Gaussian 09 GINC-KIMIK2020 CBGUSER 000290331 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22385.inp" -scrdir="/scratch/" chk=000290331.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 16 16 16 18 18 19 19 20 20 22 22 22 14 17 21 22 6 8 17 14 17 36 7 11 23 9 12 24 10 14 16 10 25 26 27 28 13 29 30 15 18 15 31 32 19 33 34 35 20 37 21 38 21 39 40 41 42 1.2027 1.2075 1.3772 1.4479 1.4881 1.5047 1.4165 1.419 1.4418 1.0159 1.5527 1.5389 1.1271 1.5433 1.5106 1.1208 1.5388 1.5671 1.5232 1.5306 1.1074 1.1078 1.1089 1.1092 1.5298 1.1076 1.1087 1.4124 1.4017 1.5044 1.1137 1.1105 1.3976 1.0988 1.0989 1.0995 1.3963 1.0912 1.4064 1.0876 1.4005 1.0834 1.0937 1.098 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 8 14 14 17 4 4 4 7 7 11 6 6 6 9 9 12 4 4 4 10 10 14 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 13 13 29 7 7 15 11 11 11 15 15 31 1 1 5 12 12 13 8 8 8 33 33 34 2 2 4 12 12 20 15 15 21 18 18 21 3 3 19 3 3 3 40 40 41 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 17 17 17 36 36 7 11 23 11 23 23 9 12 24 12 24 24 10 14 16 14 16 16 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 15 18 18 15 31 32 31 32 32 5 8 8 13 19 19 33 34 35 34 35 35 4 5 5 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.8815 120.9932 120.9663 111.5686 112.4143 124.8998 122.6374 111.0137 109.3682 107.3114 111.2064 108.8637 108.9749 111.296 111.0702 107.3818 109.9139 108.3879 108.685 111.5178 102.3527 110.754 109.3657 113.4091 108.8296 111.4009 109.7637 109.8212 109.6617 110.5479 105.4762 111.5962 109.5379 110.2162 110.2844 109.6652 105.3571 109.6688 110.1418 110.392 110.3344 110.4119 105.8368 122.2224 118.4151 119.3572 113.7962 109.8045 109.3102 108.2118 110.1722 105.1871 124.368 129.2768 106.3544 122.0972 119.8994 117.9706 111.1995 111.875 111.2626 107.5319 107.9107 106.8385 128.2258 124.9735 106.7433 121.6516 119.6086 118.7398 119.3355 121.6358 119.0282 118.0445 120.1427 121.8126 112.6811 125.6126 121.7063 110.3447 101.7557 110.3459 110.9653 111.991 110.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 22 22 21 21 21 8 8 8 17 17 17 6 6 6 17 17 17 6 6 8 8 17 17 36 36 14 14 36 36 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 12 12 12 24 24 24 6 6 9 9 24 24 4 4 4 14 14 14 16 16 16 4 4 10 10 16 16 4 4 4 10 10 10 14 14 14 7 7 7 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 7 7 18 18 7 7 15 15 11 11 31 31 32 32 12 12 13 13 12 12 37 37 15 15 38 38 18 18 39 39 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 19 20 40 41 42 7 11 23 7 11 23 10 14 16 10 14 16 2 5 2 5 1 8 1 8 2 4 2 4 9 12 24 9 12 24 9 12 24 13 29 30 13 29 30 13 29 30 10 25 26 10 25 26 10 25 26 15 18 15 18 15 18 9 27 28 9 27 28 9 27 28 1 5 1 5 1 5 33 34 35 33 34 35 33 34 35 8 27 28 8 27 28 8 27 28 15 31 32 15 31 32 15 31 32 13 19 13 19 20 37 20 37 12 19 12 19 12 19 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 19 179.3154 -0.5913 -61.9289 -179.7653 62.3658 -42.9092 80.169 -161.7591 106.4728 -130.4491 -12.3771 42.67 159.4927 -84.638 -109.3215 7.5012 123.3705 23.184 -159.4922 175.1841 -7.4921 -179.8428 0.4448 -2.3257 177.9619 -178.2937 4.272 4.1244 -173.3099 48.2894 171.1054 -70.1864 -73.7239 49.092 167.8003 166.2009 -70.9832 47.7251 174.1432 52.5309 -63.9855 -62.8931 175.4946 58.9782 57.1162 -64.4962 178.9875 -57.7645 -179.4206 65.0545 178.7578 57.1017 -58.4232 60.1051 -61.551 -177.0759 -19.8515 160.992 103.7581 -75.3984 -137.7722 43.0713 -47.6535 -170.0726 74.4508 -160.1314 77.4495 -38.027 78.203 -44.2161 -159.6926 175.6893 -4.6174 -65.9529 113.7404 58.4346 -121.872 -169.5745 -49.3165 70.102 64.1634 -175.5785 -56.1601 -57.8014 62.4567 -178.1249 57.4651 179.4548 -64.956 179.1804 -58.8298 56.7593 -64.9363 57.0534 172.6426 45.2451 -76.2107 168.8776 166.7417 45.286 -69.6257 -76.6143 161.9299 47.0182 3.7731 -178.3526 -177.0781 0.7962 178.4768 -1.553 -0.7044 179.2657 -16.7218 165.3646 105.6156 -72.298 -139.8852 42.2012 -0.3003 179.9439 177.6608 -2.095 0.1055 179.981 -179.8649 0.0106 179.7771 -0.312 -0.4607 179.4502 -179.6914 0.4097 0.4352 -179.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12948 LenP2D= 41745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00434 0.00523 0.00566 0.00665 0.01032 0.01063 0.01131 0.01197 0.01277 0.01372 0.01573 0.01971 0.02005 0.02038 0.02054 0.02070 0.02096 0.02104 0.02114 0.02342 0.02825 0.03107 0.03560 0.04052 0.04234 0.04370 0.04552 0.04831 0.05059 0.05137 0.05206 0.05505 0.05550 0.05578 0.05821 0.05846 0.06207 0.06594 0.06734 0.07667 0.07777 0.07889 0.08059 0.08186 0.09429 0.09551 0.09955 0.10598 0.11366 0.12463 0.13288 0.13861 0.15753 0.15942 0.15999 0.16000 0.16000 0.16005 0.16031 0.16054 0.16178 0.16394 0.16648 0.18317 0.19610 0.21980 0.22445 0.23068 0.23739 0.24608 0.24713 0.24946 0.25148 0.25442 0.25653 0.26367 0.27125 0.27278 0.27760 0.28211 0.28648 0.29556 0.30242 0.30754 0.31041 0.31478 0.31788 0.32207 0.32525 0.32665 0.32702 0.32745 0.32835 0.32871 0.32874 0.33031 0.33796 0.33841 0.33899 0.34003 0.34396 0.34541 0.34748 0.35148 0.35717 0.37479 0.38915 0.39552 0.40386 0.40643 0.41416 0.44193 0.45055 0.45218 0.45667 0.47621 0.50416 0.83534 1.02280 RFO step: Lambda=-2.07067630D-06. 1 2 3 0.00151067 0.00000167 0.00000000 0.00000179 0.00000142 0.00000142 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 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 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.37041 2.37440 2.65496 2.76687 2.79222 2.81804 2.62582 2.63513 2.71203 1.92809 2.94387 2.92258 2.09345 2.94751 2.89286 2.09942 2.94141 2.93464 2.92914 2.92121 2.08926 2.09225 2.08727 2.09353 2.91449 2.08817 2.08948 2.69604 2.67438 2.88393 2.09782 2.09013 2.66774 2.08628 2.08556 2.08318 2.66575 2.07450 2.67106 2.07048 2.67783 2.06718 2.09308 2.07846 2.09320 2.04875 2.15587 2.12614 1.96518 1.97479 2.18177 2.12622 1.91762 1.98368 1.83415 1.94821 1.90101 1.87359 1.93945 1.95090 1.86999 1.94564 1.86003 1.89328 1.90466 1.78138 1.98674 1.94488 1.95641 1.88269 1.94812 1.90205 1.91690 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1.98337 1.83449 1.94799 1.90134 1.87376 1.93960 1.95088 1.87016 1.94587 1.85970 1.89304 1.90422 1.78139 1.98671 1.94518 1.95613 1.88321 1.94805 1.90227 1.91683 1.90857 1.93563 1.84962 1.93146 1.90297 1.90488 1.94363 1.90688 1.87278 1.90538 1.90729 1.93506 1.92440 1.91455 1.87714 2.13995 2.07642 2.06668 1.96617 1.89955 1.92440 1.89957 1.91762 1.85280 2.22226 2.20821 1.85258 2.11542 2.08622 2.08107 1.89672 1.93262 1.94965 1.89532 1.89517 1.89331 2.24637 2.18710 1.84961 2.13582 2.07697 2.07037 2.11573 2.10474 2.06270 2.07042 2.09181 2.12096 2.01552 2.17633 2.09134 1.94401 1.83519 1.94349 1.91389 1.91158 1.91429 -3.14001 0.00385 -1.07827 3.13314 1.06116 -0.79360 1.40275 -2.83670 2.04122 -2.04562 -0.00188 0.81876 2.87861 -1.38040 -2.04120 0.01865 2.04282 0.21786 -2.90804 3.08329 -0.04260 3.11755 -0.04123 0.00656 3.13097 -3.07356 0.05302 0.03853 -3.11808 0.81733 3.00360 -1.20788 -1.39901 0.78726 2.85896 2.81818 -1.27874 0.79296 2.98769 0.88171 -1.18438 -1.11547 3.06174 0.99565 0.96694 -1.13903 3.07806 -0.99317 -3.10305 1.16098 3.10094 0.99107 -1.02809 1.03848 -1.07139 -3.09055 -0.26910 2.89016 1.91369 -1.21023 -2.32716 0.83211 -0.86983 -3.01334 1.22920 -2.82370 1.31598 -0.72467 1.34683 -0.79668 -2.83733 3.13814 0.01355 -1.11467 2.04392 1.04004 -2.08455 -2.86740 -0.78704 1.32526 1.24426 -2.95857 -0.84627 -0.90378 1.17658 -2.99431 1.02167 3.14136 -1.07616 3.12786 -1.03563 1.03003 -1.12178 0.99791 3.06358 0.88348 -1.22487 3.03266 2.97896 0.87061 -1.15505 -1.24010 2.93474 0.90908 0.06944 -3.10535 -3.08972 0.01866 3.11173 -0.03692 -0.01294 3.12159 -0.38242 2.79228 1.72592 -1.38256 -2.53538 0.63932 -0.01017 3.13673 3.09887 -0.03741 -0.00177 3.13778 -3.13632 0.00323 3.13894 -0.00479 -0.00784 3.13162 -3.13325 0.01070 0.01042 -3.12882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000577 0.000066 0.009855 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017526e-06 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 16 16 16 18 18 19 19 20 20 22 22 22 14 17 21 22 6 8 17 14 17 36 7 11 23 9 12 24 10 14 16 10 25 26 27 28 13 29 30 15 18 15 31 32 19 33 34 35 20 37 21 38 21 39 40 41 42 1.2544 1.2565 1.4049 1.4642 1.4776 1.4912 1.3895 1.3944 1.4351 1.0203 1.5578 1.5466 1.1078 1.5598 1.5308 1.111 1.5565 1.5529 1.55 1.5458 1.1056 1.1072 1.1045 1.1078 1.5423 1.105 1.1057 1.4267 1.4152 1.5261 1.1101 1.1061 1.4117 1.104 1.1036 1.1024 1.4107 1.0978 1.4135 1.0957 1.417 1.0939 1.1076 1.0999 1.1077 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 6 6 8 14 14 17 4 4 4 7 7 11 6 6 6 9 9 12 4 4 4 10 10 14 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 13 13 29 7 7 15 11 11 11 15 15 31 1 1 5 12 12 13 8 8 8 33 33 34 2 2 4 12 12 20 15 15 21 18 18 21 3 3 19 3 3 3 40 40 41 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 17 17 17 36 36 7 11 23 11 23 23 9 12 24 12 24 24 10 14 16 14 16 16 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 15 18 18 15 31 32 31 32 32 5 8 8 13 19 19 33 34 35 34 35 35 4 5 5 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 117.3846 123.5225 121.8191 112.5965 113.147 125.0061 121.8232 109.8716 113.6566 105.0888 111.6243 108.9196 107.3485 111.1223 111.7783 107.1425 111.4772 106.5719 108.4768 109.1292 102.0653 113.832 111.4336 112.0941 107.8704 111.6192 108.9796 109.8301 109.3516 110.9207 105.9626 110.6909 109.0432 109.1381 111.344 109.258 107.2827 109.1712 109.2816 110.8762 110.2601 109.6983 107.5401 122.6109 118.9666 118.4154 112.6538 108.8335 110.2591 108.8426 109.884 106.1414 127.3098 126.5361 106.1443 121.2072 119.5376 119.2281 108.6774 110.749 111.7322 108.5822 108.5609 108.4656 128.7083 125.309 105.9713 122.3687 119.0065 118.6236 121.2034 120.6073 118.1886 118.6226 119.8621 121.5152 115.4808 124.676 119.8431 111.3832 105.118 111.3577 109.6608 109.5452 109.683 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D125 D126 D127 D128 D129 D130 D131 D132 D133 22 22 21 21 21 8 8 8 17 17 17 6 6 6 17 17 17 6 6 8 8 17 17 36 36 14 14 36 36 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 12 12 12 24 24 24 6 6 9 9 24 24 4 4 4 14 14 14 16 16 16 4 4 10 10 16 16 4 4 4 10 10 10 14 14 14 7 7 7 25 25 25 26 26 26 6 6 6 29 29 29 30 30 30 7 7 18 18 7 7 15 15 11 11 31 31 32 32 12 12 13 13 12 12 37 37 15 15 38 38 18 18 39 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 19 20 40 41 42 7 11 23 7 11 23 10 14 16 10 14 16 2 5 2 5 1 8 1 8 2 4 2 4 9 12 24 9 12 24 9 12 24 13 29 30 13 29 30 13 29 30 10 25 26 10 25 26 10 25 26 15 18 15 18 15 18 9 27 28 9 27 28 9 27 28 1 5 1 5 1 5 33 34 35 33 34 35 33 34 35 8 27 28 8 27 28 8 27 28 15 31 32 15 31 32 15 31 32 13 19 13 19 20 37 20 37 12 19 12 19 12 19 21 38 21 38 21 39 21 39 3 20 3 20 3 19 3 -179.9163 0.2196 -61.786 179.5247 60.8222 -45.4299 80.4532 -162.4644 117.0211 -117.0958 -0.0134 46.8066 164.8186 -79.2392 -117.0817 0.9303 116.8725 12.3126 -166.4936 176.5132 -2.293 178.737 -2.3514 0.4853 179.3969 -175.9177 2.9407 2.3969 -178.7447 46.8629 172.1038 -69.1859 -80.1676 45.0732 163.7836 161.4761 -73.2831 45.4273 171.1545 50.4888 -67.8796 -63.8962 175.4381 57.0697 55.3952 -65.2706 176.3611 -56.9286 -177.8082 66.5224 177.6621 56.7825 -58.8869 59.4712 -61.4084 -177.0778 -15.3841 165.6017 109.6602 -69.3541 -133.2988 47.687 -49.7506 -172.5672 70.5314 -161.7035 75.4799 -41.4215 77.2889 -45.5277 -162.4291 179.7716 0.8489 -63.8748 117.2026 59.5699 -119.3527 -164.1441 -44.9496 76.0898 71.3878 -169.4177 -48.3784 -51.6546 67.5399 -171.4207 58.5053 179.975 -61.7051 179.1677 -59.3626 58.9573 -64.3253 57.1444 175.4643 50.6208 -70.1844 173.7757 170.6862 49.881 -66.1589 -71.0606 168.1342 52.0942 3.9642 -177.9442 -177.0164 1.0753 178.3096 -2.0975 -0.7463 178.8465 -21.9169 159.9857 98.8831 -79.2144 -145.2807 36.6218 -0.5876 179.7224 177.542 -2.1479 -0.0981 179.7835 -179.6925 0.1892 179.8571 -0.2718 -0.4457 179.4255 -179.5303 0.6111 0.5901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619387 0.000000 10.836276 8.924224 0.000000 3.575044 2.362517 7.846780 0.000000 2.320988 2.352218 9.969162 2.293971 0.000000 4.947553 2.980626 6.406078 1.488132 3.685453 0.000000 5.257872 4.036280 5.671797 2.506536 4.397141 1.552741 0.000000 2.507733 3.589512 8.438296 1.504672 2.392038 2.604729 2.996150 0.000000 4.638392 4.910855 6.342106 2.888815 4.511899 2.556071 1.543321 2.538637 0.000000 3.151443 4.494812 7.850630 2.516079 3.418867 3.005115 2.539397 1.538844 1.530615 0.000000 5.725090 4.081581 6.110477 2.470137 4.726299 1.538868 2.551038 3.289840 3.177729 3.835644 0.000000 6.733187 5.170464 4.161564 3.834021 5.858309 2.525722 1.510560 4.394668 2.500347 3.865242 2.903814 0.000000 7.169836 5.066372 4.800130 3.815530 6.078795 2.508585 3.018404 4.691296 3.896839 4.939327 1.529764 2.552697 0.000000 1.202701 3.528558 9.862022 2.393488 1.419030 3.797543 4.251307 1.567117 3.878535 2.534407 4.652781 5.736271 6.083697 0.000000 7.506158 5.595582 3.615375 4.311300 6.527999 2.869390 2.559674 5.032430 3.484010 4.819255 2.541769 1.412412 1.504411 6.458285 0.000000 3.081118 4.629790 8.767911 2.491721 3.471166 3.349163 3.906753 1.523245 3.239740 2.559464 3.331954 5.048467 4.778858 2.513370 5.371932 0.000000 3.524086 1.207516 8.825116 1.416547 1.441842 2.527929 3.502677 2.416142 4.052132 3.426396 3.648218 4.835037 4.871409 2.377573 5.370176 3.522617 0.000000 7.553249 6.187942 3.702056 4.994974 6.805993 3.805496 2.502358 5.399960 3.167181 4.545517 4.301303 1.401731 3.825053 6.647036 2.429194 6.157346 5.883637 0.000000 8.870237 6.880833 2.316968 5.707752 7.915876 4.256580 3.832819 6.398929 4.648381 6.079378 3.812928 2.432287 2.487702 7.841475 1.397563 6.665025 6.736697 2.796340 0.000000 8.914342 7.378938 2.470680 6.250613 8.152539 4.949606 3.804762 6.700038 4.423139 5.869477 5.173874 2.443089 4.330401 8.003346 2.827246 7.323963 7.160855 1.396311 2.451427 0.000000 9.482490 7.660568 1.377215 6.526628 8.619718 5.106312 4.300132 7.104888 5.013471 6.506850 4.952956 2.790644 3.784185 8.506960 2.420115 7.520560 7.507241 2.397869 1.406375 1.400469 0.000000 11.709327 9.931374 1.447940 8.895181 10.915588 7.492272 6.561163 9.407373 7.142932 8.642666 7.364968 5.085866 6.138129 10.784229 4.835576 9.835052 9.829012 4.266418 3.658640 2.873335 2.420400 0.000000 5.609259 2.526369 6.439902 2.117302 3.942965 1.127062 2.193834 3.494143 3.510353 3.935481 2.183181 2.863083 2.720548 4.416227 3.087617 4.335010 2.567987 4.039325 4.355064 5.087393 5.193865 7.519266 0.000000 5.253012 3.799952 6.133994 2.815791 4.228244 2.169540 1.120773 3.348977 2.174682 2.771288 3.489434 2.150042 3.926133 4.273273 3.363389 4.556149 3.399563 2.677561 4.518240 4.038294 4.769097 6.867129 2.412070 0.000000 5.293372 5.779952 6.158790 3.921614 5.346037 3.514695 2.182633 3.495343 1.107369 2.170170 4.147614 2.722366 4.616153 4.674085 3.876741 4.203599 4.968839 2.867790 4.820337 4.056411 4.875861 6.759806 4.345368 2.513973 0.000000 5.046234 5.479435 6.173112 3.257333 5.080633 2.841152 2.183716 2.836408 1.107827 2.181830 2.884436 2.734028 3.564930 4.332108 3.320662 2.984033 4.596237 3.538909 4.410463 4.588097 4.928057 7.077161 3.898547 3.097677 1.763021 0.000000 3.133751 5.483844 8.444217 3.463051 4.087721 4.014780 3.503828 2.176913 2.179259 1.108866 4.621349 4.674232 5.724690 2.916862 5.589681 2.697528 4.354404 5.236344 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0.000000 12.848577 10.994419 2.047805 9.926941 12.042324 8.525204 7.645306 10.491315 8.244626 9.768403 8.237107 6.132828 6.958262 11.902650 5.731707 10.826840 10.914097 5.362329 4.430986 3.960600 3.328602 1.099872 8.577619 7.988852 7.878020 8.118316 10.309015 10.028909 9.119639 8.319195 7.227770 6.919464 11.609407 11.322969 10.004110 12.929036 6.047177 4.481806 3.685758 1.804512 0.000000 11.628560 10.331692 2.133547 9.014597 11.073338 7.720140 6.618330 9.379060 6.972382 8.479154 7.579132 5.198069 6.537799 10.782818 5.138486 9.736666 10.081936 4.215874 4.088003 2.868300 2.772147 1.107675 7.939295 6.948980 6.452041 6.874810 8.911977 8.730668 8.575879 7.518806 7.008275 6.630976 10.417300 10.365832 8.915536 11.985657 4.737921 4.512543 2.383609 1.809597 1.804813 0.000000 0.7649688 0.1352485 0.1283588 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= 249 250 250 250 250 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12902 LenP2D= 41500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.46D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.276934546327 -993.158009671340 0.118924874987 -993.587877975366 -0.429868304026 -993.653933454727 -0.066055479361 -993.720740172760 -0.066806718033 -993.736016962942 -0.015276790182 -993.737145978442 -0.001129015499 -993.737220557263 -0.000074578821 -993.737233133600 -0.000012576338 -993.737200442269 0.000032691331 -993.737199977377 0.000000464892 -993.737200952882 -0.000000975504 -993.737201032692 -0.000000079810 -993.737201071686 -0.000000038994 -993.737201074458 -0.000000002772 -993.737201074619 -0.000000000161 -993.737201074577 0.000000000042 -993.737201074614 -0.000000000036 -993.737201075 18 9.897030854724e+02 -5.988122510477e+03 2.169049047056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43887336e+00 -8.09232988e-01 3.42205093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 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 0.051230639 -0.053615806 0.020995301 -0.014070354 0.053395592 -0.045011814 -0.011039141 0.004682049 0.004164675 0.006873408 -0.009589545 -0.018089228 -0.019006315 -0.005057882 0.014990135 0.007978929 0.007491545 -0.000620505 0.004278553 0.002426027 -0.007025874 0.011042539 0.010908924 -0.008649286 -0.001293899 -0.004760955 0.002524685 0.001805092 -0.012594650 -0.001462883 -0.000008785 0.003652833 0.002887583 0.003758237 0.000532882 -0.004741065 0.001025807 0.012262316 0.008250545 -0.046719241 0.058057712 -0.026771396 -0.000916872 0.003275049 0.003942367 0.000339533 -0.001394193 0.013428019 0.012589759 -0.050076570 0.047880674 0.001813377 -0.003744584 -0.002406863 0.003685977 -0.006712739 -0.004717401 -0.002963264 -0.003448683 -0.002391121 0.000467593 0.010433384 0.008216727 -0.005917394 0.009644102 0.007908248 0.004419580 -0.007507208 0.008563318 -0.000076101 -0.000382483 0.006347826 0.000310581 0.001338287 -0.000614809 -0.000410006 0.000194142 -0.000532436 0.000982264 0.002716763 0.000171947 -0.000802778 0.002644383 -0.000468558 -0.000274335 -0.001131141 -0.002557032 -0.003538033 0.001728018 -0.002816876 0.002131279 -0.001654348 0.000618680 -0.000609371 -0.000418545 -0.002172532 0.002136743 -0.003819922 -0.000464811 0.001678912 0.003133177 -0.001754463 -0.000414868 -0.002232165 0.001382419 0.002641339 0.000504365 -0.002453638 0.002558522 -0.002417287 -0.002456057 -0.002413676 0.002847635 0.002352344 -0.004634860 -0.004292147 -0.003324773 -0.001829538 -0.002603733 -0.008778367 -0.005352664 -0.005079460 -0.003794768 -0.001457167 -0.009335143 -0.000548941 0.058057712 0.014313701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.754308646084 -993.754344069835 -0.000035423751 -993.754334871791 0.000009198044 -993.754345003955 -0.000010132164 -993.754345414014 -0.000000410060 -993.754345424550 -0.000000010536 -993.754345425917 -0.000000001367 -993.754345425973 -0.000000000055 -993.754345425976 -0.000000000003 -993.754345426 9 9.889383797455e+02 -5.954985269082e+03 2.152851704321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793581 -18.760244 -18.747124 -14.052464 -14.039348 -10.037422 -10.022270 -9.974203 -9.964933 -9.953234 -9.948768 -9.919812 -9.917923 -9.915850 -9.911225 -9.910153 -9.908961 -9.908246 -9.906172 -9.903839 -9.903651 -9.900250 -0.988061 -0.969007 -0.962117 -0.901197 -0.847105 -0.790836 -0.747932 -0.745960 -0.715112 -0.686935 -0.676232 -0.653927 -0.634614 -0.616410 -0.600714 -0.574962 -0.568647 -0.554347 -0.544336 -0.524887 -0.488873 -0.478054 -0.474429 -0.452516 -0.445158 -0.435602 -0.426607 -0.418812 -0.414625 -0.409034 -0.395873 -0.394693 -0.383543 -0.380664 -0.377416 -0.371403 -0.369813 -0.368010 -0.357155 -0.353644 -0.346819 -0.342009 -0.334016 -0.330027 -0.325107 -0.318288 -0.308766 -0.296430 -0.293622 -0.288503 -0.277842 -0.267255 -0.250240 -0.240595 -0.222603 -0.216944 -0.212254 -0.191358 -0.058035 -0.042018 -0.027046 0.004351 0.041648 0.052781 0.061430 0.080026 0.084309 0.086657 0.088225 0.090576 0.095144 0.101513 0.108778 0.109833 0.121247 0.127422 0.128543 0.132478 0.139264 0.146010 0.150033 0.153591 0.158428 0.159226 0.163527 0.165741 0.173027 0.175461 0.181031 0.184647 0.191855 0.195313 0.197016 0.202358 0.208946 0.220054 0.227325 0.228775 0.230170 0.244077 0.246938 0.253887 0.256567 0.264120 0.273945 0.277977 0.283517 0.286329 0.295498 0.299514 0.303052 0.311542 0.315302 0.324757 0.327564 0.333314 0.340825 0.353873 0.355533 0.365727 0.372326 0.379042 0.385115 0.385530 0.389049 0.394304 0.403124 0.408778 0.412031 0.414572 0.423208 0.434875 0.439351 0.449176 0.452418 0.456288 0.461197 0.477188 0.486862 0.490458 0.503847 0.506973 0.508235 0.511195 0.535213 0.543902 0.562133 0.564698 0.574720 0.580870 0.599808 0.615709 0.620055 0.626974 0.659444 0.672687 0.688610 0.706469 0.713087 0.723819 0.741970 0.755098 0.771783 0.780509 0.786936 0.793612 0.809596 0.812554 0.826441 0.837937 0.852487 0.864302 0.866854 0.884691 0.894725 0.909176 0.920752 0.944263 0.954985 0.968701 0.976641 0.997021 1.001685 1.015093 1.020871 1.037555 1.042718 1.050335 1.056214 1.069048 1.092834 1.097422 1.103954 1.126632 1.130482 1.148558 1.158160 1.184851 1.191005 1.215910 1.223696 1.243656 1.267811 1.278726 1.300036 1.357606 1.364082 1.413675 1.449709 1.464175 1.491535 1.533522 1.609665 1.665202 1.720384 1.787737 22.313880 22.388133 22.433686 22.510228 22.525327 22.567358 22.571915 22.594105 22.604988 22.627831 22.650222 22.675984 22.700144 22.707507 22.724094 22.743359 22.800442 31.463654 31.546825 41.541032 41.553032 41.558798 29.116510 29.117130 29.117708 22.043348 22.044864 15.958382 15.955848 15.958515 15.956655 15.958329 15.958359 15.956923 15.954504 15.956784 15.953810 15.957009 15.954247 15.954229 15.956552 15.956619 15.955587 15.952939 2.209640 2.538468 2.616212 2.262707 1.972328 1.495842 1.503021 1.547995 1.474608 1.644120 1.591143 1.507066 1.596853 1.704600 1.603196 1.531356 1.530252 1.525212 1.359915 1.643460 1.452753 1.532119 1.266412 1.296712 1.202344 1.270330 1.261184 1.344994 1.163867 1.356884 1.310855 1.234489 2.014613 1.338454 1.553970 1.644195 1.242179 1.323893 1.543935 1.473983 1.307552 1.487152 1.239539 1.375955 1.430123 1.301931 1.230891 1.511982 1.554360 1.559053 1.800711 1.538278 2.155789 2.313045 1.292491 2.242060 2.059126 1.688141 2.229255 1.372653 1.642484 2.317980 1.887019 1.535770 1.170517 1.400860 1.406332 1.345848 1.355605 1.364464 1.317953 1.210526 1.140893 1.449311 1.613973 1.158727 1.355744 1.504591 1.434809 1.409598 1.417095 1.502596 1.418201 1.383480 1.514508 1.204625 1.374200 1.458741 1.455653 1.514431 1.529336 1.429944 1.645270 1.572000 1.501547 1.780287 1.528156 1.122322 1.516641 1.571703 1.538571 1.570599 1.457064 2.115027 1.780432 1.626473 1.466478 1.858167 1.369856 1.517793 1.845998 1.646474 1.679775 1.463168 1.692492 1.720636 1.835159 2.311185 1.948122 1.967263 1.985398 1.910502 1.880703 2.513813 1.852557 2.157598 2.035707 2.461189 1.966428 2.098339 2.141879 2.050176 2.003543 1.935375 1.891455 2.341424 1.633741 2.093471 2.656516 2.320514 2.997431 2.090360 2.293850 2.266802 1.995282 1.982927 2.001785 1.949004 2.106917 1.692318 2.823593 2.391955 2.328128 2.993473 2.277761 2.042880 2.259039 2.151360 2.034786 2.399231 2.259669 2.440839 2.545808 2.470378 2.568995 2.688057 2.920303 2.468571 2.513434 2.630460 2.615508 2.848754 2.589256 2.794958 2.481590 2.960685 2.970382 2.924213 2.751725 2.881000 2.832609 2.990008 3.026214 2.951960 2.971826 2.841538 2.519953 2.914421 2.763520 2.878110 2.707026 2.826680 2.852679 2.847713 2.739620 2.963755 2.718587 2.762419 2.773238 2.864529 2.879873 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1.17446 0.81436 0.79164 0.12575 0.83466 0.84625 0.82282 0.18240 0.09104 0.14011 1.17437 0.81397 0.74890 0.56657 0.91932 0.87820 0.82037 0.07254 0.18755 0.22603 1.17430 0.81398 0.74331 0.58680 0.91980 0.88350 0.83935 0.12369 0.22626 0.24710 1.17430 0.81409 0.74280 0.54896 0.92464 0.87779 0.83894 0.07774 0.17334 0.22788 1.17447 0.81398 0.77521 0.32547 0.76438 0.91143 0.85355 -0.04831 0.00248 0.10213 1.17435 0.81432 0.74830 0.68622 0.85104 0.85950 0.92451 0.16239 0.14247 0.17301 0.51090 0.22276 0.51450 0.25586 0.51459 0.24479 0.51418 0.25689 0.51152 0.25526 0.51255 0.27461 0.51287 0.26077 0.51638 0.27333 0.51040 0.25582 0.51313 0.25735 0.50665 0.23545 0.50885 0.26015 0.51244 0.26725 0.48241 0.17112 0.51716 0.25181 0.51218 0.22982 0.51571 0.24292 0.51181 0.26750 0.51305 0.24165 0.51188 0.26840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 -0.213786 -0.248368 -0.267320 -0.239103 -0.404521 -0.129303 -0.189208 0.230604 -0.518223 -0.421976 -0.458001 0.323838 -0.569531 0.116553 0.328453 -0.722670 0.176505 -0.407818 -0.558096 -0.400468 0.325226 -0.536116 0.266342 0.229645 0.240617 0.228924 0.233218 0.212842 0.226356 0.210289 0.233775 0.229514 0.257905 0.231006 0.220312 0.346474 0.231032 0.258004 0.241365 0.220683 0.245299 0.219727 0.00000 -1.46787183e+00 -8.46252292e-01 3.57187998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7310 -2.1510 0.9079 4.4012 -131.8569 -134.1216 -129.1405 12.3121 6.4549 9.6347 -0.1505 -2.4153 2.5658 12.3121 6.4549 9.6347 -193.4145 -3.6288 1.0727 -46.2317 1.9673 -56.5844 8.8537 -9.5202 12.5043 2.1425 -8244.9175 -1301.2643 -783.5339 767.7789 -8.1618 -29.3582 45.4729 -42.6497 16.3378 -1827.7468 -1574.7059 -354.2233 78.0188 27.6018 -31.8547 0 -993.7543454 8.93E-9 1.49E-4 -0.1119032,-1.7957097,1.9076129,9.1537311,4.7990659,7.1631701 C01 [X(C17H20N2O3)] -1.4678718 -0.8462523 0.357188 @ 0.000347040 -0.000468414 0.000057397 -0.000020800 0.000615069 -0.000136782 -0.000102177 0.000024236 0.000020713 0.000067919 -0.000106018 0.000225066 -0.000129989 0.000005149 0.000192599 -0.000016175 0.000090869 -0.000025094 -0.000027046 0.000088170 0.000080824 0.000025550 0.000056217 -0.000158803 -0.000102131 -0.000080405 0.000028604 0.000082747 -0.000042525 -0.000026873 0.000066652 -0.000054534 0.000036695 0.000011318 0.000031644 -0.000078431 0.000028740 0.000082882 -0.000006452 -0.000273173 0.000751595 -0.000137524 -0.000096544 0.000038449 0.000046576 -0.000015290 -0.000016987 0.000218788 0.000015016 -0.000970427 -0.000121093 -0.000025890 0.000016836 0.000017308 0.000093425 -0.000167015 -0.000108447 0.000100492 -0.000012683 -0.000013957 0.000112624 0.000074415 0.000048068 -0.000110943 0.000072375 0.000051808 -0.000016016 0.000061283 -0.000023294 -0.000022267 -0.000036615 -0.000001115 0.000020464 -0.000012364 -0.000000247 0.000046378 0.000025328 -0.000026069 0.000029718 0.000038354 -0.000003445 -0.000037011 0.000024677 0.000003398 0.000004779 0.000009476 -0.000011160 0.000004158 -0.000034078 -0.000012514 0.000007393 -0.000052422 0.000002469 -0.000015984 -0.000030645 0.000011480 -0.000004188 -0.000017018 -0.000027267 0.000009861 -0.000026414 -0.000054944 -0.000067257 0.000033115 -0.000066810 -0.000002034 0.000000328 0.000037631 -0.000004577 0.000019246 0.000004142 0.000001922 0.000022564 0.000021329 0.000025096 0.000004627 -0.000011763 0.000005470 -0.000017847 -0.000008798 -0.000029670 -0.000028261 -0.000020181 0.000012401 -0.000012233 -0.000023832 280.19349999999986 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000290331 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2466.inp" -scrdir="/scratch/" chk=000290331-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000965 0.000149 0.018416 0.003163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.122541e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.4408194799 260 608 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715372 0.000000 11.002167 9.053958 0.000000 3.591861 2.386027 7.960652 0.000000 2.374520 2.392251 10.114783 2.255622 0.000000 4.975969 2.976606 6.538198 1.477576 3.663345 0.000000 5.317740 4.108906 5.779064 2.484934 4.455457 1.557829 0.000000 2.510867 3.620020 8.587871 1.491244 2.358051 2.615490 3.024603 0.000000 4.664687 4.979728 6.484102 2.856354 4.551590 2.571167 1.559757 2.552000 0.000000 3.171329 4.566445 8.003555 2.483522 3.459079 3.022835 2.568883 1.556529 1.545839 0.000000 5.820849 4.001095 6.197445 2.531592 4.699469 1.546565 2.567961 3.391826 3.271813 3.955227 0.000000 6.813467 5.235599 4.248784 3.843413 5.925368 2.557317 1.530834 4.449893 2.554357 3.926892 2.910013 0.000000 7.271203 4.927609 4.913293 3.853698 6.037699 2.517355 3.043792 4.800942 4.039106 5.079532 1.542281 2.573069 0.000000 1.254370 3.558027 10.009977 2.367190 1.394449 3.789607 4.293046 1.552947 3.909015 2.569248 4.704056 5.796976 6.133425 0.000000 7.612445 5.582983 3.699704 4.350934 6.561575 2.909588 2.594792 5.129415 3.600851 4.936946 2.553577 1.426683 1.526111 6.530511 0.000000 3.064090 4.668706 8.909206 2.548403 3.427309 3.388404 3.931238 1.550037 3.233130 2.576888 3.477712 5.096879 4.954722 2.508303 5.489619 0.000000 3.572348 1.256476 8.958749 1.389523 1.435147 2.505790 3.552224 2.397281 4.083452 3.457373 3.596892 4.889663 4.797511 2.361668 5.382808 3.511497 0.000000 7.640079 6.337635 3.754190 5.015394 6.931559 3.860483 2.538650 5.449356 3.184576 4.584230 4.316118 1.415221 3.854239 6.728510 2.441283 6.173917 6.000133 0.000000 8.984826 6.892456 2.383358 5.762537 7.967722 4.316353 3.876290 6.503108 4.761739 6.198982 3.838188 2.452383 2.534932 7.925493 1.411706 6.784643 6.771361 2.796240 0.000000 9.016869 7.525658 2.499450 6.292041 8.283670 5.022815 3.857751 6.770667 4.472743 5.934630 5.199174 2.475962 4.375074 8.098955 2.850086 7.362977 7.281662 1.410654 2.449356 0.000000 9.617049 7.763577 1.404944 6.600767 8.736539 5.199590 4.377149 7.218364 5.124897 6.628390 4.996519 2.847550 3.847075 8.622815 2.461369 7.621183 7.610294 2.431694 1.413465 1.417048 0.000000 11.837072 10.090564 1.464165 8.982583 11.062940 7.609958 6.644652 9.516991 7.231706 8.742500 7.439434 5.153975 6.247183 10.906037 4.911081 9.922510 9.970429 4.296731 3.722006 2.887762 2.451529 0.000000 5.585588 2.469220 6.609216 2.064625 3.869030 1.107808 2.184766 3.454148 3.500364 3.900853 2.154263 2.904691 2.677883 4.347895 3.121752 4.347978 2.501036 4.129158 4.429165 5.202792 5.320041 7.689103 0.000000 5.315731 3.921595 6.229627 2.776676 4.326939 2.163637 1.110967 3.358400 2.157676 2.761916 3.486162 2.157701 3.901457 4.318059 3.365035 4.567912 3.489564 2.735516 4.535100 4.104568 4.839183 6.949939 2.387754 0.000000 5.326896 5.857960 6.291883 3.879275 5.406684 3.520641 2.185602 3.508300 1.105588 2.178207 4.228565 2.764065 4.750199 4.716528 3.985492 4.194763 5.010670 2.864373 4.928538 4.093271 4.982261 6.832744 4.326837 2.482323 0.000000 5.045217 5.521625 6.333736 3.241392 5.080060 2.867776 2.197797 2.844423 1.107168 2.199479 3.013153 2.794623 3.782170 4.340155 3.480852 2.959691 4.598321 3.538053 4.563716 4.626942 5.051404 7.172268 3.913373 3.083217 1.766751 0.000000 3.110037 5.538864 8.620200 3.432105 4.099842 4.036515 3.536615 2.182819 2.202844 1.104538 4.768371 4.748901 5.913036 2.931752 5.740256 2.702119 4.364110 5.272262 6.927677 6.557249 7.287616 9.290905 4.970825 3.774017 2.531460 2.542449 0.000000 3.219354 4.422630 8.326604 2.810328 3.334414 3.394839 2.817522 2.186501 2.178675 1.107848 4.616721 4.215917 5.639674 2.665010 5.383147 3.505415 3.426196 4.696916 6.627552 6.093753 6.936606 8.967198 4.033152 2.550749 2.498830 3.104844 1.781684 0.000000 5.876165 3.771781 7.073456 2.719386 4.584227 2.177511 3.517741 3.668245 4.184080 4.585571 1.105011 3.969153 2.186316 4.755627 3.500486 3.582809 3.493117 5.383170 4.692105 6.240457 5.942633 8.375192 2.511740 4.314401 5.207234 3.919462 5.371252 5.234660 0.000000 5.654464 4.779216 6.326249 2.874802 4.989053 2.198455 2.803836 3.236290 2.962611 3.683276 1.105708 3.146686 2.179639 4.682999 2.894716 2.942720 4.131680 4.442777 4.077446 5.309424 5.148541 7.523204 3.085930 3.854407 3.902863 2.364914 4.288796 4.547589 1.783280 0.000000 7.689867 4.632591 5.222756 4.130320 6.149274 2.828118 3.558821 5.316129 4.794693 5.712502 2.171726 3.142191 1.110117 6.485963 2.157707 5.626177 4.790766 4.354747 2.960138 4.821818 4.245277 6.562570 2.533789 4.190014 5.511145 4.710836 6.642096 6.129026 2.447101 3.081639 0.000000 7.968215 5.835063 4.927225 4.697996 6.861964 3.484888 4.001649 5.512158 4.774020 5.842171 2.187083 3.410987 1.106051 6.881032 2.168080 5.382167 5.677106 4.570790 2.694291 4.864396 4.083808 6.337139 3.724701 4.934902 5.459760 4.292642 6.564524 6.519313 2.570646 2.472603 1.771557 0.000000 2.718390 5.480210 9.749247 3.461218 3.834591 4.408159 4.769005 2.171974 3.812430 2.899370 4.562868 5.962067 6.012931 2.650539 6.455319 1.104010 4.266282 6.915720 7.716723 8.118384 8.467041 10.691120 5.365868 5.317030 4.611190 3.553204 2.607781 3.768791 4.672917 3.947898 6.717860 6.405822 0.000000 3.434943 4.458642 9.348148 2.720831 3.406788 3.608561 4.515963 2.198340 4.114889 3.529095 3.475957 5.628775 4.994293 2.815811 5.808933 1.103628 3.432601 6.836246 7.108139 7.983012 8.093360 10.463032 4.419570 5.163608 5.146406 3.814886 3.769589 4.355800 3.233081 3.093285 5.541812 5.336762 1.792586 0.000000 4.066071 5.241845 8.115568 2.965674 4.348852 3.325742 3.678982 2.209797 2.892363 2.763508 3.081990 4.584509 4.410249 3.486313 4.861507 1.102371 4.170178 5.638209 6.057201 6.712330 6.884884 9.136193 4.385184 4.515254 3.809774 2.272386 2.857908 3.832398 3.381158 2.263981 5.240256 4.707606 1.791326 1.789945 0.000000 2.744858 2.704310 11.010758 3.224928 1.020302 4.577457 5.382830 3.351482 5.526263 4.381232 5.617553 6.840479 6.918586 2.148924 7.474486 4.334904 2.155202 7.813899 8.872088 9.167091 9.636698 11.947575 4.632797 5.143681 6.333103 6.091080 4.954205 4.122067 5.409964 5.963605 6.931007 7.749180 4.627073 4.213485 5.307851 0.000000 7.346123 6.447312 4.652854 5.129697 6.805371 4.212385 2.715858 5.394402 3.090558 4.303753 4.947504 2.171331 4.739365 6.537433 3.435609 6.276021 6.036777 1.097780 3.893977 2.163048 3.422447 4.950867 4.508175 2.574873 2.493089 3.688165 4.922648 4.219491 6.002942 5.030037 5.219764 5.527436 6.900996 7.044528 5.851920 7.645141 0.000000 9.702489 7.412313 2.553446 6.394779 8.611266 4.955259 4.773539 7.195812 5.657302 7.052549 4.203990 3.451869 2.742763 8.619798 2.183669 7.329491 7.367461 3.891647 1.095650 3.430255 2.159034 4.014204 5.007689 5.484696 5.913335 5.339701 7.772355 7.547702 4.879067 4.458812 3.027459 2.513446 8.292069 7.525937 6.569434 9.502011 4.989325 0.000000 9.709685 8.395396 2.797094 7.186942 9.080670 5.987661 4.711841 7.580024 5.185821 6.595662 6.258082 3.457883 5.468685 8.856926 3.943775 8.223192 8.144396 2.173306 3.450714 1.093905 2.196638 2.592068 6.155873 4.807597 4.612378 5.404323 7.139307 6.658728 7.310445 6.330155 5.889566 5.941752 8.908083 8.911170 7.582512 9.941254 2.481266 4.343730 0.000000 11.868827 9.941891 2.133812 9.017675 10.997490 7.663763 6.649145 9.617570 7.351185 8.802859 7.692258 5.215788 6.529649 10.923483 5.147730 10.186685 9.899617 4.232113 4.093686 2.879020 2.779344 1.107609 7.630208 6.779501 6.911280 7.456162 9.411536 8.892145 8.631964 7.888323 6.723752 6.779526 10.966511 10.742071 9.488785 11.832209 4.752173 4.511908 2.386566 0.000000 12.848576 10.994418 2.047804 9.926940 12.042323 8.525204 7.645306 10.491315 8.244626 9.768403 8.237107 6.132827 6.958262 11.902650 5.731707 10.826839 10.914097 5.362328 4.430986 3.960600 3.328601 1.099872 8.577619 7.988851 7.878019 8.118316 10.309015 10.028908 9.119638 8.319194 7.227769 6.919464 11.609407 11.322969 10.004110 12.929036 6.047176 4.481805 3.685758 1.804512 0.000000 11.628560 10.331692 2.133546 9.014596 11.073337 7.720140 6.618330 9.379060 6.972381 8.479154 7.579132 5.198069 6.537799 10.782818 5.138485 9.736666 10.081935 4.215873 4.088002 2.868300 2.772146 1.107674 7.939295 6.948979 6.452040 6.874811 8.911977 8.730667 8.575878 7.518806 7.008274 6.630976 10.417300 10.365832 8.915536 11.985656 4.737921 4.512542 2.383608 1.809597 1.804813 0.000000 C17H20N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:16,22,13,20,18,11,9,10,19,15,21,12,7,6,14,17,8,5,4,1,2,3/CRV:4.3,5.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42O1O1ONNCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s6;s7;s11;s1s5s8;s12s13;s8;s2s4s5;s12;s15;s18;s3s19s20;s3;s6;s7;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s5;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7649688 0.1352485 0.1283588 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= 75988 LenC2= 12902 LenP2D= 41500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.46D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 249 249 249 249 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.298437587124 -993.074287495714 0.224150091410 -993.587131607488 -0.512844111774 -993.692218541579 -0.105086934090 -993.731508747890 -0.039290206311 -993.753022654709 -0.021513906820 -993.754207844027 -0.001185189318 -993.754278621931 -0.000070777904 -993.754305939635 -0.000027317704 -993.754338138066 -0.000032198431 -993.754342545486 -0.000004407420 -993.754339369322 0.000003176165 -993.754344527075 -0.000005157754 -993.754344731906 -0.000000204831 -993.754344739143 -0.000000007237 -993.754344739278 -0.000000000134 -993.754344739313 -0.000000000035 -993.754344739326 -0.000000000013 -993.754344739 18 9.889383949997e+02 -5.954985221160e+03 2.152851661941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.78D+02 1.07D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.21D+02 2.18D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.35D-01 5.63D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.30D-04 1.52D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.12D-08 1.33D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.14D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.89D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.685 -0.645 179.121 -2.202 4.736 147.898 421.198 -16.953 359.168 -11.813 6.646 278.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6532.300S 2018-04-12T13:08:52.000+02:00 -18.79358 -18.76024 -18.74712 -14.05246 -14.03935 -10.03742 -10.02227 -9.97420 -9.96493 -9.95323 -9.94877 -9.91981 -9.91792 -9.91585 -9.91122 -9.91015 -9.90896 -9.90825 -9.90617 -9.90384 -9.90365 -9.90025 -0.98806 -0.96901 -0.96212 -0.90120 -0.84711 -0.79084 -0.74793 -0.74596 -0.71511 -0.68694 -0.67623 -0.65393 -0.63461 -0.61641 -0.60071 -0.57496 -0.56865 -0.55435 -0.54434 -0.52489 -0.48887 -0.47805 -0.47443 -0.45252 -0.44516 -0.43560 -0.42661 -0.41881 -0.41463 -0.40903 -0.39587 -0.39469 -0.38354 -0.38066 -0.37742 -0.37140 -0.36981 -0.36801 -0.35715 -0.35364 -0.34682 -0.34201 -0.33402 -0.33003 -0.32511 -0.31829 -0.30877 -0.29643 -0.29362 -0.28850 -0.27784 -0.26726 -0.25024 -0.24060 -0.22260 -0.21694 -0.21225 -0.19136 -0.05804 -0.04202 -0.02705 0.00435 0.04165 0.05278 0.06143 0.08003 0.08431 0.08666 0.08823 0.09058 0.09514 0.10151 0.10878 0.10983 0.12125 0.12742 0.12854 0.13248 0.13926 0.14601 0.15003 0.15359 0.15843 0.15923 0.16353 0.16574 0.17303 0.17546 0.18103 0.18465 0.19185 0.19531 0.19702 0.20236 0.20895 0.22005 0.22733 0.22877 0.23017 0.24408 0.24694 0.25389 0.25657 0.26412 0.27394 0.27798 0.28352 0.28633 0.29550 0.29951 0.30305 0.31154 0.31530 0.32476 0.32756 0.33332 0.34083 0.35387 0.35553 0.36573 0.37232 0.37904 0.38511 0.38553 0.38905 0.39430 0.40313 0.40878 0.41203 0.41457 0.42321 0.43487 0.43935 0.44918 0.45242 0.45629 0.46120 0.47719 0.48686 0.49046 0.50385 0.50697 0.50824 0.51119 0.53521 0.54390 0.56213 0.56470 0.57472 0.58086 0.59981 0.61571 0.62006 0.62697 0.65944 0.67268 0.68861 0.70647 0.71308 0.72382 0.74197 0.75509 0.77178 0.78051 0.78693 0.79361 0.80959 0.81256 0.82644 0.83793 0.85249 0.86430 0.86685 0.88469 0.89473 0.90918 0.92075 0.94426 0.95498 0.96870 0.97664 0.99702 1.00169 1.01509 1.02087 1.03756 1.04272 1.05034 1.05621 1.06905 1.09283 1.09742 1.10395 1.12663 1.13048 1.14856 1.15816 1.18485 1.19101 1.21591 1.22369 1.24365 1.26781 1.27873 1.30004 1.35761 1.36408 1.41368 1.44971 1.46417 1.49154 1.53353 1.60967 1.66520 1.72039 1.78773 22.31388 22.38813 22.43369 22.51023 22.52533 22.56736 22.57191 22.59411 22.60499 22.62783 22.65022 22.67598 22.70014 22.70751 22.72409 22.74336 22.80044 31.46365 31.54682 41.54103 41.55303 41.55880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 -0.213784 -0.248366 -0.267313 -0.239143 -0.404512 -0.129239 -0.189184 0.230662 -0.518221 -0.421990 -0.458039 0.323867 -0.569513 0.116530 0.328408 -0.722677 0.176501 -0.407828 -0.558097 -0.400443 0.325205 -0.536120 0.266328 0.229637 0.240615 0.228920 0.233217 0.212842 0.226360 0.210291 0.233770 0.229514 0.257900 0.231005 0.220308 0.346474 0.231035 0.258004 0.241359 0.220685 0.245299 0.219730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.213784 -0.248366 -0.267313 -0.239143 -0.058037 0.137089 0.040453 0.230662 -0.048686 0.024069 -0.021387 0.323867 -0.106229 0.116530 0.328408 -0.013463 0.176501 -0.176793 -0.300093 -0.159084 0.325205 0.149594 0.00000 -1.46359345e+00 -8.45533959e-01 3.75902121e-01 2.77684868e+02 -6.44556603e-01 1.79120995e+02 -2.20204936e+00 4.73638903e+00 1.47898062e+02 -10.9264 -6.5914 -0.0007 -0.0002 0.0005 6.8460 34.8791 51.9310 68.1731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8590 51.8550 68.1492 86.3850 104.7246 138.8491 162.0758 173.4482 187.7222 198.1543 216.6115 220.8753 224.8163 251.0574 260.9392 277.4232 292.9735 327.2750 343.2974 377.5956 389.6801 403.3584 441.1837 453.0908 467.9053 521.1166 542.8743 566.0972 582.6494 594.9872 606.6116 618.3422 639.2760 654.3250 695.3732 703.0874 712.1935 721.9274 738.9881 781.9613 808.0568 812.9044 836.1357 868.4595 876.0987 897.2495 908.2184 926.6146 936.8789 967.1933 974.9709 1001.6608 1014.0945 1033.2635 1042.4094 1047.6893 1095.1502 1105.2374 1113.2628 1124.0986 1133.9816 1140.5720 1144.8615 1167.1672 1177.4826 1187.6032 1193.6011 1210.7216 1221.9744 1242.8201 1245.7871 1265.6044 1274.3076 1295.5011 1306.9575 1310.0566 1316.2590 1320.7997 1327.4760 1337.7256 1343.6315 1356.7321 1381.8507 1383.6675 1393.9894 1426.5709 1438.2151 1456.0715 1460.1293 1465.3981 1467.0251 1468.9412 1473.7225 1475.6148 1482.8340 1496.4703 1580.0965 1625.6966 1674.4309 1700.0793 2956.7351 2958.2218 2963.7473 2990.2351 2992.2081 2996.2921 3001.0927 3011.1711 3033.3526 3045.1328 3047.7164 3065.0939 3066.4722 3097.8530 3104.6290 3111.1099 3124.3442 3142.3310 3162.3668 3586.4648 4.7352 5.6286 4.8667 3.6130 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