Gaussian 09 GINC-KIMIK2069 CBGUSER 000203056 EM64L-G09RevD.01 7-Nov-2017 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:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7100.inp" -scrdir="/scratch/" chk=000203056.chk nprocshared=4 mem=3GB #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 000203056 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 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 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 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 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 21 11 15 22 50 22 16 46 47 20 48 49 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 17 35 36 14 15 18 16 37 38 19 22 39 40 41 42 20 43 21 44 21 45 1.4608 1.3837 1.3701 0.9948 1.2084 1.4812 1.0173 1.0153 1.4232 1.0108 1.0115 1.5347 1.5346 1.1073 1.1075 1.5323 1.1076 1.1078 1.5345 1.1072 1.1071 1.5276 1.109 1.1087 1.5353 1.107 1.1071 1.1029 1.1025 1.527 1.1077 1.1076 1.5003 1.4182 1.3922 1.5448 1.1103 1.1135 1.3972 1.5296 1.1284 1.096 1.0958 1.0959 1.4131 1.0913 1.397 1.0862 1.4068 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 22 16 16 46 20 20 48 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 17 17 35 14 14 15 13 13 13 16 16 37 1 1 13 4 4 4 14 14 22 12 12 12 40 40 41 13 13 20 15 15 21 5 5 18 19 19 20 2 2 3 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 50 46 47 47 48 49 49 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 18 18 16 37 38 37 38 38 13 19 19 14 22 39 22 39 39 40 41 42 41 42 42 20 43 43 21 44 44 18 21 21 20 45 45 3 16 16 117.7039 112.9797 111.6535 110.8956 108.0962 115.2079 115.1634 111.0585 111.3803 109.9378 109.9133 109.8494 109.8346 105.7734 111.1723 109.7588 109.733 110.056 110.03 105.9579 111.3768 109.9138 109.9304 109.8234 109.8368 105.8093 110.9475 110.6784 110.7105 109.5056 109.5509 105.2915 111.4764 109.9993 109.9852 109.7618 109.7527 105.704 102.6898 108.6661 108.6886 112.7871 112.8491 110.7198 111.6921 109.8712 109.881 109.6909 109.6984 105.8391 120.2266 121.0449 118.7281 111.2536 110.5475 109.377 110.436 109.0863 105.9879 113.28 125.3608 121.3591 114.6483 105.8578 108.6321 108.9764 109.5201 109.0437 111.6306 111.1836 111.6413 107.3884 107.3644 107.3998 120.3818 119.5806 120.0287 119.3969 121.3815 119.221 119.7252 120.0999 120.0152 120.1158 119.504 120.3731 120.5398 109.6451 129.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 50 50 46 46 46 47 47 47 48 48 49 49 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 15 15 15 18 18 18 14 14 18 18 14 14 15 15 13 13 13 37 37 37 38 38 38 1 1 13 13 4 4 14 14 39 39 13 13 43 43 15 15 44 44 5 5 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 15 15 22 22 16 16 16 16 16 16 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 9 33 34 13 19 3 16 14 22 39 14 22 39 18 21 18 21 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 17 35 36 17 35 36 17 35 36 40 41 42 40 41 42 40 41 42 16 37 38 16 37 38 1 19 1 19 20 43 20 43 4 22 39 4 22 39 4 22 39 21 44 21 44 2 3 2 3 2 3 5 21 5 21 20 45 20 45 19 45 19 45 179.7843 60.1069 -60.457 179.4588 -0.3934 0.7565 179.6091 -49.8681 70.2825 -172.7341 70.7486 -169.1008 -52.1174 -156.0354 28.5557 -24.7412 159.8499 179.9645 57.9659 -58.0873 57.9655 -64.0331 179.9137 -58.072 179.9294 63.8762 179.978 58.0308 -58.0463 -57.9718 -179.919 64.0039 57.969 -63.9783 179.9447 179.9258 58.1473 -58.2163 -58.2484 179.9731 63.6095 58.1504 -63.628 -179.9917 179.9968 58.0016 -58.0294 -58.0036 -179.9988 63.9702 57.967 -64.0282 179.9408 179.8716 -63.3569 63.0448 -57.6666 59.1049 -174.4934 57.3385 174.11 -59.4883 179.989 58.0271 -58.0328 -57.8787 -179.8406 64.0995 57.881 -64.081 179.8592 -60.0872 -179.9856 60.0942 61.9784 -57.9199 -177.8402 177.8296 57.9312 -61.9891 90.2469 -146.6678 -30.3316 -89.5351 33.5502 149.8865 -0.051 179.8078 179.7359 -0.4052 179.8012 0.8868 0.016 -178.8984 -173.6897 67.9049 -51.3034 63.1612 -55.2442 -174.4525 -52.9401 -171.3455 69.4461 -179.8603 -0.1475 0.2987 -179.9885 110.4642 -70.8222 -125.7464 52.9672 -6.2418 172.4719 -174.941 0.4718 3.9685 179.3813 0.198 179.2287 -179.5211 -0.4904 174.8144 -4.2078 -0.5811 -179.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13427 LenP2D= 40883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.42D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00300 0.00307 0.00310 0.00310 0.00319 0.00338 0.00379 0.00408 0.00426 0.00472 0.00673 0.00969 0.01385 0.01526 0.01814 0.01907 0.01969 0.02021 0.02039 0.02063 0.02099 0.02115 0.02183 0.02439 0.02546 0.03406 0.03417 0.03428 0.03483 0.03498 0.03576 0.04225 0.04321 0.04729 0.04768 0.04776 0.04789 0.04815 0.04835 0.04862 0.04991 0.05386 0.05482 0.05526 0.05564 0.05779 0.06373 0.08270 0.08336 0.08396 0.08414 0.08434 0.08438 0.09296 0.11119 0.12181 0.12207 0.12249 0.12272 0.12286 0.12291 0.13073 0.13549 0.15470 0.15930 0.15986 0.16000 0.16000 0.16003 0.16008 0.16027 0.16037 0.16046 0.16084 0.17423 0.18360 0.21635 0.21903 0.21905 0.21913 0.21914 0.21985 0.22024 0.22596 0.22846 0.23362 0.23854 0.24787 0.25022 0.25192 0.25764 0.26722 0.27396 0.28390 0.28951 0.28996 0.29009 0.29113 0.29504 0.29706 0.29902 0.31034 0.31369 0.32272 0.32602 0.32714 0.32726 0.32787 0.32839 0.32851 0.32858 0.32863 0.32877 0.32892 0.32902 0.32913 0.32920 0.33071 0.33376 0.33422 0.34133 0.34135 0.34256 0.34349 0.34719 0.35133 0.35315 0.37225 0.40613 0.41607 0.43616 0.44495 0.44697 0.44787 0.44991 0.45777 0.45966 0.46911 0.48218 0.49053 0.49447 0.51291 0.93163 RFO step: Lambda=-2.03012685D-07. 1 2 3 0.00197481 0.00000202 0.00000000 0.00000245 0.00000191 0.00000191 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 D120 D121 D122 D123 D124 D125 2.77867 2.67811 2.63327 1.88398 2.36893 2.78263 1.93765 1.93370 2.64828 1.91786 1.91803 2.92030 2.91985 2.09759 2.09755 2.92127 2.09796 2.09803 2.92041 2.09823 2.09821 2.89253 2.09255 2.09237 2.92106 2.09819 2.09819 2.09958 2.10000 2.91796 2.09629 2.09626 2.86625 2.69189 2.66433 2.97823 2.09087 2.08970 2.66860 2.88154 2.08055 2.09101 2.08931 2.09105 2.69208 2.07472 2.66889 2.06743 2.68307 2.07276 2.05098 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1.11019 1.00136 -1.12745 3.13263 3.12029 1.00628 -1.04240 -1.03527 3.13391 1.08523 0.99696 -1.11705 3.11746 -3.13714 1.01486 -1.00743 -1.00771 -3.13891 1.12200 1.01391 -1.11728 -3.13956 -3.13215 -1.04358 1.05941 -1.00722 1.08135 -3.09884 1.02027 3.10884 -1.07135 3.13640 1.00528 -1.01469 -1.01413 3.13794 1.11797 1.00553 -1.12559 3.13763 -1.04178 -3.13999 1.04480 1.08539 -1.01282 -3.11121 3.11297 1.01476 -1.08363 1.29928 -2.86151 -0.77168 -1.81928 0.30311 2.39294 0.01497 -3.12712 3.13406 -0.00803 3.12052 -0.02043 0.00165 -3.13930 -3.11631 1.08187 -0.98505 1.01759 -1.06742 -3.13434 -1.00351 -3.08852 1.12775 -3.13434 0.00606 0.00779 -3.13498 2.22321 -0.93694 -1.90001 1.22302 0.16081 -2.99934 -3.14043 0.00492 0.00052 -3.13732 -0.00104 3.14046 -3.14147 0.00003 3.14015 -0.00135 -0.00522 3.13646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000020 0.008910 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.581197e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 21 11 15 22 50 22 16 46 47 20 48 49 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 17 35 36 14 15 18 16 37 38 19 22 39 40 41 42 20 43 21 44 21 45 1.4704 1.4172 1.3935 0.997 1.2536 1.4725 1.0254 1.0233 1.4014 1.0149 1.015 1.5454 1.5451 1.11 1.11 1.5459 1.1102 1.1102 1.5454 1.1103 1.1103 1.5307 1.1073 1.1072 1.5458 1.1103 1.1103 1.1111 1.1113 1.5441 1.1093 1.1093 1.5168 1.4245 1.4099 1.576 1.1064 1.1058 1.4122 1.5248 1.101 1.1065 1.1056 1.1065 1.4246 1.0979 1.4123 1.094 1.4198 1.0969 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 11 22 16 16 46 20 20 48 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 17 17 35 14 14 15 13 13 13 16 16 37 1 1 13 4 4 4 14 14 22 12 12 12 40 40 41 13 13 20 15 15 21 5 5 18 19 19 20 2 2 3 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 50 46 47 47 48 49 49 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 18 18 16 37 38 37 38 38 13 19 19 14 22 39 22 39 39 40 41 42 41 42 42 20 43 43 21 44 44 18 21 21 20 45 45 3 16 16 117.5126 109.2477 113.5144 114.0579 113.4382 120.8329 120.7727 118.3936 113.3519 109.2774 109.1548 109.3145 109.2469 106.2496 112.6314 109.2392 109.1115 109.7029 109.5834 106.376 113.2186 109.2794 109.3674 109.2158 109.2782 106.2435 112.3496 109.8056 109.9591 108.7252 108.9232 106.9191 113.3705 109.3532 109.2894 109.2022 109.1711 106.2044 107.2653 109.6657 109.7409 110.7784 110.9543 108.4276 112.9595 109.137 109.1822 109.537 109.5562 106.2461 120.1326 121.0716 118.7826 114.0997 110.5482 110.0092 107.7301 105.7496 108.4589 115.4555 124.4026 120.1419 114.0678 106.9926 109.366 108.9392 108.4082 108.9684 110.9498 111.5641 110.9805 107.8009 107.5812 107.7931 121.9055 118.582 119.5125 120.3546 120.9622 118.6831 120.5961 121.2032 118.2003 120.6126 119.5019 119.8855 122.2907 112.704 124.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 15 15 15 11 11 50 50 46 46 46 47 47 47 48 48 49 49 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 15 15 15 18 18 18 14 14 18 18 14 14 15 15 13 13 13 37 37 37 38 38 38 1 1 13 13 4 4 14 14 39 39 13 13 43 43 15 15 44 44 5 5 18 1 1 1 1 1 2 2 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 11 11 11 15 15 22 22 16 16 16 16 16 16 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 9 33 34 13 19 3 16 14 22 39 14 22 39 18 21 18 21 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 17 35 36 17 35 36 17 35 36 40 41 42 40 41 42 40 41 42 16 37 38 16 37 38 1 19 1 19 20 43 20 43 4 22 39 4 22 39 4 22 39 21 44 21 44 2 3 2 3 2 3 5 21 5 21 20 45 20 45 19 45 19 178.2486 57.8788 -61.1266 -179.5298 0.4901 -1.7479 177.2182 -66.1733 54.3697 172.2536 65.8396 -173.6174 -55.7335 -179.634 0.1381 0.6996 -179.5283 -179.6211 58.2128 -57.6979 58.1932 -63.973 -179.8836 -57.6115 -179.7777 64.3117 179.3187 57.3494 -58.5678 -58.5162 179.5144 63.5973 57.3605 -64.6089 179.4739 178.7783 57.6476 -59.7312 -59.3175 179.5518 62.173 57.1225 -64.0082 178.613 -179.7472 58.1435 -57.7244 -57.7423 -179.8515 64.2805 58.0895 -64.0197 -179.8877 -179.5275 -59.8673 60.6197 -57.7791 61.8811 -177.6319 58.392 178.0522 -61.4608 179.701 57.5985 -58.1394 -58.1057 179.7918 64.0539 57.6123 -64.4903 179.7719 -59.6857 -179.9039 59.8668 62.1921 -58.0261 -178.2553 178.3646 58.1464 -62.0828 74.5272 -163.8749 -44.1154 -104.1356 17.4623 137.2218 0.8487 -179.1702 179.542 -0.477 178.7825 -1.2018 0.102 -179.8823 -178.5539 61.9965 -56.4531 58.3051 -61.1444 -179.5941 -57.5151 -176.9646 64.5857 -179.5592 0.3761 0.4616 -179.6031 127.2678 -53.7991 -108.9732 69.9599 9.1241 -171.9428 -179.9356 0.2856 0.0485 -179.7303 -0.063 179.9389 -179.9997 0.0022 179.9176 -0.0843 -0.305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872428 0.000000 5.426799 2.240483 0.000000 4.344786 3.273617 3.058685 0.000000 5.586661 5.192074 5.058572 7.011836 0.000000 4.862612 8.801783 9.665347 7.365639 10.340492 0.000000 3.728226 7.965574 8.882343 6.965930 9.000092 1.534744 0.000000 6.208621 10.175097 11.142260 8.874889 11.532681 1.534626 2.535304 0.000000 2.334088 6.622929 7.391803 5.518296 7.838340 2.530214 1.532267 3.895792 0.000000 7.397046 11.134301 12.045466 9.534909 12.858749 2.535022 3.899879 1.534468 5.065235 0.000000 1.460767 6.026725 6.828038 5.583612 6.484073 3.885673 2.520964 5.056268 1.527648 6.382278 0.000000 8.722190 12.509906 13.501392 11.039656 14.068048 3.901345 5.072357 2.537053 6.393837 1.535264 7.593319 0.000000 2.340318 3.631719 3.583526 3.851498 3.727724 7.163673 6.068233 8.542224 4.652059 9.689538 3.690688 11.045539 0.000000 2.720469 3.494909 3.038596 2.547380 4.969887 7.025331 6.201069 8.507556 4.678222 9.471210 4.177644 10.917206 1.500260 0.000000 1.383682 4.418399 4.868400 4.641264 4.209101 6.174037 4.926150 7.451654 3.650358 8.706440 2.434702 9.983780 1.418224 2.530692 0.000000 3.372159 2.371897 2.483182 1.481226 5.619358 7.207002 6.511839 8.691172 5.026079 9.565313 4.710252 11.024820 2.513475 1.544830 3.359467 0.000000 9.930983 13.540029 14.479017 11.851861 15.381017 5.069157 6.394669 3.897147 7.599371 2.534140 8.899052 1.527017 12.218720 11.954688 11.238924 11.996643 0.000000 3.626096 3.732207 3.416129 4.708106 2.452920 8.487081 7.316178 9.824460 5.960079 11.020258 4.849439 12.345352 1.392189 2.518579 2.418178 3.344587 13.553428 0.000000 2.470722 5.160379 5.772521 5.952002 3.728355 6.757871 5.340849 7.856134 4.353609 9.235028 2.875527 10.383044 2.454786 3.822374 1.397213 4.590052 11.735024 2.814643 0.000000 4.167342 4.578670 4.608904 6.009579 1.423220 8.930623 7.609186 10.144241 6.422508 11.453535 5.088770 12.681160 2.434131 3.817036 2.788659 4.580778 13.979438 1.413097 2.429538 0.000000 3.717154 5.228424 5.662798 6.534798 2.452087 8.154733 6.733930 9.242630 5.737117 10.630238 4.271305 11.764654 2.820987 4.321095 2.412456 5.089525 13.126513 2.442264 1.396981 1.406768 0.000000 4.540568 1.370082 1.208363 2.402476 5.099585 8.638634 7.857758 10.093404 6.400094 11.008128 5.879175 12.445517 3.035376 2.502587 4.123952 1.529597 13.438757 3.225382 5.094704 4.394929 5.204968 0.000000 4.970101 9.033265 9.650468 7.255183 10.496295 1.107322 2.177298 2.176061 2.761745 2.765601 4.181776 4.194532 7.182289 6.903928 6.309134 7.213037 5.188878 8.530420 7.013027 9.074777 8.394333 8.703320 0.000000 4.971247 8.376028 9.343841 6.889832 10.473228 1.107478 2.177102 2.175989 2.762276 2.765411 4.181201 4.194361 7.186064 6.913637 6.308564 6.863451 5.188577 8.531755 7.008178 9.071055 8.388925 8.277781 1.766178 0.000000 4.057777 8.626659 9.416380 7.677771 9.050332 2.175244 1.107642 2.764544 2.176876 4.192164 2.756592 5.189893 6.336468 6.607239 5.121568 7.133241 6.575466 7.511571 5.359530 7.683242 6.717584 8.455956 2.539570 3.093442 0.000000 4.058346 7.933561 9.100021 7.331260 9.023199 2.175031 1.107802 2.765173 2.176664 4.192195 2.755471 5.190369 6.339838 6.616081 5.120270 6.777540 6.575527 7.512322 5.353116 7.678449 6.710772 8.015276 3.093432 2.537934 1.768843 0.000000 6.412252 10.150728 11.316970 9.165350 11.550076 2.176813 2.767272 1.107224 4.191733 2.175517 5.177000 2.767676 8.737097 8.814794 7.581086 8.892595 4.189398 9.971063 7.863860 10.195723 9.225048 10.217056 3.093669 2.539728 3.088950 2.534374 0.000000 6.411683 10.699877 11.571838 9.443502 11.571268 2.176959 2.767618 1.107133 4.191687 2.175621 5.177717 2.767556 8.734335 8.807572 7.581859 9.165513 4.189510 9.970250 7.868415 10.199313 9.230196 10.565169 2.540238 3.093743 2.534174 3.090613 1.766244 0.000000 2.540320 6.033066 6.951726 4.851719 8.000609 2.774663 2.185792 4.203727 1.108955 5.197769 2.166750 6.590630 4.672464 4.493729 3.861493 4.505260 7.693066 6.009906 4.723463 6.604333 6.055345 5.889945 3.094988 2.543791 3.102441 2.550600 4.405499 4.745496 0.000000 2.538062 6.915414 7.358575 5.358489 8.029885 2.775589 2.185982 4.204144 1.108667 5.198706 2.167116 6.591225 4.666627 4.479549 3.861925 5.021777 7.694040 6.007715 4.729543 6.608660 6.061701 6.473926 2.544416 3.097219 2.551104 3.102376 4.745859 4.405390 1.762787 0.000000 7.469537 11.319090 12.034549 9.450740 12.985716 2.767987 4.196120 2.177580 5.186249 1.106970 6.568217 2.175236 9.704631 9.382747 8.804142 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6.336818 11.153350 11.090423 9.399546 9.331639 11.881214 11.952968 8.704803 8.751502 13.620598 13.554098 6.801269 6.851949 14.444092 14.512078 5.963348 6.641742 7.000155 16.090003 16.729935 16.152965 3.702380 4.779698 2.494337 8.239776 8.706936 0.000000 6.225194 5.560549 5.287106 7.170896 1.014979 11.139377 9.791204 12.370700 8.590232 13.706254 7.239448 14.951474 4.073719 5.100901 4.844014 5.980202 16.273410 2.669430 4.565708 2.109416 3.377753 5.418067 11.295327 11.233361 9.863709 9.800055 12.370019 12.437720 8.719833 8.768066 13.840907 13.776110 7.223821 7.272144 14.944729 15.009484 4.865982 5.938982 6.449983 16.366951 17.148432 16.428132 2.471911 5.509100 3.715083 7.094573 7.823467 1.743515 0.000000 5.189983 0.996957 2.394931 4.223850 5.416752 9.070432 8.135050 10.360688 6.911321 11.398144 6.178087 12.714024 4.115509 4.185593 4.681598 3.293744 13.806478 4.174665 5.233695 4.790673 5.281324 1.962551 9.444652 8.629404 8.805524 7.931031 10.197489 10.903297 6.332010 7.386814 11.702658 11.043915 5.864806 6.996552 12.576328 13.161813 4.477075 5.149615 3.426884 13.550288 14.738580 14.100388 4.221914 5.967606 6.040192 4.464625 5.127640 6.103753 5.444325 0.000000 0.4435870 0.0788577 0.0699948 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= 256 257 257 258 258 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13368 LenP2D= 40636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 257 257 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.937589734793 -998.048155947958 -0.110566213164 -998.366801715378 -0.318645767421 -997.322311517879 1.044490197500 -998.348052475336 -1.025740957457 -998.470197316504 -0.122144841168 -998.470605556465 -0.000408239962 -998.470887079507 -0.000281523042 -998.470925869329 -0.000038789821 -998.470960375267 -0.000034505938 -998.470962193299 -0.000001818032 -998.470961503920 0.000000689379 -998.470963470551 -0.000001966631 -998.470963550183 -0.000000079632 -998.470963553141 -0.000000002958 -998.470963553288 -0.000000000147 -998.470963553338 -0.000000000050 -998.470963553 17 9.943121429859e+02 -5.803036611678e+03 2.073002195613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. 6.53023203e-01 1.27914910e+00 -7.85100334e-02 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 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 1 1 1 1 1 1 1 1 0.008737912 -0.002907584 -0.000709844 0.007564215 -0.001485783 0.029207070 -0.049620639 -0.008477825 -0.048435609 0.000959442 0.002539424 0.003228284 0.007958938 0.001571500 -0.007099137 0.000214270 0.005014535 0.003454095 0.000330446 -0.004100507 -0.002497898 -0.000094138 -0.005289973 -0.003424434 0.001709683 0.005308236 0.003705217 0.001512430 0.004812377 0.003338169 -0.001481270 -0.015055490 -0.009832444 0.001000292 -0.000486107 -0.000203956 -0.000068695 0.005038873 -0.003758657 0.008149193 0.004167213 -0.013440671 -0.007414898 -0.007809049 -0.005073872 0.006108873 -0.004752780 0.003502728 0.006079715 0.001401368 0.001329097 -0.005365798 0.003382480 0.002499636 0.005490503 0.002785415 0.001698431 -0.016568854 0.000713577 0.007145339 -0.004270966 0.002041121 0.000946980 0.044021307 0.009680669 0.035520339 -0.000044865 0.001223041 -0.001468517 -0.000236676 -0.000799423 0.001644056 0.000436577 0.000942187 -0.001380808 0.000248543 -0.000907783 0.001256202 -0.000138974 -0.001105955 0.001593299 0.000075404 0.001146356 -0.001689598 -0.000756591 0.002212656 0.002444233 -0.000652013 0.003133717 0.000934496 0.000096456 0.001177402 -0.001852077 -0.000138241 -0.001223888 0.001784573 0.003336710 0.002551253 0.004430820 0.003476516 0.005146206 0.000793994 -0.000931435 -0.000627675 0.000940062 -0.000808673 0.000706489 -0.001041039 -0.001468764 -0.002956040 0.003910153 -0.003162926 -0.003294319 0.004718615 -0.010689259 -0.004006093 -0.012597444 -0.001011786 -0.006229405 0.002633960 0.006395703 0.002300875 0.001868782 -0.000458241 0.000074555 -0.006838563 -0.002863733 -0.001481667 -0.002241060 0.003881834 0.003006398 0.001906972 -0.002473248 0.004428264 0.003313587 -0.009447693 -0.003793117 -0.007288702 0.012663202 -0.001063454 0.001915724 -0.001854354 0.009792590 0.007649858 -0.007226627 -0.008327283 -0.004327034 -0.001198805 -0.000117577 -0.004113409 0.049620639 0.009004467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -998.487843485465 -998.487979385737 -0.000135900272 -998.487980651149 -0.000001265412 -998.488101029615 -0.000120378466 -998.488100732900 0.000000296715 -998.488101848072 -0.000001115172 -998.488103427062 -0.000001578990 -998.488103656900 -0.000000229838 -998.488103664826 -0.000000007926 -998.488103664852 -0.000000000025 -998.488103664927 -0.000000000075 -998.488103664926 0.000000000000 -998.488103665 12 9.934408769059e+02 -5.775796477443e+03 2.060032880486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804233 -18.776429 -18.758398 -13.997091 -13.971871 -10.027195 -9.945570 -9.941353 -9.938110 -9.936866 -9.902464 -9.895686 -9.894158 -9.893659 -9.893074 -9.892151 -9.889832 -9.888945 -9.886950 -9.886619 -9.884998 -9.878229 -1.009584 -0.950199 -0.928219 -0.828868 -0.805782 -0.757319 -0.731789 -0.710821 -0.697947 -0.677940 -0.654391 -0.646382 -0.623275 -0.600670 -0.580943 -0.548010 -0.536272 -0.523846 -0.518120 -0.513312 -0.509219 -0.474768 -0.466078 -0.464041 -0.445760 -0.436385 -0.419311 -0.416615 -0.409211 -0.404539 -0.392000 -0.388690 -0.382830 -0.377626 -0.371512 -0.367502 -0.361476 -0.358779 -0.348132 -0.344824 -0.335924 -0.331801 -0.323267 -0.321491 -0.318094 -0.316522 -0.308435 -0.298980 -0.294943 -0.292151 -0.281881 -0.278795 -0.277777 -0.272015 -0.269797 -0.266546 -0.261641 -0.227768 -0.224605 -0.213433 -0.174396 -0.149566 -0.043355 -0.026651 0.000927 0.046686 0.052548 0.067122 0.074996 0.081124 0.085954 0.090859 0.097345 0.107467 0.109624 0.113564 0.116449 0.122851 0.131124 0.137508 0.138911 0.143456 0.149822 0.152793 0.156108 0.160150 0.162616 0.166617 0.169789 0.173962 0.179085 0.179948 0.186354 0.188185 0.191406 0.194757 0.195131 0.197979 0.202051 0.204450 0.209965 0.214253 0.219661 0.224752 0.227904 0.232498 0.242169 0.248227 0.252404 0.260419 0.264790 0.268752 0.271879 0.279530 0.283526 0.286220 0.298629 0.300571 0.306546 0.308498 0.311007 0.319379 0.320676 0.333565 0.338111 0.345988 0.351964 0.354203 0.362007 0.368037 0.370113 0.373994 0.381571 0.384781 0.399043 0.405922 0.408075 0.409191 0.414666 0.424315 0.430019 0.436011 0.442746 0.447988 0.450809 0.462913 0.471997 0.478460 0.484749 0.490249 0.495018 0.496925 0.508210 0.509712 0.515569 0.523935 0.534898 0.540122 0.546507 0.553166 0.569650 0.577004 0.585161 0.600854 0.623316 0.635773 0.648063 0.657711 0.679707 0.679998 0.703012 0.723732 0.750449 0.754869 0.767226 0.787939 0.806795 0.818281 0.828616 0.841808 0.849813 0.870809 0.873337 0.906789 0.915823 0.922657 0.932161 0.953639 0.955657 0.961947 0.965524 0.976245 0.979671 0.986472 0.992100 1.007707 1.010036 1.011829 1.023866 1.036142 1.043020 1.048474 1.080224 1.085286 1.094449 1.101828 1.113952 1.122074 1.131923 1.143046 1.159821 1.165089 1.167309 1.168814 1.188025 1.214390 1.223644 1.234275 1.245611 1.268641 1.307508 1.327656 1.341706 1.395853 1.413750 1.435752 1.475098 1.517458 1.541264 1.650175 1.731315 1.836224 22.308944 22.426185 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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|50 H 1S|2S 1.13231 0.85938 0.94006 0.91549 0.95977 1.21175 1.26077 0.17185 0.40182 0.43053 1.13239 0.85932 0.95807 0.88606 1.17633 1.25078 1.01271 0.39836 0.49700 0.22975 1.13253 0.85916 0.97573 0.85147 1.07169 1.02902 1.27591 0.25238 0.35565 0.45102 1.15927 0.83120 0.82915 0.77118 0.97429 1.05865 1.05298 0.16958 0.37361 0.35362 1.15901 0.83144 0.80783 0.75655 0.94688 1.06173 1.14925 0.20333 0.33923 0.46016 1.17431 0.81422 0.72368 0.61997 0.85736 0.89004 0.90432 0.04582 0.16140 0.18506 1.17430 0.81424 0.72282 0.62046 0.85728 0.89157 0.90472 0.05666 0.15781 0.17265 1.17431 0.81422 0.72371 0.61877 0.85976 0.88912 0.90264 0.04804 0.16073 0.18109 1.17427 0.81417 0.72373 0.62366 0.85317 0.89828 0.91563 0.05326 0.16255 0.19064 1.17432 0.81424 0.72491 0.61189 0.85857 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0.07807 0.51362 0.29270 0.51350 0.29220 0.51350 0.29486 0.51337 0.29581 0.51351 0.29717 0.51357 0.29668 0.51179 0.27692 0.51218 0.27639 0.51349 0.29816 0.51343 0.29803 0.51445 0.28365 0.51457 0.28565 0.51415 0.29092 0.51418 0.29093 0.51219 0.27144 0.50974 0.26357 0.51251 0.20152 0.51090 0.27897 0.51138 0.27315 0.51092 0.27927 0.51481 0.25038 0.51765 0.24178 0.51565 0.27119 0.49700 0.22042 0.50174 0.22400 0.49669 0.20257 0.49610 0.19961 0.47375 0.15422 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 50 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 H H H H H H H H -0.283721 -0.400784 -0.254571 -0.573540 -0.715418 -0.376198 -0.372508 -0.372391 -0.409373 -0.352230 -0.301869 -0.356725 0.413096 -0.574554 0.182310 -0.204017 -0.695846 -0.622905 -0.327868 0.534471 -0.460708 0.197858 0.193684 0.194303 0.191643 0.190814 0.189323 0.189758 0.211286 0.211430 0.188345 0.188538 0.201901 0.199782 0.194932 0.194893 0.216362 0.226690 0.285969 0.210132 0.215465 0.209812 0.234805 0.240575 0.213155 0.282580 0.274263 0.300734 0.304289 0.372027 0.00000 1.83327376e-01 1.22160865e+00 2.70760817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4660 3.1050 0.6882 3.2143 -117.6948 -139.7055 -127.1391 -12.1042 -6.5879 6.0283 10.4850 -11.5257 1.0407 -12.1042 -6.5879 6.0283 -226.6374 82.1010 -20.8802 -11.1643 97.9587 37.6703 -44.3757 -20.5547 10.0485 -14.4560 -16158.4593 -2810.2204 -621.8550 -1060.7002 -412.5038 -755.7208 -167.8815 -227.4510 -212.0307 -3302.3013 -2843.3692 -434.6599 -49.4643 -191.2811 -101.7553 0 -998.4881037 3.689E-9 4.162E-5 7.7953701,-8.5690868,0.7737167,-8.9991936,-4.8979372,4.4818816 C01 [X(C17H28N2O3)] 0.1833274 1.2216086 0.2707608 @ -0.000062948 0.000002164 -0.000029980 0.000046263 0.000010614 0.000085081 0.000136722 0.000042281 0.000057337 -0.000050076 0.000161000 -0.000028495 -0.000018272 -0.000026408 0.000010238 0.000007587 0.000002720 0.000001518 -0.000021675 -0.000013901 -0.000011362 0.000005004 -0.000004182 -0.000003902 0.000021667 -0.000000150 -0.000002392 -0.000001461 0.000001807 0.000002150 0.000056090 0.000009514 0.000037844 0.000009830 -0.000007186 -0.000003748 -0.000060069 0.000000258 -0.000019775 -0.000024406 0.000044966 0.000073082 0.000053357 0.000008472 0.000027938 0.000137702 -0.000196729 -0.000090034 -0.000004951 0.000006239 0.000004410 0.000069247 -0.000000455 -0.000033961 -0.000026341 -0.000014453 -0.000023374 -0.000015708 0.000040787 0.000027660 -0.000004604 -0.000003041 -0.000012061 -0.000261693 -0.000023085 -0.000128009 0.000000732 -0.000000148 0.000000597 -0.000001551 0.000000760 -0.000000055 0.000009329 0.000001951 0.000004658 0.000003779 0.000000835 0.000001813 0.000000125 -0.000001768 0.000001253 -0.000001487 -0.000000942 -0.000000627 -0.000015513 0.000000598 -0.000002468 0.000006901 0.000005997 0.000007683 0.000000042 0.000000009 -0.000001325 0.000000651 -0.000002421 -0.000001390 0.000013092 0.000003737 -0.000005593 -0.000030067 -0.000009866 -0.000003337 -0.000001809 -0.000003061 0.000000813 -0.000000083 -0.000000656 -0.000000851 -0.000013845 -0.000007429 -0.000004504 -0.000003706 0.000000336 -0.000013369 0.000007004 -0.000001236 0.000017725 0.000000497 -0.000005180 -0.000002322 0.000002877 -0.000001006 -0.000000326 0.000000623 -0.000003467 -0.000004285 -0.000012254 -0.000007181 0.000012025 -0.000000210 -0.000000841 0.000009087 0.000010621 -0.000002425 0.000006244 0.000038759 -0.000007274 0.000017506 -0.000017178 -0.000025291 0.000037076 0.000006294 0.000008846 -0.000002963 0.000006559 0.000007595 -0.000012633 -0.000001448 0.000008296 -0.000000599 280.19349999999986 AuxInfo=1/0/N:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000203056 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8027.inp" -scrdir="/scratch/" chk=000203056-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 000203056 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 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 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 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 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 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| 0.000261 0.000052 0.080369 0.024353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.357325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1723.8346182659 276 640 276 84 84 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 50 50 50 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 0 280.19349999999986 AuxInfo=1/0/N:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292306 0.000000 5.323379 2.319397 0.000000 4.297278 3.470313 2.912126 0.000000 5.664538 5.439569 5.558559 7.200154 0.000000 4.988427 8.141549 9.529381 7.513258 10.469048 0.000000 3.815540 7.233000 8.707567 7.039178 9.069338 1.545359 0.000000 6.349369 9.467681 10.981701 9.034002 11.637848 1.545118 2.582331 0.000000 2.416821 5.967897 7.257933 5.564957 7.955754 2.572228 1.545867 3.958950 0.000000 7.568184 10.493328 11.920724 9.750599 13.015559 2.580401 3.964298 1.545415 5.152525 0.000000 1.470409 5.306348 6.655425 5.537044 6.539126 3.935566 2.555808 5.137952 1.530661 6.480938 0.000000 8.911076 11.837361 13.362728 11.265155 14.211972 3.964809 5.165462 2.583187 6.503317 1.545756 7.720869 0.000000 2.402703 3.462138 3.743347 3.906820 3.753308 7.375052 6.211473 8.751244 4.810018 9.950645 3.747889 11.310062 0.000000 2.795277 3.427418 3.133588 2.558301 5.002579 7.336222 6.425652 8.819837 4.900166 9.845607 4.264507 11.296210 1.516752 0.000000 1.417196 3.944902 4.861292 4.632667 4.250342 6.305089 5.011885 7.588634 3.747304 8.880047 2.468966 10.168475 1.424485 2.549303 0.000000 3.216939 2.430460 2.467638 1.472506 5.896705 7.154275 6.405659 8.643838 4.912882 9.562173 4.537420 11.029179 2.595472 1.576009 3.302965 0.000000 10.143581 12.923358 14.368379 12.115394 15.569791 5.156368 6.505540 3.961273 7.728372 2.575999 9.042702 1.544117 12.523108 12.377801 11.453267 12.033258 0.000000 3.699220 3.828997 3.813043 4.844075 2.454731 8.683960 7.440953 10.010062 6.112755 11.263293 4.907467 12.584531 1.409906 2.548675 2.439471 3.566061 13.838288 0.000000 2.502828 4.671454 5.797086 5.973722 3.746553 6.814306 5.361950 7.912780 4.402308 9.323884 2.897672 10.480023 2.458373 3.846668 1.412163 4.579912 11.861029 2.812502 0.000000 4.263708 4.584440 4.958439 6.157024 1.401411 9.085826 7.706423 10.282533 6.561251 11.641142 5.163293 12.861660 2.477981 3.868931 2.848971 4.792251 14.201897 1.424588 2.460237 0.000000 3.777238 4.951326 5.837462 6.620989 2.457949 8.223870 6.761582 9.298112 5.808988 10.723864 4.309692 11.855463 2.841222 4.357837 2.450429 5.191021 13.252022 2.440690 1.412316 1.419817 0.000000 4.247708 1.393469 1.253585 2.409526 5.459114 8.338074 7.503324 9.769917 6.084084 10.733287 5.510586 12.157301 3.059316 2.523672 3.934804 1.524843 13.189439 3.490168 4.933296 4.598758 5.209595 0.000000 5.107318 8.479237 9.630912 7.412824 10.673535 1.109998 2.180102 2.180372 2.800207 2.813982 4.230487 4.256927 7.433123 7.255934 6.467031 7.187955 5.280635 8.777794 7.101095 9.281174 8.507608 8.496209 0.000000 5.086703 7.712423 9.133554 7.057029 10.613154 1.109978 2.178497 2.179480 2.793674 2.803854 4.212663 4.247152 7.396608 7.225328 6.431740 6.810664 5.265235 8.731034 7.058051 9.226814 8.455440 7.941575 1.775858 0.000000 4.138825 7.916676 9.313614 7.729133 9.096727 2.179752 1.110193 2.813041 2.186195 4.257355 2.801343 5.290393 6.465952 6.814969 5.202067 7.026896 6.694573 7.621420 5.378581 7.768486 6.738686 8.142410 2.533837 3.094123 0.000000 4.121235 7.095695 8.805340 7.395177 9.032999 2.178120 1.110228 2.807009 2.184679 4.245468 2.782222 5.276170 6.431760 6.790047 5.165913 6.647562 6.676354 7.575228 5.328843 7.710823 6.679691 7.568786 3.094124 2.532411 1.777682 0.000000 6.531971 9.359534 11.055664 9.312003 11.601584 2.180169 2.806923 1.110338 4.245270 2.179605 5.248022 2.809856 8.902802 9.083925 7.684582 8.821194 4.247574 10.103492 7.882617 10.278161 9.230610 9.816647 3.095906 2.538160 3.131033 2.573782 0.000000 6.556825 10.007747 11.475722 9.587109 11.668932 2.181301 2.817834 1.110327 4.256928 2.180406 5.272937 2.813552 8.942099 9.114736 7.724377 9.120720 4.253518 10.153839 7.933627 10.338660 9.291268 10.276455 2.533615 3.096062 2.592242 3.139396 1.776337 0.000000 2.625917 5.378745 6.738459 4.938952 8.152765 2.803276 2.185382 4.246931 1.107329 5.266278 2.158092 6.677143 4.852188 4.740737 3.967053 4.406946 7.798499 6.188083 4.780628 6.763856 6.141440 5.537914 3.124058 2.566796 3.102300 2.546192 4.441262 4.789912 0.000000 2.634016 6.412844 7.381899 5.427966 8.198648 2.822029 2.187281 4.264398 1.107233 5.295245 2.160587 6.704926 4.878622 4.765114 3.991489 4.954986 7.834020 6.223775 4.809940 6.805223 6.179209 6.290863 2.594500 3.142997 2.537978 3.102449 4.794949 4.459971 1.779261 0.000000 7.653466 10.761944 12.006641 9.676890 13.188370 2.811863 4.257571 2.181367 5.275608 1.110313 6.670804 2.179709 10.000402 9.791668 9.002698 9.591949 2.803947 11.342825 9.543030 11.801812 10.950755 10.861157 2.588788 3.128217 4.455800 4.785444 3.096185 2.536152 5.447957 5.183237 0.000000 7.628035 10.157735 11.601198 9.399531 13.125010 2.807579 4.247267 2.180544 5.262238 1.110317 6.647463 2.179308 9.960970 9.758348 8.964569 9.302904 2.799578 11.293572 9.497121 11.744992 10.895820 10.422627 3.137504 2.573103 4.786846 4.432491 2.536049 3.096168 5.139809 5.469923 1.775854 0.000000 2.120407 5.075343 6.740923 5.947284 6.464152 4.249379 2.818766 5.286206 2.187232 6.684033 1.111052 7.826560 4.071178 4.762730 2.742431 4.834763 9.194510 5.077985 2.820642 5.144759 4.162762 5.557561 4.788563 4.422120 3.166499 2.586311 5.159648 5.488665 2.520274 3.093062 7.045477 6.788991 0.000000 2.121526 6.166229 7.383548 6.357858 6.512323 4.269282 2.827553 5.309224 2.189630 6.715721 1.111275 7.859836 4.092291 4.777861 2.767012 5.337647 9.234073 5.111011 2.860290 5.189078 4.209053 6.309281 4.463336 4.790340 2.616628 3.149158 5.479813 5.208689 3.092942 2.523190 6.848267 7.053348 1.802761 0.000000 9.036262 11.745940 13.418373 11.484474 14.176093 4.247869 5.275739 2.807176 6.675912 2.178119 7.788651 1.109310 11.421813 11.497952 10.234284 11.163497 2.181858 12.652937 10.451148 12.852008 11.796428 12.189693 4.786289 4.437743 5.460331 5.150391 2.576685 3.131937 6.797243 7.048783 3.093432 2.534313 7.735844 7.969976 0.000000 9.061994 12.275384 13.773260 11.714537 14.240018 4.254038 5.288763 2.812113 6.690483 2.178695 7.813396 1.109295 11.460437 11.529655 10.272354 11.408290 2.182096 12.701431 10.498237 12.909056 11.852684 12.569650 4.448617 4.783079 5.178264 5.462104 3.134172 2.586088 7.036331 6.832341 2.532468 3.093550 7.966896 7.794505 1.774720 0.000000 3.862377 3.892120 2.883761 2.783337 4.982294 8.372281 7.495126 9.868341 5.965276 10.859076 5.330677 12.325277 2.168600 1.106441 3.450944 2.184053 13.374902 2.660120 4.616757 4.077993 4.863455 2.742553 8.227686 8.257781 7.849302 7.888525 10.165491 10.147182 5.810528 5.746656 10.753732 10.766285 5.837454 5.763346 12.558817 12.551346 0.000000 2.551387 4.307105 4.107434 2.745410 5.772182 6.684911 5.877670 8.186375 4.347565 9.154247 3.934996 10.622232 2.161296 1.105821 2.751847 2.157023 11.665903 3.355457 4.118775 4.569230 4.853461 3.449745 6.472198 6.642163 6.217571 6.401873 8.565959 8.440420 4.288559 3.999791 9.005778 9.118843 4.654887 4.378050 10.911863 10.820809 1.794952 0.000000 2.613073 2.439798 3.320347 2.110830 6.204087 6.210395 5.458416 7.668726 4.023090 8.611019 3.737476 10.052877 2.806525 2.189025 3.011311 1.100978 11.084066 3.957519 4.246823 4.983817 5.083771 2.151439 6.348024 5.833484 6.155450 5.630201 7.788802 8.186521 3.424201 4.227601 8.715170 8.338111 3.946577 4.662868 10.139613 10.454753 3.084513 2.493027 0.000000 10.224898 12.687932 14.142184 11.874359 15.695130 5.310524 6.715618 4.281150 7.838579 2.841535 9.197415 2.197835 12.568227 12.347217 11.554468 11.866928 1.106513 13.899107 12.030726 14.321362 13.424089 12.975332 5.498513 5.184701 7.074649 6.827639 4.467599 4.815051 7.751317 7.991247 3.165732 2.611625 9.303639 9.515669 2.547992 3.108218 13.338764 11.677435 10.911482 0.000000 11.076227 13.871643 15.378562 13.177412 16.414405 6.097288 7.361840 4.781707 8.661424 3.539786 9.915665 2.204906 13.468783 13.383891 12.354323 13.054759 1.105614 14.760789 12.684166 15.061842 14.059084 14.186397 6.270780 6.255934 7.474994 7.456005 4.936293 4.943235 8.770851 8.805302 3.820550 3.816433 10.015988 10.055931 2.529992 2.531039 14.393862 12.683707 12.088300 1.787388 0.000000 10.249525 13.184311 14.483284 12.100356 15.754856 5.317138 6.727433 4.285704 7.852777 2.843429 9.220114 2.198241 12.605338 12.378827 11.590099 12.100812 1.106535 13.945287 12.073449 14.374524 13.475378 13.336948 5.207211 5.486701 6.859333 7.068521 4.813773 4.478176 7.964852 7.801627 2.618431 3.161784 9.499289 9.369805 3.108323 2.548028 13.333621 11.593801 11.208580 1.785629 1.787316 0.000000 4.563570 4.017193 3.370336 4.786123 2.690439 9.534548 8.364884 10.911284 6.971603 12.107899 5.869518 13.471006 2.162015 2.738636 3.430064 3.705349 14.678416 1.097894 3.910365 2.185352 3.438030 3.419639 9.571519 9.524834 8.584052 8.539712 11.039425 11.088860 6.966364 7.002012 12.143842 12.094345 6.083132 6.113603 13.569023 13.617396 2.401003 3.641476 4.355506 14.704206 15.628442 14.750935 0.000000 2.785355 5.382939 6.737829 6.701720 4.617479 6.299357 4.780322 7.246956 4.102481 8.717548 2.584093 9.775030 3.456401 4.733621 2.186506 5.348597 11.206404 3.906390 1.094039 3.440612 2.162122 5.783793 6.678794 6.639550 4.692354 4.642957 7.148894 7.199017 4.617317 4.640145 9.003234 8.960047 2.320548 2.357921 9.696442 9.742105 5.588001 4.857130 4.835964 11.427289 11.974552 11.467727 5.004277 0.000000 4.670337 5.804724 6.796779 7.693255 2.703752 8.769215 7.256322 9.715411 6.484706 11.192497 4.955528 12.226902 3.938035 5.454628 3.439616 6.250394 13.671596 3.440314 2.173351 2.184243 1.096857 6.192902 9.118343 9.063028 7.139443 7.075050 9.572138 9.638482 6.885450 6.924146 11.476143 11.417284 4.675450 4.724322 12.107202 12.168606 5.942097 5.928277 6.089303 13.886890 14.420540 13.942202 4.352742 2.477570 0.000000 5.078600 3.879873 2.643332 1.025361 7.266520 8.491310 8.005287 10.020345 6.508609 10.723085 6.400503 12.245710 4.272255 2.869464 5.227726 2.103435 13.074116 4.986559 6.539797 6.364027 7.021414 2.613261 8.341481 8.055394 8.650499 8.381709 10.321289 10.548703 5.935096 6.309807 10.608393 10.377370 6.828756 7.153786 12.488312 12.682856 2.680845 3.171493 2.990958 12.831918 14.143705 13.024496 4.700037 7.362233 8.100841 0.000000 4.214712 4.297807 3.912260 1.023267 7.791619 6.925955 6.594628 8.457993 5.146944 9.088561 5.348911 10.622534 4.263696 2.873334 4.809902 2.108044 11.416524 5.363413 6.204913 6.663485 7.003067 3.340875 6.711743 6.488656 7.273186 7.074191 8.835449 9.002062 4.547572 4.857476 8.929538 8.756593 5.898895 6.138430 10.920762 11.061612 3.204975 2.645075 2.437801 11.194396 12.493785 11.334710 5.400212 6.840299 8.078084 1.712633 0.000000 6.265244 6.172226 6.481524 8.129865 1.014887 10.894749 9.440064 11.974904 8.445609 13.401502 6.969276 14.527445 4.581412 5.916560 4.854113 6.784898 15.929054 3.377152 4.082621 2.109948 2.679193 6.336818 11.153350 11.090423 9.399545 9.331638 11.881214 11.952968 8.704803 8.751502 13.620597 13.554097 6.801269 6.851948 14.444092 14.512078 5.963348 6.641743 7.000154 16.090002 16.729934 16.152965 3.702381 4.779698 2.494336 8.239776 8.706936 0.000000 6.225194 5.560549 5.287106 7.170896 1.014979 11.139377 9.791204 12.370699 8.590232 13.706255 7.239447 14.951473 4.073720 5.100901 4.844013 5.980201 16.273410 2.669430 4.565708 2.109416 3.377752 5.418068 11.295326 11.233361 9.863709 9.800055 12.370019 12.437720 8.719832 8.768066 13.840907 13.776110 7.223821 7.272143 14.944729 15.009484 4.865982 5.938983 6.449983 16.366950 17.148432 16.428132 2.471911 5.509100 3.715082 7.094572 7.823467 1.743516 0.000000 5.189983 0.996958 2.394931 4.223851 5.416752 9.070432 8.135050 10.360688 6.911322 11.398144 6.178087 12.714023 4.115509 4.185593 4.681598 3.293743 13.806477 4.174665 5.233694 4.790673 5.281324 1.962551 9.444652 8.629404 8.805523 7.931031 10.197489 10.903297 6.332010 7.386814 11.702658 11.043915 5.864806 6.996552 12.576328 13.161813 4.477075 5.149615 3.426884 13.550288 14.738579 14.100388 4.221914 5.967606 6.040192 4.464626 5.127641 6.103753 5.444325 0.000000 C17H28N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:17,12,10,8,6,7,9,21,19,11,18,14,13,20,16,15,22,5,4,2,3,1/CRV:8.3,9.3,11.3,13.3,14.3,16.3,17.3,21.1/rA:50OOO1NNCCCCCCCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;;s13;s1s13;s4s14;s12;s13;s15;s5s18;s19s20;s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s21;s4;s4;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4435871 0.0788577 0.0699948 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= 17766 NPrTT= 88956 LenC2= 13368 LenP2D= 40636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 254 256 256 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -997.969738696153 -998.042072818987 -0.072334122834 -998.333752043512 -0.291679224525 -996.827954924077 1.505797119435 -998.311890989492 -1.483936065415 -998.486357475185 -0.174466485694 -998.487279703459 -0.000922228274 -998.487959631013 -0.000679927554 -998.488008798531 -0.000049167518 -998.488014467193 -0.000005668662 -998.488022403032 -0.000007935839 -998.488024579292 -0.000002176259 -998.488023389098 0.000001190194 -998.488025219929 -0.000001830831 -998.488025303909 -0.000000083980 -998.488025306020 -0.000000002111 -998.488025306335 -0.000000000315 -998.488025306352 -0.000000000016 -998.488025306 18 9.934411166634e+02 -5.775796763554e+03 2.060033003318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652404 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.85D+02 1.19D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.02D+02 3.56D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 4.24D-01 5.33D-02. 149 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.96D-04 1.51D-03. 77 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.95D-08 1.09D-05. 8 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.25D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.07D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 686 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.746 -16.677 211.559 2.045 -21.980 152.566 431.834 -14.310 368.356 -4.482 -59.769 267.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5738.400S Tue Nov 7 00:55:46 2017 -18.80423 -18.77642 -18.75840 -13.99709 -13.97188 -10.02719 -9.94557 -9.94135 -9.93811 -9.93687 -9.90246 -9.89569 -9.89415 -9.89366 -9.89308 -9.89215 -9.88983 -9.88894 -9.88695 -9.88661 -9.88499 -9.87823 -1.00958 -0.95019 -0.92822 -0.82887 -0.80578 -0.75732 -0.73178 -0.71082 -0.69795 -0.67794 -0.65439 -0.64638 -0.62327 -0.60067 -0.58094 -0.54801 -0.53627 -0.52385 -0.51812 -0.51331 -0.50922 -0.47477 -0.46608 -0.46404 -0.44576 -0.43638 -0.41931 -0.41661 -0.40921 -0.40454 -0.39200 -0.38869 -0.38283 -0.37762 -0.37151 -0.36750 -0.36148 -0.35878 -0.34813 -0.34482 -0.33592 -0.33180 -0.32326 -0.32149 -0.31809 -0.31652 -0.30843 -0.29898 -0.29494 -0.29215 -0.28188 -0.27880 -0.27778 -0.27202 -0.26979 -0.26654 -0.26164 -0.22777 -0.22460 -0.21344 -0.17440 -0.14957 -0.04335 -0.02666 0.00093 0.04669 0.05255 0.06713 0.07500 0.08112 0.08595 0.09086 0.09735 0.10747 0.10962 0.11357 0.11646 0.12285 0.13112 0.13751 0.13891 0.14347 0.14982 0.15279 0.15610 0.16015 0.16262 0.16662 0.16979 0.17396 0.17909 0.17995 0.18635 0.18819 0.19142 0.19476 0.19513 0.19798 0.20205 0.20444 0.20997 0.21426 0.21969 0.22476 0.22790 0.23250 0.24217 0.24823 0.25241 0.26044 0.26479 0.26877 0.27189 0.27953 0.28353 0.28623 0.29866 0.30056 0.30655 0.30849 0.31101 0.31939 0.32069 0.33356 0.33812 0.34599 0.35202 0.35421 0.36199 0.36804 0.37012 0.37399 0.38157 0.38479 0.39904 0.40595 0.40809 0.40920 0.41466 0.42432 0.43005 0.43602 0.44274 0.44798 0.45079 0.46291 0.47205 0.47845 0.48474 0.49025 0.49502 0.49692 0.50821 0.50971 0.51556 0.52394 0.53491 0.54012 0.54649 0.55316 0.56963 0.57699 0.58519 0.60085 0.62332 0.63576 0.64797 0.65771 0.67970 0.68001 0.70299 0.72375 0.75040 0.75488 0.76722 0.78794 0.80679 0.81830 0.82863 0.84181 0.84979 0.87081 0.87334 0.90679 0.91583 0.92266 0.93214 0.95365 0.95566 0.96195 0.96553 0.97625 0.97967 0.98646 0.99209 1.00772 1.01005 1.01184 1.02387 1.03614 1.04301 1.04847 1.08021 1.08528 1.09445 1.10181 1.11395 1.12206 1.13193 1.14304 1.15980 1.16509 1.16731 1.16880 1.18803 1.21440 1.22364 1.23427 1.24561 1.26863 1.30752 1.32766 1.34175 1.39586 1.41375 1.43577 1.47510 1.51747 1.54128 1.65021 1.73133 1.83623 22.30894 22.42619 22.48509 22.53914 22.55865 22.58041 22.60346 22.61526 22.62360 22.64718 22.67125 22.68131 22.68399 22.68881 22.69820 22.73074 22.80767 31.48522 31.50506 41.46895 41.55006 41.58696 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 50 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 H H H H H H H H -0.283667 -0.400855 -0.254631 -0.573552 -0.715411 -0.376174 -0.372467 -0.372341 -0.409326 -0.352203 -0.301959 -0.356658 0.412952 -0.574668 0.182022 -0.203799 -0.695885 -0.622745 -0.327739 0.534366 -0.460501 0.198025 0.193666 0.194282 0.191621 0.190805 0.189304 0.189737 0.211259 0.211458 0.188328 0.188521 0.201942 0.199781 0.194916 0.194873 0.216420 0.226691 0.285865 0.210135 0.215473 0.209816 0.234747 0.240586 0.213108 0.282585 0.274271 0.300731 0.304284 0.372009 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 -0.283667 -0.028846 -0.254631 -0.016695 -0.110396 0.011774 0.009959 0.006701 0.013391 0.024646 0.099765 0.033132 0.412952 -0.131558 0.182022 0.082066 -0.060461 -0.387998 -0.087153 0.534366 -0.247393 0.198025 0.00000 -2.88250103e-01 -1.23119122e+00 7.12093313e-03 2.81746324e+02 -1.66768214e+01 2.11558501e+02 2.04516247e+00 -2.19803837e+01 1.52566382e+02 -29.6120 -8.8277 -2.9791 -0.0012 -0.0011 -0.0006 4.2420 10.2879 20.6359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.7127 7.5097 20.4578 23.5149 30.5928 41.6254 44.7234 65.6781 72.0875 83.4911 93.5405 120.2544 125.6734 140.4762 149.7863 156.7400 169.8656 182.4930 224.8072 237.2080 258.2913 275.6482 278.5658 300.9477 302.5812 312.7692 335.6733 339.4364 365.0430 376.5912 437.6945 447.0892 462.1469 462.4845 509.4564 538.1177 572.8602 584.2786 599.6159 620.7661 639.4512 719.1087 721.0092 723.7605 728.1710 753.5432 755.4622 764.7165 775.4992 791.9722 804.2558 866.1877 874.0009 887.7611 906.4466 932.0399 940.4357 959.8719 973.8750 988.4135 993.8294 1010.0191 1025.2908 1039.3796 1047.7507 1061.8025 1077.3592 1079.8982 1087.0091 1098.9736 1113.4246 1125.0989 1143.6827 1149.8046 1182.4497 1186.9063 1187.8993 1212.1512 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