Gaussian 09 GINC-KIMIK2035 CBGUSER 000096440 EM64L-G09RevD.01 29-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 234.18799999999987 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6146.inp" -scrdir="/scratch/" chk=000096440.chk nprocshared=4 mem=7GB #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 000096440 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 13 15 15 18 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 42 43 44 16 17 45 19 46 19 47 48 1.4204 1.371 1.3516 1.3519 1.5324 1.5305 1.0968 1.097 1.5329 1.0975 1.0975 1.532 1.097 1.097 1.5308 1.097 1.0967 1.5308 1.0972 1.097 1.5323 1.0971 1.0969 1.5323 1.0966 1.0965 1.5292 1.0972 1.0972 1.524 1.0974 1.0972 1.5214 1.0961 1.096 1.0974 1.0974 1.0947 1.0945 1.0946 1.3853 1.3905 1.0844 1.3905 1.0858 1.3856 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 13 15 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 1 1 1 11 11 40 12 12 12 42 42 43 1 1 2 15 15 17 16 16 19 2 2 19 17 17 18 1 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 18 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 2 16 16 17 45 45 19 46 46 19 47 47 18 48 48 116.8431 116.3439 113.3238 109.0045 108.9897 109.4526 109.0751 106.7866 115.9433 108.4167 108.7001 108.7561 108.3162 106.2919 113.292 109.0898 109.2498 109.0972 109.1133 106.7931 113.4284 108.7254 109.2058 109.1336 109.3683 106.7622 113.3426 108.9528 109.0776 109.18 109.3054 106.7722 113.3431 109.129 109.1981 108.8626 109.3207 106.7772 111.1641 109.475 109.6185 109.7027 109.5556 107.2409 113.5096 109.1623 108.7729 109.1374 109.3146 106.7213 112.2168 110.0916 110.1689 109.1189 109.2378 105.797 111.3433 109.7811 109.7901 109.1221 109.4399 107.272 109.9546 109.8652 109.7643 109.0195 109.0679 109.1475 111.0213 110.2344 110.9826 108.0723 108.3258 108.0992 116.9685 118.9321 124.0994 117.8723 121.4799 120.6478 119.739 120.1338 120.1271 124.0355 115.1698 120.7947 117.9098 121.0047 121.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 15 15 15 13 13 18 18 15 15 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 1 1 2 2 15 15 45 45 16 16 46 46 2 2 47 47 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 15 15 15 15 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 40 41 2 16 1 16 19 47 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 17 45 17 45 19 46 19 46 18 48 18 48 17 48 17 48 179.7979 59.8096 -60.2174 -0.006 179.9976 -179.9991 -0.003 -0.0139 -179.9943 -176.2708 61.1222 -54.0197 61.5838 -61.0231 -176.165 -54.6196 -177.2266 67.6315 -179.4832 -57.7531 58.6505 -57.5878 64.1423 -179.4542 58.9135 -179.3564 -62.9528 -177.5436 -55.9376 60.2013 -55.1156 66.4903 -177.3707 60.0024 -178.3917 -62.2527 178.9975 57.226 -58.9803 57.2715 -64.4999 179.2938 -59.0599 179.1686 62.9623 176.3704 54.878 -61.4996 54.993 -66.4995 177.123 -61.4647 177.0428 60.6652 -178.8626 59.7803 -57.5939 -57.2183 -178.5754 64.0504 59.2423 -62.1149 -179.4891 -178.8982 -56.9167 59.1758 -57.2565 64.725 -179.1825 59.0401 -178.9783 -62.8858 -178.9301 -57.1864 59.1194 -57.7063 64.0374 -179.6568 59.7644 -178.4919 -62.1861 -176.9005 -55.9503 61.7432 61.1041 -177.9457 -60.2521 -55.2764 65.6738 -176.6327 179.1722 -60.3275 58.7657 56.8745 177.3747 -63.532 -58.3481 62.1521 -178.7546 60.4069 -179.8675 -60.1332 -60.9284 58.7972 178.5315 -178.0329 -58.3073 61.427 -179.9871 0.0042 0.0168 -179.9919 -0.0142 179.9905 179.9944 -0.0009 -0.0009 179.9995 179.9943 -0.0052 0.0159 -179.9845 179.9952 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 10077 LenP2D= 31299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.13D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00333 0.00338 0.00340 0.00344 0.00351 0.00360 0.00363 0.00375 0.00449 0.00482 0.01421 0.02076 0.02215 0.02229 0.02244 0.02248 0.02253 0.02279 0.02294 0.02317 0.03432 0.03437 0.03439 0.03445 0.03448 0.03452 0.03461 0.03488 0.03537 0.03654 0.04780 0.04796 0.04798 0.04800 0.04801 0.04804 0.04808 0.04810 0.04859 0.04876 0.04953 0.05424 0.05530 0.05615 0.08190 0.08374 0.08427 0.08446 0.08449 0.08452 0.08455 0.08456 0.08459 0.08466 0.10834 0.12087 0.12233 0.12274 0.12275 0.12284 0.12292 0.12293 0.12295 0.12298 0.12308 0.13571 0.15668 0.15963 0.16000 0.16000 0.16002 0.16047 0.16080 0.20789 0.21755 0.21903 0.21906 0.21908 0.21908 0.21909 0.21910 0.21948 0.21969 0.22072 0.22221 0.22460 0.22663 0.24589 0.26872 0.29128 0.29174 0.29214 0.29231 0.29276 0.29334 0.29366 0.29465 0.29653 0.29779 0.30440 0.33486 0.33906 0.33961 0.33969 0.33971 0.33989 0.33993 0.33994 0.34002 0.34014 0.34014 0.34016 0.34018 0.34022 0.34028 0.34039 0.34044 0.34050 0.34069 0.34106 0.34126 0.34166 0.34266 0.34281 0.34343 0.34845 0.35307 0.35503 0.35540 0.35648 0.43914 0.45339 0.47331 0.48203 0.52166 0.53660 0.57347 RFO step: Lambda=-5.40794294D-07. 1 2 0.00119516 0.00000096 0.00000062 0.00000050 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 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D123 D124 2.81221 2.62090 2.56529 2.58442 2.92028 2.92039 2.09816 2.09812 2.92043 2.09812 2.09809 2.91969 2.09818 2.09814 2.92063 2.09818 2.09823 2.92010 2.09763 2.09765 2.92037 2.09833 2.09836 2.92209 2.09784 2.09792 2.92144 2.09832 2.09830 2.88952 2.09225 2.09225 2.91798 2.09643 2.09644 2.09046 2.09067 2.09109 2.08940 2.09113 2.68819 2.65564 2.06521 2.68492 2.06979 2.66218 2.07133 2.06662 2.04416 2.04989 1.97809 1.90695 1.90696 1.90686 1.90710 1.85376 1.97817 1.90708 1.90719 1.90668 1.90682 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0.00038 0.00043 0.00048 0.00048 0.00053 0.00058 -0.00004 0.00034 -0.00047 -0.00028 0.00009 -0.00071 0.00012 0.00050 -0.00031 -0.00038 -0.00076 -0.00015 -0.00037 -0.00075 -0.00014 -0.00053 -0.00091 -0.00030 -0.00024 -0.00086 0.00039 -0.00042 -0.00104 0.00020 0.00006 -0.00056 0.00069 -0.00113 -0.00135 -0.00148 -0.00096 -0.00118 -0.00131 -0.00121 -0.00144 -0.00157 -0.00005 -0.00013 0.00022 0.00014 -0.00014 -0.00006 -0.00006 0.00001 -0.00002 0.00008 -0.00010 0.00001 0.00012 0.00002 0.00010 0.00000 2.81344 2.62092 2.56536 2.58460 2.92026 2.92031 2.09807 2.09807 2.92039 2.09816 2.09812 2.91986 2.09809 2.09806 2.92049 2.09814 2.09816 2.92021 2.09754 2.09756 2.92039 2.09830 2.09827 2.92244 2.09767 2.09774 2.92140 2.09826 2.09826 2.88954 2.09230 2.09230 2.91791 2.09631 2.09633 2.09022 2.09040 2.09105 2.08944 2.09107 2.68804 2.65573 2.06523 2.68506 2.06972 2.66201 2.07129 2.06667 2.04425 2.05003 1.97784 1.90696 1.90703 1.90704 1.90709 1.85378 1.97869 1.90704 1.90706 1.90662 1.90665 1.85360 1.97798 1.90650 1.90665 1.90741 1.90737 1.85381 1.97831 1.90691 1.90695 1.90696 1.90703 1.85353 1.97559 1.90791 1.90800 1.90687 1.90712 1.85444 1.97920 1.90693 1.90692 1.90654 1.90660 1.85344 1.96925 1.90558 1.90530 1.91247 1.91277 1.85496 1.97805 1.90817 1.90815 1.90590 1.90603 1.85341 1.94943 1.91832 1.91841 1.90529 1.90500 1.86540 1.97236 1.90474 1.90472 1.91215 1.91214 1.85395 1.86187 1.90052 1.89997 1.95926 1.95930 1.88165 1.93664 1.94739 1.93646 1.88151 1.87754 1.88152 2.08590 2.03761 2.15967 2.05485 2.08902 2.13931 2.08705 2.09355 2.10258 2.15334 2.01804 2.11181 2.06144 2.11983 2.10192 3.13422 1.01606 -1.03107 -0.00131 3.14075 -3.14058 0.00052 -0.00026 3.14146 3.13987 1.00889 -1.01229 1.00900 -1.12198 3.14003 -1.01233 3.13988 1.11870 3.14052 -1.01155 1.00935 -1.01184 1.11927 3.14018 1.00957 3.14068 -1.12160 3.14086 -1.01128 1.00968 -1.01112 1.11993 3.14089 1.00960 3.14065 -1.12157 3.13875 1.00894 -1.01425 1.00815 -1.12166 3.13833 -1.01367 3.13971 1.11652 3.14159 1.01045 -1.01039 1.01056 -1.12057 -3.14141 -1.01047 3.14158 1.12074 3.13826 1.00726 -1.01375 -1.01454 3.13764 1.11663 1.00758 -1.12342 3.13875 -3.14147 -1.01104 1.01115 -1.01012 1.12031 -3.14069 1.01034 3.14076 -1.12023 3.13494 -1.03074 1.01774 -1.02113 1.09638 -3.13833 1.00797 3.12548 -1.10923 -3.14159 -1.00950 1.00953 1.00991 -3.14119 -1.12216 -1.00984 1.12225 3.14128 3.13641 -1.06640 1.05667 1.01136 3.09175 -1.06837 -1.02182 1.05857 -3.10155 1.04510 -3.13955 -1.04114 -1.08283 1.01569 3.11411 -3.11018 -1.01165 1.08676 3.14074 -0.00077 -0.00037 3.14130 -0.00004 3.14159 3.14146 -0.00009 0.00028 -3.14148 -3.14135 0.00008 -0.00013 -3.14156 3.14134 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000031 0.004572 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.776944e-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 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 13 15 15 18 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 40 41 42 43 44 16 17 45 19 46 19 47 48 1.4882 1.3869 1.3575 1.3676 1.5453 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.545 1.1103 1.1103 1.5455 1.1103 1.1103 1.5453 1.11 1.11 1.5454 1.1104 1.1104 1.5463 1.1101 1.1102 1.546 1.1104 1.1104 1.5291 1.1072 1.1072 1.5441 1.1094 1.1094 1.1062 1.1063 1.1066 1.1057 1.1066 1.4225 1.4053 1.0929 1.4208 1.0953 1.4088 1.0961 1.0936 -DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 13 15 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 1 1 1 11 11 40 12 12 12 42 42 43 1 1 2 15 15 17 16 16 19 2 2 19 17 17 18 1 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 18 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 2 16 16 17 45 45 19 46 46 19 47 47 18 48 48 117.1217 117.4499 113.3363 109.2604 109.2607 109.2548 109.2689 106.2124 113.3409 109.2677 109.274 109.2446 109.253 106.2132 113.3305 109.2298 109.2421 109.2936 109.2879 106.21 113.3664 109.2558 109.2589 109.2569 109.2555 106.1973 113.1752 109.3221 109.3286 109.2614 109.274 106.2444 113.4112 109.2543 109.2537 109.2369 109.2432 106.188 112.8551 109.1799 109.1592 109.575 109.5927 106.2632 113.327 109.3346 109.337 109.1988 109.2105 106.1842 111.6748 109.9193 109.919 109.1537 109.1378 106.9132 113.0276 109.124 109.123 109.5702 109.5627 106.2032 106.6782 108.9133 108.8827 112.2721 112.2733 107.7401 110.9575 111.5854 110.9442 107.8104 107.5645 107.8078 119.5065 116.7412 123.7523 117.7244 119.6702 122.6054 119.5811 119.9358 120.4831 123.3779 115.6413 120.9808 118.1144 121.477 120.4087 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001 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 D123 15 15 15 13 13 18 18 15 15 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 1 1 2 2 15 15 45 45 16 16 46 46 2 2 47 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 15 15 15 15 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 11 40 41 2 16 1 16 19 47 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 17 45 17 45 19 46 19 46 18 48 18 48 17 48 17 179.5923 58.2008 -59.0319 -0.0725 179.939 -179.9509 0.0369 -0.0119 179.9941 179.8858 57.8046 -58.0175 57.7999 -64.2813 179.8965 -58.0099 179.909 64.0868 179.9603 -57.9303 57.8491 -57.9507 64.1588 179.9382 57.8605 179.97 -64.2506 179.9201 -57.9742 57.8138 -57.9859 64.1199 179.9079 57.8117 179.9175 -64.2945 179.8144 57.7851 -58.1354 57.7405 -64.2888 179.7907 -58.1 179.8707 63.9502 179.9543 57.8447 -57.9285 57.8492 -64.2604 -180.0336 -57.9376 179.9528 64.1796 179.7864 57.675 -58.0943 -58.1503 179.7383 63.9689 57.7057 -64.4056 179.825 -180.0163 -57.9546 57.9054 -57.897 64.1646 -179.9754 57.8606 179.9223 -64.2177 179.6209 -59.0767 58.3388 -58.4901 62.8123 -179.7722 57.7457 179.0481 -63.5365 -179.978 -57.7963 57.8505 57.8847 -179.9336 -64.2868 -57.8292 64.3526 179.9994 179.7165 -61.0509 60.5206 57.9711 177.2037 -61.2247 -58.5494 60.6832 -177.7452 59.9446 -179.8056 -59.5682 -61.987 58.2628 178.5002 -178.1305 -57.8807 62.3567 179.9541 -0.0368 -0.0339 179.9751 0.0054 180.0033 179.9961 -0.0061 0.017 -179.9981 -179.9809 0.0041 -0.0144 -179.9995 179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320961 0.000000 7.496231 8.961304 0.000000 8.827139 10.101410 1.532397 0.000000 6.289326 7.559084 1.530521 2.558890 0.000000 10.094433 11.506748 2.598739 1.532928 3.953779 0.000000 4.938604 6.478377 2.558133 3.929978 1.532050 5.155965 0.000000 11.384090 12.642164 3.955536 2.561095 5.118732 1.530790 6.467901 0.000000 3.778978 5.033401 3.928244 5.117858 2.559104 6.481958 1.530794 7.677380 0.000000 12.651317 14.024803 5.155633 3.931430 6.467007 2.559349 7.712916 1.532337 9.015786 0.000000 2.411957 4.139986 5.084488 6.426856 3.909185 7.682753 2.526868 8.979499 1.532314 10.239377 0.000000 13.939181 15.188270 6.482011 5.120250 7.677600 3.929291 9.015768 2.560477 10.235521 1.529218 11.532369 0.000000 1.420397 2.626019 6.418646 7.654046 5.095551 8.998168 3.890739 10.214106 2.537018 11.541697 1.523982 12.772103 0.000000 15.170396 16.522113 7.674790 6.420784 8.971168 5.078184 10.232111 3.901000 11.525300 2.519280 12.758445 1.521419 14.054861 0.000000 1.370956 1.351564 8.747483 10.021389 7.464918 11.339582 6.194893 12.582434 4.910298 13.890906 3.688374 15.140731 2.378161 16.407686 0.000000 2.374017 2.417636 9.864603 11.200964 8.660414 12.462716 7.308459 13.758106 6.134300 15.020149 4.783075 16.313027 3.653040 17.539141 1.385258 0.000000 3.630745 2.795206 11.108177 12.397222 9.841694 13.703778 8.551250 14.958315 7.287938 16.257873 6.029803 17.516512 4.754915 18.775872 2.377681 1.390482 0.000000 3.541553 1.351881 10.283283 11.387376 8.859427 12.812308 7.818470 13.914630 6.356259 15.316859 5.491055 16.451288 3.977825 17.804725 2.296941 2.728851 2.378430 0.000000 4.098787 2.417490 11.310116 12.493540 9.941981 13.876955 8.788593 15.041765 7.395245 16.408033 6.340769 17.591970 4.898049 18.912396 2.727898 2.405213 1.390482 1.385586 0.000000 7.560214 9.156416 1.096791 2.155416 2.159520 2.858247 2.783440 4.255574 4.208111 5.291221 5.186482 6.665267 6.582492 7.768975 8.846189 9.897615 11.174059 10.489305 11.455754 0.000000 7.578534 9.168302 1.096959 2.155350 2.154804 2.806023 2.787931 4.247276 4.218905 5.286183 5.209013 6.685216 6.598382 7.769070 8.861986 9.915008 11.189474 10.499835 11.468053 1.761028 0.000000 8.963648 10.106810 2.148344 1.097493 2.796735 2.153198 4.214094 2.757815 5.241121 4.175124 6.605233 5.187552 7.742952 6.560625 10.107586 11.321743 12.477199 11.362819 12.506312 2.472727 3.052513 0.000000 8.938240 10.058190 2.152038 1.097530 2.746016 2.147531 4.187833 2.788856 5.199814 4.229875 6.585399 5.259509 7.706784 6.618399 10.073857 11.295623 12.444094 11.309865 12.460798 3.054751 2.521711 1.756383 0.000000 6.473068 7.546743 2.155018 2.779957 1.096995 4.241216 2.156455 5.220838 2.777062 6.626267 4.190395 7.726039 5.213849 9.080044 7.569506 8.810220 9.932927 8.806731 9.941816 2.508397 3.058002 2.568609 3.044432 0.000000 6.487473 7.558376 2.157069 2.789414 1.096990 4.211372 2.156658 5.222628 2.791186 6.628253 4.211372 7.751332 5.229384 9.086386 7.582241 8.822495 9.944064 8.817069 9.952070 3.062712 2.497294 3.142476 2.524221 1.761291 0.000000 10.161999 11.691425 2.811599 2.152446 4.253972 1.097011 5.281550 2.155829 6.678102 2.760107 7.767580 4.189941 9.140624 5.171901 11.440517 12.509776 13.782105 13.012987 14.027278 2.631287 3.087305 2.511294 3.049940 4.468532 4.753487 0.000000 10.175367 11.674985 2.850901 2.158421 4.244313 1.096725 5.296620 2.158628 6.673711 2.813815 7.786563 4.238321 9.140319 5.212657 11.443326 12.522597 13.785800 12.990513 14.014460 3.228452 2.617239 3.057799 2.482916 4.771342 4.383694 1.760739 0.000000 5.045849 6.756076 2.773401 4.202551 2.154747 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15.355504 16.534791 17.766527 16.736181 17.873532 7.039466 6.811932 5.459205 5.161041 7.945113 7.743739 4.785494 4.444244 9.463044 9.296745 3.130640 2.578616 10.320169 10.473790 3.093555 2.534013 11.828388 11.958258 0.000000 14.147544 15.446570 6.688564 5.280154 7.823437 4.251282 9.204707 2.808297 10.382710 2.178170 11.744017 1.109387 12.914540 2.182260 15.353556 16.534925 17.764533 16.728469 17.867774 6.813295 7.040699 5.162325 5.457572 7.743582 7.943917 4.444657 4.786132 9.296459 9.466058 2.579263 3.130929 10.469809 10.320277 2.533382 3.093651 11.963094 11.827609 1.774351 0.000000 2.122627 2.662586 6.709980 7.847640 5.304789 9.226764 4.272211 10.410507 2.834848 11.773163 2.200893 12.980874 1.106221 14.327001 2.720832 4.058171 5.027665 3.950495 4.995467 6.828672 7.062814 7.766159 7.974743 5.184923 5.489704 9.312794 9.486547 4.457149 4.804602 10.349207 10.506544 3.166971 2.608243 11.842551 11.980068 3.102264 2.536846 13.054034 12.928459 0.000000 2.122321 2.674728 6.711255 7.845799 5.301725 9.228434 4.273377 10.409440 2.830722 11.774924 2.200996 12.980368 1.106336 14.328711 2.726276 4.061014 5.033391 3.962903 5.005148 7.061087 6.838501 7.963436 7.768745 5.476148 5.186053 9.485572 9.321846 4.804113 4.466652 10.498141 10.351167 2.609608 3.151437 11.979438 11.850637 2.540650 3.102376 12.929770 13.048247 1.787042 0.000000 15.401307 16.967170 7.864668 6.726556 9.244673 5.320570 10.427358 4.285032 11.788561 2.845119 12.991292 2.197979 14.311826 1.106559 16.694137 17.758414 19.064666 18.298045 19.334459 7.986670 7.786922 7.076112 6.847639 9.501064 9.333639 5.500624 5.204405 10.519468 10.371699 4.815213 4.472918 11.855985 11.987870 3.167882 2.618497 12.961751 13.076285 2.547340 3.108433 14.536833 14.429727 0.000000 16.243099 17.660739 8.673567 7.362892 9.944364 6.100820 11.250306 4.781708 12.523466 3.540918 13.823070 2.205223 15.068003 1.105662 17.493516 18.626008 19.894749 18.964856 20.068510 8.791442 8.792830 7.465698 7.465515 10.019813 10.020696 6.267765 6.269002 11.341703 11.345128 4.938252 4.939144 12.580888 12.580878 3.819522 3.821022 13.914386 13.908882 2.532391 2.529875 15.178679 15.179363 1.787570 0.000000 15.398201 16.958673 7.861880 6.723936 9.241598 5.317529 10.424388 4.283086 11.784685 2.841989 12.988316 2.197827 14.306915 1.106580 16.688972 17.754924 19.059324 18.288087 19.325989 7.782900 7.985271 6.845959 7.073024 9.329482 9.498819 5.200849 5.497193 10.365115 10.520936 4.472742 4.813264 11.984468 11.850282 2.615271 3.162561 13.081854 12.952407 3.108465 2.549463 14.420474 14.533694 1.785511 1.787558 0.000000 2.603655 3.421295 9.879401 11.301021 8.789598 12.439040 7.336198 13.839114 6.339307 15.007703 4.838773 16.391423 4.086633 17.574040 2.181067 1.092865 2.196443 3.869912 3.451885 9.844935 9.840321 11.492270 11.489519 9.034916 9.030501 12.411782 12.407659 7.288838 7.281418 13.996064 13.992876 6.673220 6.676544 14.987208 14.983841 4.747783 4.755167 16.517414 16.520693 4.533642 4.532811 17.596407 18.539388 17.595605 0.000000 4.558008 3.928162 12.125369 13.473498 10.907054 14.706021 9.546106 16.045623 8.353706 17.288385 6.974667 18.620719 5.859548 19.864578 3.421722 2.170424 1.095285 3.428055 2.190246 12.148486 12.149695 13.584099 13.586682 11.044388 11.046169 14.724956 14.725961 9.574985 9.574402 16.138804 16.140283 8.537915 8.534636 17.306531 17.307575 7.001460 7.002607 18.698307 18.697634 6.050142 6.054605 19.923060 20.796358 19.918793 2.540931 0.000000 4.458750 2.090261 10.867950 11.883283 9.381666 13.340866 8.461031 14.414068 6.940667 15.849773 6.204295 16.959845 4.675392 18.373847 3.301216 3.873848 3.433892 1.096100 2.185349 11.126755 11.141195 11.780256 11.796189 9.252596 9.269850 13.551759 13.564973 8.791650 8.805567 14.328922 14.342257 6.789438 6.770698 16.029468 16.041246 6.649161 6.639483 16.894966 16.884297 4.378353 4.392768 18.576421 19.162204 18.564101 4.964492 4.355854 0.000000 5.248326 3.423127 12.552388 13.728426 11.158102 15.106265 10.013541 16.303183 8.597230 17.669541 7.511320 18.879723 6.084617 20.232019 3.861506 3.443185 2.199389 2.177207 1.093611 12.704050 12.713596 13.710334 13.721161 11.137273 11.148308 15.232001 15.240783 10.203190 10.211598 16.287849 16.296792 8.586580 8.574297 17.779058 17.787026 7.757406 7.751757 18.870223 18.863139 5.994523 6.004892 20.373995 21.083478 20.364373 4.377227 2.547482 2.526530 0.000000 2.8871760 0.0499097 0.0492446 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= 216 217 218 218 220 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14878 NPrTT= 73639 LenC2= 10001 LenP2D= 30995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.17D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 215 216 218 218 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.612963804897 -793.768103184817 -0.155139379921 -794.064517800206 -0.296414615389 -794.062719008032 0.001798792174 -794.078804383716 -0.016085375684 -794.079783564800 -0.000979181084 -794.079813449406 -0.000029884605 -794.079817209272 -0.000003759866 -794.080199076966 -0.000381867694 -794.080199148322 -0.000000071356 -794.080199226132 -0.000000077810 -794.080199280113 -0.000000053981 -794.080199288664 -0.000000008551 -794.080199288830 -0.000000000165 -794.080199288868 -0.000000000038 -794.080199289 15 7.909567999544e+02 -4.343771849754e+03 1.509605513119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17792640e-01 -1.53215040e-02 -1.10424962e-03 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 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 1 1 1 1 1 1 0.012496886 -0.030803820 -0.000615471 -0.001445011 0.003623294 0.000061473 -0.003990391 -0.000345117 0.001456841 -0.000101549 0.003231345 0.000747461 0.000135848 -0.002055939 -0.000600708 0.004186045 -0.000822758 -0.001681434 -0.002775065 0.003853161 -0.000559474 0.000153164 -0.002251024 -0.000831969 0.001946902 -0.006213589 -0.000026765 0.004729376 0.004135196 0.000666856 0.006069766 -0.004981957 0.000471741 0.002237200 -0.003794756 0.001244227 -0.029091341 0.015513618 0.000094403 -0.005680556 0.002568827 -0.000747113 -0.018791896 0.013071274 0.000155372 0.011170734 -0.021070948 -0.000282871 0.009274594 -0.013949752 -0.000206355 -0.006898783 0.017361529 0.000277221 0.015049532 0.008308547 0.000101287 0.000384151 -0.005945596 -0.006128371 0.000103640 -0.006124274 0.006193078 -0.000253063 0.005603377 -0.006474230 0.000859792 0.006330321 0.005944881 0.000192748 0.005911427 -0.006059970 -0.000151698 0.005653638 0.006090036 -0.001115260 -0.006510948 -0.005750042 -0.000571505 -0.005422445 0.006600318 0.000129686 -0.005473414 -0.005893332 0.000247845 -0.005455175 0.005906898 0.000908297 0.005555866 -0.006413676 -0.000006050 0.006020008 0.005847402 0.000261970 0.005648634 0.005966072 -0.000233484 0.005831653 -0.005856231 -0.000320292 -0.005775638 -0.005709773 -0.001452611 -0.005262143 0.006365929 -0.000714772 -0.003609520 0.006237279 -0.000799313 -0.003322870 -0.006424432 0.001475356 0.006243516 0.005122087 0.001356012 0.005240760 -0.006152996 0.002081732 0.007250532 -0.002518332 0.001897665 0.007171363 0.002864166 -0.001066541 -0.004262116 0.005795245 -0.007832080 0.002425851 -0.000380067 -0.001154527 -0.005478499 -0.004915471 -0.003675923 -0.005363769 -0.000068197 0.004598831 -0.004536432 -0.000065417 0.000943535 0.008096197 0.000100729 0.005230402 0.004182563 0.000051694 0.030803820 0.006659140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.091457646896 -794.091501470200 -0.000043823304 -794.091491507733 0.000009962466 -794.091505439391 -0.000013931658 -794.091505823175 -0.000000383784 -794.091505838997 -0.000000015822 -794.091505842086 -0.000000003090 -794.091505842409 -0.000000000322 -794.091505842403 0.000000000006 -794.091505842429 -0.000000000026 -794.091505842 10 7.898141230997e+02 -4.311274795860e+03 1.494097169874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604260. IVT= 206134 IEndB= 206134 NGot= 939524096 MDV= 462638837 LenX= 462638837 LenY= 462576892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787688 -13.996483 -9.989341 -9.940084 -9.938066 -9.924284 -9.913949 -9.910481 -9.890495 -9.889834 -9.886136 -9.884304 -9.884178 -9.883096 -9.882432 -9.882042 -9.881754 -9.881564 -9.876254 -0.971851 -0.858853 -0.732885 -0.730917 -0.722222 -0.707271 -0.690722 -0.673865 -0.648602 -0.617596 -0.586723 -0.574456 -0.554964 -0.535588 -0.518508 -0.512099 -0.506227 -0.503626 -0.477102 -0.449354 -0.433510 -0.431716 -0.423131 -0.410456 -0.398195 -0.393228 -0.380184 -0.374816 -0.371412 -0.367739 -0.358566 -0.355490 -0.350579 -0.338428 -0.337885 -0.327341 -0.324060 -0.316135 -0.304388 -0.296925 -0.289500 -0.288490 -0.283166 -0.279721 -0.277864 -0.275772 -0.273270 -0.272774 -0.269189 -0.267724 -0.256718 -0.249135 -0.212335 -0.202402 -0.057279 -0.036495 0.062102 0.086610 0.087387 0.089105 0.089837 0.092641 0.097931 0.108544 0.112491 0.118557 0.123643 0.129807 0.131048 0.138288 0.145294 0.147729 0.149460 0.151722 0.153004 0.156318 0.160562 0.170959 0.171285 0.172798 0.181862 0.186812 0.189776 0.190672 0.191276 0.195837 0.199183 0.202595 0.202694 0.212108 0.213180 0.217191 0.224867 0.226396 0.236062 0.236929 0.241598 0.244216 0.247323 0.249579 0.257945 0.259297 0.267269 0.275595 0.279314 0.282027 0.294251 0.300181 0.306631 0.309386 0.309840 0.311748 0.317980 0.319674 0.325506 0.326526 0.332130 0.343297 0.346320 0.353806 0.358063 0.362811 0.366130 0.374124 0.385905 0.388871 0.390619 0.391442 0.400038 0.409049 0.416953 0.422392 0.430894 0.436160 0.447461 0.465214 0.469315 0.475467 0.475804 0.487123 0.495799 0.506565 0.514739 0.520651 0.527926 0.542001 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.46101 1.15968 0.83041 0.88179 0.73205 1.07298 1.00719 0.86918 0.14468 0.04137 0.31443 1.17431 0.81421 0.72345 0.61920 0.85901 0.87764 0.91438 0.04952 0.14293 0.21087 1.17431 0.81421 0.72351 0.61883 0.85933 0.87746 0.91414 0.04970 0.14324 0.20999 1.17431 0.81421 0.72332 0.61975 0.85920 0.87755 0.91456 0.04950 0.14287 0.20887 1.17431 0.81421 0.72356 0.61863 0.85917 0.87745 0.91409 0.04926 0.14339 0.20802 1.17431 0.81421 0.72356 0.61997 0.85720 0.87809 0.91627 0.04651 0.14069 0.21100 1.17431 0.81422 0.72386 0.61778 0.85961 0.87736 0.91388 0.04643 0.14379 0.20144 1.17430 0.81424 0.72260 0.62132 0.85625 0.87938 0.91762 0.05743 0.14024 0.19466 1.17432 0.81423 0.72487 0.61179 0.85865 0.87671 0.91364 0.04051 0.13890 0.19999 1.17427 0.81419 0.72390 0.61908 0.85372 0.88419 0.93090 0.05386 0.13331 0.21126 1.17431 0.81428 0.72448 0.60699 0.85280 0.87941 0.91623 0.04641 0.14342 0.19819 1.17444 0.81411 0.74781 0.62231 0.76105 0.83947 0.97399 0.03522 0.09160 0.22754 1.17427 0.81436 0.72499 0.68410 0.88216 0.90055 0.91564 0.16588 0.20118 0.23358 1.17444 0.81416 0.78605 0.25139 0.82458 0.89777 0.80067 -0.00183 0.08442 0.19563 1.17434 0.81417 0.75171 0.52332 0.90367 0.93988 0.78613 0.00274 0.19486 0.24340 1.17446 0.81420 0.76262 0.49170 0.93402 0.92727 0.73122 0.07151 0.00597 0.23791 1.17444 0.81423 0.76980 0.48268 0.86737 0.96007 0.75042 0.12937 0.14891 0.22505 1.17437 0.81423 0.75311 0.51046 0.93431 0.90759 0.78043 0.12240 -0.04742 0.25898 0.51387 0.29231 0.51388 0.29222 0.51389 0.29300 0.51389 0.29293 0.51380 0.29255 0.51381 0.29241 0.51380 0.29422 0.51379 0.29426 0.51375 0.29094 0.51374 0.29095 0.51367 0.29703 0.51366 0.29702 0.51348 0.29251 0.51345 0.29281 0.51355 0.29880 0.51354 0.29880 0.51224 0.27680 0.51227 0.27701 0.51417 0.29110 0.51417 0.29114 0.51309 0.26586 0.51316 0.26633 0.51096 0.27940 0.51144 0.27368 0.51095 0.27947 0.51081 0.23492 0.51504 0.24684 0.51654 0.24641 0.51344 0.25689 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 44 45 46 47 48 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 H H H H H H -0.264528 -0.053769 -0.385509 -0.384713 -0.384144 -0.382095 -0.381817 -0.372679 -0.378034 -0.353628 -0.398686 -0.356536 -0.287548 -0.696703 0.172719 -0.334207 -0.150855 -0.322354 -0.208466 0.193821 0.193902 0.193111 0.193181 0.193658 0.193786 0.191977 0.191953 0.195311 0.195313 0.189308 0.189322 0.194011 0.193737 0.187656 0.187658 0.210957 0.210719 0.194725 0.194680 0.221044 0.220506 0.209639 0.214874 0.209584 0.254269 0.238127 0.237050 0.229673 0.00000 1.68894845e-01 -3.43157556e-02 3.41820573e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4293 -0.0872 0.0009 0.4381 -103.3159 -118.2209 -119.6564 -1.8395 -0.0213 -0.1016 10.4152 -4.4898 -5.9253 -1.8395 -0.0213 -0.1016 414.5925 -0.6974 -0.4342 68.0052 -4.4915 -0.3896 16.8534 -0.3837 -0.1962 -1.2838 -25727.0762 -567.4901 -204.9294 -152.1419 -9.7578 -0.4405 3.6241 -4.7087 5.0913 -4587.6187 -4825.8042 -129.1054 -9.7585 -2.0073 2.9418 0 -794.0915058 3.066E-9 6.14E-5 7.7434138,-3.3380837,-4.4053301,-1.3676307,-0.0158716,-0.0755482 C01 [X(C17H29N1O1)] 0.1688948 -0.0343158 0.0003418 @ 0.000225336 -0.000127044 0.000006041 -0.000010214 0.000046529 -0.000002706 0.000046098 -0.000011411 -0.000012707 -0.000007073 -0.000071827 -0.000010777 -0.000104273 0.000055967 0.000007160 -0.000064710 -0.000013758 0.000016099 0.000040161 -0.000080034 0.000002150 0.000076891 0.000056383 0.000003997 -0.000047678 0.000172720 -0.000004482 -0.000040321 -0.000060263 -0.000005846 0.000049540 0.000063748 -0.000013741 0.000038906 0.000117829 0.000002204 -0.000147008 0.000361369 -0.000002905 0.000051807 -0.000073608 -0.000006215 0.000017628 -0.000174382 0.000015437 -0.000206684 0.000126309 -0.000014455 0.000078256 -0.000120488 0.000004840 0.000135182 -0.000002107 -0.000002012 -0.000056371 0.000126113 0.000000157 -0.000007908 0.000015365 0.000018017 0.000004014 0.000001718 -0.000011052 -0.000004657 0.000019188 -0.000003012 0.000002511 0.000008743 0.000010378 0.000010835 -0.000022263 0.000013737 0.000003882 -0.000019844 -0.000011663 0.000003605 0.000004476 0.000007652 0.000005832 0.000010442 -0.000016485 0.000001521 0.000027778 0.000009067 -0.000005058 0.000028735 -0.000011837 -0.000006848 -0.000007859 0.000006000 -0.000006864 -0.000022684 -0.000012575 0.000001255 -0.000049565 -0.000022118 0.000002862 -0.000044334 0.000031318 0.000008696 0.000019665 0.000006552 0.000004183 0.000020390 0.000003644 -0.000019091 -0.000051981 -0.000011342 -0.000014039 -0.000047749 0.000011665 -0.000028059 -0.000038260 -0.000010344 -0.000013933 -0.000042163 0.000006875 -0.000026954 -0.000110155 -0.000007313 -0.000028879 -0.000116742 0.000006076 -0.000006899 0.000014242 -0.000004676 -0.000011614 0.000008940 0.000011634 -0.000014560 0.000028391 0.000002644 0.000070189 -0.000020502 -0.000003554 0.000004462 0.000036116 -0.000003756 -0.000035336 -0.000004369 0.000001182 0.000031381 -0.000037762 0.000001046 234.18799999999987 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000096440 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6731.inp" -scrdir="/scratch/" chk=000096440-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096440 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000365 0.000062 0.121388 0.024829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.454970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.2719892901 248 572 248 73 73 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 48 48 48 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 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370846 0.000000 7.577846 9.157478 0.000000 8.915607 10.307823 1.545344 0.000000 6.352375 7.741989 1.545404 2.582328 0.000000 10.160190 11.697956 2.582413 1.545426 3.965576 0.000000 4.996005 6.649750 2.581982 3.965096 1.545034 5.164395 0.000000 11.487981 12.880893 3.965964 2.582945 5.165273 1.545530 6.511606 0.000000 3.818520 5.194565 3.963537 5.161876 2.579551 6.509226 1.545253 7.744820 0.000000 12.743736 14.254605 5.165997 3.966665 6.512695 2.583583 7.747978 1.545396 9.076803 0.000000 2.420489 4.239770 5.157825 6.505192 3.959714 7.740238 2.575845 9.072103 1.546304 10.323821 0.000000 14.064182 15.456796 6.512677 5.165637 7.747964 3.966812 9.078768 2.582693 10.327510 1.545957 11.646085 0.000000 1.488156 2.737680 6.473522 7.706580 5.124265 9.039340 3.929891 10.289519 2.544725 11.613644 1.529066 12.872201 0.000000 15.320884 16.813567 7.743186 6.508028 9.074441 5.160774 10.325168 3.961661 11.645369 2.577192 12.901009 1.544131 14.185179 0.000000 1.386918 1.357495 8.856751 10.139342 7.559018 11.435903 6.280691 12.721085 4.983777 14.017407 3.719566 15.303050 2.453566 16.593288 0.000000 2.392199 2.451981 9.955011 11.306683 8.744528 12.535843 7.375722 13.876900 6.202552 15.118400 4.805090 16.451090 3.748714 17.694778 1.422529 0.000000 3.668108 2.832878 11.239766 12.548472 9.971009 13.821949 8.658143 15.128194 7.400022 16.405371 6.083089 17.708722 4.873975 18.982478 2.420430 1.405302 0.000000 3.604721 1.367618 10.505249 11.625255 9.071531 13.033959 8.011232 14.189987 6.542178 15.581373 5.605027 16.759771 4.105175 18.133197 2.329118 2.778465 2.426869 0.000000 4.155187 2.444364 11.503864 12.707408 10.130396 14.066363 8.953205 15.286847 7.559428 16.636138 6.434664 17.866914 5.030476 19.203569 2.768574 2.442307 1.420800 1.408762 0.000000 7.653486 9.353243 1.110297 2.180091 2.180071 2.810159 2.810857 4.253450 4.251112 5.283302 5.275824 6.691720 6.653685 7.821558 8.962141 9.990681 11.302604 10.706980 11.643794 0.000000 7.652890 9.362179 1.110276 2.180080 2.180239 2.811799 2.810366 4.253708 4.252802 5.284766 5.275057 6.692242 6.656906 7.822734 8.965258 9.990716 11.305633 10.717793 11.651835 1.775902 0.000000 9.051688 10.297657 2.180171 1.110277 2.810203 2.179942 4.252628 2.811977 5.278151 4.254146 6.684719 5.283637 7.782719 6.687611 10.220440 11.433049 12.631779 11.585092 12.713415 2.536291 3.095679 0.000000 9.052668 10.307781 2.180241 1.110261 2.811962 2.180040 4.253420 2.810742 5.281246 4.253855 6.685504 5.282568 7.787232 6.686961 10.224845 11.434550 12.636109 11.597173 12.722688 3.095738 2.535048 1.775884 0.000000 6.543064 7.730006 2.179756 2.810616 1.110310 4.252301 2.180258 5.282854 2.806686 6.690699 4.249274 7.826323 5.239504 9.203075 7.668683 8.908318 10.076772 9.021593 10.139319 2.534878 3.095481 2.581258 3.135559 0.000000 6.542812 7.740915 2.179900 2.810167 1.110288 4.253265 2.180168 5.282667 2.809406 6.691651 4.248800 7.826393 5.243837 9.203835 7.672658 8.908821 10.080546 9.034477 10.148744 3.095463 2.535876 3.131940 2.582700 1.775893 0.000000 10.216609 11.851308 2.811475 2.180111 4.253020 1.110308 5.282627 2.180218 6.687928 2.811973 7.819301 4.254804 9.168903 5.278432 11.517455 12.564081 13.872871 13.196495 14.180574 2.582051 3.136274 2.534856 3.095574 4.443892 4.787291 0.000000 10.216163 11.859202 2.810280 2.180172 4.253434 1.110337 5.281970 2.180221 6.689400 2.812653 7.818672 4.255078 9.171671 5.278833 11.520172 12.564073 13.875545 13.206259 14.187866 3.131688 2.582533 3.095563 2.536224 4.786815 4.447067 1.775784 0.000000 5.109539 6.917165 2.810416 4.253295 2.180411 5.281985 1.110018 6.690963 2.179817 7.826773 2.804065 9.208388 4.220127 10.384198 6.428262 7.423294 8.739263 8.274376 9.132398 2.582215 3.132273 4.446963 4.787996 2.537243 3.095976 5.164266 5.459127 0.000000 5.106479 6.925539 2.813263 4.254810 2.180504 5.285632 1.110029 6.693086 2.179989 7.830481 2.800764 9.210909 4.222026 10.387773 6.429871 7.421281 8.740687 8.284515 9.139334 3.137716 2.584786 4.788643 4.446706 3.096115 2.534949 5.465868 5.167318 1.775855 0.000000 11.594062 12.872623 4.253882 2.811098 5.282747 2.180244 6.690743 1.110391 7.822742 2.179902 9.201836 2.810706 10.346653 4.250211 12.785884 13.980246 15.197483 14.156919 15.291780 4.447290 4.788145 2.583061 3.132780 5.164319 5.460048 2.536128 3.095799 6.816239 7.044678 0.000000 11.594235 12.880627 4.253484 2.811750 5.283723 2.180246 6.690726 1.110402 7.824650 2.179991 9.201849 2.810523 10.349760 4.249906 12.788956 13.980796 15.200529 14.166785 15.299246 4.787570 4.445395 3.135924 2.582427 5.462947 5.165127 3.095793 2.535569 7.042647 6.816032 1.775794 0.000000 4.130636 5.194503 4.248615 5.275900 2.804368 6.685489 2.178842 7.820113 1.110130 9.203068 2.184880 10.383072 2.779348 11.743455 5.157212 6.435457 7.550011 6.492164 7.586219 4.783110 4.444507 5.451563 5.159140 3.124656 2.576447 7.036987 6.812248 3.094455 2.535734 7.939314 7.741564 0.000000 4.130380 5.181437 4.248534 5.277849 2.807347 6.684974 2.178603 7.821481 1.110169 9.202522 2.185140 10.384022 2.773737 11.743031 5.151837 6.433721 7.544792 6.477551 7.575332 4.439314 4.784543 5.157956 5.459891 2.576702 3.134141 6.807076 7.037905 2.532276 3.094428 7.741015 7.945483 1.776274 0.000000 12.790784 14.382605 5.286243 4.256035 6.693486 2.814014 7.829303 2.181161 9.207724 1.110382 10.385250 2.179893 11.716718 2.803665 14.086003 15.143859 16.450302 15.719449 16.734742 5.167634 5.466467 4.447895 4.789603 6.815757 7.044957 2.585583 3.137637 7.749849 7.955381 2.536294 3.096371 9.463376 9.293390 0.000000 12.790618 14.389552 5.285587 4.256290 6.694028 2.813665 7.828961 2.181187 9.209094 1.110375 10.384939 2.180039 11.719199 2.803411 14.088501 15.144029 16.452807 15.728138 16.741322 5.462801 5.168466 4.790090 4.449108 7.044569 6.818790 3.135940 2.585934 7.949318 7.753251 3.096319 2.536786 9.297908 9.464180 1.775722 0.000000 2.631418 4.644730 5.292821 6.698769 4.260045 7.836747 2.820771 9.216692 2.187108 10.400787 1.107170 11.763053 2.162124 12.965952 3.953272 4.863633 6.187021 5.972658 6.675763 5.474857 5.174861 7.049766 6.820541 4.794052 4.449035 7.961142 7.757391 3.147435 2.590083 9.475022 9.304951 2.540027 3.102446 10.496939 10.343320 0.000000 2.636035 4.638663 5.286874 6.695723 4.258399 7.830380 2.814978 9.212860 2.187106 10.394364 1.107173 11.758680 2.161923 12.959622 3.952864 4.866301 6.186641 5.965494 6.671087 5.169506 5.463256 6.821353 7.047658 4.453774 4.792217 7.751558 7.949941 2.587293 3.132821 9.304983 9.471344 3.102294 2.545141 10.337140 10.486766 1.779016 0.000000 14.147092 15.452609 6.687785 5.279963 7.823519 4.250849 9.204131 2.807886 10.383552 2.178179 11.743443 1.109381 12.916421 2.182352 15.355505 16.534791 17.766527 16.736181 17.873532 7.039466 6.811933 5.459205 5.161041 7.945113 7.743740 4.785495 4.444244 9.463045 9.296746 3.130640 2.578616 10.320170 10.473790 3.093555 2.534014 11.828389 11.958258 0.000000 14.147544 15.446570 6.688564 5.280154 7.823437 4.251282 9.204708 2.808297 10.382710 2.178170 11.744017 1.109387 12.914541 2.182260 15.353556 16.534925 17.764533 16.728469 17.867773 6.813295 7.040699 5.162324 5.457572 7.743582 7.943917 4.444658 4.786132 9.296459 9.466058 2.579264 3.130929 10.469809 10.320276 2.533383 3.093651 11.963094 11.827608 1.774351 0.000000 2.122628 2.662586 6.709980 7.847640 5.304789 9.226764 4.272210 10.410507 2.834847 11.773163 2.200893 12.980874 1.106222 14.327001 2.720833 4.058171 5.027665 3.950495 4.995466 6.828672 7.062813 7.766159 7.974743 5.184923 5.489704 9.312793 9.486546 4.457149 4.804602 10.349207 10.506544 3.166971 2.608243 11.842551 11.980068 3.102264 2.536847 13.054034 12.928459 0.000000 2.122320 2.674728 6.711255 7.845799 5.301725 9.228434 4.273377 10.409441 2.830722 11.774924 2.200996 12.980368 1.106336 14.328711 2.726275 4.061014 5.033391 3.962902 5.005147 7.061087 6.838501 7.963436 7.768746 5.476148 5.186053 9.485572 9.321846 4.804113 4.466652 10.498140 10.351168 2.609608 3.151437 11.979438 11.850636 2.540650 3.102375 12.929771 13.048247 1.787042 0.000000 15.401308 16.967171 7.864668 6.726556 9.244673 5.320570 10.427358 4.285031 11.788561 2.845119 12.991292 2.197979 14.311827 1.106559 16.694137 17.758414 19.064666 18.298046 19.334459 7.986670 7.786923 7.076112 6.847639 9.501064 9.333640 5.500625 5.204405 10.519468 10.371700 4.815214 4.472918 11.855985 11.987870 3.167882 2.618498 12.961751 13.076285 2.547340 3.108433 14.536833 14.429728 0.000000 16.243100 17.660740 8.673567 7.362892 9.944364 6.100820 11.250306 4.781708 12.523467 3.540918 13.823071 2.205223 15.068004 1.105662 17.493517 18.626009 19.894749 18.964857 20.068510 8.791443 8.792831 7.465698 7.465515 10.019814 10.020697 6.267766 6.269003 11.341704 11.345129 4.938253 4.939144 12.580889 12.580878 3.819522 3.821023 13.914386 13.908881 2.532391 2.529876 15.178679 15.179363 1.787570 0.000000 15.398202 16.958674 7.861881 6.723936 9.241598 5.317529 10.424388 4.283086 11.784686 2.841989 12.988316 2.197827 14.306916 1.106580 16.688973 17.754924 19.059324 18.288088 19.325989 7.782901 7.985272 6.845959 7.073024 9.329482 9.498820 5.200850 5.497194 10.365116 10.520936 4.472743 4.813264 11.984468 11.850282 2.615272 3.162562 13.081855 12.952407 3.108465 2.549463 14.420474 14.533695 1.785511 1.787558 0.000000 2.603655 3.421296 9.879402 11.301021 8.789598 12.439041 7.336197 13.839115 6.339308 15.007704 4.838773 16.391423 4.086633 17.574040 2.181067 1.092865 2.196444 3.869912 3.451886 9.844935 9.840320 11.492270 11.489520 9.034916 9.030501 12.411782 12.407660 7.288839 7.281418 13.996064 13.992876 6.673220 6.676545 14.987209 14.983841 4.747784 4.755168 16.517415 16.520694 4.533643 4.532812 17.596407 18.539388 17.595606 0.000000 4.558007 3.928161 12.125369 13.473498 10.907054 14.706021 9.546105 16.045623 8.353706 17.288385 6.974666 18.620718 5.859548 19.864578 3.421722 2.170424 1.095285 3.428055 2.190247 12.148486 12.149694 13.584100 13.586682 11.044388 11.046169 14.724956 14.725960 9.574985 9.574401 16.138803 16.140283 8.537914 8.534636 17.306531 17.307574 7.001460 7.002606 18.698307 18.697634 6.050142 6.054605 19.923060 20.796358 19.918793 2.540931 0.000000 4.458750 2.090261 10.867950 11.883284 9.381667 13.340866 8.461030 14.414069 6.940666 15.849774 6.204295 16.959845 4.675392 18.373847 3.301216 3.873849 3.433892 1.096100 2.185348 11.126755 11.141195 11.780257 11.796190 9.252596 9.269850 13.551759 13.564973 8.791651 8.805567 14.328921 14.342257 6.789438 6.770699 16.029468 16.041246 6.649161 6.639483 16.894967 16.884297 4.378353 4.392768 18.576421 19.162204 18.564102 4.964492 4.355854 0.000000 5.248325 3.423127 12.552388 13.728426 11.158103 15.106265 10.013541 16.303184 8.597230 17.669541 7.511320 18.879724 6.084617 20.232019 3.861506 3.443185 2.199389 2.177207 1.093611 12.704050 12.713595 13.710335 13.721162 11.137273 11.148308 15.232001 15.240783 10.203191 10.211598 16.287849 16.296792 8.586580 8.574298 17.779058 17.787026 7.757406 7.751758 18.870224 18.863139 5.994523 6.004892 20.373996 21.083479 20.364373 4.377227 2.547482 2.526531 0.000000 C17H29NO 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 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,17,19,11,16,18,13,15,2,1/CRV:11.3,12.3,14.3,15.3,17.3,18.2/rA:48ON2CCCCCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s15;s16;s2;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8871758 0.0499097 0.0492446 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= 14878 NPrTT= 73639 LenC2= 10001 LenP2D= 30995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.17D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 215 216 218 218 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -793.655124251414 -793.793196572863 -0.138072321450 -794.072649108962 -0.279452536098 -794.070202004620 0.002447104341 -794.089737511597 -0.019535506976 -794.091032607950 -0.001295096354 -794.091076214370 -0.000043606419 -794.091083061357 -0.000006846987 -794.091502008886 -0.000418947529 -794.091501993523 0.000000015363 -794.091502158711 -0.000000165187 -794.091502193527 -0.000000034817 -794.091502209561 -0.000000016034 -794.091502209798 -0.000000000237 -794.091502209801 -0.000000000002 -794.091502209824 -0.000000000023 -794.091502210 16 7.898141362167e+02 -4.311274799667e+03 1.494097171950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604680. IVT= 206554 IEndB= 206554 NGot= 939524096 MDV= 462638417 LenX= 462638417 LenY= 462576472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484412249. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.00D+02 1.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.33D+02 3.80D+00. 144 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.28D-01 8.18D-02. 141 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.22D-04 9.39D-04. 63 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.52D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.51D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.66D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 643 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.021 4.824 176.382 -0.235 -0.087 129.987 372.336 11.683 334.925 -0.613 -0.550 225.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2745.700S 2017-06-29T08:42:29.000+02:00 -18.78769 -13.99648 -9.98934 -9.94008 -9.93807 -9.92428 -9.91395 -9.91048 -9.89049 -9.88983 -9.88614 -9.88430 -9.88418 -9.88310 -9.88243 -9.88204 -9.88175 -9.88156 -9.87625 -0.97185 -0.85885 -0.73288 -0.73092 -0.72222 -0.70727 -0.69072 -0.67387 -0.64860 -0.61760 -0.58672 -0.57446 -0.55496 -0.53559 -0.51851 -0.51210 -0.50623 -0.50363 -0.47710 -0.44935 -0.43351 -0.43172 -0.42313 -0.41046 -0.39820 -0.39323 -0.38018 -0.37482 -0.37141 -0.36774 -0.35857 -0.35549 -0.35058 -0.33843 -0.33788 -0.32734 -0.32406 -0.31614 -0.30439 -0.29692 -0.28950 -0.28849 -0.28317 -0.27972 -0.27786 -0.27577 -0.27327 -0.27277 -0.26919 -0.26772 -0.25672 -0.24913 -0.21233 -0.20240 -0.05728 -0.03650 0.06210 0.08661 0.08739 0.08911 0.08984 0.09264 0.09793 0.10854 0.11249 0.11856 0.12364 0.12981 0.13105 0.13829 0.14529 0.14773 0.14946 0.15172 0.15300 0.15632 0.16056 0.17096 0.17128 0.17280 0.18186 0.18681 0.18978 0.19067 0.19128 0.19584 0.19918 0.20260 0.20269 0.21211 0.21318 0.21719 0.22487 0.22640 0.23606 0.23693 0.24160 0.24422 0.24732 0.24958 0.25794 0.25930 0.26727 0.27559 0.27931 0.28203 0.29425 0.30018 0.30663 0.30939 0.30984 0.31175 0.31798 0.31967 0.32551 0.32653 0.33213 0.34330 0.34632 0.35381 0.35806 0.36281 0.36613 0.37413 0.38591 0.38887 0.39062 0.39144 0.40004 0.40905 0.41695 0.42239 0.43089 0.43616 0.44746 0.46521 0.46932 0.47547 0.47580 0.48712 0.49580 0.50656 0.51474 0.52065 0.52793 0.54200 0.55307 0.55424 0.55778 0.57258 0.58892 0.59991 0.60842 0.62474 0.63765 0.65360 0.68748 0.75653 0.78868 0.81100 0.82975 0.83787 0.85661 0.86704 0.88591 0.88986 0.90673 0.91094 0.93334 0.94404 0.95951 0.96453 0.96967 0.97269 0.99004 0.99924 1.00090 1.00997 1.02409 1.02689 1.05025 1.06314 1.08678 1.09122 1.09502 1.10888 1.11167 1.12152 1.14240 1.14510 1.16504 1.16707 1.17662 1.17887 1.18171 1.18276 1.18725 1.18954 1.19600 1.22394 1.27926 1.31069 1.33342 1.35551 1.37248 1.42359 1.47482 1.50512 1.57034 1.79381 22.29995 22.46876 22.48435 22.52470 22.53629 22.55871 22.58364 22.60758 22.62751 22.63099 22.65155 22.66848 22.68092 22.68921 22.69548 22.69683 22.71896 31.53164 41.56343 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 44 45 46 47 48 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 H H H H H H -0.264528 -0.053770 -0.385508 -0.384710 -0.384141 -0.382092 -0.381817 -0.372676 -0.378033 -0.353624 -0.398692 -0.356534 -0.287543 -0.696702 0.172721 -0.334209 -0.150858 -0.322357 -0.208463 0.193818 0.193903 0.193112 0.193178 0.193658 0.193784 0.191975 0.191953 0.195309 0.195314 0.189308 0.189319 0.194010 0.193738 0.187654 0.187657 0.210958 0.210720 0.194725 0.194679 0.221040 0.220507 0.209638 0.214874 0.209584 0.254272 0.238128 0.237051 0.229671 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 O N C C C C C C C C C C C C C C C C C -0.264528 -0.053770 0.002214 0.001580 0.003301 0.001835 0.008806 0.005951 0.009715 0.021687 0.022986 0.032869 0.154004 -0.062606 0.172721 -0.079938 0.087270 -0.085305 0.021208 0.00000 1.68905632e-01 -3.42534956e-02 -6.03313542e-04 2.85020832e+02 4.82395263e+00 1.76382087e+02 -2.34517090e-01 -8.74080146e-02 1.29986599e+02 -4.8861 -0.0016 0.0006 0.0013 2.6159 11.1037 15.7650 17.2483 33.6459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8103 15.9664 33.5477 45.1435 50.6651 60.7415 72.7899 94.4250 100.7583 102.1262 125.7204 128.0149 130.5328 146.3332 157.3290 161.6651 171.4038 218.3571 224.3260 238.6324 272.5367 323.1261 390.6971 407.2080 414.5814 471.1393 484.9389 511.0290 515.3737 605.8371 622.6093 722.1559 723.6701 728.8159 736.8733 741.2395 762.4480 777.7650 794.8437 814.2101 836.7164 874.4506 886.9174 887.7895 941.0337 946.7986 949.1117 954.1571 981.0847 987.3777 991.0517 992.6416 1018.3430 1030.6796 1031.6112 1037.5796 1055.0942 1071.7940 1077.6581 1080.4596 1082.3112 1087.6718 1100.5138 1125.1658 1149.9953 1155.5033 1182.4839 1202.6991 1204.4357 1227.6142 1233.9497 1252.1079 1252.7809 1262.2577 1270.6945 1279.8493 1282.3439 1286.8637 1290.2416 1290.3109 1293.5523 1299.4222 1301.3274 1312.5971 1331.5728 1334.3566 1349.5229 1354.5741 1356.9194 1358.7362 1369.3939 1387.3622 1414.8035 1447.7852 1460.9324 1461.1162 1464.0216 1464.5917 1467.6217 1468.9528 1472.9068 1475.5180 1477.3906 1481.9068 1486.1992 1489.6429 1491.2797 1556.8574 1587.0872 2949.5454 2949.8538 2951.3686 2952.1974 2954.1396 2956.6575 2961.3842 2965.8019 2968.7670 2971.2400 2982.6415 2985.4444 2988.6399 2990.0003 2995.8217 2996.9241 3003.9154 3014.0637 3024.8336 3034.0762 3040.9879 3044.9144 3067.5626 3070.3903 3071.1972 3131.2342 3143.9808 3171.2407 3182.4516 4.3408 4.3939 4.0910 1.9676 4.1829 3.5371 1.5923 3.1640 1.6345 3.9690 2.0498 5.1222 2.1828 2.0717 2.1000 2.0983 3.8346 4.9894 1.1364 3.6405 4.2774 3.2894 3.9535 3.1528 3.5076 3.5628 3.1790 3.5145 2.8716 7.0781 6.8719 1.0583 1.0665 1.0810 2.4256 1.1069 1.1295 1.7091 1.1722 6.8520 1.2078 1.3268 1.9002 1.2240 1.2071 7.8379 1.4196 6.8069 5.0051 1.3167 1.1631 4.6643 3.8981 1.0689 2.2283 3.4215 3.1556 2.6559 2.4990 2.0885 2.1575 1.7611 2.2442 3.1612 1.4067 1.0792 1.8443 1.5476 1.2705 1.3983 1.3022 1.2992 2.4896 1.4240 1.1812 1.0413 1.1024 1.4044 1.0794 1.4708 1.1192 1.1023 1.1131 1.3432 10.2373 1.4010 1.4788 1.7049 1.6192 1.6251 1.5851 1.2174 2.0363 2.1606 1.0738 1.0727 1.0675 1.0749 1.0709 1.0858 1.0859 1.0426 1.0866 1.0903 1.0938 1.0952 1.1002 6.4290 5.7978 1.0585 1.0586 1.0590 1.0592 1.0591 1.0594 1.0592 1.0587 1.0586 1.0365 1.0961 1.0970 1.0597 1.0985 1.1004 1.0566 1.1025 1.1040 1.1047 1.1046 1.1045 1.1048 1.1007 1.0993 1.1073 1.0886 1.0899 1.0954 1.0999 0.0006 0.0007 0.0027 0.0024 0.0063 0.0077 0.0050 0.0166 0.0098 0.0244 0.0191 0.0495 0.0219 0.0261 0.0306 0.0323 0.0664 0.1402 0.0337 0.1221 0.1872 0.2024 0.3556 0.3080 0.3552 0.4660 0.4405 0.5408 0.4494 1.5307 1.5695 0.3252 0.3291 0.3383 0.7760 0.3583 0.3868 0.6091 0.4363 2.6763 0.4982 0.5978 0.8807 0.5684 0.6298 4.1397 0.7534 3.6512 2.8384 0.7563 0.6731 2.7078 2.3817 0.6690 1.3972 2.1703 2.0698 1.7976 1.7099 1.4365 1.4890 1.2275 1.6014 2.3580 1.0961 0.8490 1.5194 1.3189 1.0859 1.2416 1.1682 1.2001 2.3021 1.3367 1.1237 1.0050 1.0681 1.3702 1.0587 1.4428 1.1034 1.0966 1.1106 1.3634 10.6946 1.4697 1.5868 1.8431 1.7565 1.7677 1.7513 1.3806 2.4016 2.6683 1.3503 1.3493 1.3481 1.3585 1.3590 1.3805 1.3881 1.3374 1.3973 1.4107 1.4234 1.4319 1.4416 9.1810 8.6042 5.4256 5.4274 5.4347 5.4388 5.4458 5.4566 5.4728 5.4865 5.4970 5.3915 5.7449 5.7608 5.5766 5.7863 5.8190 5.5914 5.8615 5.9093 5.9551 5.9910 6.0177 6.0350 6.1024 6.1058 6.1535 6.2886 6.3472 6.4906 6.5631 0.0463 0.0508 0.3852 0.0020 0.1482 0.8377 0.0379 1.3535 0.3022 0.7666 2.2209 0.2037 0.0413 2.2524 0.0004 0.7269 1.1822 1.4690 0.0001 2.6069 1.2272 1.6699 0.9312 1.3229 3.6649 0.2930 0.5136 0.1257 5.3982 4.0366 3.6736 18.5227 0.1148 7.6539 14.2486 0.0015 3.3454 80.3350 0.4492 13.0276 0.3872 0.8896 5.3387 0.4729 0.1635 68.0246 1.4799 27.7703 0.1395 0.3226 0.4988 16.2242 3.2123 0.0282 9.1228 5.5798 4.5703 0.5842 3.6871 0.0932 0.2400 4.2933 25.4245 5.8285 0.6418 11.6529 0.0316 0.1349 20.5756 0.0174 1.0549 0.0906 250.2906 46.7326 0.2636 0.0072 0.7735 6.6655 0.0348 1.4976 0.0540 0.1011 0.0717 0.1038 56.6380 0.2963 5.5507 0.0519 0.4296 2.4704 39.6280 11.1462 31.3132 149.1131 0.0769 0.0024 0.0348 0.0785 0.2234 0.7226 0.5782 12.3073 0.5554 1.6380 0.0671 10.3513 35.1165 26.7272 152.3632 0.0320 0.0109 0.0512 0.6889 0.0607 2.7977 1.5179 84.7764 229.1401 37.8878 0.0089 0.0743 12.1307 0.2273 0.4122 55.3113 0.6357 0.2456 8.0901 0.0049 81.1139 181.4460 98.8628 55.6676 98.4976 15.3305 13.4126 24.4347 8.7918 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 1 1 1 1 1 1 0.02 -0.02 0.03 -0.03 0.02 -0.01 0.00 -0.07 0.10 0.01 -0.05 0.08 0.00 -0.08 0.14 0.00 -0.02 0.02 0.00 -0.08 0.14 0.02 0.01 -0.01 0.00 -0.08 0.15 0.00 0.04 -0.08 0.01 -0.07 0.12 0.02 0.08 -0.11 -0.01 -0.04 0.10 0.00 0.12 -0.19 0.00 0.01 -0.03 0.03 0.04 -0.11 0.01 0.08 -0.17 -0.05 0.05 -0.07 -0.02 0.08 -0.15 0.01 -0.06 0.09 -0.03 -0.08 0.09 0.05 -0.03 0.10 -0.01 -0.07 0.10 0.02 -0.06 0.15 0.00 -0.10 0.15 0.01 -0.01 0.01 -0.05 -0.04 0.01 0.01 -0.07 0.13 0.00 -0.09 0.13 0.07 0.02 0.01 0.00 -0.01 0.01 0.00 -0.10 0.16 -0.01 -0.06 0.16 0.02 0.06 -0.09 -0.06 0.03 -0.09 0.03 -0.08 0.11 0.00 -0.05 0.11 0.00 0.06 -0.10 0.08 0.09 -0.10 -0.05 -0.01 0.12 0.01 -0.07 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