Gaussian 09 GINC-KIMIK2019 CBGUSER 000048425 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.20299999999975 0 1 AuxInfo=1/0/N:14,15,25,24,9,10,22,20,23,17,13,18,21,19,12,11,16,8,7,6,2,1,3,5,4/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:49O1O1O1OONNCCCC3C3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s6;s9;s10;s3s6s7;s13;s17;s4s18;s18;s5s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s13;s13;s7;s14;s14;s14;s15;s15;s15;s17;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4970.inp" -scrdir="/scratch/" chk=000048425.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 000048425 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 21 22 22 23 24 24 24 25 25 25 11 12 16 19 24 21 25 11 13 16 12 16 32 9 10 11 12 14 26 27 15 28 29 17 30 31 33 34 35 36 37 38 18 39 40 19 20 21 22 41 23 23 42 43 44 45 46 47 48 49 1.2323 1.2301 1.234 1.3638 1.4255 1.3623 1.4262 1.4043 1.4581 1.4083 1.3851 1.3932 1.0163 1.5369 1.5396 1.5276 1.5198 1.513 1.0973 1.0953 1.512 1.0976 1.0976 1.5267 1.097 1.0971 1.096 1.0929 1.0939 1.0968 1.0927 1.0929 1.5089 1.0986 1.0976 1.3868 1.3872 1.3948 1.3947 1.0863 1.3948 1.395 1.0861 1.0867 1.0934 1.0957 1.0941 1.0946 1.0945 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 11 11 13 12 12 16 9 9 9 10 10 11 8 8 8 14 14 26 8 8 8 15 15 28 1 1 6 2 2 7 6 6 6 17 17 30 9 9 9 33 33 34 10 10 10 36 36 37 3 3 6 13 13 13 18 18 39 17 17 19 4 4 18 18 18 22 5 5 19 20 20 23 21 21 22 4 4 4 44 44 45 5 5 5 47 47 48 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 13 16 16 16 32 32 10 11 12 11 12 12 14 26 27 26 27 27 15 28 29 28 29 29 6 8 8 7 8 8 17 30 31 30 31 31 33 34 35 34 35 35 36 37 38 37 38 38 6 7 7 18 39 40 39 40 40 19 20 20 18 21 21 22 41 41 19 23 23 23 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.9808 117.0307 117.6301 124.8108 117.1583 127.6087 116.2592 116.0247 109.0266 109.8307 109.422 107.3284 107.4227 113.678 111.0432 110.917 112.2483 108.8794 106.8075 106.7401 110.9575 110.8939 110.5286 108.7598 109.4464 106.1199 123.8781 121.6514 114.3995 122.4963 123.2136 114.1849 112.5654 108.812 108.8671 109.9281 109.9745 106.5002 109.3026 113.1732 112.7144 106.4292 106.845 108.0024 108.5843 113.2586 113.5003 105.7519 105.9132 109.2776 124.0599 120.7533 115.13 112.9588 109.8221 110.2902 109.0191 110.0881 104.2995 120.2103 118.6535 121.1362 120.7587 119.8073 119.434 119.4338 121.1779 119.3881 120.6049 119.3891 120.006 119.994 120.0144 119.9915 119.9961 120.4091 119.5948 110.0718 112.2833 107.8661 110.4089 107.9971 108.0657 110.4759 110.6582 108.2476 110.0889 108.6679 108.6383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 19 25 25 21 21 21 13 13 16 16 11 11 11 16 16 16 11 11 13 13 16 16 32 32 12 12 32 32 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 39 39 40 40 17 17 20 20 17 17 19 19 4 4 18 18 18 18 41 41 5 5 19 19 20 20 42 42 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 21 21 25 25 25 11 11 11 11 13 13 13 13 13 13 16 16 16 16 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 21 44 45 46 19 23 47 48 49 1 8 1 8 17 30 31 17 30 31 3 7 3 7 2 8 2 8 3 6 3 6 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 6 1 6 1 6 2 7 2 7 2 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 19 20 19 20 19 20 4 21 4 21 22 41 22 41 5 23 5 23 23 42 23 42 22 43 22 43 21 43 21 43 119.9987 -59.9393 97.2402 -26.193 -145.1534 -89.9916 89.9552 -62.0328 60.1502 179.094 10.1071 -166.8673 -162.3986 20.627 -89.306 148.5879 32.898 83.7814 -38.3247 -154.0146 177.4267 0.1573 4.8889 -172.3805 170.9107 -12.7086 -5.144 171.2367 178.058 -4.5742 -5.8794 171.4884 -175.8852 -54.6734 64.6346 66.774 -172.0143 -52.7062 -58.6642 62.5475 -178.1445 -60.1746 178.839 61.4334 58.7399 -62.2465 -179.6521 -178.6559 60.3577 -57.0479 23.8196 -159.1311 -94.5758 82.4734 146.7841 -36.1667 -28.1175 155.5312 90.1083 -86.243 -151.3057 32.343 -176.1608 65.4213 -57.5097 61.4382 -56.9797 -179.9107 -53.4779 -171.8957 65.1733 -178.1002 64.7539 -60.6081 -55.8635 -173.0094 61.6286 59.6601 -57.4858 177.1522 -178.8665 -56.9348 57.4702 -57.3935 64.5383 178.9432 59.557 -178.5112 -64.1063 -90.0099 89.9967 147.6081 -32.3854 33.7648 -146.2287 0.0543 179.9924 -179.9524 -0.0143 -179.9972 -0.1605 0.0094 179.8461 -0.0995 179.9541 179.9618 0.0153 -0.0056 179.9478 -179.8452 0.1081 -179.9588 0.0988 -0.0117 -179.954 0.0068 179.9496 -179.9466 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16500 LenP2D= 50877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00268 0.00325 0.00388 0.00397 0.00497 0.00544 0.00698 0.00798 0.01103 0.01282 0.01404 0.01502 0.01644 0.01698 0.01835 0.01915 0.02151 0.02157 0.02185 0.02197 0.02217 0.02292 0.02412 0.02806 0.03297 0.03512 0.03554 0.03935 0.03991 0.04449 0.04834 0.04888 0.04950 0.05201 0.05251 0.05506 0.05545 0.05565 0.05789 0.05835 0.05966 0.08387 0.08603 0.08795 0.08925 0.09503 0.10207 0.10283 0.10771 0.11169 0.12383 0.12528 0.12540 0.12917 0.14504 0.14820 0.15539 0.15886 0.15965 0.15983 0.15996 0.16001 0.16002 0.16008 0.16023 0.16047 0.16062 0.16095 0.16144 0.16330 0.16562 0.17400 0.19951 0.21764 0.22083 0.22283 0.22845 0.23096 0.23281 0.23868 0.23942 0.24461 0.24765 0.24942 0.25029 0.25174 0.25262 0.25595 0.26383 0.28355 0.28910 0.29585 0.30122 0.30447 0.31324 0.31567 0.32634 0.33326 0.33851 0.33903 0.33949 0.33967 0.34006 0.34011 0.34064 0.34160 0.34219 0.34228 0.34285 0.34312 0.34368 0.34407 0.34429 0.34552 0.34589 0.34710 0.34763 0.35173 0.35218 0.35290 0.35624 0.37124 0.38361 0.41829 0.42168 0.42683 0.43256 0.43525 0.44943 0.45224 0.46121 0.46364 0.47549 0.47893 0.48204 0.49094 0.50834 0.87638 0.89561 0.90723 RFO step: Lambda=-6.89321120D-08. 1 2 3 0.00165151 0.00000110 0.00000000 0.00000055 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 2.38394 2.37737 2.37787 2.67779 2.80573 2.67126 2.80037 2.68113 2.81625 2.66878 2.65384 2.66106 1.93802 2.93849 3.01205 2.90555 2.90047 2.91623 2.08851 2.08423 2.91213 2.09465 2.09126 2.93577 2.08248 2.08098 2.08723 2.08779 2.08877 2.08879 2.08476 2.08478 2.87229 2.08873 2.08375 2.68442 2.68140 2.69335 2.66749 2.07258 2.66612 2.66957 2.06973 2.06852 2.08821 2.08864 2.08057 2.09176 2.08633 2.08006 2.00187 2.01243 2.06816 2.16918 2.04200 2.22913 2.04520 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0.00123 0.00116 -0.00090 -0.00069 -0.00090 -0.00095 -0.00074 -0.00095 -0.00091 -0.00069 -0.00091 -0.00175 -0.00166 -0.00189 -0.00180 -0.00161 -0.00152 0.00039 0.00011 0.00030 0.00002 0.00000 0.00009 0.00010 0.00018 -0.00026 -0.00045 0.00002 -0.00017 -0.00007 0.00000 -0.00015 -0.00008 0.00003 -0.00010 0.00020 0.00006 -0.00008 0.00006 -0.00015 -0.00001 2.38390 2.37734 2.37791 2.67811 2.80566 2.67109 2.80028 2.68113 2.81625 2.66876 2.65386 2.66104 1.93802 2.93846 3.01201 2.90555 2.90050 2.91626 2.08850 2.08424 2.91214 2.09467 2.09125 2.93576 2.08249 2.08098 2.08725 2.08779 2.08880 2.08881 2.08476 2.08478 2.87232 2.08876 2.08375 2.68435 2.68144 2.69336 2.66751 2.07257 2.66616 2.66957 2.06973 2.06852 2.08823 2.08867 2.08061 2.09176 2.08632 2.08007 2.00153 2.01278 2.06806 2.16924 2.04206 2.22909 2.04522 2.00857 1.93545 1.92662 1.91867 1.87123 1.81802 1.99065 1.99052 1.87503 1.88165 1.91553 1.90799 1.89040 2.01621 1.89492 1.84821 1.91298 1.91809 1.86705 2.09396 2.12531 2.06099 2.09997 2.15357 2.02743 1.96129 1.87609 1.86530 1.92589 1.92109 1.91248 1.92068 1.94790 1.94442 1.87408 1.87359 1.90031 1.90522 1.95091 1.95776 1.87650 1.88798 1.88271 2.14641 2.11764 2.01887 1.92244 1.89476 1.90729 1.92890 1.90950 1.90066 2.09962 2.11143 2.07102 2.08308 2.09749 2.10151 2.11080 2.07789 2.09449 2.12499 2.06170 2.09499 2.09687 2.09622 2.09004 2.09078 2.06646 2.12591 1.92799 1.91972 1.84062 1.94005 1.92500 1.90789 1.91924 1.93564 1.83800 1.91995 1.91726 1.93231 1.87229 -1.31971 0.90717 -1.24087 2.98700 -1.12392 2.07642 -1.12477 1.00271 3.09376 0.06066 -3.00040 -2.98414 0.23799 -1.60336 2.55757 0.50572 1.44850 -0.67376 -2.72561 3.11594 -0.00119 0.06982 -3.04731 3.07040 -0.14026 -0.04378 3.02875 3.11543 -0.05019 -0.05309 3.06448 -3.07186 -0.94483 1.08912 1.14011 -3.01605 -0.98210 -1.07087 1.05616 3.09011 -0.98319 -3.13952 1.14395 1.12120 -1.03513 -3.03485 -3.04631 1.08054 -0.91917 0.65035 -2.57331 -1.45963 1.59989 2.82058 -0.40308 -0.68652 2.52649 1.38809 -1.68209 -2.86099 0.35201 -3.13918 1.06516 -1.06317 1.03945 -1.03940 3.11545 -1.03160 -3.11044 1.04441 -3.06441 1.14512 -0.97215 -0.91760 -2.99126 1.17466 1.12951 -0.94415 -3.06142 3.01050 -1.15851 0.91231 -1.17910 0.93508 3.00590 0.93382 3.04799 -1.16437 -1.81714 1.27316 2.37241 -0.82049 0.27973 -2.91317 -0.09407 3.09806 3.09765 0.00659 -3.07545 0.06642 0.01567 -3.12564 0.08455 -3.11689 -3.10799 -0.02625 -0.01840 3.13464 3.12291 -0.00723 3.10748 -0.04339 0.02359 -3.12728 -0.00151 -3.13350 3.12868 -0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.006986 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.903836e-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 R49 R50 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 21 22 22 23 24 24 24 25 25 25 11 12 16 19 24 21 25 11 13 16 12 16 32 9 10 11 12 14 26 27 15 28 29 17 30 31 33 34 35 36 37 38 18 39 40 19 20 21 22 41 23 23 42 43 44 45 46 47 48 49 1.2615 1.258 1.2583 1.417 1.4847 1.4136 1.4819 1.4188 1.4903 1.4123 1.4044 1.4082 1.0256 1.555 1.5939 1.5376 1.5349 1.5432 1.1052 1.1029 1.541 1.1084 1.1066 1.5535 1.102 1.1012 1.1045 1.1048 1.1053 1.1053 1.1032 1.1032 1.52 1.1053 1.1027 1.4205 1.4189 1.4253 1.4116 1.0968 1.4108 1.4127 1.0953 1.0946 1.105 1.1053 1.101 1.1069 1.104 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 19 21 11 11 13 12 12 16 9 9 9 10 10 11 8 8 8 14 14 26 8 8 8 15 15 28 1 1 6 2 2 7 6 6 6 17 17 30 9 9 9 33 33 34 10 10 10 36 36 37 3 3 6 13 13 13 18 18 39 17 17 19 4 4 18 18 18 22 5 5 19 20 20 23 21 21 22 4 4 4 44 44 45 5 5 5 47 47 48 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 13 16 16 16 32 32 10 11 12 11 12 12 14 26 27 26 27 27 15 28 29 28 29 29 6 8 8 7 8 8 17 30 31 30 31 31 33 34 35 34 35 35 36 37 38 37 38 38 6 7 7 18 39 40 39 40 40 19 20 20 18 21 21 22 41 41 19 23 23 23 42 42 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.6988 115.3039 118.4968 124.2848 116.9982 127.7196 117.1816 115.0827 110.8945 110.3881 109.9271 107.2159 104.1647 114.0562 114.0469 107.4283 107.8126 109.7556 109.3181 108.3129 115.5249 108.5727 105.8893 109.6051 109.8978 106.9735 119.977 121.7654 118.0902 120.3178 123.3899 116.1667 112.3747 107.4954 106.8733 110.3417 110.0696 109.5771 110.0467 111.6058 111.4029 107.3752 107.3542 108.8816 109.1592 111.7797 112.1743 107.5185 108.1739 107.8661 122.9785 121.3341 115.6727 110.1405 108.5625 109.2733 110.511 109.4128 108.9126 120.2959 120.9779 118.6623 119.357 120.1801 120.3986 120.9439 119.0497 120.0063 121.7381 118.1333 120.0435 120.1396 120.1031 119.7541 119.7896 118.3996 121.8087 110.4628 109.991 105.4567 111.1547 110.2987 109.3193 109.966 110.8986 105.307 110.0051 109.854 110.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 24 24 19 19 19 25 25 21 21 21 13 13 16 16 11 11 11 16 16 16 11 11 13 13 16 16 32 32 12 12 32 32 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 13 13 39 39 40 40 17 17 20 20 17 17 19 19 4 4 18 18 18 18 41 41 5 5 19 19 20 20 42 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 21 21 25 25 25 11 11 11 11 13 13 13 13 13 13 16 16 16 16 12 12 12 12 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 21 44 45 46 19 23 47 48 49 1 8 1 8 17 30 31 17 30 31 3 7 3 7 2 8 2 8 3 6 3 6 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 1 6 1 6 1 6 2 7 2 7 2 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 19 20 19 20 19 20 4 21 4 21 22 41 22 41 5 23 5 23 23 42 23 42 22 43 22 43 21 43 21 107.2705 -75.6343 51.9581 -71.11 171.1249 -64.4433 118.9121 -64.3783 57.5145 177.323 3.4699 -171.9115 -170.9663 13.6523 -91.8952 146.5098 28.9457 82.9466 -38.6483 -156.2124 178.5367 -0.084 4.0241 -174.5966 175.9388 -8.0002 -2.5197 173.5413 178.4667 -2.888 -3.0473 175.5981 -175.9963 -54.1247 62.412 65.3273 -172.8011 -56.2644 -61.3501 60.5215 177.0582 -56.3603 -179.9128 65.5144 64.2156 -59.337 -173.9098 -174.5636 61.8838 -52.689 37.2794 -147.4264 -83.6172 91.677 161.619 -23.0868 -39.3498 144.7229 79.5156 -96.4117 -163.936 20.1367 -179.919 60.9752 -60.9684 59.5009 -59.6049 178.4515 -59.1632 -178.269 59.7874 -175.6493 65.5358 -55.7704 -52.641 -171.4559 67.2379 64.6487 -54.1662 -175.4724 172.5405 -66.3384 52.3232 -67.5028 53.6183 172.2799 53.5557 174.6768 -66.6616 -104.0138 73.0416 136.0374 -46.9072 16.1194 -166.8253 -5.4122 177.4991 177.465 0.3762 -176.2103 3.8009 0.8921 -179.0967 4.8594 -178.5589 -178.0759 -1.4941 -1.0501 179.6015 178.9386 -0.4098 178.0438 -2.48 1.3403 -179.1835 -0.0818 -179.5396 179.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.20299999999975 AuxInfo=1/0/N:14,15,25,24,9,10,22,20,23,17,13,18,21,19,12,11,16,8,7,6,2,1,3,5,4/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:49O1O1O1OONNCCCC3C3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s6;s9;s10;s3s6s7;s13;s17;s4s18;s18;s5s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s13;s13;s7;s14;s14;s14;s15;s15;s15;s17;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630987 0.000000 4.646279 4.576710 0.000000 3.897449 8.077675 6.091294 0.000000 6.587481 10.712856 8.015808 2.766260 0.000000 2.328035 4.061199 2.335055 4.553927 6.932998 0.000000 4.007367 2.293920 2.285162 6.767567 9.169479 2.364478 0.000000 2.414031 2.423002 4.110567 6.137584 8.780554 2.465309 2.439896 0.000000 2.771617 2.800680 5.524292 6.583521 9.320885 3.754011 3.712421 1.536860 0.000000 3.230811 3.204630 4.584348 6.855577 9.341868 3.144664 3.163038 1.539643 2.505044 0.000000 1.232283 3.663544 3.625663 4.639145 7.259149 1.404279 2.803698 1.527565 2.507636 2.470825 0.000000 3.637925 1.230054 3.590008 6.997813 9.588149 2.843666 1.385068 1.519823 2.495033 2.466098 2.551085 0.000000 2.787795 5.508571 2.780323 3.503109 5.615894 1.458120 3.690931 3.802201 4.951722 4.322327 2.448942 4.297806 0.000000 3.149660 3.058335 5.761288 6.463857 9.226161 4.136516 4.010195 2.514130 1.512967 3.857400 3.034766 2.937357 5.240708 0.000000 3.106008 4.557686 5.609311 6.551574 8.942464 3.792806 4.508064 2.514348 2.954317 1.512001 2.900279 3.823502 4.619075 4.374446 0.000000 3.608391 3.597702 1.233980 5.735473 7.970344 1.408278 1.393217 2.884920 4.292153 3.502526 2.492623 2.492935 2.446211 4.598460 4.559028 0.000000 3.364008 6.123424 3.370787 2.846537 4.906135 2.483046 4.381483 4.675418 5.588795 5.529302 3.279834 5.011978 1.526725 5.466847 5.854298 3.223947 0.000000 4.488546 7.621332 4.456598 2.391092 3.652092 3.826121 5.806079 6.072385 6.958866 6.785748 4.611299 6.490753 2.530809 6.853655 6.922374 4.553652 1.508934 0.000000 4.660964 8.428186 5.693616 1.363752 2.395001 4.647381 6.811208 6.642395 7.328467 7.319890 5.119647 7.301036 3.356425 7.221498 7.186768 5.619092 2.511134 1.386759 0.000000 5.704049 8.344369 4.560411 3.662552 4.151844 4.608403 6.324129 7.009595 8.041531 7.644200 5.635366 7.226191 3.335959 7.951210 7.906168 5.009430 2.491678 1.387161 2.415919 0.000000 5.993578 9.798288 6.792184 2.386667 1.362325 5.948043 8.106139 7.999420 8.696825 8.594913 6.474372 8.658619 4.580542 8.601316 8.384478 6.858168 3.789584 2.401967 1.394757 2.789570 0.000000 6.836343 9.726302 5.874863 4.153502 3.654958 5.917693 7.701417 8.306899 9.305670 8.872806 6.889477 8.595630 4.565642 9.222525 9.008822 6.368282 3.776776 2.402299 2.789756 1.394741 2.416014 0.000000 6.959138 10.382307 6.869084 3.659505 2.380448 6.487786 8.495381 8.742672 9.595888 9.297737 7.248870 9.233843 5.076656 9.509811 9.222595 7.178228 4.282628 2.773784 2.415934 2.415904 1.394839 1.394989 0.000000 4.078216 8.585640 6.814256 1.425488 2.903695 5.066289 7.382331 6.406529 6.790425 6.865101 4.968873 7.487334 4.052867 6.915223 6.262623 6.372565 3.880901 3.456071 2.378193 4.630880 2.974679 4.963798 4.282569 0.000000 7.269231 11.342094 8.885563 3.391805 1.426234 7.782294 9.925279 9.513394 9.899676 10.232660 8.013301 10.284783 6.561068 9.610106 9.860508 8.803411 5.621770 4.455714 3.233623 4.964801 2.378263 4.455327 3.217403 3.735211 0.000000 3.827958 2.651455 6.155733 7.671871 10.401066 4.612356 4.127598 2.184091 1.097334 2.711355 3.466970 2.770351 5.894242 2.137203 3.254769 4.945364 6.605663 7.998876 8.406189 9.037295 9.772927 10.320842 10.650826 7.833252 10.992203 0.000000 2.534450 3.879262 6.145938 6.266068 8.963343 4.109667 4.572873 2.199135 1.095269 2.810981 2.725262 3.467435 5.090780 2.108794 2.657622 4.922100 5.748202 6.988714 7.158434 8.169521 8.480632 9.349878 9.487423 6.279040 9.538969 1.759577 0.000000 3.654734 3.592676 3.939783 6.889656 9.217197 2.897434 2.924022 2.186440 3.472246 1.097574 2.734700 2.716080 3.975610 4.684998 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0.000000 5.095351 2.514287 2.502115 7.627241 10.108920 3.296408 1.025555 3.424678 4.554366 4.107585 3.846192 2.083222 4.529999 4.753938 5.592925 2.063767 5.133093 6.567269 7.653172 7.060525 8.971077 8.456435 9.320540 8.019907 10.530915 4.784940 5.475300 3.792618 4.215939 4.593386 5.346276 0.000000 4.158269 4.140038 6.820742 6.582033 9.396825 5.198247 5.112995 3.545445 2.184025 4.775402 4.104546 4.064958 6.224431 1.104513 5.168589 5.678646 6.280793 7.520905 7.617825 8.803299 8.958949 9.974671 10.045878 6.425596 9.280189 2.516299 2.506321 5.684835 4.897964 7.185914 6.309007 5.777187 0.000000 4.120354 2.806461 5.444836 6.622083 9.500444 4.294715 3.643442 2.886411 2.204009 4.328148 3.562374 2.765768 5.494528 1.104809 5.217366 4.385318 5.572410 6.988912 7.403938 8.124910 8.817263 9.419303 9.728042 6.756231 9.479278 2.540641 3.103924 5.011436 4.410777 6.312374 5.866811 4.159901 1.780272 0.000000 2.876188 4.061023 5.422450 4.991536 7.857102 3.726030 4.157744 2.883496 2.201853 4.367968 2.822231 3.491064 4.583442 1.105330 4.861671 4.353115 4.510611 5.754783 5.924049 7.032529 7.299588 8.213701 8.331663 5.025622 7.821806 3.108694 2.531218 5.043688 4.835896 5.580119 4.742751 4.938178 1.780452 1.797982 0.000000 4.176158 5.183163 6.557233 7.997293 10.003735 4.906142 5.373246 3.586811 4.141443 2.171316 4.055901 4.639377 5.730154 5.648835 1.105338 5.543649 7.060946 7.973088 8.343962 8.720348 9.385331 9.696135 10.003208 7.225909 10.763805 4.186638 3.808621 2.456876 2.538301 6.093923 5.284577 6.162543 6.206237 6.215266 5.957062 0.000000 3.526939 4.715805 6.798553 7.408117 9.663422 4.845152 5.307935 2.975338 2.857173 2.203050 3.614945 4.271199 5.780694 4.325175 1.103207 5.617867 6.836047 7.838424 8.037732 8.823586 9.171145 9.844526 10.003675 6.605739 10.203806 2.906709 2.280178 3.106207 2.509796 6.425258 5.348598 6.173669 4.680798 5.055100 4.714386 1.781280 0.000000 2.535885 5.141822 5.831424 6.240331 8.279422 3.778891 4.915752 2.907122 3.434988 2.207981 2.784688 4.295837 4.397107 4.731607 1.103216 4.779737 5.592988 6.424602 6.660143 7.301937 7.711137 8.248021 8.433687 5.440531 8.992190 3.938984 2.896237 2.595063 3.113494 4.968989 3.805518 5.868219 5.341811 5.457743 4.748804 1.788726 1.783517 0.000000 4.232394 6.183586 2.864009 3.769398 5.804387 2.819978 4.215768 5.068856 5.945694 6.136054 3.871554 5.088696 2.174502 5.622592 6.862294 3.049268 1.105307 2.170086 3.359853 2.790644 4.569847 4.163659 4.890035 4.768682 6.186186 6.892675 6.282403 5.871839 6.973782 2.473518 3.088594 4.706178 6.569150 5.602445 4.828256 7.658933 7.466574 6.327353 0.000000 3.012541 6.055997 3.993492 2.388350 4.993100 2.720913 4.546778 4.463466 4.991852 5.632924 3.120674 4.945837 2.181797 4.604152 6.068319 3.595158 1.102671 2.154125 2.628882 3.445706 4.048406 4.613179 4.854472 3.221781 5.249943 6.052250 5.097615 5.650759 6.537857 3.094393 2.563024 5.297282 5.415619 4.890477 3.638618 6.986345 6.486770 5.426112 1.796571 0.000000 5.828331 8.285924 4.073160 4.618964 5.331774 4.457370 6.091644 6.984685 8.074626 7.635799 5.651265 7.116618 3.188939 8.028702 8.147409 4.709587 2.756421 2.174300 3.434343 1.096762 3.919029 2.178048 3.440987 5.524306 6.145367 9.020984 8.245849 7.093322 8.575051 2.683673 3.723537 6.503515 8.987117 8.110567 7.231760 8.712203 8.940163 7.444460 2.642023 3.797166 0.000000 7.540183 10.666286 6.547509 5.338150 4.595740 6.657056 8.523379 9.118326 10.112310 9.657326 7.669926 9.458796 5.219716 10.077883 9.890522 7.124585 4.733825 3.453107 3.921662 2.177836 3.433963 1.095252 2.175075 6.136025 5.601616 11.117100 10.094040 9.126589 10.673812 4.798260 5.335482 8.988265 10.946981 10.301999 9.180765 10.380392 10.663935 9.027252 4.894770 5.579812 2.509403 0.000000 7.734205 11.651918 8.154379 4.619532 2.613871 7.593643 9.757021 9.780108 10.478310 10.381985 8.245423 10.426894 6.131258 10.358066 10.313641 8.415717 5.463488 3.944914 3.438199 3.450776 2.158169 2.196344 1.094612 5.212235 3.687056 11.554518 10.235024 10.066988 11.460541 6.114209 5.894953 10.396510 11.046428 10.788499 9.353661 10.876676 10.911007 9.315891 5.970357 5.923456 4.360971 2.533265 0.000000 4.475852 9.175936 7.529171 2.138383 2.608324 5.734389 8.016585 6.912092 7.082897 7.528073 5.529454 8.051488 4.797148 7.056762 7.052854 7.051495 4.469918 3.847142 2.674629 4.844968 2.890806 4.959043 4.128104 1.105036 3.231269 8.141366 6.500737 7.670285 8.571587 5.527190 4.039304 8.940945 7.471983 7.843178 6.114320 7.777848 7.287952 6.024365 5.513605 4.138998 5.805995 5.971083 4.692051 0.000000 2.656787 7.391627 6.095199 2.132616 4.037896 4.075307 6.311707 5.095417 5.348662 5.726668 3.725606 6.266740 3.401367 5.465146 5.356267 5.448337 3.411354 3.401403 2.809959 4.594897 3.722998 5.189190 4.828739 1.105260 4.622894 6.407747 4.823980 5.902515 6.765679 4.292735 2.603341 7.272702 6.000204 6.247905 4.599569 6.154017 5.638280 4.375226 4.498580 3.000475 5.320634 6.212863 5.654884 1.823251 0.000000 3.787411 8.230122 7.372396 2.070728 3.890332 5.395587 7.412461 6.082263 5.919298 6.932405 4.887485 7.231593 4.859617 5.669184 6.538699 6.691855 4.416432 4.325164 3.331838 5.619743 4.059831 6.072226 5.416388 1.100992 3.910717 6.966354 5.337404 7.300777 7.872930 5.824950 4.264042 8.347061 5.927739 6.507191 4.715995 7.429527 6.560538 5.653900 5.385493 3.678894 6.464663 7.152447 6.122233 1.810366 1.799709 0.000000 7.731214 11.646609 9.093266 3.710887 2.131072 8.144163 10.161114 9.856244 10.064313 10.840500 8.426914 10.559686 6.990751 9.507916 10.767796 9.064622 5.817009 4.670615 3.530208 5.112339 2.763549 4.634687 3.497967 4.537539 1.106910 11.163782 9.784392 10.865516 11.845271 7.470203 6.805613 10.848428 9.913943 9.981746 8.406826 11.583716 11.055917 9.825057 6.323234 5.641917 6.127559 5.410996 3.565218 4.243968 5.499853 4.868215 0.000000 6.275477 10.307238 8.340179 2.355828 2.140587 7.037971 9.051729 8.440734 8.488389 9.456027 7.080001 9.260322 6.070526 7.928770 9.318536 8.082693 4.977650 4.154850 2.847693 5.057088 2.725992 4.998447 3.990310 3.033288 1.104036 9.577335 8.144284 9.614728 10.430898 6.767417 5.791973 9.820317 8.259655 8.497656 6.838380 10.189835 9.499929 8.406892 5.650044 4.528472 6.072826 5.985428 4.417288 2.968919 4.081038 3.148069 1.811158 0.000000 7.620383 11.931741 9.847946 3.854942 2.066107 8.512762 10.654661 9.926022 9.976339 10.794008 8.532823 10.852112 7.430362 9.533289 10.474931 9.624434 6.490130 5.441129 4.066168 6.083337 3.334569 5.630955 4.331816 4.083512 1.100718 11.058524 9.509746 10.926855 11.807334 8.030547 6.996340 11.453470 9.815667 10.179620 8.466695 11.260064 10.651981 9.486572 7.217853 6.166893 7.164609 6.472854 4.320844 3.524745 5.133657 4.221474 1.806772 1.813909 0.000000 0.4173949 0.1104969 0.0980152 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= 288 288 288 288 288 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16522 LenP2D= 50752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1183.81743397712 -1183.97222262554 -0.154788648424 -1184.16956237137 -0.197339745825 -1183.09056495833 1.078997413038 -1184.35959908767 -1.269034129340 -1184.43049330281 -0.070894215135 -1184.43290243328 -0.002409130478 -1184.43298748316 -0.000085049875 -1184.43302926403 -0.000041780875 -1184.43303624449 -0.000006980456 -1184.43304653633 -0.000010291843 -1184.43304150084 0.000005035498 -1184.43304752206 -0.000006021226 -1184.43304776169 -0.000000239623 -1184.43304776405 -0.000000002365 -1184.43304776458 -0.000000000534 -1184.43304776459 -0.000000000008 -1184.43304776464 -0.000000000044 -1184.43304776 18 1.180564489737e+03 -7.380326510016e+03 2.708095461712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. 4.25599356e-01 3.09942396e-01 5.40498712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026321287 0.023580878 0.001914319 -0.035530475 -0.007426284 -0.016018169 0.018759095 -0.027928234 0.005902494 -0.021512449 0.006257707 -0.024191810 0.010712554 0.027486278 0.027455978 0.004510460 0.000074165 0.003980220 -0.006353835 -0.006917493 -0.003367609 -0.006766631 0.010520231 -0.009137465 0.000138903 0.002354999 -0.006911610 0.000208298 -0.004623639 0.011275575 -0.030034829 -0.021885868 -0.005675816 0.023497543 0.013362358 0.015296034 0.014347721 -0.001654944 0.009428095 -0.001481718 0.006022605 -0.017677398 -0.002740720 0.007880056 0.021152926 -0.010776697 0.021304412 -0.002469707 0.000025623 0.001259749 -0.016171512 -0.034394665 -0.005126297 -0.007616922 0.011416906 -0.002627371 0.005683006 0.008109770 -0.012908899 0.001668632 0.006701096 -0.021951623 -0.001917188 0.005802525 -0.011278700 0.003010708 0.009280826 -0.006957230 0.002303048 -0.002609671 0.021711598 0.012050170 0.006094316 0.006826612 -0.013268725 -0.005014353 -0.003956518 0.003293153 0.004444200 -0.000432410 0.006802426 0.002389440 -0.006651110 0.002385835 -0.005489582 -0.000322775 -0.004502905 -0.000949072 -0.005407545 0.000746450 -0.001475417 0.005545176 -0.000304417 -0.000958147 -0.008373750 -0.001270119 -0.000815716 0.005236679 -0.004594513 -0.003989022 -0.005477184 -0.001706620 0.007144130 0.000780798 0.000584061 -0.002127021 0.000355061 0.007169164 -0.000158160 0.004379543 -0.004261927 0.005980450 0.001491701 -0.002888338 -0.001500267 -0.007477611 0.001680821 -0.001109065 0.007865627 0.002185540 -0.005714701 -0.003471025 -0.001423347 0.003264144 -0.005483304 0.001128813 0.006022685 0.003142659 0.001305658 0.007371459 0.002997107 0.003516472 0.003497907 -0.003141841 0.005862691 -0.007321130 0.001746386 -0.002277239 0.005455931 -0.005806402 -0.005651845 -0.004930422 0.000992193 -0.008122970 0.002256497 0.004113481 0.003645880 0.035530475 0.010559847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.46396009357 -1184.46395173211 0.000008361455 -1184.46400078922 -0.000049057115 -1184.46400281840 -0.000002029171 -1184.46400001415 0.000002804250 -1184.46400891126 -0.000008897115 -1184.46400942212 -0.000000510860 -1184.46400943120 -0.000000009079 -1184.46400943145 -0.000000000252 -1184.46400943148 -0.000000000026 -1184.46400943153 -0.000000000049 -1184.46400943 11 1.178813481896e+03 -7.317012202932e+03 2.677553818358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.777340 -18.776623 -18.775842 -18.774993 -18.773891 -14.078654 -14.073398 -10.069475 -10.040259 -10.038121 -9.959393 -9.958816 -9.957537 -9.948405 -9.935801 -9.934316 -9.929069 -9.918707 -9.908135 -9.907413 -9.905235 -9.905142 -9.904552 -9.896952 -9.888356 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1.080045 1.084935 1.089526 1.096067 1.109209 1.120237 1.128327 1.131945 1.137009 1.138256 1.151734 1.156238 1.169075 1.176841 1.181572 1.193543 1.201314 1.214383 1.239149 1.256045 1.282075 1.311716 1.330629 1.337654 1.395547 1.404250 1.449175 1.454350 1.549964 1.675301 1.728973 1.732809 1.756434 1.808038 22.296849 22.351633 22.404433 22.486239 22.528159 22.538566 22.550232 22.566148 22.574360 22.587564 22.592686 22.648854 22.651540 22.656495 22.678109 22.683615 22.700551 22.787154 31.451243 31.492579 41.522422 41.547568 41.556169 41.569863 41.578552 29.117553 29.117559 29.117197 29.116183 29.116747 22.044187 22.042833 15.958468 15.955897 15.955964 15.956319 15.955585 15.954890 15.957816 15.958572 15.958209 15.957782 15.954516 15.957569 15.955707 15.955948 15.954487 15.954624 15.956889 15.956953 2.273260 2.536431 2.586741 2.430529 2.616426 2.353711 2.172599 1.543494 1.495348 1.521574 1.365696 1.695418 1.620622 1.701908 1.676168 1.753159 1.735916 1.682883 1.518060 1.329413 1.503595 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5.124461 5.254041 5.344402 5.398097 5.292074 57.405408 57.399018 57.404525 57.398825 57.391771 57.396897 57.402573 57.405611 57.410104 57.409064 57.407978 57.378993 57.390226 57.399462 57.390786 57.391362 57.395764 57.384391 80.074237 80.074006 105.844058 105.841436 105.842254 105.840783 105.839570 1.178813481896D+03 PT15946.600S 2017-05-13T05:05:23.000+02:00 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 49 O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.172340 -0.188450 -0.215137 -0.266762 -0.290546 -0.166224 -0.369162 0.116652 -0.425667 -0.436117 0.150752 0.108333 -0.419706 -0.759052 -0.728396 0.178813 -0.544022 0.422203 0.011414 -0.425066 0.220343 -0.217451 -0.385273 -0.529310 -0.537084 0.228894 0.237758 0.222489 0.252735 0.267626 0.257602 0.359964 0.218591 0.249699 0.238735 0.224224 0.240259 0.246896 0.230007 0.267706 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 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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 -0.223890 -0.209919 -0.231898 -0.307787 -0.304463 -0.185367 -0.377586 0.103312 -0.412109 -0.400062 0.179088 0.112502 -0.384878 -0.721540 -0.705710 0.190332 -0.552916 0.433552 -0.009254 -0.405595 0.228686 -0.224507 -0.367478 -0.533388 -0.527161 0.227515 0.238852 0.213908 0.250087 0.259535 0.253432 0.363639 0.222505 0.233424 0.229295 0.220575 0.229546 0.249990 0.240898 0.258667 0.246115 0.227164 0.251460 0.242385 0.248237 0.226924 0.219171 0.257834 0.226876 0.00000 -9.35134884e-02 4.21686598e-01 4.15345605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2377 1.0718 1.0557 1.5231 -152.7258 -146.9177 -146.8473 -2.3682 -10.8450 -3.1414 -3.8956 1.9126 1.9830 -2.3682 -10.8450 -3.1414 114.2612 15.5551 0.1044 15.2177 -2.3587 14.4928 -11.0346 -5.8695 -6.9241 -25.1591 -11481.9879 -2476.9092 -1043.8336 2.5436 -332.3005 69.8929 5.9653 64.4666 49.7498 -2015.5003 -1986.5728 -573.0195 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-0.000002711 0.000013951 -0.000007518 324.20299999999975 AuxInfo=1/0/N:14,15,25,24,9,10,22,20,23,17,13,18,21,19,12,11,16,8,7,6,2,1,3,5,4/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:49O1O1O1OONNCCCC3C3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s6;s9;s10;s3s6s7;s13;s17;s4s18;s18;s5s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s13;s13;s7;s14;s14;s14;s15;s15;s15;s17;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000048425 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20299999999975 0 1 AuxInfo=1/0/N:14,15,25,24,9,10,22,20,23,17,13,18,21,19,12,11,16,8,7,6,2,1,3,5,4/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:49O1O1O1OONNCCCC3C3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s6;s9;s10;s3s6s7;s13;s17;s4s18;s18;s5s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s13;s13;s7;s14;s14;s14;s15;s15;s15;s17;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6174.inp" -scrdir="/scratch/" chk=000048425-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 000048425 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000177 0.000039 0.049463 0.016257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.139944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2276.1809144460 298 696 298 93 93 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 49 49 49 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 0 324.20299999999975 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1.025555 3.424679 4.554366 4.107585 3.846193 2.083222 4.530000 4.753939 5.592925 2.063767 5.133093 6.567270 7.653173 7.060525 8.971077 8.456435 9.320541 8.019907 10.530916 4.784941 5.475301 3.792618 4.215939 4.593386 5.346277 0.000000 4.158268 4.140038 6.820741 6.582032 9.396824 5.198246 5.112995 3.545445 2.184024 4.775402 4.104546 4.064958 6.224431 1.104512 5.168588 5.678646 6.280792 7.520905 7.617825 8.803298 8.958948 9.974671 10.045878 6.425596 9.280189 2.516298 2.506321 5.684835 4.897963 7.185914 6.309007 5.777188 0.000000 4.120354 2.806461 5.444836 6.622083 9.500443 4.294715 3.643443 2.886411 2.204009 4.328148 3.562374 2.765768 5.494528 1.104810 5.217367 4.385318 5.572410 6.988913 7.403938 8.124910 8.817263 9.419302 9.728042 6.756230 9.479278 2.540641 3.103924 5.011436 4.410777 6.312375 5.866812 4.159902 1.780271 0.000000 2.876188 4.061022 5.422449 4.991536 7.857102 3.726030 4.157743 2.883497 2.201853 4.367968 2.822231 3.491063 4.583442 1.105330 4.861671 4.353115 4.510611 5.754784 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7.711137 8.248021 8.433688 5.440531 8.992191 3.938985 2.896236 2.595063 3.113493 4.968989 3.805518 5.868219 5.341811 5.457743 4.748804 1.788726 1.783517 0.000000 4.232394 6.183587 2.864009 3.769398 5.804386 2.819978 4.215768 5.068856 5.945694 6.136053 3.871554 5.088696 2.174502 5.622592 6.862294 3.049269 1.105307 2.170086 3.359853 2.790643 4.569846 4.163659 4.890035 4.768681 6.186186 6.892675 6.282403 5.871839 6.973782 2.473518 3.088594 4.706178 6.569150 5.602445 4.828256 7.658932 7.466574 6.327353 0.000000 3.012541 6.055996 3.993492 2.388351 4.993099 2.720913 4.546778 4.463466 4.991852 5.632923 3.120674 4.945837 2.181797 4.604152 6.068318 3.595157 1.102671 2.154126 2.628883 3.445706 4.048406 4.613178 4.854472 3.221781 5.249943 6.052249 5.097614 5.650759 6.537856 3.094393 2.563024 5.297282 5.415619 4.890477 3.638618 6.986344 6.486769 5.426112 1.796571 0.000000 5.828331 8.285924 4.073160 4.618964 5.331774 4.457369 6.091644 6.984685 8.074625 7.635798 5.651265 7.116617 3.188939 8.028702 8.147409 4.709586 2.756421 2.174299 3.434342 1.096762 3.919029 2.178048 3.440988 5.524306 6.145367 9.020984 8.245849 7.093322 8.575050 2.683673 3.723536 6.503515 8.987116 8.110567 7.231760 8.712202 8.940163 7.444460 2.642022 3.797166 0.000000 7.540183 10.666286 6.547509 5.338150 4.595740 6.657056 8.523380 9.118326 10.112309 9.657325 7.669926 9.458796 5.219716 10.077883 9.890522 7.124585 4.733825 3.453107 3.921662 2.177836 3.433963 1.095252 2.175075 6.136025 5.601616 11.117100 10.094040 9.126589 10.673812 4.798261 5.335482 8.988266 10.946981 10.301999 9.180766 10.380392 10.663935 9.027252 4.894769 5.579812 2.509404 0.000000 7.734206 11.651918 8.154378 4.619533 2.613872 7.593643 9.757021 9.780108 10.478310 10.381985 8.245423 10.426894 6.131257 10.358066 10.313641 8.415717 5.463488 3.944914 3.438199 3.450776 2.158169 2.196343 1.094611 5.212235 3.687056 11.554518 10.235024 10.066988 11.460541 6.114209 5.894952 10.396510 11.046428 10.788499 9.353661 10.876676 10.911007 9.315892 5.970357 5.923456 4.360971 2.533264 0.000000 4.475851 9.175936 7.529171 2.138382 2.608325 5.734389 8.016585 6.912091 7.082896 7.528072 5.529453 8.051487 4.797147 7.056762 7.052853 7.051495 4.469917 3.847143 2.674630 4.844969 2.890807 4.959043 4.128105 1.105035 3.231270 8.141365 6.500736 7.670285 8.571586 5.527191 4.039304 8.940946 7.471982 7.843178 6.114320 7.777847 7.287951 6.024365 5.513605 4.138999 5.805995 5.971084 4.692052 0.000000 2.656787 7.391627 6.095200 2.132615 4.037896 4.075307 6.311707 5.095417 5.348662 5.726668 3.725606 6.266740 3.401367 5.465146 5.356267 5.448337 3.411354 3.401403 2.809959 4.594898 3.722998 5.189190 4.828739 1.105259 4.622894 6.407747 4.823980 5.902515 6.765679 4.292736 2.603341 7.272702 6.000204 6.247905 4.599569 6.154017 5.638280 4.375227 4.498580 3.000475 5.320634 6.212863 5.654885 1.823250 0.000000 3.787411 8.230122 7.372396 2.070728 3.890331 5.395587 7.412461 6.082263 5.919297 6.932405 4.887485 7.231593 4.859616 5.669184 6.538699 6.691854 4.416432 4.325165 3.331839 5.619743 4.059832 6.072226 5.416388 1.100992 3.910717 6.966354 5.337404 7.300777 7.872930 5.824951 4.264042 8.347061 5.927738 6.507190 4.715995 7.429527 6.560538 5.653900 5.385492 3.678895 6.464663 7.152447 6.122233 1.810365 1.799708 0.000000 7.731214 11.646609 9.093266 3.710888 2.131072 8.144163 10.161114 9.856245 10.064313 10.840500 8.426915 10.559686 6.990751 9.507916 10.767796 9.064622 5.817009 4.670615 3.530208 5.112340 2.763549 4.634687 3.497967 4.537539 1.106910 11.163782 9.784392 10.865516 11.845270 7.470204 6.805614 10.848429 9.913943 9.981746 8.406826 11.583716 11.055917 9.825058 6.323234 5.641918 6.127560 5.410996 3.565218 4.243968 5.499853 4.868215 0.000000 6.275477 10.307238 8.340179 2.355828 2.140587 7.037971 9.051730 8.440734 8.488389 9.456027 7.080001 9.260322 6.070526 7.928770 9.318535 8.082693 4.977650 4.154850 2.847693 5.057089 2.725992 4.998447 3.990310 3.033288 1.104036 9.577334 8.144284 9.614728 10.430898 6.767418 5.791973 9.820318 8.259654 8.497656 6.838380 10.189835 9.499929 8.406893 5.650044 4.528473 6.072826 5.985428 4.417288 2.968919 4.081038 3.148068 1.811158 0.000000 7.620383 11.931741 9.847946 3.854942 2.066107 8.512762 10.654661 9.926022 9.976339 10.794007 8.532823 10.852112 7.430362 9.533288 10.474931 9.624434 6.490129 5.441128 4.066168 6.083337 3.334569 5.630955 4.331815 4.083512 1.100718 11.058523 9.509745 10.926855 11.807333 8.030547 6.996340 11.453471 9.815666 10.179619 8.466695 11.260064 10.651981 9.486572 7.217852 6.166893 7.164609 6.472854 4.320845 3.524746 5.133657 4.221474 1.806772 1.813909 0.000000 C18H24N2O5 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 0 324.20299999999975 AuxInfo=1/0/N:14,15,25,24,9,10,22,20,23,17,13,18,21,19,12,11,16,8,7,6,2,1,3,5,4/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:49O1O1O1OONNCCCC3C3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s6;s9;s10;s3s6s7;s13;s17;s4s18;s18;s5s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s13;s13;s7;s14;s14;s14;s15;s15;s15;s17;s17;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173949 0.1104970 0.0980152 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= 19701 NPrTT= 100278 LenC2= 16522 LenP2D= 50752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1183.86736375768 -1183.99224678532 -0.124883027635 -1184.21099564472 -0.218748859399 -1182.98071797212 1.230277672596 -1184.38047933089 -1.399761358765 -1184.43954226398 -0.059062933095 -1184.46295334859 -0.023411084607 -1184.46389597868 -0.000942630096 -1184.46395516308 -0.000059184394 -1184.46396095640 -0.000005793326 -1184.46400750350 -0.000046547101 -1184.46401353043 -0.000006026929 -1184.46400835260 0.000005177836 -1184.46401528391 -0.000006931310 -1184.46401548271 -0.000000198800 -1184.46401548489 -0.000000002181 -1184.46401548507 -0.000000000185 -1184.46401548518 -0.000000000106 -1184.46401548519 -0.000000000007 -1184.46401549 19 1.178813482780e+03 -7.317012441931e+03 2.677554029220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.51D+02 7.96D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.20D+02 2.61D+00. 147 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.45D-01 7.36D-02. 147 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 4.51D-04 1.62D-03. 94 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 5.12D-08 1.75D-05. 7 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.70D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.64D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 691 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.557 -6.473 240.439 -14.569 3.668 157.247 445.744 -7.903 487.906 -56.254 3.308 262.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8176.600S 2017-05-13T05:39:55.000+02:00 -18.77734 -18.77662 -18.77584 -18.77499 -18.77388 -14.07865 -14.07339 -10.06947 -10.04026 -10.03812 -9.95940 -9.95881 -9.95754 -9.94840 -9.93580 -9.93432 -9.92907 -9.91871 -9.90814 -9.90741 -9.90523 -9.90514 -9.90455 -9.89695 -9.88836 -1.01400 -0.98628 -0.98397 -0.95983 -0.93923 -0.89931 -0.86950 -0.77882 -0.77396 -0.72345 -0.69425 -0.67858 -0.67774 -0.66530 -0.63476 -0.62413 -0.61201 -0.60837 -0.59493 -0.56935 -0.55423 -0.53388 -0.53071 -0.52633 -0.49702 -0.46846 -0.45540 -0.45020 -0.44394 -0.43498 -0.42114 -0.41641 -0.41084 -0.40933 -0.40719 -0.40594 -0.40469 -0.39525 -0.39288 -0.38736 -0.37727 -0.37691 -0.37303 -0.37003 -0.35937 -0.35551 -0.34741 -0.34300 -0.34215 -0.33581 -0.32333 -0.32254 -0.31957 -0.31361 -0.31130 -0.30455 -0.29629 -0.29315 -0.28049 -0.26768 -0.26547 -0.25886 -0.24784 -0.24378 -0.22623 -0.22104 -0.20745 -0.20008 -0.09841 -0.06272 -0.03828 -0.03575 -0.00996 0.03301 0.04652 0.05972 0.06584 0.07361 0.08015 0.08611 0.09256 0.09793 0.10600 0.10731 0.11339 0.11789 0.11874 0.12582 0.13204 0.13631 0.13882 0.14166 0.14520 0.14601 0.14918 0.14981 0.15534 0.15884 0.16006 0.16656 0.17001 0.17016 0.17259 0.17671 0.18039 0.18317 0.18879 0.19304 0.19557 0.19956 0.20630 0.21227 0.21427 0.22586 0.22809 0.23291 0.23328 0.24421 0.25312 0.25565 0.25866 0.26200 0.26399 0.27470 0.27895 0.28611 0.28898 0.29231 0.30025 0.30477 0.30550 0.31508 0.32555 0.33022 0.33441 0.34344 0.34692 0.35084 0.35676 0.35970 0.36560 0.36665 0.38065 0.38844 0.39304 0.39527 0.40325 0.40825 0.40866 0.42130 0.42485 0.43034 0.43394 0.43595 0.44606 0.45049 0.45546 0.47476 0.48500 0.48735 0.49348 0.49795 0.50884 0.51529 0.52263 0.53269 0.54306 0.55412 0.55754 0.56481 0.57845 0.58292 0.60410 0.61559 0.62277 0.62889 0.63486 0.64518 0.65440 0.67635 0.70340 0.70854 0.72915 0.73865 0.74167 0.76537 0.77965 0.78691 0.80493 0.80720 0.82339 0.84023 0.85027 0.85871 0.86259 0.88228 0.88844 0.89492 0.89960 0.90049 0.91612 0.92289 0.93677 0.94717 0.95237 0.96620 0.97333 0.97662 0.99969 1.00362 1.01640 1.02778 1.03475 1.05774 1.08005 1.08494 1.08952 1.09607 1.10921 1.12024 1.12833 1.13195 1.13701 1.13826 1.15174 1.15623 1.16908 1.17684 1.18157 1.19354 1.20132 1.21439 1.23915 1.25604 1.28208 1.31172 1.33062 1.33765 1.39556 1.40423 1.44918 1.45434 1.54996 1.67530 1.72897 1.73281 1.75644 1.80804 22.29685 22.35163 22.40443 22.48624 22.52815 22.53857 22.55024 22.56615 22.57436 22.58757 22.59269 22.64885 22.65154 22.65650 22.67811 22.68361 22.70055 22.78716 31.45125 31.49258 41.52243 41.54757 41.55617 41.56986 41.57855 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 49 O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.223907 -0.209933 -0.231897 -0.307756 -0.304465 -0.185411 -0.377567 0.103035 -0.412124 -0.399971 0.179227 0.112583 -0.384827 -0.721493 -0.705810 0.190342 -0.552954 0.433681 -0.009301 -0.405579 0.228593 -0.224480 -0.367537 -0.533418 -0.527135 0.227544 0.238882 0.213894 0.250086 0.259496 0.253447 0.363624 0.222497 0.233418 0.229292 0.220591 0.229577 0.250001 0.240892 0.258691 0.246112 0.227147 0.251473 0.242391 0.248244 0.226941 0.219169 0.257821 0.226875 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 23 24 25 O O O O O N N C C C C C C C C C C C C C C C C C C -0.223907 -0.209933 -0.231897 -0.307756 -0.304465 -0.185411 -0.013943 0.103035 0.054303 0.064008 0.179227 0.112583 0.128116 -0.036287 -0.005642 0.190342 -0.053370 0.433681 -0.009301 -0.159467 0.228593 0.002667 -0.116063 0.184157 0.176731 0.00000 1.01480786e-01 -4.00155122e-01 4.34407805e-01 2.73557347e+02 -6.47310561e+00 2.40438658e+02 -1.45694663e+01 3.66805758e+00 1.57246647e+02 -6.2244 -2.4346 -0.0004 -0.0003 0.0007 11.4947 20.5106 26.6914 29.0349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4853 26.1951 28.9859 41.1488 52.1117 59.9522 76.3366 82.7026 97.5038 104.4676 114.9734 120.3163 152.6353 153.3729 156.2914 170.4767 177.7287 180.2746 203.7086 216.9432 223.8584 247.9604 261.9865 293.5009 302.8351 324.6647 342.2914 345.4755 348.7760 376.6829 393.9735 407.1142 446.4216 456.8180 468.0611 476.6129 523.8111 547.1853 565.8599 580.7461 604.7459 656.0818 660.5380 663.7507 698.9192 706.8822 721.9940 755.8953 762.0081 773.0205 782.4551 783.6514 792.3925 806.7300 858.8391 897.3877 905.1952 927.1153 941.8784 943.8960 960.0835 971.3784 989.0225 1026.2478 1031.9458 1041.7272 1051.2275 1067.4081 1075.6580 1097.2527 1111.8233 1113.7448 1118.2262 1144.8238 1150.9287 1154.3594 1165.9612 1170.5691 1176.1383 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