Gaussian 09 GINC-KIMIK2032 CBGUSER 000146784 EM64L-G09RevD.01 20-Jul-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 316.2288999999998 0 1 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8731.inp" -scrdir="/scratch/" chk=000146784.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 000146784 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 24 24 25 6 6 9 10 34 11 21 22 14 15 19 8 9 26 27 11 28 29 30 31 12 13 32 33 14 16 15 17 18 20 19 35 24 36 23 37 23 25 38 39 40 41 42 43 44 45 25 46 47 1.2549 1.2549 1.4243 1.4212 1.0114 1.4581 1.4638 1.464 1.347 1.347 1.4196 1.5324 1.5262 1.0973 1.0978 1.5285 1.0967 1.0948 1.0959 1.0959 1.3985 1.3986 1.0972 1.0981 1.4052 1.4058 1.4051 1.4059 1.3923 1.3923 1.3917 1.0854 1.3917 1.0679 1.3971 1.0886 1.389 1.3971 1.0886 1.0958 1.096 1.0957 1.0961 1.0972 1.0944 1.087 1.389 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 21 14 1 1 2 8 8 8 9 9 26 7 7 7 11 11 28 3 3 3 7 7 30 3 3 12 4 4 4 8 8 32 10 10 14 10 10 15 5 5 12 5 5 13 12 12 19 13 13 24 14 14 23 6 6 16 15 15 25 4 4 4 39 39 40 4 4 4 42 42 43 18 18 19 17 17 25 20 20 24 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 10 34 34 21 22 22 15 2 19 19 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 12 13 13 8 32 33 32 33 33 14 16 16 15 17 17 12 18 18 13 20 20 19 35 35 24 36 36 23 37 37 16 23 23 25 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 25 46 46 24 47 47 122.5355 118.4358 118.8663 110.6135 110.6177 110.2908 120.1011 122.0073 118.9894 119.0033 112.6938 109.5922 108.9866 109.0226 109.5164 106.8602 111.1024 110.4011 106.411 109.501 111.7002 107.6367 110.7806 110.5765 113.8195 103.3689 101.3318 115.9627 119.7567 119.6714 120.5719 110.3234 109.578 111.1523 108.7773 109.6781 107.2527 117.7762 121.7786 120.4452 117.7748 121.772 120.4532 121.8849 120.0686 118.0465 121.8911 120.0669 118.0419 120.3796 120.8688 118.7452 120.371 131.0824 107.0818 121.6566 119.7402 118.6032 120.291 120.2044 119.5046 121.6633 119.7674 118.5691 110.5482 112.1875 110.6173 108.3565 106.5311 108.3996 112.6226 110.2819 111.9297 107.4308 109.6195 104.5562 119.9675 117.9198 122.1126 119.5121 120.5541 119.8734 119.9585 119.9282 120.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 34 34 34 9 9 34 34 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 15 15 14 14 1 1 2 2 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 3 3 13 13 3 3 12 12 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 12 12 5 5 13 13 12 12 35 35 13 13 36 36 14 14 37 37 6 6 16 16 15 15 38 38 17 17 46 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 14 14 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 7 30 31 7 30 31 12 13 12 13 8 32 33 8 32 33 39 40 41 39 40 41 42 43 44 42 43 44 12 18 13 20 16 23 16 23 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 15 17 15 17 5 18 5 18 19 35 19 35 5 20 5 20 24 36 24 36 23 37 23 37 25 38 25 38 6 23 6 23 25 46 25 46 19 45 19 45 18 45 18 45 24 47 24 47 20 47 20 47 -149.7414 96.2659 -36.3348 34.9468 -79.0459 148.3534 160.0367 -20.0045 -24.6709 155.2879 178.9574 -61.3039 57.0643 56.4521 176.1908 -65.441 58.5817 -62.4892 176.3362 -178.7223 60.2068 -60.9678 49.7681 169.7665 -74.2812 -72.9254 47.073 163.0253 -0.0015 -179.9915 0.0056 179.9968 179.9498 -0.0044 -0.066 179.9798 178.6847 -59.6272 56.8937 57.094 178.7821 -64.6971 -59.5239 62.1641 178.685 60.198 178.6596 -60.906 -177.8888 -59.4272 61.0073 -61.2931 57.1685 177.6029 -179.6198 60.1587 -56.8596 58.1682 -62.0533 -179.0716 -60.9665 178.812 61.7937 179.9554 -0.0465 -0.003 179.9951 -179.9517 0.0439 0.0068 -179.9977 0.0002 179.9904 -179.9979 -0.0077 -179.9932 -0.9314 0.0048 179.0666 -0.0082 -179.9996 179.9962 0.0048 179.9959 -15.7292 -0.0087 164.2662 -179.9984 -0.0032 0.0112 -179.9936 -179.9905 0.1565 0.001 -179.852 -179.9595 -0.005 0.959 -179.0865 0.0066 177.1761 -167.6533 9.5163 -0.0117 179.9876 179.9931 -0.0077 179.9629 -0.0363 0.0083 -179.9909 -0.003 -179.3366 179.8516 0.518 -0.0008 179.3316 -177.1898 2.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15802 LenP2D= 48710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.14D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00157 0.00361 0.00442 0.00542 0.00751 0.00910 0.01076 0.01427 0.01498 0.01852 0.01959 0.01984 0.02072 0.02078 0.02109 0.02133 0.02140 0.02153 0.02158 0.02161 0.02173 0.02179 0.02191 0.02198 0.02208 0.02213 0.02221 0.02296 0.02448 0.02894 0.03564 0.03672 0.04402 0.04814 0.04839 0.04939 0.05590 0.05729 0.07062 0.07073 0.07489 0.07553 0.08264 0.08548 0.09105 0.09525 0.09889 0.12257 0.12457 0.12882 0.13046 0.14913 0.15770 0.15926 0.15946 0.15991 0.15999 0.16000 0.16012 0.16016 0.16036 0.16046 0.16144 0.16201 0.16234 0.17866 0.19054 0.21420 0.21885 0.22000 0.22263 0.22445 0.22568 0.23177 0.23560 0.23924 0.24502 0.24785 0.24893 0.24966 0.25051 0.25210 0.25713 0.26923 0.29309 0.29468 0.29924 0.33718 0.33916 0.33987 0.33991 0.34019 0.34036 0.34075 0.34102 0.34131 0.34159 0.34201 0.34265 0.34280 0.34465 0.34976 0.35002 0.35154 0.35206 0.35298 0.35387 0.35647 0.36446 0.36622 0.37642 0.38590 0.40053 0.41258 0.41347 0.41979 0.42125 0.42581 0.43638 0.44601 0.44997 0.45576 0.45709 0.45991 0.46523 0.46941 0.47033 0.47070 0.48845 0.53654 0.54863 0.79002 0.81468 0.86222 RFO step: Lambda=-1.53303852D-08. 1 2 3 0.00183260 0.00000200 0.00000000 0.00000052 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.44656 2.45356 2.79525 2.60828 1.93028 2.79804 2.79303 2.79113 2.57603 2.60076 2.78095 2.92163 2.91885 2.09355 2.10004 2.91614 2.09138 2.09309 2.09631 2.08840 2.75074 2.73120 2.09382 2.12504 2.75977 2.69181 2.76024 2.72046 2.72692 2.71549 2.63970 2.07017 2.63539 2.06165 2.61913 2.06671 2.70596 2.63114 2.06735 2.08717 2.11732 2.08739 2.11861 2.08682 2.08467 2.06434 2.70613 2.06951 2.07003 2.26623 1.97234 2.02032 1.95639 1.97822 1.94851 2.04705 2.15690 2.05796 2.06833 1.98647 1.91235 1.92239 1.87930 1.90964 1.84813 1.95167 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-0.00046 -0.00030 -0.00029 -0.00013 0.00006 0.00002 0.00008 0.00005 -0.00014 -0.00010 -0.00019 -0.00015 2.44655 2.45356 2.79524 2.60823 1.93027 2.79795 2.79299 2.79109 2.57598 2.60074 2.78093 2.92162 2.91876 2.09355 2.10001 2.91616 2.09139 2.09308 2.09630 2.08842 2.75079 2.73123 2.09383 2.12506 2.75976 2.69177 2.76028 2.72043 2.72690 2.71544 2.63972 2.07018 2.63539 2.06161 2.61914 2.06671 2.70591 2.63114 2.06735 2.08717 2.11733 2.08738 2.11860 2.08681 2.08467 2.06433 2.70606 2.06950 2.07003 2.26643 1.97223 2.02022 1.95636 1.97827 1.94862 2.04706 2.15687 2.05796 2.06835 1.98660 1.91225 1.92240 1.87922 1.90965 1.84815 1.95153 1.93945 1.89568 1.88601 1.92820 1.86105 1.92408 1.93278 1.90468 1.90636 1.91251 1.88290 2.06466 2.16505 2.05347 1.97453 1.87486 1.95051 1.89247 1.90596 1.86092 2.06940 2.14788 2.06570 2.05675 2.17102 2.05438 2.16084 2.04881 2.07344 2.17165 2.03321 2.07802 2.10261 2.15937 2.02118 2.12118 2.09731 2.06355 2.12813 2.03088 2.12418 2.06828 2.08277 2.13212 2.11645 2.03488 2.13153 1.91504 1.98139 1.91256 1.88683 1.88271 1.88254 1.97272 1.90849 1.93079 1.88490 1.88768 1.87628 2.06420 2.13871 2.08026 2.10059 2.09093 2.09158 2.09198 2.09943 2.09145 -2.52537 1.64608 -0.42409 0.36736 -1.74437 2.46864 2.73964 -0.40173 -0.14749 2.99431 -2.84359 -0.75567 1.27971 1.21423 -2.98103 -0.94565 0.99246 -1.12072 3.05658 -3.04962 1.12039 -0.98549 1.07476 -3.10817 -1.04496 -1.15464 0.94562 3.00883 -0.06604 3.09050 0.02381 -3.09124 -3.13698 0.00107 0.00662 -3.13851 -3.13972 -1.03070 1.01119 1.03856 -3.13561 -1.09372 -0.98772 1.12130 -3.12000 1.18084 -2.97490 -0.91572 -2.97901 -0.85156 1.20762 -0.97808 1.14936 -3.07464 3.07595 0.99817 -1.02309 0.93615 -1.14163 3.12030 -1.09370 3.11170 1.09045 -3.05255 0.06716 0.08884 -3.07463 3.01566 -0.17591 -0.12572 2.96589 0.00945 3.13589 -3.11132 0.01513 -3.13998 0.00921 -0.02022 3.12897 0.07368 -3.09508 -3.02133 0.09309 3.12757 -0.06632 -0.06394 3.02536 3.12507 -0.01838 -0.00235 3.13739 3.06057 -0.05379 -0.05598 3.11285 -3.13254 0.01269 0.00203 -3.13592 -0.00500 3.12345 -3.09528 0.03318 -0.00558 3.13868 3.13797 -0.00095 -3.13736 0.00165 0.00056 3.13958 -0.01404 -3.12828 3.09879 -0.01545 0.04555 -3.12327 -3.08291 0.03147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007098 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.120293e-08 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 24 24 25 6 6 9 10 34 11 21 22 14 15 19 8 9 26 27 11 28 29 30 31 12 13 32 33 14 16 15 17 18 20 19 35 24 36 23 37 23 25 38 39 40 41 42 43 44 45 25 46 47 1.2947 1.2984 1.4792 1.3802 1.0215 1.4807 1.478 1.477 1.3632 1.3763 1.4716 1.5461 1.5446 1.1079 1.1113 1.5432 1.1067 1.1076 1.1093 1.1051 1.4556 1.4453 1.108 1.1245 1.4604 1.4244 1.4607 1.4396 1.443 1.437 1.3969 1.0955 1.3946 1.091 1.386 1.0937 1.4319 1.3923 1.094 1.1045 1.1204 1.1046 1.1211 1.1043 1.1032 1.0924 1.432 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 11 11 21 14 1 1 2 8 8 8 9 9 26 7 7 7 11 11 28 3 3 3 7 7 30 3 3 12 4 4 4 8 8 32 10 10 14 10 10 15 5 5 12 5 5 13 12 12 19 13 13 24 14 14 23 6 6 16 15 15 25 4 4 4 39 39 40 4 4 4 42 42 43 18 18 19 17 17 25 20 20 24 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 10 34 34 21 22 22 15 2 19 19 9 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 12 13 13 8 32 33 32 33 33 14 16 16 15 17 17 12 18 18 13 20 20 19 35 35 24 36 36 23 37 37 16 23 23 25 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 25 46 46 24 47 47 129.8451 113.0069 115.756 112.0932 113.3439 111.6413 117.2873 123.5812 117.9123 118.5064 113.8162 109.5698 110.1448 107.6761 109.4146 105.8898 111.8223 111.1152 108.6128 108.0624 110.4752 106.631 110.243 110.7438 109.1243 109.2282 109.5781 107.8821 118.3035 124.0395 117.657 113.129 107.4223 111.7554 108.4312 109.2063 106.6232 118.5682 123.0641 118.356 117.8458 124.3847 117.7101 123.8072 117.3869 118.8004 124.4251 116.4956 119.0621 120.4693 123.7181 115.8114 121.5316 120.1658 118.237 121.9313 116.3622 121.7064 118.5033 119.334 122.1623 121.2612 116.5919 122.1276 109.7238 113.5231 109.5806 108.1099 107.871 107.863 113.0274 109.349 110.6263 107.997 108.156 107.5027 118.2709 122.5386 119.1903 120.356 119.8027 119.837 119.8622 120.2895 119.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 34 34 34 9 9 34 34 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 15 15 14 14 1 1 2 2 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 3 3 13 13 3 3 12 12 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 5 5 12 12 5 5 13 13 12 12 35 35 13 13 36 36 14 14 37 37 6 6 16 16 15 15 38 38 17 17 46 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 14 14 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 7 30 31 7 30 31 12 13 12 13 8 32 33 8 32 33 39 40 41 39 40 41 42 43 44 42 43 44 12 18 13 20 16 23 16 23 11 28 29 11 28 29 11 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 14 16 14 16 15 17 15 17 5 18 5 18 19 35 19 35 5 20 5 20 24 36 24 36 23 37 23 37 25 38 25 38 6 23 6 23 25 46 25 46 19 45 19 45 18 45 18 45 24 47 24 47 20 47 20 -144.5868 94.4145 -24.1962 21.1611 -99.8376 141.5517 156.8724 -23.1212 -8.5553 171.4511 -162.9029 -43.2748 73.3442 69.6023 -170.7696 -54.1506 56.8506 -64.2274 175.1147 -174.7505 64.1716 -56.4863 61.6036 -178.0603 -59.8467 -66.1266 54.2095 172.4231 -3.7856 177.0784 1.3351 -177.1352 -179.7368 0.0511 0.3875 -179.8246 -179.846 -59.0052 57.9824 59.5463 -179.6128 -62.6252 -56.5521 64.2888 -178.7237 67.6629 -170.4371 -52.4544 -170.673 -48.773 69.2096 -56.0279 65.8721 -176.1453 176.2553 57.2079 -58.6035 53.6565 -65.3908 178.7977 -62.6464 178.3063 62.4948 -174.9585 3.7809 5.0355 -176.225 172.8175 -10.0573 -7.1761 169.949 0.585 179.7096 -178.2146 0.91 -179.9349 0.4724 -1.193 179.2144 4.2376 -177.3286 -173.0827 5.3511 179.1947 -3.8037 -3.6766 173.3251 179.0236 -1.0755 -0.1572 179.7437 175.3398 -3.0983 -3.2168 178.3452 -179.4865 0.7319 0.1371 -179.6445 -0.2861 178.9583 -177.3436 1.9008 -0.3267 179.8355 179.7777 -0.0601 -179.7313 0.1121 0.0485 179.8919 -0.8076 -179.2387 177.5431 -0.888 2.6174 -178.9442 -176.6267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195257 0.000000 6.326995 4.903207 0.000000 8.000320 6.254726 5.265171 0.000000 6.286021 6.299576 4.191208 8.434720 0.000000 1.254947 1.254921 5.108979 6.996822 5.588014 0.000000 7.948860 6.136752 2.429072 3.809620 6.406223 6.705982 0.000000 7.395155 5.631569 2.962986 2.451599 6.514453 6.212886 1.532372 0.000000 7.667610 6.121987 1.424313 4.997015 5.100276 6.437413 1.526189 2.545973 0.000000 5.992526 5.040057 1.421206 6.205027 2.770002 4.888304 3.725428 4.031482 2.495167 0.000000 8.138306 6.233974 4.374944 1.458086 8.008607 7.010764 2.524070 1.528471 3.894529 5.518813 0.000000 4.732885 4.137191 2.438975 6.574684 2.405935 3.727140 4.731931 4.727911 3.736119 1.398513 6.122383 0.000000 7.162123 6.395964 2.437976 7.084297 2.405886 6.135157 4.362594 4.830104 2.910012 1.398575 6.352939 2.429300 0.000000 4.970732 4.973795 3.707624 7.734858 1.346997 4.241266 6.000998 5.963563 4.878439 2.400414 7.384558 1.405184 2.764975 0.000000 7.243819 6.899192 3.706882 8.155705 1.346975 6.388044 5.725673 6.041665 4.303797 2.400349 7.569298 2.764920 1.405065 2.334236 0.000000 3.569175 2.732028 2.844486 6.138850 3.681391 2.438272 4.840036 4.628098 4.226509 2.450064 5.811049 1.405783 3.725559 2.439811 4.170126 0.000000 8.427500 7.446638 2.842622 7.191938 3.681456 7.338019 4.080362 4.836128 2.605383 2.450099 6.290308 3.725562 1.405851 4.170252 2.439865 4.899962 0.000000 4.124786 4.718116 4.837309 8.385452 2.373246 3.712877 7.088534 6.884864 6.102502 3.665334 8.204181 2.398523 4.157254 1.392321 3.607963 2.772219 5.562570 0.000000 2.305876 2.306018 4.236126 6.968475 4.168438 1.419621 6.159520 5.792474 5.613230 3.716167 6.849511 2.427317 4.856377 2.821648 4.996156 1.391694 6.133779 2.412384 0.000000 8.571381 8.291140 4.836185 9.160517 2.373227 7.757802 6.609322 7.022023 5.148999 3.665277 8.539728 4.157221 2.398383 3.607975 1.392343 5.562466 2.772216 4.746244 6.354991 0.000000 9.010404 7.216317 6.602523 1.463848 9.891429 8.072023 4.926365 3.759026 6.260176 7.618591 2.402449 7.980484 8.508116 9.162499 9.607796 7.451818 8.548419 9.765910 8.210250 10.600465 0.000000 8.451953 6.953994 5.540708 1.463996 8.190918 7.488373 4.250056 2.834358 5.185428 6.252633 2.402632 6.656141 6.926026 7.647590 7.874470 6.447025 6.996902 8.333160 7.269654 8.752359 2.402603 0.000000 2.728537 3.565995 5.059171 8.055491 3.658963 2.434867 7.166448 6.822873 6.418439 4.184967 7.981353 2.786701 5.026800 2.435581 4.769713 2.402099 6.408965 1.397056 1.388978 6.012354 9.346331 8.172964 0.000000 9.588798 8.754655 4.234261 8.332241 4.168408 8.556394 5.279009 6.039834 3.879037 3.716154 7.452303 4.856329 2.427267 4.996192 2.821640 6.133721 1.391690 6.355001 7.282930 2.412310 9.668931 7.989758 7.375820 0.000000 9.651306 9.125845 5.057709 9.248554 3.659016 8.738702 6.433886 7.031943 4.991171 4.185047 8.498945 5.026868 2.786717 4.769828 2.435697 6.408989 2.402205 6.012436 7.375916 1.397075 10.637505 8.813033 7.205087 1.388999 0.000000 9.039081 7.215853 3.364314 4.089943 7.164419 7.798806 1.097300 2.163310 2.150586 4.577082 2.739702 5.694854 4.974386 6.899220 6.341290 5.906553 4.402394 8.049313 7.235971 7.054894 5.030130 4.416830 8.204957 5.414103 6.672476 0.000000 7.784618 5.828415 2.696646 4.096706 6.877750 6.538705 1.097764 2.155885 2.157257 4.112106 2.749950 4.990943 4.918686 6.342016 6.287427 4.880302 4.729824 7.345544 6.154221 7.249534 5.052710 4.852054 7.277066 5.977090 7.129572 1.762923 0.000000 6.303828 4.564049 2.650075 2.685523 5.998191 5.130694 2.173158 1.096716 2.800537 3.591741 2.158284 4.002880 4.626035 5.267304 5.736759 3.688396 4.944595 6.051176 4.772081 6.864513 4.054539 3.168359 5.855300 6.236340 7.087486 3.075791 2.509760 0.000000 7.792612 6.235354 3.259285 2.739776 6.262029 6.651154 2.120076 1.094805 2.716147 4.046931 2.184556 4.798749 4.607370 5.872501 5.723280 4.931278 4.548141 6.845453 6.078079 6.583538 4.093840 2.516220 6.943937 5.616515 6.548225 2.475086 3.032337 1.768885 0.000000 8.336184 6.765128 2.080113 5.839838 5.552748 7.104323 2.074542 3.430731 1.095907 3.062876 4.597922 4.356800 3.254089 5.441473 4.641583 4.894812 2.651378 6.701520 6.281730 5.339594 6.999787 6.118422 7.066546 3.781238 5.004348 2.378149 2.370200 3.754709 3.685334 0.000000 8.121252 6.721512 2.119054 5.005079 4.976268 6.929647 2.046339 2.667870 1.095889 2.725592 4.055060 3.987139 2.776288 4.943851 4.070865 4.665673 2.291134 6.213408 6.008352 4.754516 6.311028 4.880685 6.672009 3.398161 4.497364 2.357270 2.981881 3.069670 2.378033 1.858370 0.000000 7.966220 5.919485 4.521204 2.098065 8.380909 6.839236 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285048 0.000000 6.431775 4.952514 0.000000 7.948523 6.297440 5.446638 0.000000 6.357735 6.394458 4.294460 8.410450 0.000000 1.294664 1.298369 5.179301 6.971014 5.660125 0.000000 7.851233 5.954650 2.480883 3.886078 6.561797 6.578787 0.000000 7.454128 5.695791 3.101721 2.523629 6.575457 6.261882 1.546062 0.000000 7.765016 6.115945 1.479183 5.110880 5.374976 6.494277 1.544589 2.589335 0.000000 6.135939 5.123185 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3.763012 7.125561 6.916050 6.304406 3.820809 8.109013 2.499127 4.269545 1.443026 3.651369 2.832230 5.693476 0.000000 2.371828 2.382267 4.284152 6.934201 4.188679 1.471614 6.072881 5.827545 5.691346 3.800266 6.726703 2.449126 4.928230 2.827670 5.018396 1.396869 6.271885 2.418966 0.000000 8.673516 8.418140 4.984333 9.298874 2.392398 7.861714 6.952253 7.202747 5.535065 3.801024 8.737835 4.244570 2.497509 3.635307 1.436973 5.663797 2.830617 4.787868 6.404959 0.000000 8.445828 6.752014 6.657012 1.478010 9.721091 7.567389 4.987193 3.819489 6.346328 7.576503 2.454192 7.761085 8.638234 8.895922 9.598251 7.158487 9.076581 9.389236 7.788998 10.722835 0.000000 8.904677 7.449682 6.049305 1.477003 8.618993 7.959980 4.523353 3.106671 5.562723 6.752456 2.471240 7.133844 7.496886 8.082628 8.348803 6.959861 7.820650 8.761213 7.742660 9.267025 2.444631 0.000000 2.781130 3.675358 5.163148 7.988322 3.681478 2.506144 7.160392 6.872236 6.586656 4.336344 7.874153 2.881502 5.139907 2.473642 4.811417 2.476123 6.562508 1.385986 1.431931 6.058424 8.914070 8.629376 0.000000 9.753826 8.929582 4.427465 8.839862 4.221775 8.713966 5.855015 6.485459 4.369664 3.818643 7.989800 4.947997 2.473302 5.046662 2.851158 6.275643 1.394590 6.439771 7.384740 2.444352 10.255031 8.803229 7.480102 0.000000 9.776552 9.279265 5.245240 9.575197 3.680794 8.866192 6.924093 7.352138 5.455026 4.315034 8.884305 5.118555 2.871180 4.800258 2.465776 6.532506 2.452369 6.060384 7.446496 1.392340 11.018403 9.471133 7.266521 1.432023 0.000000 8.944611 7.004256 3.414191 4.195953 7.427306 7.672614 1.107857 2.182908 2.156908 4.657631 2.798219 5.731496 5.283591 7.025296 6.668950 5.868549 5.022634 8.163628 7.178454 7.541909 5.202205 4.667320 8.251166 6.145435 7.327315 0.000000 7.471201 5.412713 2.698777 4.153022 6.944952 6.194849 1.111296 2.192879 2.182169 4.064915 2.784830 4.839767 5.087746 6.265803 6.437354 4.637445 5.208092 7.235166 5.880755 7.551252 5.017164 5.080316 7.098276 6.526694 7.595749 1.771010 0.000000 6.396748 4.751767 2.802983 2.711751 5.901616 5.229607 2.201795 1.106710 2.856060 3.601142 2.159900 3.962980 4.676564 5.170745 5.677469 3.752562 5.255813 5.971667 4.798960 6.858543 3.983790 3.427462 5.841511 6.505532 7.213206 3.110288 2.576218 0.000000 8.088991 6.518514 3.484327 2.818435 6.475619 6.933418 2.170310 1.107615 2.809410 4.257159 2.191786 5.022114 4.885447 6.083617 5.944414 5.208349 5.057263 7.088137 6.339582 6.852311 4.243853 2.834516 7.219481 6.109781 6.926005 2.517885 3.096612 1.775751 0.000000 8.453528 6.759594 2.140314 6.010751 5.879487 7.175915 2.178285 3.527295 1.109319 3.156961 4.730576 4.476571 3.507431 5.658506 4.967472 4.987301 3.061522 6.945475 6.381803 5.776868 7.162418 6.486467 7.268124 4.256030 5.501337 2.408298 2.548217 3.893767 3.766274 0.000000 8.288497 6.814188 2.116700 5.223525 5.174468 7.059611 2.179694 2.781618 1.105134 2.761068 4.227693 4.075109 2.935203 5.085337 4.258184 4.777717 2.674149 6.400871 6.125938 5.026412 6.577188 5.378877 6.854933 3.797210 4.848865 2.546854 3.094913 3.110428 2.547357 1.790192 0.000000 7.583010 5.542841 4.575124 2.098198 8.291751 6.464570 2.760920 2.165681 4.208898 5.728117 1.108003 6.129641 6.852109 7.465877 8.015032 5.593198 7.182125 8.166754 6.517412 9.183347 2.548294 3.396405 7.780872 8.459145 9.380692 3.103867 2.524242 2.508642 3.092691 4.880421 4.733393 0.000000 9.075813 7.137921 5.077454 2.165914 8.754782 7.930551 2.790851 2.188064 4.237558 6.214239 1.124525 6.907006 7.051181 8.167306 8.256617 6.696449 7.097902 9.051842 7.753943 9.229748 2.857510 2.726673 8.893763 8.217217 9.216228 2.565551 3.107662 3.091848 2.545406 4.845960 4.437632 1.790284 0.000000 5.751526 4.069565 1.021463 5.110066 4.801452 4.465852 2.502924 3.005833 2.100580 2.042975 4.178091 2.545316 3.375384 3.996341 4.531409 2.448299 4.037341 4.948971 3.802949 5.826392 6.180475 5.934507 4.899040 5.427135 6.197077 3.549958 2.345929 2.538409 3.669333 2.729912 2.920901 4.045983 4.888096 0.000000 3.881836 2.333013 2.648111 5.535240 4.698888 2.594359 4.111189 4.100304 3.923527 2.843538 4.998099 2.227463 4.267488 3.500845 4.968254 1.095488 5.332896 3.923961 2.117526 6.396147 6.423446 6.491507 3.432475 6.647454 7.109216 5.206556 3.792494 3.216223 4.808311 4.589079 4.584753 4.701283 5.943775 1.871566 0.000000 8.892278 7.642673 2.781313 7.352396 4.684922 7.710303 3.930471 4.858393 2.429659 2.816003 6.296116 4.237439 2.200255 4.948165 3.478194 5.275081 1.090976 6.374674 6.585416 3.919663 8.675513 7.551836 7.082925 2.138874 3.429858 4.211834 4.503422 5.008234 4.722771 2.127508 2.181721 6.634339 6.485148 3.751859 5.319174 0.000000 4.860456 5.791078 5.876192 9.213856 2.566168 4.671004 8.096543 7.863356 7.201056 4.667970 9.082562 3.469108 4.854016 2.163322 3.937475 3.925028 6.228731 1.093654 3.430336 4.816326 10.327233 9.578642 2.170331 6.777972 6.173530 9.108633 8.264733 6.936040 7.944688 7.817944 7.198582 9.194247 10.013049 5.979516 5.017446 7.024546 0.000000 8.892088 8.906558 5.911910 10.052135 2.553972 8.212824 7.934348 8.078416 6.555613 4.647137 9.596273 4.824477 3.468957 3.913644 2.160813 6.198458 3.923928 4.810521 6.741213 1.093995 11.469933 9.979867 6.166284 3.452605 2.180722 8.562296 8.521718 7.654605 7.708556 6.844020 6.043087 10.048938 10.138354 6.689984 7.041209 5.012802 4.589797 0.000000 7.877182 6.080719 6.545475 2.122790 9.735008 7.015490 4.997239 4.010916 6.374491 7.512526 2.683279 7.601333 8.693650 8.797599 9.679133 6.834301 9.198328 9.217321 7.401040 10.887872 1.104481 3.398057 8.614834 10.452997 11.235389 5.315233 4.786461 4.041294 4.676542 7.138468 6.778390 2.300379 3.229123 5.923920 6.005684 8.769676 10.200327 11.642896 0.000000 9.494424 7.710446 7.258052 2.182154 10.542454 8.579977 5.300457 4.300247 6.745721 8.271200 2.805845 8.598051 9.268691 9.776359 10.308672 8.061888 9.559088 10.356637 8.778519 11.376382 1.120439 2.794944 9.928798 10.703117 11.555475 5.284418 5.348061 4.703958 4.652000 7.460218 6.957568 2.936816 2.758658 6.836701 7.284236 9.065602 11.303204 12.171940 1.801276 0.000000 8.560905 7.086175 7.391138 2.121069 10.094561 7.808341 5.912876 4.614390 7.183893 8.183744 3.405148 8.237115 9.232179 9.260715 10.074378 7.603985 9.761110 9.634937 8.085092 11.191389 1.104601 2.667612 9.120174 10.906058 11.567713 6.185545 5.992377 4.627085 4.913053 8.067255 7.336535 3.569250 3.854846 6.918531 6.959472 9.450942 10.518822 11.865564 1.785722 1.798555 0.000000 9.935576 8.374399 6.620103 2.175761 9.410021 8.950042 4.790463 3.587854 5.905866 7.420095 2.799982 7.957410 8.077305 8.947562 9.011208 7.849732 8.220169 9.717486 8.718633 9.847459 2.803452 1.121122 9.634894 9.144518 9.908094 4.670406 5.384113 4.173337 3.240091 6.713714 5.684281 3.744742 2.582577 6.566995 7.330736 7.851892 10.539348 10.609876 3.821462 2.691586 3.134256 0.000000 9.032820 7.764248 6.878804 2.117029 9.089060 8.208695 5.542625 4.065609 6.529035 7.466201 3.415832 7.687848 8.219231 8.527880 8.942915 7.447441 8.648772 9.067720 8.069824 9.859686 2.645960 1.104298 8.878524 9.600845 10.157549 5.753539 6.051469 4.184442 3.798704 7.496488 6.320402 4.204629 3.750602 6.722743 7.044419 8.468073 9.832062 10.489053 3.641256 3.083531 2.388676 1.800396 0.000000 8.700430 7.357801 5.456056 2.132243 7.739381 7.728252 4.203156 2.782178 4.984144 6.020068 2.741877 6.461409 6.632219 7.319690 7.421887 6.476887 6.947524 8.075276 7.316365 8.271790 3.402474 1.103161 8.093873 7.861233 8.468275 4.416847 4.935708 3.054096 2.187999 5.953783 4.635184 3.769475 3.066054 5.495099 6.141973 6.767384 8.842722 8.968077 4.231305 3.828524 3.648228 1.801291 1.780224 0.000000 2.439664 3.995963 6.223522 8.690792 4.574487 2.705760 8.145779 7.785990 7.644767 5.428265 8.687795 3.973041 6.210095 3.477571 5.790133 3.449362 7.635748 2.177846 2.183934 6.964846 9.515977 9.350820 1.092401 8.514367 8.223117 9.245249 8.036175 6.723182 8.153255 8.332833 7.923874 8.550068 9.742292 5.896859 4.298579 8.171545 2.548360 6.958617 9.175344 10.567781 9.633287 10.393399 9.504814 8.868963 0.000000 10.740525 9.796680 5.101408 9.331459 5.314347 9.663599 6.201681 6.956562 4.775013 4.707386 8.400807 5.932223 3.462079 6.120024 3.945485 7.209929 2.159248 7.520764 8.374026 3.432249 10.728468 9.244622 8.534602 1.095136 2.193294 6.307340 6.894781 7.129802 6.544177 4.470569 4.185199 8.891861 8.489545 6.104733 7.486061 2.455280 7.867296 4.358298 10.958857 11.077713 11.429982 9.464434 10.095063 8.325135 9.577776 0.000000 10.779404 10.354842 6.319998 10.518666 4.553134 9.906574 7.900642 8.327193 6.444011 5.410287 9.845801 6.183131 3.966460 5.762446 3.459191 7.602550 3.439391 6.946113 8.471919 2.162651 11.974712 10.325077 8.205933 2.193445 1.095414 8.228139 8.606304 8.232842 7.832654 6.432221 5.782000 10.384919 10.124527 7.281922 8.200246 4.323454 6.939159 2.526743 12.236304 12.481802 12.509237 10.715211 10.994787 9.296897 9.121650 2.521955 0.000000 0.2014620 0.1480048 0.0952592 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15647 LenP2D= 47879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.55935928599 -1104.66286580041 -0.103506514421 -1103.09094926237 1.571916538040 -1104.49201568584 -1.401066423472 -1103.45123564086 1.040780044975 -1105.04933011946 -1.598094478592 -1105.02261726304 0.026712856418 -1103.48356053769 1.539056725345 -1103.48362833393 -0.000067796235 -1099.37130607900 4.112322254924 -1104.19352077135 -4.822214692347 -1097.83230029782 6.361220473528 -1104.75050927464 -6.918208976817 -1104.95997972992 -0.209470455280 -1104.99361807471 -0.033638344795 -1105.04287561019 -0.049257535474 -1105.07738904788 -0.034513437697 -1105.08485868339 -0.007469635502 -1105.08546593418 -0.000607250788 -1105.08563683992 -0.000170905744 -1105.08563664038 0.000000199541 -1105.08564163287 -0.000004992492 -1105.08564298051 -0.000001347639 -1105.08564340191 -0.000000421405 -1105.08564348613 -0.000000084212 -1105.08564350265 -0.000000016523 -1105.08564350323 -0.000000000581 -1105.08564350336 -0.000000000134 -1105.08564350331 0.000000000055 -1105.08564350 29 1.101861375495e+03 -6.794748255016e+03 2.477308461655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -5.61996168e-01 3.17966124e+00 -5.01216271e-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 8 8 7 7 7 7 6 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 0.019598035 -0.046336320 0.017339398 -0.045788493 0.016737824 -0.027423452 0.043019161 -0.013934750 0.024783621 -0.004513095 -0.006837555 0.005087412 0.030195490 -0.014373003 0.018197285 0.001524770 0.003589291 0.000908853 -0.010769685 -0.014340915 -0.003617831 0.001748546 0.007462183 -0.010863368 -0.049469819 0.007403104 -0.012008794 -0.051755380 0.013060169 -0.035309696 0.013634234 -0.009751136 0.001145657 -0.021429881 -0.013357413 -0.013497351 -0.027226450 0.010128590 -0.010056218 0.016460931 0.018861532 0.004863541 0.001118168 -0.010617478 0.007651297 -0.009723450 -0.005525850 -0.003468828 0.032316635 0.044141167 -0.009455521 0.004093836 -0.040926052 0.008570033 -0.001159527 0.027298360 -0.005688880 0.028315105 0.028199008 0.010462129 -0.002284502 -0.011096212 -0.000731398 -0.000198049 -0.012223091 0.012897176 0.038354015 -0.001220254 0.020538589 -0.010003805 0.002075119 -0.005492774 0.022704369 -0.008876690 0.017252913 -0.000990527 0.006296492 -0.001303616 -0.003742259 -0.002396100 -0.008675517 0.000560283 -0.005529386 0.002000427 0.000010220 0.001487121 0.007625810 0.008326779 0.012871746 0.000187186 0.012786713 0.000302311 -0.001519480 -0.002905207 -0.003743077 -0.005028191 -0.004649091 0.016124044 -0.001596754 -0.005542038 -0.005180727 -0.001357800 -0.005695860 -0.003072226 -0.001071150 -0.011923161 -0.010937088 -0.003665416 0.003580749 0.003163943 0.001349452 0.002215786 -0.005398518 0.001583109 -0.000373797 -0.001681675 -0.006198054 -0.007927386 0.013266037 -0.000097132 -0.001396093 -0.002206786 0.005225101 -0.000534148 0.015217890 0.000782467 -0.005589269 -0.002509424 0.002010869 0.005921218 0.000991102 -0.001387413 -0.003658712 -0.005371482 -0.001094160 -0.002584960 0.005097130 -0.002414174 0.005349602 0.003669045 0.002560644 0.051755380 0.015367465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.14685596031 -1105.14687737388 -0.000021413565 -1105.14687656426 0.000000809615 -1105.14687752410 -0.000000959831 -1105.14687754601 -0.000000021920 -1105.14687755388 -0.000000007864 -1105.14687756210 -0.000000008225 -1105.14687756274 -0.000000000632 -1105.14687756279 -0.000000000054 -1105.14687756276 0.000000000033 -1105.14687756 10 1.099768785968e+03 -6.700762911099e+03 2.431656070751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788368 -18.786927 -14.198610 -14.054534 -13.993298 -13.992791 -9.991777 -9.969333 -9.963715 -9.956411 -9.953241 -9.943412 -9.942406 -9.939266 -9.927873 -9.927381 -9.925647 -9.925450 -9.922324 -9.920799 -9.920149 -9.913311 -9.913171 -9.912313 -9.907605 -1.094892 -0.939435 -0.899264 -0.869278 -0.839335 -0.807113 -0.781511 -0.757998 -0.726444 -0.719211 -0.703641 -0.682401 -0.673012 -0.642063 -0.638886 -0.614559 -0.598268 -0.579711 -0.561794 -0.560247 -0.545312 -0.523224 -0.520546 -0.496906 -0.491818 -0.463252 -0.459399 -0.456712 -0.448222 -0.439732 -0.438071 -0.429409 -0.427971 -0.421454 -0.417672 -0.403345 -0.399818 -0.397391 -0.394185 -0.387094 -0.384931 -0.374751 -0.366514 -0.351187 -0.348440 -0.342768 -0.339130 -0.335359 -0.327345 -0.326002 -0.323314 -0.318558 -0.311904 -0.305188 -0.299891 -0.297646 -0.258160 -0.249072 -0.247134 -0.243008 -0.242021 -0.227812 -0.210346 -0.188130 -0.164220 -0.131676 -0.100343 -0.058185 -0.045899 -0.016793 0.006780 0.024863 0.055776 0.064536 0.072368 0.074852 0.080473 0.085160 0.093386 0.099025 0.102701 0.109834 0.117250 0.119599 0.125893 0.126799 0.130020 0.131254 0.137097 0.140277 0.144645 0.150894 0.156242 0.160199 0.164848 0.166546 0.172140 0.181152 0.182465 0.183394 0.190224 0.192852 0.197514 0.200146 0.205745 0.210737 0.215275 0.219769 0.221844 0.225599 0.236492 0.239172 0.241382 0.245115 0.254683 0.260904 0.263507 0.268642 0.274298 0.281812 0.285679 0.288300 0.292627 0.300461 0.303839 0.309118 0.314263 0.321663 0.322121 0.331107 0.333899 0.339333 0.341016 0.346014 0.350894 0.357211 0.359437 0.360821 0.363925 0.368216 0.373056 0.375051 0.381898 0.384308 0.390396 0.393418 0.394991 0.404836 0.409573 0.412846 0.416294 0.421116 0.437391 0.445023 0.445844 0.461821 0.471273 0.472129 0.475897 0.481237 0.485754 0.493493 0.501083 0.512341 0.526042 0.537135 0.547459 0.561524 0.563872 0.568582 0.580296 0.595940 0.603550 0.607747 0.612596 0.624501 0.637942 0.650218 0.668123 0.670087 0.677578 0.686961 0.695312 0.707543 0.713565 0.736177 0.743734 0.768416 0.781561 0.792015 0.799269 0.819123 0.838190 0.842823 0.848687 0.861292 0.883750 0.905832 0.907542 0.918488 0.929213 0.939644 0.944491 0.954907 0.959239 0.981816 0.986116 0.997041 1.006312 1.013414 1.020832 1.025164 1.033924 1.056704 1.058342 1.075586 1.098380 1.102308 1.119379 1.125217 1.134744 1.141334 1.153672 1.166790 1.190592 1.196649 1.214534 1.218694 1.224268 1.232195 1.247047 1.278161 1.304950 1.358747 1.366529 1.378572 1.421682 1.433376 1.461751 1.511744 1.518193 1.542677 1.568251 1.764540 22.243041 22.437374 22.475664 22.509051 22.535873 22.558407 22.560729 22.578013 22.591062 22.597058 22.627545 22.634257 22.658643 22.671410 22.673880 22.710960 22.741886 22.768672 22.775144 31.358960 31.506784 31.527359 31.583710 41.460742 41.569638 29.116953 29.117096 22.046891 22.045638 22.050107 22.045112 15.955269 15.953583 15.958513 15.953370 15.953721 15.952457 15.952794 15.953352 15.953979 15.958701 15.953993 15.957421 15.955541 15.955328 15.953797 15.953852 15.957715 15.957751 15.957412 2.485440 2.812804 1.804521 1.826728 1.743439 1.619330 1.605572 1.547723 1.719112 1.655236 1.613247 1.642801 1.644938 1.805566 1.418928 1.570214 1.617331 1.686425 1.463743 1.402835 1.643593 1.360909 1.409969 1.958997 1.411586 1.904414 1.333859 1.682600 1.681183 1.057917 1.184139 1.263988 1.357319 1.900347 1.397235 1.263223 1.127865 1.508205 1.224325 1.095736 1.379416 1.542921 1.228887 1.164818 1.057357 1.064882 1.358261 1.286992 1.254033 1.340693 1.272700 1.462739 1.281239 1.385341 1.163695 1.223133 2.193274 1.413171 2.370628 1.333285 1.353251 2.558781 1.932801 1.581407 1.656999 2.235303 1.762391 1.569990 1.588011 1.670525 1.777581 1.368475 1.158860 1.173162 2.321431 1.720632 1.832033 1.522032 1.199728 1.410167 1.312629 1.255815 1.297211 1.416518 1.267526 1.454137 1.258289 1.354261 1.475666 1.475595 1.233093 1.583251 1.560802 1.307463 1.431493 2.021848 1.303940 1.645123 1.260963 1.649885 1.491041 1.518017 1.764512 1.479511 1.599054 1.386496 1.624201 1.585968 1.574062 1.546830 1.303902 1.371853 1.339169 1.494941 1.535670 1.453727 1.465120 1.530006 1.880309 2.124496 1.446135 1.724068 1.354012 1.453943 1.831849 1.645423 1.582715 1.481835 1.411874 1.644277 1.551539 1.640703 1.677131 1.673573 1.833774 1.834508 1.986388 1.945294 1.990263 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13276 0.85883 0.99051 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0.27014 0.51199 0.28139 0.51123 0.26647 0.51483 0.27913 0.51530 0.25915 0.51224 0.24075 0.51578 0.27606 0.51008 0.32074 0.49956 0.18504 0.51072 0.24499 0.52176 0.22979 0.51093 0.21660 0.51190 0.21811 0.51359 0.25690 0.50897 0.30557 0.51294 0.26232 0.50814 0.30752 0.51293 0.26147 0.51545 0.25675 0.50679 0.20456 0.51582 0.25323 0.51518 0.24956 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 O O N N N N C 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 -0.215579 -0.234317 -0.406370 -0.081223 -0.038970 0.014058 -0.461100 -0.368632 -0.382357 0.309917 -0.331928 0.311943 0.218369 -0.139985 -0.077003 -0.495349 -0.297017 -0.273435 0.355416 -0.320971 -0.615837 -0.622965 -0.406051 -0.299733 -0.227012 0.218379 0.206619 0.222300 0.206037 0.225551 0.247016 0.208161 0.169179 0.315404 0.244284 0.248442 0.272470 0.269984 0.229507 0.185456 0.224746 0.184341 0.225596 0.227796 0.288653 0.230952 0.235256 0.00000 -7.65428271e-01 3.20019853e+00 -4.32133298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9455 8.1341 -1.0984 8.4353 -139.2098 -161.4441 -147.2776 -8.9270 0.8352 -8.9978 10.1007 -12.1336 2.0329 -8.9270 0.8352 -8.9978 0.0244 161.6934 3.9924 93.2093 25.6242 26.7727 7.2069 -8.8847 22.3016 8.7863 -8109.2550 -6314.4119 -999.9642 13.0263 72.6010 -121.2879 -242.5693 48.7518 -45.9089 -2200.5325 -1553.8342 -1117.1194 12.1559 33.3515 -57.3288 0 -1105.1468776 3.704E-9 7.042E-6 7.5096442,-9.021068,1.5114239,-6.6369716,0.6209538,-6.6896577 C01 [X(C19H22N4O2)] -0.7654283 3.2001985 -0.4321333 @ -0.000003606 0.000008872 0.000001584 0.000002407 -0.000005443 0.000008500 0.000014049 0.000005390 0.000010257 0.000006978 0.000003758 -0.000008497 -0.000010553 0.000000784 -0.000004558 0.000012827 -0.000000506 -0.000018538 0.000013504 -0.000007966 0.000012575 -0.000005608 0.000012670 -0.000007066 -0.000032116 -0.000013547 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-0.000003035 0.000005018 0.000003453 0.000006211 0.000000057 -0.000000422 0.000001082 0.000000125 0.000000200 -0.000001536 -0.000000152 -0.000000511 -0.000002996 -0.000000395 0.000001185 0.000000363 -0.000001903 0.000003562 -0.000003772 0.000000166 -0.000005179 -0.000000417 -0.000005456 0.000001912 -0.000007110 0.000003673 -0.000001805 0.000000834 -0.000001586 -0.000002993 0.000000060 0.000000291 0.000000452 0.000000232 -0.000001038 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146784 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11051.inp" -scrdir="/scratch/" chk=000146784-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 000146784 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000045 0.098598 0.024924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.116630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.1911742443 294 688 294 90 90 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 47 47 47 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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285048 0.000000 6.431775 4.952514 0.000000 7.948523 6.297439 5.446638 0.000000 6.357735 6.394458 4.294460 8.410450 0.000000 1.294664 1.298370 5.179301 6.971014 5.660124 0.000000 7.851233 5.954650 2.480883 3.886079 6.561796 6.578788 0.000000 7.454127 5.695790 3.101721 2.523628 6.575457 6.261881 1.546062 0.000000 7.765016 6.115944 1.479183 5.110881 5.374976 6.494277 1.544588 2.589335 0.000000 6.135939 5.123185 1.380244 6.298662 2.918632 4.997234 3.758263 4.099603 2.590225 0.000000 7.985675 6.099506 4.490580 1.480659 8.015017 6.863318 2.558396 1.543155 3.952710 5.556548 0.000000 4.819736 4.183629 2.434983 6.580713 2.491263 3.783608 4.711287 4.757737 3.836482 1.455629 6.069887 0.000000 7.299593 6.504281 2.495440 7.272891 2.510084 6.249385 4.588314 5.000438 3.172240 1.445287 6.531074 2.482093 0.000000 5.040596 5.045898 3.756915 7.684328 1.363178 4.299267 6.045029 5.986726 5.057881 2.506948 7.322610 1.460407 2.827116 0.000000 7.327395 6.984565 3.783950 8.219632 1.376264 6.461555 5.937859 6.143204 4.589557 2.488876 7.661053 2.807870 1.460657 2.339350 0.000000 3.627050 2.759239 2.888379 6.169679 3.751811 2.465531 4.772871 4.691855 4.303711 2.531872 5.744179 1.424446 3.813767 2.477474 4.228281 0.000000 8.632601 7.642607 3.038114 7.697150 3.773970 7.527196 4.603528 5.282898 3.082392 2.551740 6.795198 3.833861 1.439604 4.254264 2.482246 5.066452 0.000000 4.165654 4.800677 4.932514 8.297796 2.397978 3.763012 7.125561 6.916050 6.304407 3.820809 8.109013 2.499127 4.269545 1.443026 3.651369 2.832229 5.693475 0.000000 2.371828 2.382267 4.284152 6.934201 4.188679 1.471613 6.072882 5.827546 5.691347 3.800266 6.726703 2.449126 4.928230 2.827670 5.018396 1.396869 6.271885 2.418966 0.000000 8.673516 8.418140 4.984333 9.298874 2.392399 7.861714 6.952253 7.202748 5.535065 3.801025 8.737835 4.244570 2.497509 3.635308 1.436974 5.663797 2.830618 4.787868 6.404959 0.000000 8.445827 6.752013 6.657011 1.478010 9.721090 7.567388 4.987193 3.819488 6.346328 7.576503 2.454192 7.761084 8.638234 8.895922 9.598251 7.158487 9.076581 9.389236 7.788999 10.722835 0.000000 8.904677 7.449681 6.049305 1.477002 8.618993 7.959980 4.523353 3.106671 5.562722 6.752455 2.471239 7.133843 7.496886 8.082628 8.348803 6.959861 7.820649 8.761212 7.742660 9.267025 2.444632 0.000000 2.781130 3.675358 5.163148 7.988323 3.681478 2.506143 7.160392 6.872236 6.586657 4.336344 7.874153 2.881503 5.139907 2.473642 4.811417 2.476123 6.562508 1.385987 1.431931 6.058425 8.914070 8.629376 0.000000 9.753826 8.929582 4.427465 8.839862 4.221775 8.713966 5.855015 6.485459 4.369664 3.818643 7.989799 4.947997 2.473302 5.046662 2.851158 6.275643 1.394591 6.439771 7.384739 2.444352 10.255031 8.803229 7.480102 0.000000 9.776553 9.279265 5.245241 9.575197 3.680794 8.866192 6.924092 7.352139 5.455026 4.315034 8.884305 5.118556 2.871180 4.800259 2.465777 6.532506 2.452369 6.060385 7.446497 1.392341 11.018403 9.471133 7.266522 1.432023 0.000000 8.944612 7.004256 3.414192 4.195953 7.427306 7.672614 1.107857 2.182908 2.156909 4.657631 2.798219 5.731496 5.283592 7.025297 6.668951 5.868550 5.022634 8.163629 7.178455 7.541910 5.202204 4.667319 8.251167 6.145435 7.327315 0.000000 7.471201 5.412712 2.698777 4.153022 6.944952 6.194849 1.111296 2.192878 2.182169 4.064915 2.784830 4.839766 5.087747 6.265803 6.437354 4.637445 5.208091 7.235166 5.880755 7.551252 5.017163 5.080316 7.098276 6.526694 7.595749 1.771010 0.000000 6.396748 4.751767 2.802984 2.711750 5.901617 5.229607 2.201795 1.106710 2.856060 3.601143 2.159900 3.962980 4.676564 5.170746 5.677469 3.752563 5.255813 5.971667 4.798961 6.858544 3.983789 3.427461 5.841512 6.505532 7.213207 3.110288 2.576218 0.000000 8.088991 6.518513 3.484327 2.818436 6.475619 6.933418 2.170310 1.107616 2.809410 4.257159 2.191786 5.022114 4.885447 6.083618 5.944414 5.208350 5.057263 7.088137 6.339583 6.852311 4.243853 2.834515 7.219482 6.109781 6.926005 2.517885 3.096612 1.775750 0.000000 8.453528 6.759594 2.140314 6.010751 5.879486 7.175915 2.178285 3.527295 1.109319 3.156960 4.730576 4.476570 3.507431 5.658507 4.967471 4.987301 3.061521 6.945475 6.381803 5.776868 7.162418 6.486467 7.268125 4.256029 5.501337 2.408299 2.548218 3.893767 3.766274 0.000000 8.288497 6.814187 2.116700 5.223524 5.174468 7.059611 2.179693 2.781618 1.105134 2.761068 4.227693 4.075108 2.935204 5.085337 4.258184 4.777717 2.674149 6.400871 6.125938 5.026412 6.577188 5.378876 6.854933 3.797210 4.848865 2.546854 3.094912 3.110427 2.547356 1.790191 0.000000 7.583010 5.542840 4.575123 2.098198 8.291750 6.464570 2.760920 2.165680 4.208898 5.728117 1.108003 6.129640 6.852109 7.465877 8.015032 5.593198 7.182124 8.166754 6.517412 9.183347 2.548293 3.396405 7.780872 8.459144 9.380692 3.103866 2.524241 2.508641 3.092690 4.880421 4.733392 0.000000 9.075813 7.137920 5.077454 2.165915 8.754782 7.930551 2.790851 2.188064 4.237558 6.214239 1.124526 6.907006 7.051182 8.167307 8.256617 6.696450 7.097902 9.051842 7.753944 9.229748 2.857510 2.726673 8.893763 8.217217 9.216228 2.565550 3.107661 3.091847 2.545407 4.845960 4.437632 1.790283 0.000000 5.751527 4.069565 1.021462 5.110066 4.801452 4.465852 2.502923 3.005832 2.100579 2.042975 4.178090 2.545316 3.375384 3.996342 4.531409 2.448300 4.037341 4.948971 3.802950 5.826392 6.180474 5.934506 4.899041 5.427135 6.197077 3.549957 2.345928 2.538410 3.669333 2.729911 2.920900 4.045982 4.888095 0.000000 3.881836 2.333013 2.648110 5.535240 4.698887 2.594359 4.111189 4.100304 3.923527 2.843537 4.998098 2.227463 4.267488 3.500845 4.968254 1.095489 5.332896 3.923961 2.117526 6.396147 6.423445 6.491506 3.432475 6.647454 7.109216 5.206556 3.792494 3.216224 4.808311 4.589079 4.584753 4.701283 5.943775 1.871566 0.000000 8.892278 7.642673 2.781314 7.352396 4.684922 7.710303 3.930471 4.858394 2.429659 2.816003 6.296116 4.237439 2.200256 4.948166 3.478193 5.275081 1.090975 6.374673 6.585417 3.919663 8.675513 7.551836 7.082925 2.138873 3.429858 4.211835 4.503422 5.008234 4.722770 2.127508 2.181721 6.634338 6.485149 3.751858 5.319175 0.000000 4.860456 5.791078 5.876192 9.213856 2.566168 4.671003 8.096543 7.863356 7.201056 4.667970 9.082561 3.469109 4.854016 2.163321 3.937475 3.925027 6.228731 1.093654 3.430336 4.816326 10.327233 9.578642 2.170331 6.777972 6.173531 9.108634 8.264733 6.936041 7.944688 7.817944 7.198582 9.194247 10.013049 5.979517 5.017446 7.024546 0.000000 8.892088 8.906559 5.911910 10.052135 2.553973 8.212824 7.934348 8.078417 6.555613 4.647137 9.596273 4.824477 3.468956 3.913644 2.160813 6.198458 3.923928 4.810521 6.741213 1.093995 11.469932 9.979867 6.166285 3.452604 2.180722 8.562297 8.521718 7.654605 7.708556 6.844019 6.043087 10.048938 10.138354 6.689985 7.041209 5.012801 4.589798 0.000000 7.877182 6.080719 6.545476 2.122790 9.735008 7.015490 4.997240 4.010916 6.374491 7.512527 2.683280 7.601333 8.693650 8.797600 9.679134 6.834302 9.198328 9.217322 7.401041 10.887873 1.104480 3.398056 8.614835 10.452997 11.235389 5.315233 4.786461 4.041294 4.676543 7.138468 6.778390 2.300380 3.229123 5.923920 6.005684 8.769677 10.200327 11.642896 0.000000 9.494424 7.710446 7.258053 2.182154 10.542454 8.579977 5.300457 4.300247 6.745721 8.271201 2.805846 8.598050 9.268691 9.776359 10.308673 8.061889 9.559088 10.356637 8.778520 11.376383 1.120440 2.794944 9.928799 10.703117 11.555476 5.284418 5.348061 4.703957 4.652000 7.460218 6.957568 2.936817 2.758658 6.836701 7.284236 9.065603 11.303204 12.171940 1.801275 0.000000 8.560905 7.086175 7.391139 2.121070 10.094561 7.808341 5.912876 4.614390 7.183893 8.183744 3.405149 8.237115 9.232180 9.260716 10.074378 7.603986 9.761110 9.634937 8.085093 11.191390 1.104601 2.667612 9.120175 10.906058 11.567714 6.185545 5.992377 4.627085 4.913054 8.067255 7.336535 3.569251 3.854846 6.918532 6.959473 9.450943 10.518823 11.865565 1.785721 1.798555 0.000000 9.935576 8.374399 6.620104 2.175761 9.410022 8.950042 4.790463 3.587855 5.905867 7.420096 2.799982 7.957410 8.077306 8.947563 9.011209 7.849733 8.220170 9.717486 8.718634 9.847459 2.803452 1.121123 9.634895 9.144519 9.908095 4.670406 5.384113 4.173337 3.240092 6.713715 5.684282 3.744742 2.582577 6.566995 7.330737 7.851893 10.539348 10.609877 3.821462 2.691586 3.134256 0.000000 9.032820 7.764248 6.878804 2.117029 9.089060 8.208695 5.542625 4.065609 6.529035 7.466201 3.415832 7.687848 8.219231 8.527880 8.942915 7.447441 8.648771 9.067720 8.069824 9.859686 2.645960 1.104298 8.878525 9.600844 10.157549 5.753539 6.051469 4.184442 3.798704 7.496488 6.320402 4.204629 3.750603 6.722742 7.044419 8.468073 9.832062 10.489052 3.641256 3.083532 2.388677 1.800396 0.000000 8.700430 7.357801 5.456056 2.132243 7.739381 7.728251 4.203155 2.782178 4.984144 6.020068 2.741876 6.461408 6.632218 7.319690 7.421887 6.476887 6.947523 8.075276 7.316365 8.271790 3.402475 1.103161 8.093874 7.861233 8.468274 4.416847 4.935707 3.054095 2.187999 5.953782 4.635183 3.769475 3.066054 5.495098 6.141973 6.767384 8.842722 8.968076 4.231305 3.828525 3.648229 1.801292 1.780224 0.000000 2.439664 3.995963 6.223521 8.690792 4.574487 2.705759 8.145779 7.785989 7.644767 5.428264 8.687794 3.973040 6.210095 3.477570 5.790133 3.449361 7.635748 2.177847 2.183933 6.964846 9.515977 9.350819 1.092400 8.514366 8.223118 9.245248 8.036175 6.723182 8.153254 8.332833 7.923873 8.550068 9.742292 5.896859 4.298579 8.171544 2.548360 6.958618 9.175344 10.567780 9.633287 10.393398 9.504813 8.868962 0.000000 10.740526 9.796680 5.101408 9.331459 5.314348 9.663599 6.201680 6.956562 4.775013 4.707386 8.400806 5.932223 3.462080 6.120025 3.945485 7.209929 2.159248 7.520764 8.374027 3.432250 10.728468 9.244621 8.534602 1.095136 2.193294 6.307340 6.894781 7.129802 6.544176 4.470568 4.185199 8.891860 8.489545 6.104733 7.486061 2.455279 7.867296 4.358299 10.958857 11.077713 11.429982 9.464434 10.095062 8.325134 9.577776 0.000000 10.779404 10.354842 6.319998 10.518666 4.553134 9.906573 7.900642 8.327193 6.444011 5.410287 9.845801 6.183131 3.966459 5.762446 3.459191 7.602550 3.439392 6.946113 8.471919 2.162650 11.974712 10.325076 8.205933 2.193445 1.095413 8.228139 8.606304 8.232842 7.832654 6.432220 5.782001 10.384918 10.124528 7.281922 8.200246 4.323454 6.939158 2.526742 12.236304 12.481802 12.509238 10.715212 10.994786 9.296896 9.121650 2.521956 0.000000 C19H22N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:21,22,24,25,7,8,17,20,23,18,9,11,16,19,13,12,15,14,10,3,5,4,6,1,2/E:(1,2)(24,25)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:47O1O1NNN2NCCCC3CC3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s3s7;s3;s4s8;s10;s10;s5s12;s5s13;s12;s13;s14;s6s16;s15;s4;s4;s18s19;s17;s20s24;s7;s7;s8;s8;s9;s9;s11;s11;s3;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014620 0.1480048 0.0952592 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= 18915 NPrTT= 96732 LenC2= 15647 LenP2D= 47879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.39D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1104.63136455973 -1104.73171828712 -0.100353727391 -1103.13289245539 1.598825831728 -1104.43757825683 -1.304685801438 -1103.51680720302 0.920771053812 -1105.10905882827 -1.592251625255 -1105.07621235889 0.032846469388 -1103.55297728197 1.523235076921 -1103.55304544378 -0.000068161813 -1099.59795021937 3.955095224410 -1104.13895307301 -4.541002853645 -1099.68223952411 4.456713548906 -1104.88111120299 -5.198871678881 -1104.89099834279 -0.009887139805 -1104.70144084307 0.189557499728 -1105.12160430694 -0.420163463877 -1105.13891357297 -0.017309266029 -1105.14616635728 -0.007252784309 -1105.14665668258 -0.000490325303 -1105.14678089708 -0.000124214493 -1105.14681131964 -0.000030422560 -1105.14682036882 -0.000009049179 -1105.14682152879 -0.000001159972 -1105.14682156001 -0.000000031222 -1105.14682157763 -0.000000017618 -1105.14682157966 -0.000000002030 -1105.14682157986 -0.000000000202 -1105.14682157989 -0.000000000027 -1105.14682158 28 1.099769081765e+03 -6.700763563775e+03 2.431656486186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.03D+03 3.50D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 5.58D+02 5.34D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.98D+00 1.25D-01. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.27D-03 5.16D-03. 90 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.68D-07 5.85D-05. 17 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.03D-11 9.10D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 9.86D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.468 71.066 402.102 -53.489 19.978 169.885 581.363 175.124 980.571 -193.987 82.038 353.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7611.100S 2017-07-20T15:39:03.000+02:00 -18.78836 -18.78692 -14.19861 -14.05453 -13.99329 -13.99278 -9.99177 -9.96932 -9.96372 -9.95640 -9.95324 -9.94340 -9.94239 -9.93926 -9.92786 -9.92738 -9.92565 -9.92545 -9.92232 -9.92080 -9.92014 -9.91331 -9.91317 -9.91231 -9.90761 -1.09489 -0.93943 -0.89926 -0.86927 -0.83933 -0.80711 -0.78151 -0.75800 -0.72644 -0.71921 -0.70364 -0.68240 -0.67301 -0.64206 -0.63889 -0.61456 -0.59827 -0.57971 -0.56179 -0.56025 -0.54531 -0.52323 -0.52054 -0.49690 -0.49182 -0.46325 -0.45940 -0.45671 -0.44822 -0.43973 -0.43807 -0.42941 -0.42797 -0.42145 -0.41767 -0.40334 -0.39982 -0.39739 -0.39418 -0.38709 -0.38493 -0.37475 -0.36652 -0.35119 -0.34844 -0.34276 -0.33913 -0.33536 -0.32734 -0.32600 -0.32331 -0.31856 -0.31191 -0.30519 -0.29989 -0.29764 -0.25816 -0.24907 -0.24713 -0.24301 -0.24202 -0.22781 -0.21034 -0.18813 -0.16421 -0.13167 -0.10034 -0.05818 -0.04590 -0.01679 0.00678 0.02486 0.05578 0.06454 0.07237 0.07485 0.08047 0.08516 0.09338 0.09902 0.10270 0.10984 0.11725 0.11960 0.12590 0.12681 0.13003 0.13125 0.13710 0.14029 0.14465 0.15090 0.15625 0.16020 0.16485 0.16656 0.17214 0.18116 0.18247 0.18341 0.19024 0.19286 0.19753 0.20015 0.20575 0.21074 0.21529 0.21978 0.22185 0.22561 0.23649 0.23920 0.24139 0.24513 0.25470 0.26090 0.26352 0.26865 0.27432 0.28183 0.28568 0.28830 0.29266 0.30048 0.30385 0.30913 0.31428 0.32169 0.32212 0.33110 0.33390 0.33934 0.34103 0.34603 0.35091 0.35722 0.35946 0.36083 0.36393 0.36822 0.37307 0.37506 0.38192 0.38431 0.39041 0.39342 0.39500 0.40484 0.40958 0.41286 0.41631 0.42111 0.43741 0.44503 0.44586 0.46183 0.47127 0.47213 0.47591 0.48125 0.48576 0.49351 0.50110 0.51234 0.52605 0.53712 0.54746 0.56152 0.56389 0.56857 0.58030 0.59595 0.60355 0.60776 0.61259 0.62450 0.63794 0.65023 0.66812 0.67009 0.67758 0.68697 0.69533 0.70755 0.71358 0.73617 0.74372 0.76844 0.78155 0.79202 0.79929 0.81913 0.83820 0.84283 0.84870 0.86129 0.88375 0.90584 0.90754 0.91849 0.92922 0.93964 0.94451 0.95492 0.95924 0.98182 0.98612 0.99703 1.00631 1.01343 1.02083 1.02518 1.03393 1.05670 1.05834 1.07561 1.09839 1.10233 1.11940 1.12522 1.13476 1.14134 1.15369 1.16680 1.19060 1.19667 1.21454 1.21870 1.22429 1.23220 1.24704 1.27817 1.30496 1.35879 1.36654 1.37859 1.42169 1.43338 1.46175 1.51175 1.51820 1.54270 1.56826 1.76455 22.24305 22.43738 22.47566 22.50906 22.53587 22.55841 22.56074 22.57801 22.59106 22.59706 22.62755 22.63426 22.65864 22.67142 22.67388 22.71097 22.74189 22.76868 22.77515 31.35896 31.50679 31.52737 31.58372 41.46074 41.56964 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 O O N N N N C 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 -0.215590 -0.234328 -0.406401 -0.081219 -0.039041 0.014021 -0.461096 -0.368659 -0.382462 0.309993 -0.331891 0.311820 0.218536 -0.139706 -0.077118 -0.495465 -0.297013 -0.273535 0.355517 -0.320911 -0.615857 -0.622952 -0.406056 -0.299729 -0.227001 0.218376 0.206628 0.222302 0.206051 0.225568 0.247037 0.208166 0.169195 0.315394 0.244304 0.248415 0.272490 0.269966 0.229502 0.185454 0.224747 0.184320 0.225590 0.227790 0.288639 0.230953 0.235253 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 N N N N C C C C C C C C C C C C C C C C C C C -0.215590 -0.234328 -0.091007 -0.081219 -0.039041 0.014021 -0.036092 0.059694 0.090143 0.309993 0.045470 0.311820 0.218536 -0.139706 -0.077118 -0.251160 -0.048598 -0.001044 0.355517 -0.050946 0.023846 0.014748 -0.117417 -0.068776 0.008253 0.00000 5.82453354e-01 -3.22548626e+00 -5.20599752e-01 2.89468264e+02 7.10662047e+01 4.02101591e+02 -5.34894742e+01 1.99778227e+01 1.69884612e+02 -8.3275 -4.6201 -0.0005 0.0003 0.0006 3.5229 10.1784 15.5019 22.6624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9824 15.4435 22.5537 36.1506 59.3493 68.7222 77.0286 104.6732 115.4408 120.1593 140.4568 146.7811 166.4879 194.0272 221.8510 231.8653 241.5390 263.9911 282.7112 295.2819 303.9039 325.6531 338.5844 349.1165 379.0684 414.6637 435.3916 454.7159 459.7719 466.3629 484.9230 512.2602 521.9205 533.3318 566.2068 569.7731 613.9427 628.9411 646.6479 671.1471 695.6069 701.4291 744.8525 747.0043 767.2515 777.0641 796.3116 810.2517 823.0043 849.2738 855.7506 870.0820 874.7086 903.4085 906.3640 953.4379 961.6612 988.4703 995.2939 1001.3953 1011.0979 1031.5661 1033.5144 1052.9453 1075.7182 1080.4358 1086.8888 1093.3213 1103.7030 1111.4606 1128.2374 1142.2478 1161.7671 1171.3507 1180.6819 1201.7679 1219.4976 1222.9972 1233.3743 1253.3509 1264.4259 1275.5259 1281.0778 1296.9650 1297.5982 1302.9538 1335.9045 1346.3191 1355.9702 1358.8479 1375.2306 1383.1545 1395.4046 1419.8945 1435.5013 1442.6412 1443.6544 1448.0008 1459.7721 1463.0643 1464.4820 1468.2566 1473.3760 1477.0165 1482.9164 1486.0312 1487.8638 1516.4692 1532.8782 1556.1541 1562.0940 1608.8469 1627.6239 2810.2338 2841.9723 2859.4164 2955.6702 2964.2786 2985.8718 3004.3999 3020.2431 3021.3829 3031.5302 3044.8375 3056.0296 3079.7331 3087.6034 3134.9665 3135.9256 3152.0548 3165.8826 3171.7121 3191.4596 3191.9528 3534.7545 5.3515 5.3693 2.5576 4.9852 9.1342 3.6586 3.7852 1.9148 4.0772 3.8520 3.8761 4.9946 4.7153 2.8147 1.1327 3.3512 1.1390 4.9208 3.9011 6.9976 3.0447 3.9869 2.8436 3.8229 2.7175 3.3782 5.1729 2.7105 3.1674 3.5234 3.3320 4.1618 3.3048 2.3904 3.7374 3.5917 6.3914 6.2174 5.0781 6.5124 6.2510 6.3494 3.4512 1.1665 1.4073 8.8429 2.7965 4.1400 2.3973 2.1087 1.7246 3.0126 2.2312 1.9660 1.6708 2.6555 1.5650 2.0768 1.3486 1.3152 2.8989 2.0438 1.5650 2.6613 2.3790 2.2168 2.2403 1.4639 1.6626 1.9000 1.6310 1.6376 1.3587 1.5799 2.2574 5.3822 1.6451 1.6109 1.4644 2.8921 2.4834 1.4962 1.2746 1.2431 1.6030 1.8098 2.2662 1.7348 1.8302 3.0490 1.4445 3.8971 4.8425 1.1423 2.2579 1.1592 3.1128 2.4356 1.1198 1.3637 1.1342 1.7488 1.0703 1.0719 1.0733 1.1301 1.0719 3.9444 6.5460 3.2881 5.5813 5.7105 6.7472 1.0702 1.0576 1.0574 1.0635 1.0657 1.0613 1.0845 1.0950 1.0728 1.0714 1.0987 1.1023 1.1011 1.1003 1.0863 1.0897 1.0911 1.0889 1.0974 1.0972 1.0935 1.0745 0.0003 0.0008 0.0008 0.0038 0.0190 0.0102 0.0132 0.0124 0.0320 0.0328 0.0451 0.0634 0.0770 0.0624 0.0328 0.1061 0.0392 0.2021 0.1837 0.3595 0.1657 0.2491 0.1921 0.2745 0.2301 0.3422 0.5778 0.3302 0.3945 0.4515 0.4616 0.6434 0.5304 0.4006 0.7059 0.6870 1.4194 1.4490 1.2511 1.7283 1.7821 1.8406 1.1281 0.3835 0.4881 3.1460 1.0448 1.6014 0.9567 0.8961 0.7441 1.3437 1.0058 0.9454 0.8087 1.4222 0.8527 1.1955 0.7871 0.7771 1.7461 1.2814 0.9849 1.7384 1.6220 1.5247 1.5593 1.0310 1.1933 1.3829 1.2233 1.2589 1.0805 1.2772 1.8541 4.5798 1.4415 1.4196 1.3125 2.6768 2.3393 1.4342 1.2325 1.2320 1.5902 1.8103 2.3828 1.8527 1.9826 3.3171 1.6096 4.3928 5.5554 1.3569 2.7414 1.4214 3.8223 3.0088 1.4059 1.7199 1.4332 2.2213 1.3690 1.3778 1.3906 1.4704 1.3981 5.3444 9.0623 4.6913 8.0241 8.7088 10.5312 4.9795 5.0330 5.0940 5.4742 5.5172 5.5748 5.7677 5.8850 5.7701 5.8011 6.0012 6.0654 6.1533 6.1805 6.2903 6.3138 6.3870 6.4305 6.5044 6.5841 6.5644 7.9097 0.7014 0.0008 0.4711 0.8746 0.0285 0.5490 0.4894 1.1601 1.2362 2.4062 0.7603 2.3880 4.1323 4.8422 0.8610 1.1170 0.8056 0.1124 2.5371 1.4167 4.3223 1.2649 1.5598 4.5945 0.9300 5.7718 1.6537 14.3722 0.5134 4.5690 3.4933 0.7495 13.0581 21.4897 11.0263 15.9045 3.3930 6.4195 45.7794 12.7582 1.7300 4.0185 5.4242 8.9345 84.8963 9.3605 1.1679 17.8773 4.6732 4.2616 36.3799 3.9998 5.5582 7.5899 20.2549 2.9594 3.2466 1.9525 1.0208 0.2352 14.5985 9.4773 18.0390 11.3699 7.9934 12.6284 5.7221 6.5540 11.5242 5.2208 43.1211 1.5733 38.2499 24.7434 10.7704 799.7199 4.4405 80.7945 3.3301 18.6456 12.7601 5.9761 10.1883 0.9321 19.6264 17.7698 15.5881 70.3948 66.9743 19.5752 22.5393 19.7786 116.6401 2.4753 26.8424 3.7344 9.7182 27.0247 15.8859 39.6932 34.4949 31.2974 5.2987 5.2167 17.8109 25.6598 28.8869 251.5452 49.7608 165.7868 12.6864 185.5673 13.5403 75.4287 70.8837 244.1157 16.9828 52.4335 22.3945 28.1068 20.1267 28.6982 40.7988 15.3519 73.5612 29.8703 44.1614 5.7260 0.9883 15.0649 3.5629 20.1431 2.6907 20.1289 23.1250 8 8 7 7 7 7 6 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 0.16 -0.08 0.07 0.11 -0.09 0.03 -0.05 -0.05 -0.10 -0.13 0.17 -0.02 0.04 -0.01 0.02 0.12 -0.08 0.04 -0.04 -0.04 -0.02 -0.08 0.05 -0.03 -0.04 -0.05 -0.05 -0.02 -0.03 -0.04 -0.08 0.07 0.00 0.03 -0.04 -0.02 -0.02 -0.02 -0.02 0.05 -0.03 0.01 0.01 -0.01 0.01 0.05 -0.06 0.00 -0.05 -0.01 -0.03 0.08 -0.03 0.03 0.09 -0.06 0.02 0.01 0.00 0.03 -0.13 0.19 -0.02 -0.13 0.24 0.04 0.10 -0.04 0.03 -0.05 0.00 -0.01 -0.02 0.00 0.02 -0.02 -0.04 0.05 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