.086076 6.777392 6.942779 6.171207 6.154614 6.134357 8.312448 8.098727 8.363192 9.319142 4.285338 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4.941438 6.470827 3.449799 7.055393 5.585569 7.308741 3.911530 2.176116 5.401395 6.849972 3.435487 1.096242 2.178388 6.635634 6.933967 6.349447 4.700526 4.559156 6.826471 6.899449 7.948925 8.351863 5.006729 2.481488 6.242827 5.647652 4.446019 6.849733 7.755226 7.164530 4.345637 0.000000 6.378636 6.491983 5.842382 5.502302 6.247771 6.297801 7.802081 3.950031 7.709910 6.045902 8.329264 3.443741 3.446515 6.085687 6.692429 2.184711 2.181208 1.095993 7.171393 7.788489 6.359988 6.219126 6.143238 8.424246 8.159004 8.421738 9.421922 4.343249 4.335983 7.138922 6.116123 5.464696 6.517010 7.766845 6.717756 2.518401 2.515126 0.000000 2.122028 2.646740 6.411167 4.175503 5.008815 4.584206 4.464419 4.976667 5.219965 2.701952 5.005765 5.371053 5.794168 7.291138 7.256369 6.441104 6.804948 7.096511 1.104959 2.202356 4.737209 5.683126 4.416983 5.316676 3.584235 5.957457 5.604249 5.134931 5.912260 7.506299 8.287271 7.075290 8.196430 7.644329 6.879575 6.982781 7.570865 8.032041 0.000000 2.117056 2.687522 6.347310 4.104013 5.171224 4.795944 5.230263 4.321311 5.858014 2.700714 5.892786 4.464519 5.012942 7.259257 7.255783 5.249734 5.730228 5.841267 1.105061 2.201092 4.845514 5.803797 4.464088 6.116539 4.580609 6.663305 6.706928 4.380851 5.344295 7.721907 8.142945 6.913015 8.037772 7.880490 6.831120 5.720784 6.488862 6.661606 1.789401 0.000000 3.397541 4.858617 8.342552 5.840174 7.058407 5.914833 6.005394 6.244477 7.392077 4.580961 6.977891 6.732168 6.578517 9.017193 9.385751 7.467365 7.335909 7.754819 2.164483 1.105369 6.947783 6.948885 5.277850 6.578632 5.082605 8.265465 7.578906 6.805202 6.541353 9.293814 9.997343 8.538556 10.228156 9.882060 9.086749 8.051964 7.831515 8.519321 2.554737 2.547996 0.000000 2.672685 4.652954 7.466110 4.909876 6.352067 4.847412 5.298132 5.059165 6.871882 3.994223 6.477640 5.720784 5.101338 7.952914 8.673708 6.341145 5.794326 6.382062 2.177610 1.103305 6.442020 5.761909 4.017847 5.801886 4.598728 7.866809 7.231642 6.057451 4.981728 8.305892 8.886978 7.316120 9.410035 9.261564 8.525155 7.069308 6.174474 7.132044 3.115018 2.550312 1.790868 0.000000 2.686093 4.635281 7.531476 4.981045 6.230998 4.651236 4.556106 5.639985 6.347122 4.003774 5.693529 6.461995 5.882309 7.994359 8.684258 7.366070 6.869379 7.556850 2.179820 1.103639 6.369659 5.653864 3.979185 4.964139 3.618781 7.288198 6.232690 6.631052 5.599259 8.118393 9.031677 7.482476 9.556255 9.071561 8.572822 8.131546 7.313704 8.434657 2.549721 3.115963 1.790675 1.790426 0.000000 0.3841825 0.3326093 0.2296607 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12769 LenP2D= 41050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.173686798103 -865.227666315439 -0.053979517335 -865.451020244097 -0.223353928658 -864.479073366027 0.971946878070 -865.480341511497 -1.001268145470 -865.581432502539 -0.101090991042 -865.583339784436 -0.001907281897 -865.583705187586 -0.000365403150 -865.583760789065 -0.000055601479 -865.583764593945 -0.000003804880 -865.583621641677 0.000142952268 -865.583623005389 -0.000001363711 -865.583622542126 0.000000463262 -865.583623240854 -0.000000698728 -865.583623279824 -0.000000038969 -865.583623282043 -0.000000002219 -865.583623282451 -0.000000000408 -865.583623282529 -0.000000000079 -865.583623282523 0.000000000007 -865.583623283 19 8.624929646143e+02 -5.370711491915e+03 1.965529692710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70015690e-01 -2.84821992e-01 6.33668051e-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 43 8 8 7 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 1 1 1 1 0.003816089 0.006261478 0.013131577 -0.003063423 -0.025189709 -0.036700752 0.001429001 -0.001044655 0.003391987 -0.013222254 0.008420086 0.007373325 0.007491129 -0.010479699 -0.004526820 0.015696941 -0.016457295 0.012731304 -0.000412029 0.001054017 -0.002704368 -0.024378904 -0.020765215 0.009773587 0.007313177 -0.009393397 -0.011672013 -0.013563825 0.028215458 0.021644664 -0.004680575 -0.005188461 0.006892234 0.003586188 0.003374092 -0.010910636 0.005842503 0.007251899 0.010327116 -0.010335729 0.044262451 0.014434957 -0.003866359 0.016562974 -0.007595193 0.002585105 0.002094102 -0.009782100 0.004322155 0.005024473 0.006870626 0.009229697 0.010791345 0.001158080 0.019746692 -0.021931472 -0.007925185 0.000666915 0.005941771 0.007123255 0.002959152 0.001735903 -0.004116635 -0.004758203 0.010180118 -0.004640305 0.007561962 -0.000558014 -0.002797584 -0.001889759 -0.002750924 0.007364067 0.004008809 -0.008523619 -0.000056339 -0.003027877 0.002769610 -0.006221115 -0.006622895 -0.006333616 0.001753500 -0.004017286 -0.004191608 -0.004950684 -0.004631766 -0.006089600 0.003271385 -0.000339556 -0.013631501 0.000018751 -0.005179686 0.006044206 -0.003362466 0.007272767 -0.005238301 0.003871025 -0.001266910 0.006105413 0.002563767 -0.010103348 -0.006512218 -0.000173635 0.003445641 -0.003483541 -0.004834535 0.002208668 0.002575617 -0.005944721 0.002228416 0.002771907 0.005862870 0.004552705 0.005365166 -0.000116486 -0.005319505 -0.004942423 -0.004329885 -0.001664040 -0.000156214 -0.008001281 0.002966157 -0.005039241 -0.003029221 0.004571131 0.004335716 -0.000915315 -0.001157071 -0.003237080 0.005749195 0.044262451 0.009803831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.617045395555 -865.617058380697 -0.000012985142 -865.617058182932 0.000000197765 -865.617058444107 -0.000000261175 -865.617058460379 -0.000000016271 -865.617058463643 -0.000000003264 -865.617058464043 -0.000000000400 -865.617058464071 -0.000000000028 -865.617058464064 0.000000000007 -865.617058464 9 8.611569314269e+02 -5.306703662039e+03 1.934406493971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801977 -18.755867 -13.980670 -10.022249 -9.954905 -9.931118 -9.926124 -9.911757 -9.905056 -9.899266 -9.898243 -9.897798 -9.896667 -9.896157 -9.895961 -9.895700 -9.894823 -9.893112 -9.892896 -9.889721 -1.004441 -0.925146 -0.830220 -0.775151 -0.749701 -0.708457 -0.693765 -0.670428 -0.662373 -0.647364 -0.629297 -0.599079 -0.573491 -0.562263 -0.536109 -0.524479 -0.516855 -0.500129 -0.463689 -0.462367 -0.438615 -0.433707 -0.421893 -0.412242 -0.401439 -0.396548 -0.393383 -0.389815 -0.379660 -0.379289 -0.367787 -0.364786 -0.356558 -0.352466 -0.349467 -0.342811 -0.339219 -0.327218 -0.324056 -0.317030 -0.315245 -0.310226 -0.304017 -0.300346 -0.297474 -0.289512 -0.275042 -0.266175 -0.253916 -0.227549 -0.216744 -0.212684 -0.206719 -0.148184 -0.050378 -0.028461 -0.018334 -0.013615 0.047867 0.079460 0.084082 0.093743 0.100176 0.105479 0.106256 0.108372 0.118102 0.121096 0.126262 0.129593 0.135813 0.137606 0.144279 0.151561 0.155728 0.157410 0.162979 0.164153 0.165599 0.174125 0.176542 0.178005 0.185395 0.188294 0.191604 0.192136 0.196426 0.202160 0.211670 0.215470 0.223704 0.226415 0.232441 0.242749 0.251628 0.257219 0.261338 0.267691 0.270104 0.273947 0.277628 0.280757 0.290273 0.293476 0.303060 0.308345 0.310752 0.320484 0.322994 0.332836 0.343726 0.353952 0.358692 0.360528 0.363118 0.373895 0.377712 0.382481 0.384924 0.393982 0.399302 0.406669 0.411723 0.415466 0.423320 0.431611 0.432303 0.444051 0.451148 0.454804 0.461278 0.471263 0.479196 0.485092 0.502573 0.506193 0.510060 0.523678 0.539062 0.552032 0.580311 0.586094 0.591240 0.604143 0.607544 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13240 0.85924 0.95005 0.90593 1.09507 1.13206 1.18782 0.28870 0.32568 0.38871 1.13252 0.85915 0.97274 0.86650 1.17632 1.15352 1.05098 0.41586 0.40717 0.21402 1.15933 0.83098 0.82405 0.74142 1.11982 0.99548 0.90884 0.29188 0.19555 0.01377 1.17435 0.81366 0.71436 0.66422 0.85441 0.85566 0.87312 0.03119 -0.00785 -0.02954 1.17437 0.81395 0.72366 0.66239 0.84931 0.79979 0.94064 0.01148 -0.01219 0.18220 1.17425 0.81412 0.71802 0.68413 0.92458 0.88380 0.86202 0.17968 0.11947 0.15471 1.17425 0.81418 0.72168 0.66776 0.88205 0.88978 0.90752 0.09181 0.15453 0.17504 1.17441 0.81377 0.75043 0.44738 0.81206 0.83743 0.92214 0.08893 -0.03783 -0.23523 1.17443 0.81406 0.74897 0.52240 0.88621 0.85001 0.85285 0.14144 0.08350 0.13846 1.17467 0.81374 0.79989 0.30999 0.78000 0.78459 0.85628 0.10640 0.11849 0.06486 1.17446 0.81413 0.75153 0.52568 0.87266 0.86897 0.83654 0.09405 0.14331 0.12036 1.17438 0.81397 0.75433 0.55278 0.81664 0.86598 0.93231 0.13706 0.09289 0.18551 1.17436 0.81400 0.74896 0.57066 0.81978 0.87106 0.92931 0.15805 0.10942 0.21196 1.17427 0.81432 0.73154 0.70398 0.93144 0.92591 0.82532 0.21289 0.20266 0.11344 1.17429 0.81431 0.73411 0.68850 0.88445 0.93013 0.85993 0.17169 0.22574 0.15234 1.17440 0.81411 0.75288 0.53657 0.81587 0.86658 0.92645 0.16026 0.12249 0.09728 1.17440 0.81410 0.75222 0.53538 0.81788 0.86297 0.92600 0.18653 0.10272 0.07912 1.17442 0.81415 0.75460 0.53965 0.82098 0.87397 0.90828 0.20668 0.17744 -0.02435 1.17444 0.81420 0.75050 0.60246 0.84153 0.85444 0.87864 0.09696 0.11836 0.09413 1.17422 0.81436 0.72604 0.68319 0.90490 0.91806 0.89772 0.18417 0.20346 0.17089 0.51066 0.22633 0.51602 0.26357 0.51316 0.25727 0.51207 0.27896 0.50902 0.25837 0.51625 0.27431 0.51562 0.28228 0.51598 0.24756 0.51998 0.23300 0.50884 0.28490 0.51313 0.27675 0.51612 0.24466 0.51311 0.26377 0.51139 0.29442 0.51369 0.26176 0.51667 0.26072 0.51678 0.26255 0.51634 0.25875 0.51284 0.25832 0.51273 0.25738 0.50730 0.28036 0.50849 0.25797 0.50897 0.26503 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 43 O O N 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 H H H H -0.265677 -0.248774 -0.081122 0.056432 -0.145577 -0.514779 -0.478599 0.426526 -0.212318 0.191104 -0.201703 -0.325854 -0.407569 -0.635756 -0.635502 -0.266887 -0.251330 -0.245818 -0.225648 -0.677010 0.263003 0.220409 0.229576 0.208966 0.232612 0.209447 0.202103 0.236458 0.247021 0.206262 0.210121 0.239217 0.223129 0.194188 0.224553 0.222610 0.220668 0.224907 0.228835 0.229891 0.212344 0.233537 0.226001 0.00000 1.14469040e-01 -3.44876471e-01 5.95920043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2910 -0.8766 1.5147 1.7741 -111.4055 -111.4556 -118.7500 -3.5764 0.3333 -3.5364 2.4649 2.4148 -4.8796 -3.5764 0.3333 -3.5364 13.7747 -20.8932 -2.7248 35.2770 -8.2985 -15.2669 6.1199 16.4690 -6.1838 10.3112 -2997.7145 -3070.3676 -997.2855 78.9250 -1.5038 112.1031 43.1980 -1.0543 22.4269 -889.3238 -658.7551 -685.3336 33.4071 -33.1146 60.8956 0 -865.6170585 3.539E-9 3.633E-5 1.8325633,1.7953244,-3.6278877,-2.6589832,0.2478037,-2.629207 C01 [X(C17H23N1O2)] 0.114469 -0.3448765 0.59592 @ 0.000064048 -0.000015999 0.000099103 0.000016113 0.000012307 0.000101985 0.000041172 -0.000038390 -0.000024569 0.000040705 0.000121181 -0.000133976 0.000021853 0.000044058 0.000036236 -0.000067209 -0.000097039 0.000097504 0.000077196 0.000064077 -0.000006786 -0.000031276 -0.000068876 0.000098314 -0.000005675 -0.000041292 0.000032851 -0.000083077 0.000017953 -0.000167590 -0.000046750 -0.000012578 -0.000027619 0.000012155 0.000012130 -0.000034665 -0.000011077 -0.000012069 -0.000024397 -0.000005564 -0.000023988 0.000030212 -0.000017463 -0.000003741 0.000012003 -0.000017125 -0.000011133 -0.000029438 0.000009991 0.000018104 -0.000007006 -0.000001350 0.000010662 0.000015654 0.000007397 -0.000020496 -0.000041557 -0.000002220 0.000008315 -0.000003309 -0.000011870 -0.000024034 -0.000010348 -0.000003831 0.000020054 -0.000003973 0.000018981 0.000013426 -0.000015111 0.000006276 -0.000009246 0.000009475 0.000005569 -0.000013113 0.000008366 -0.000003072 0.000003165 -0.000007143 0.000004832 -0.000002113 0.000006891 -0.000005593 0.000004267 0.000001173 -0.000002039 0.000002829 0.000005939 -0.000003277 -0.000005810 -0.000009151 -0.000008678 0.000015525 0.000002498 -0.000003418 -0.000005582 0.000001325 -0.000009005 -0.000000186 -0.000007733 -0.000006440 -0.000010573 0.000002267 -0.000008175 -0.000003805 -0.000009211 -0.000002630 0.000003228 -0.000004659 -0.000003825 0.000008686 0.000001799 -0.000005371 0.000007518 -0.000002207 0.000003420 0.000005542 -0.000000302 0.000010935 0.000009182 0.000001356 0.000012254 0.000003652 0.000000987 0.000006816 0.000011638 0.000001178 0.000006294 0.000002564 0.000003635 250.18739999999985 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030131 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3377.inp" -scrdir="/scratch/" chk=000030131-Freq.chk nprocshared=8 mem=31GB #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 000030131 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 16 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000581 0.000094 0.091661 0.026320 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.332589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.5231758294 246 572 246 74 74 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 43 43 43 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 0 250.18739999999985 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316927 0.000000 4.979141 4.104562 0.000000 2.446334 2.505180 2.586992 0.000000 3.737576 2.850833 1.491144 1.584881 0.000000 2.741425 3.697818 3.452588 1.557022 2.599196 0.000000 3.188460 4.003917 4.158653 2.584277 3.065025 1.542964 0.000000 3.116001 3.229839 2.878280 1.552802 2.589426 2.590738 3.969138 0.000000 4.253054 3.551191 2.517942 2.577259 1.527480 2.867437 2.521411 3.924666 0.000000 1.392628 1.254478 3.798166 1.555438 2.519188 2.548691 3.070216 2.450480 3.246385 0.000000 4.066360 4.025782 3.622770 2.935108 2.566949 2.532880 1.513287 4.424515 1.357895 3.466750 0.000000 3.876709 3.263782 3.118619 2.566671 3.066363 3.908883 5.145987 1.419954 4.570068 3.002095 5.349389 0.000000 3.749687 4.488742 3.827168 2.602120 3.767074 2.925711 4.463392 1.416281 4.941447 3.537131 5.211182 2.434947 0.000000 5.625646 5.259867 1.472869 3.204819 2.527692 3.458218 4.207724 3.401606 3.097379 4.677992 3.837977 3.995215 3.853858 0.000000 6.116001 4.776013 1.474637 3.872131 2.478499 4.826383 5.298944 4.158860 3.135414 4.810067 4.430600 4.010883 5.187858 2.464875 0.000000 4.955000 4.520074 4.175474 3.874247 4.406598 5.052091 6.408303 2.462478 5.922979 4.287486 6.698536 1.409350 2.817490 4.852153 4.937597 0.000000 4.862267 5.476584 4.728733 3.901413 4.922867 4.339140 5.877897 2.462391 6.217236 4.683346 6.592218 2.815325 1.414970 4.734967 5.934089 2.438649 0.000000 5.382006 5.497196 4.881696 4.406363 5.189906 5.233745 6.725038 2.854039 6.640322 4.994990 7.240868 2.449472 2.451835 5.180674 5.833445 1.415199 1.411481 0.000000 1.496543 2.728115 6.242120 3.829856 4.947098 4.215638 4.427795 4.365037 5.393687 2.449650 5.201961 4.818334 5.006533 7.032016 7.233516 5.764464 5.929454 6.270650 0.000000 2.424825 4.218584 7.402455 4.854148 6.145358 4.838279 5.005177 5.291925 6.495761 3.719378 6.058757 5.922634 5.586466 7.995256 8.518769 6.722506 6.434776 6.962470 1.524876 0.000000 3.832753 2.270641 2.072895 2.159275 1.108664 3.458632 3.833317 2.953619 2.128945 2.456584 3.252798 2.967538 4.312276 3.413595 2.534747 4.312679 5.331825 5.340185 4.786188 6.149532 0.000000 3.795628 4.586048 3.235455 2.175638 2.851151 1.104692 2.166623 2.834005 3.116038 3.498238 2.886018 4.164106 2.880552 2.789330 4.644717 5.173837 4.211023 5.200579 5.284539 5.857974 3.879960 0.000000 2.440486 4.034732 4.385910 2.192170 3.553864 1.102943 2.168623 2.805085 3.920611 2.785335 3.465989 4.169197 2.762990 4.359443 5.798197 5.150454 4.099227 5.130741 3.849472 4.173919 4.287046 1.784005 0.000000 4.043803 5.098340 4.894757 3.524072 3.997891 2.177242 1.107967 4.759640 3.331636 4.117127 2.158895 6.033755 4.997913 4.639504 6.048159 7.220646 6.383377 7.378010 5.244870 5.575003 4.858782 2.417904 2.560740 0.000000 2.668387 3.728615 4.920646 2.969886 3.632775 2.186440 1.110058 4.352555 3.142308 2.872727 2.159230 5.446454 4.902713 5.176342 6.008317 6.718445 6.290460 7.087206 3.655252 4.147354 4.158301 3.075005 2.422195 1.767655 0.000000 5.225038 4.178315 2.844717 3.566136 2.229076 3.956895 3.513893 4.798532 1.099254 4.133056 2.124360 5.238793 5.875911 3.485421 2.921560 6.558781 7.081118 7.382753 6.252786 7.427308 2.507608 4.106833 5.018324 4.220407 4.081433 0.000000 4.942137 4.881116 4.508073 4.030541 3.552083 3.523799 2.244725 5.523864 2.128693 4.435260 1.099540 6.426954 6.281438 4.632583 5.117384 7.783305 7.667188 8.335395 5.942309 6.720143 4.138651 3.798511 4.375197 2.502957 2.694094 2.440195 0.000000 3.999414 2.726697 3.024969 2.749576 2.823925 4.272464 5.265120 2.178999 4.283012 2.881550 5.218234 1.095222 3.429615 4.219901 3.603660 2.169179 3.910510 3.437819 4.782496 6.076154 2.345240 4.642269 4.685524 6.254181 5.493898 4.795162 6.238082 0.000000 3.792144 4.949993 4.245174 2.825791 4.078995 2.525947 4.023519 2.184554 4.981809 3.828789 4.981984 3.435035 1.093808 3.988876 5.692508 3.911064 2.164513 3.432338 5.127814 5.489775 4.805039 2.349484 2.159121 4.348257 4.508441 5.984924 5.987147 4.346290 0.000000 5.938787 5.665398 2.181793 3.638660 2.855878 3.544545 3.912933 4.195027 2.833700 5.057929 3.361941 4.933617 4.630408 1.116719 2.931369 5.894468 5.642302 6.210917 7.352516 8.261747 3.821016 2.824752 4.526114 4.173480 4.960754 3.113994 3.959145 5.079954 4.555092 0.000000 6.613666 6.128114 2.105119 4.180665 3.451171 4.513202 5.306586 4.102574 4.069989 5.630251 4.888241 4.458961 4.433544 1.104933 2.588295 5.071767 5.046474 5.344755 8.000531 8.983113 4.176881 3.780435 5.351031 5.690304 6.280984 4.274760 5.617245 4.697302 4.660731 1.798712 0.000000 5.212005 5.264816 2.123020 2.923979 2.838392 2.943529 3.985452 2.877905 3.551701 4.475121 4.028847 3.729780 2.982519 1.103939 3.391529 4.484260 3.882521 4.554681 6.670223 7.482998 3.797337 2.128450 3.657633 4.335201 4.938329 4.193259 4.915578 4.220331 2.987522 1.802330 1.776380 0.000000 6.943803 5.671148 2.114897 4.633866 3.413818 5.558986 6.185928 4.612268 4.163239 5.668962 5.405369 4.328806 5.468352 2.692440 1.105933 4.978821 5.995215 5.784253 8.088825 9.347570 3.507477 5.227473 6.476758 6.866936 6.954488 3.963061 6.093425 4.047103 6.030838 3.301076 2.343286 3.589275 0.000000 6.632130 5.301682 2.191712 4.444583 2.915047 5.181307 5.356887 5.008112 3.002259 5.350407 4.244616 5.020303 6.018657 2.837373 1.118338 6.021923 6.877237 6.885744 7.744268 9.015973 3.047048 4.971657 6.234445 6.017594 6.099114 2.447680 4.714419 4.579207 6.384994 2.876888 2.985434 3.889190 1.792593 0.000000 5.982976 4.298775 2.118651 4.000915 2.648219 5.197061 5.642721 4.265587 3.422189 4.607488 4.773195 3.834178 5.466721 3.409681 1.105410 4.773517 6.163660 5.875735 6.923654 8.308640 2.217303 5.227928 6.109920 6.520607 6.181623 3.167586 5.471646 3.156714 6.095827 3.920883 3.605180 4.204249 1.787852 1.796797 0.000000 5.732349 4.974514 4.770143 4.738201 5.066576 6.030047 7.314558 3.450519 6.589805 4.988663 7.480185 2.171839 3.913440 5.583420 5.255025 1.095984 3.434432 2.181167 6.373341 7.406460 4.775920 6.180987 6.174705 8.180286 7.585996 7.106456 8.542321 2.491060 5.007042 6.645080 5.687173 5.360637 5.199547 6.362653 4.923130 0.000000 5.587235 6.462770 5.615369 4.776695 5.851922 4.941438 6.470828 3.449800 7.055393 5.585569 7.308741 3.911531 2.176116 5.401395 6.849973 3.435486 1.096242 2.178388 6.635634 6.933967 6.349448 4.700527 4.559157 6.826472 6.899450 7.948926 8.351864 5.006729 2.481489 6.242827 5.647652 4.446019 6.849733 7.755226 7.164530 4.345637 0.000000 6.378636 6.491983 5.842382 5.502302 6.247771 6.297801 7.802081 3.950032 7.709910 6.045902 8.329264 3.443741 3.446515 6.085687 6.692430 2.184711 2.181208 1.095992 7.171393 7.788488 6.359988 6.219126 6.143239 8.424246 8.159005 8.421739 9.421921 4.343249 4.335983 7.138922 6.116122 5.464696 6.517010 7.766845 6.717756 2.518401 2.515125 0.000000 2.122028 2.646740 6.411166 4.175503 5.008815 4.584207 4.464420 4.976666 5.219965 2.701952 5.005765 5.371053 5.794168 7.291137 7.256369 6.441103 6.804948 7.096511 1.104958 2.202356 4.737210 5.683126 4.416982 5.316676 3.584236 5.957457 5.604249 5.134930 5.912260 7.506299 8.287271 7.075290 8.196430 7.644329 6.879575 6.982781 7.570865 8.032040 0.000000 2.117056 2.687522 6.347309 4.104013 5.171225 4.795944 5.230264 4.321310 5.858014 2.700715 5.892785 4.464519 5.012943 7.259257 7.255783 5.249733 5.730228 5.841267 1.105061 2.201092 4.845514 5.803797 4.464088 6.116539 4.580610 6.663305 6.706928 4.380850 5.344295 7.721907 8.142945 6.913015 8.037772 7.880489 6.831120 5.720784 6.488863 6.661606 1.789401 0.000000 3.397541 4.858617 8.342552 5.840174 7.058408 5.914833 6.005394 6.244477 7.392077 4.580961 6.977890 6.732169 6.578518 9.017193 9.385752 7.467365 7.335909 7.754819 2.164483 1.105369 6.947783 6.948884 5.277849 6.578632 5.082605 8.265465 7.578905 6.805202 6.541354 9.293813 9.997342 8.538557 10.228156 9.882060 9.086748 8.051964 7.831516 8.519321 2.554737 2.547996 0.000000 2.672685 4.652954 7.466109 4.909876 6.352067 4.847412 5.298133 5.059164 6.871882 3.994223 6.477640 5.720785 5.101339 7.952914 8.673708 6.341144 5.794326 6.382062 2.177610 1.103305 6.442020 5.761909 4.017847 5.801886 4.598729 7.866809 7.231642 6.057450 4.981729 8.305892 8.886977 7.316120 9.410035 9.261564 8.525155 7.069308 6.174475 7.132043 3.115017 2.550312 1.790868 0.000000 2.686092 4.635280 7.531476 4.981045 6.230999 4.651237 4.556106 5.639985 6.347122 4.003774 5.693529 6.461996 5.882310 7.994359 8.684259 7.366069 6.869379 7.556850 2.179819 1.103639 6.369660 5.653864 3.979185 4.964140 3.618781 7.288198 6.232690 6.631051 5.599260 8.118393 9.031676 7.482476 9.556255 9.071561 8.572822 8.131546 7.313705 8.434657 2.549720 3.115963 1.790674 1.790426 0.000000 C17H23NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,14,15,19,18,16,17,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,16.3,19.1/rA:43OO1NCCCCC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s3;s12;s13;s16s17;s1;s19;s5;s6;s6;s7;s7;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841825 0.3326093 0.2296607 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= 13861 NPrTT= 69867 LenC2= 12769 LenP2D= 41050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.229862427581 -865.360630014418 -0.130767586837 -865.445988912125 -0.085358897707 -864.697031354174 0.748957557951 -865.547250152624 -0.850218798450 -865.604788873659 -0.057538721035 -865.616377248707 -0.011588375048 -865.616909450941 -0.000532202234 -865.616971522787 -0.000062071846 -865.616978610628 -0.000007087841 -865.616962867063 0.000015743565 -865.616962952207 -0.000000085145 -865.616963308365 -0.000000356158 -865.616963559579 -0.000000251214 -865.616963616327 -0.000000056747 -865.616963618737 -0.000000002410 -865.616963618863 -0.000000000126 -865.616963618932 -0.000000000069 -865.616963619 18 8.611576058438e+02 -5.306704676679e+03 1.934406931387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064790. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.77D+02 6.47D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 6.97D+01 2.14D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.75D-01 4.13D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.54D-05 4.36D-04. 71 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.38D-09 8.30D-06. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.01D-12 6.87D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 7.73D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.586 -15.318 209.369 14.987 0.821 172.418 284.594 -40.973 346.873 46.452 6.059 366.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3300.400S Mon May 1 22:13:52 2017 -18.80197 -18.75586 -13.98065 -10.02224 -9.95490 -9.93112 -9.92611 -9.91175 -9.90505 -9.89926 -9.89824 -9.89779 -9.89666 -9.89615 -9.89594 -9.89571 -9.89481 -9.89311 -9.89289 -9.88970 -1.00444 -0.92514 -0.83021 -0.77514 -0.74969 -0.70845 -0.69377 -0.67043 -0.66237 -0.64736 -0.62929 -0.59908 -0.57349 -0.56226 -0.53611 -0.52448 -0.51685 -0.50013 -0.46368 -0.46236 -0.43860 -0.43370 -0.42189 -0.41224 -0.40143 -0.39654 -0.39338 -0.38981 -0.37966 -0.37929 -0.36779 -0.36478 -0.35656 -0.35247 -0.34947 -0.34281 -0.33922 -0.32722 -0.32406 -0.31703 -0.31525 -0.31023 -0.30402 -0.30035 -0.29747 -0.28951 -0.27504 -0.26617 -0.25392 -0.22755 -0.21674 -0.21268 -0.20671 -0.14817 -0.05037 -0.02845 -0.01833 -0.01361 0.04788 0.07946 0.08409 0.09376 0.10019 0.10548 0.10626 0.10838 0.11812 0.12110 0.12627 0.12960 0.13582 0.13761 0.14428 0.15156 0.15573 0.15740 0.16299 0.16415 0.16560 0.17412 0.17655 0.17801 0.18540 0.18830 0.19161 0.19214 0.19643 0.20217 0.21168 0.21550 0.22373 0.22641 0.23244 0.24276 0.25164 0.25722 0.26136 0.26773 0.27011 0.27394 0.27763 0.28077 0.29029 0.29348 0.30309 0.30837 0.31077 0.32050 0.32302 0.33288 0.34376 0.35397 0.35870 0.36054 0.36313 0.37390 0.37772 0.38249 0.38494 0.39400 0.39934 0.40670 0.41170 0.41548 0.42333 0.43162 0.43231 0.44406 0.45115 0.45480 0.46128 0.47129 0.47922 0.48511 0.50261 0.50620 0.51011 0.52372 0.53912 0.55204 0.58035 0.58614 0.59128 0.60416 0.60757 0.61615 0.62387 0.63480 0.65804 0.66513 0.67536 0.71524 0.72386 0.73079 0.76905 0.78923 0.80353 0.81340 0.83703 0.85695 0.86270 0.88026 0.88356 0.89002 0.91638 0.93093 0.93651 0.94242 0.96224 0.97147 0.98167 0.98336 1.01205 1.02934 1.03675 1.05463 1.06218 1.06715 1.07085 1.07887 1.08945 1.09898 1.10935 1.11717 1.13817 1.14490 1.15629 1.17130 1.18354 1.19845 1.21650 1.22205 1.23138 1.27062 1.27748 1.30220 1.32104 1.35872 1.39097 1.42036 1.44972 1.51901 1.57565 1.57744 1.73147 1.82240 22.32866 22.46283 22.48799 22.49772 22.55746 22.57153 22.59307 22.61249 22.61986 22.62741 22.65700 22.67451 22.69790 22.70964 22.74182 22.77467 22.79611 31.55879 41.53091 41.59388 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 43 O O N 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 H H H H -0.265740 -0.248790 -0.080946 0.056857 -0.145542 -0.515020 -0.478583 0.426306 -0.212373 0.191190 -0.201684 -0.325763 -0.407555 -0.635953 -0.635532 -0.266880 -0.251284 -0.245867 -0.225518 -0.677125 0.262963 0.220417 0.229556 0.208954 0.232592 0.209484 0.202097 0.236473 0.246972 0.206276 0.210146 0.239225 0.223130 0.194172 0.224549 0.222617 0.220639 0.224932 0.228788 0.229877 0.212369 0.233552 0.226023 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 N C C C C C C C C C C C C C C C C C -0.265740 -0.248790 -0.080946 0.056857 0.117421 -0.065048 -0.037037 0.426306 -0.002889 0.191190 0.000413 -0.089289 -0.160582 0.019694 0.006320 -0.044263 -0.030645 -0.020936 0.233146 -0.005181 0.00000 3.68169058e-01 -1.26267881e-01 5.79662508e-01 1.87586088e+02 -1.53176471e+01 2.09369397e+02 1.49872838e+01 8.21335517e-01 1.72417639e+02 -17.4913 -12.9320 -6.3191 -0.0009 -0.0008 -0.0005 24.6175 27.0780 50.6982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4409 26.5310 50.4346 62.0195 67.0766 75.2241 90.3980 112.3272 132.5330 157.2462 173.6400 196.6940 204.7985 227.8840 232.7760 257.8502 261.3936 278.1035 300.9295 325.8220 338.0669 352.3424 386.7083 400.6812 413.5959 452.2926 494.0350 512.7992 541.2342 574.8527 616.7127 668.7523 687.1511 694.7720 705.2679 721.7295 772.0378 777.9439 798.6594 803.8820 845.7396 851.2353 874.2477 903.3231 907.4072 931.0204 969.2985 971.3890 976.8072 982.6207 991.0361 991.7215 1021.3087 1027.5238 1032.3807 1043.2292 1061.1396 1078.9133 1081.2229 1087.4741 1109.3672 1117.3377 1126.9667 1133.8927 1134.8307 1171.9615 1182.2837 1185.9854 1197.6771 1209.1556 1225.0616 1246.9082 1254.3613 1260.3755 1306.9554 1320.3912 1321.8458 1346.8344 1352.6457 1366.7602 1380.0549 1384.3734 1399.6347 1417.7113 1433.3337 1441.7011 1456.9114 1461.3800 1463.4580 1464.0551 1466.9794 1473.2483 1483.6490 1486.0900 1487.3990 1493.4614 1589.5081 1603.1300 1612.4304 1671.5732 2862.4719 2885.0663 2964.0476 2980.7450 2994.8936 3005.1049 3005.3277 3010.2833 3021.6133 3025.2303 3065.4826 3068.7784 3073.4308 3079.7835 3085.5847 3091.3152 3106.8893 3117.2613 3119.7892 3129.4344 3144.9003 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