Gaussian 09 GINC-KIMIK2066 CBGUSER 000005457 EM64L-G09RevD.01 14-Apr-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 264.19739999999985 0 1 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30489.inp" -scrdir="/scratch/" chk=000005457.chk nprocshared=4 mem=3GB #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 000005457 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 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 17 21 6 8 10 7 11 12 10 18 10 19 7 22 23 24 25 9 26 27 13 14 28 29 30 31 32 33 15 34 16 35 17 36 17 37 20 38 20 39 40 41 42 43 1.3609 1.427 1.4435 1.4639 1.402 1.4625 1.4624 1.4624 1.3512 1.3493 1.3512 1.3491 1.5232 1.098 1.0945 1.0928 1.097 1.5057 1.0987 1.0985 1.3875 1.3877 1.0961 1.0959 1.0958 1.0942 1.0962 1.0971 1.3949 1.0865 1.395 1.0836 1.3949 1.0845 1.395 1.0866 1.3799 1.0847 1.38 1.0848 1.0817 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 7 7 11 10 10 2 2 2 7 7 22 3 3 3 6 6 24 2 2 2 9 9 26 8 8 13 2 2 4 3 3 3 28 28 29 3 3 3 31 31 32 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 4 4 20 5 5 20 18 18 19 1 1 1 41 41 42 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 8 10 10 11 12 12 18 19 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 13 14 14 4 5 5 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 20 38 38 20 39 39 19 40 40 41 42 43 42 43 43 117.0723 118.5777 121.4327 119.9867 110.4516 110.4618 110.4592 115.3393 115.3358 109.6243 111.0566 108.1598 111.0314 111.4559 105.4225 110.3751 110.3434 108.8331 111.4365 109.4827 106.2528 111.8718 111.1754 110.5447 110.4281 108.8744 103.6195 119.4769 119.4794 121.0437 116.9059 116.9083 126.1858 112.2123 110.6204 110.6155 108.3585 108.3494 106.478 111.981 112.5945 110.3095 109.4352 104.6603 107.4689 119.4831 121.1592 119.3529 119.4843 122.2577 118.1803 120.0002 116.1476 123.852 119.9866 119.6914 120.3183 119.9868 120.011 120.0022 123.7425 115.2733 120.9842 123.7537 115.2825 120.9638 115.643 122.177 122.18 111.5562 107.1626 111.5505 106.9721 112.2744 106.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 17 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 18 18 10 10 19 19 10 10 2 2 2 22 22 22 23 23 23 2 2 26 26 27 27 8 8 14 14 8 8 13 13 9 9 34 34 9 9 35 35 13 13 36 36 14 14 37 37 4 4 38 38 5 5 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 18 18 10 10 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 41 42 43 7 22 23 7 22 23 9 26 27 9 26 27 4 5 4 5 6 24 25 6 24 25 28 29 30 28 29 30 31 32 33 31 32 33 2 5 20 38 2 4 20 39 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 1 16 1 16 1 15 1 15 19 40 19 40 18 40 18 40 -0.0019 179.9723 -63.1824 -179.9574 63.2728 98.0546 -138.8833 -23.6577 -81.3247 41.7375 156.9631 -97.917 138.1072 23.5971 81.4715 -42.5043 -157.0145 179.3624 -0.671 -0.0082 179.9584 -178.3695 58.0228 -58.1985 59.1288 -64.4789 179.2998 -62.1469 58.9942 176.7269 60.3563 -178.5026 -60.7699 -73.5598 50.2632 170.3104 163.943 -72.2341 47.8131 179.9668 0.0038 0.0127 179.9605 -179.9654 -0.0023 -0.0158 -179.9782 178.8352 -58.1926 59.0554 55.7581 178.7304 -64.0217 -61.4513 61.5209 178.7689 90.0011 -89.9996 -145.6051 34.3942 -32.4708 147.5285 -179.9818 0.8183 0.0189 -179.181 179.9873 -3.2771 -0.0134 176.7222 -0.0235 -179.8565 179.1909 -0.642 0.0125 179.3144 -176.8558 2.4461 179.9971 0.0229 -0.1834 179.8423 -179.9916 -0.0173 0.7109 -179.3149 -0.0285 179.9757 -179.9734 0.0308 0.0302 -179.9741 179.9906 -0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12845 LenP2D= 40584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00401 0.00541 0.00818 0.00865 0.00891 0.01141 0.01176 0.01297 0.01632 0.01776 0.02066 0.02156 0.02158 0.02165 0.02170 0.02191 0.02220 0.02232 0.02292 0.02300 0.02352 0.02355 0.02359 0.02364 0.02368 0.02462 0.04468 0.04605 0.04992 0.05436 0.05592 0.05709 0.06433 0.07062 0.07100 0.07446 0.07536 0.09182 0.09714 0.09942 0.10188 0.10699 0.12695 0.12900 0.13333 0.14830 0.15690 0.15976 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16016 0.16032 0.16039 0.16099 0.16173 0.16226 0.18005 0.18485 0.21928 0.21974 0.22195 0.22590 0.22767 0.22963 0.23204 0.23703 0.24501 0.24912 0.25010 0.25060 0.26063 0.28856 0.31070 0.32279 0.33195 0.33721 0.33929 0.33957 0.34065 0.34086 0.34121 0.34133 0.34163 0.34185 0.34215 0.34231 0.34325 0.34394 0.34550 0.34962 0.35218 0.35233 0.35427 0.35461 0.35503 0.35717 0.35803 0.36685 0.36761 0.37463 0.39603 0.40488 0.42233 0.42426 0.43671 0.45349 0.46096 0.46587 0.46816 0.47564 0.47776 0.49577 0.52242 0.52376 0.54239 0.55436 0.56369 RFO step: Lambda=-2.66153026D-08. 1 2 3 0.00278729 0.00000324 0.00000000 0.00000182 0.00000006 0.00000006 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 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 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 2.65429 2.76657 2.79678 2.80481 2.60415 2.79883 2.78917 2.78922 2.61908 2.56470 2.62116 2.56639 2.93045 2.08367 2.08796 2.10998 2.08607 2.88142 2.08366 2.09336 2.66831 2.68811 2.11660 2.08623 2.08974 2.08629 2.11708 2.08870 2.67565 2.07442 2.65403 2.07162 2.67496 2.06771 2.68291 2.06808 2.67441 2.07226 2.67408 2.07243 2.06337 2.09334 2.07849 2.09329 2.04983 2.06900 2.10130 2.11280 1.98022 1.97430 1.95376 2.03294 2.02876 1.97890 1.91295 1.86998 1.88570 1.92147 1.89340 1.93387 1.95894 1.90126 1.91176 1.87454 1.88075 1.98438 1.85572 1.88561 1.92777 1.91353 1.89396 2.11752 2.10135 2.06430 2.05967 2.04442 2.17909 1.98249 1.91423 1.91298 1.88652 1.88065 1.88425 1.92652 1.97176 1.91520 1.87743 1.88173 1.88852 2.12222 2.08413 2.07683 2.11274 2.08076 2.08968 2.07973 2.08750 2.11596 2.09235 2.12247 2.06836 2.17658 2.01156 2.09504 2.14841 2.01921 2.11556 2.15159 2.01751 2.11407 2.02533 2.12890 2.12891 1.94418 1.83523 1.94387 1.91387 1.91120 1.91411 0.00521 -3.13363 -1.07302 3.13830 1.06631 1.80886 -2.36578 -0.31469 -1.34643 0.76211 2.81321 -1.19745 2.96082 0.93065 1.95794 -0.16699 -2.19715 3.12352 -0.02091 -0.03212 3.10664 -2.59122 1.54858 -0.53274 1.44197 -0.70141 -2.78273 -1.15188 0.96105 3.02681 1.10856 -3.06170 -0.99594 -0.93881 1.16397 -3.01027 3.08086 -1.09954 1.00940 3.11590 -0.02262 0.00538 -3.14150 -3.11473 0.02381 -0.00790 3.13784 -3.01472 -0.84422 1.19377 1.14462 -2.96807 -0.93008 -0.92023 1.25027 -2.99492 1.98330 -1.16503 -2.21550 0.91936 -0.12925 3.00561 3.13853 0.00064 0.00354 -3.13436 -3.13817 -0.00188 -0.00311 3.13318 -0.00086 -3.14043 3.13704 -0.00253 0.00003 3.13611 -3.13623 -0.00016 -3.14102 -0.00231 -0.00149 3.13723 -3.14149 0.00272 0.00545 -3.13352 0.00843 3.13976 -3.12759 0.00374 -0.00708 -3.13841 3.13014 -0.00119 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00018 -0.00007 -0.00006 0.00005 0.00023 0.00013 0.00012 0.00001 0.00000 -0.00001 -0.00011 -0.00011 -0.00011 -0.00003 -0.00001 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00005 -0.00001 -0.00003 0.00023 0.00027 -0.00016 -0.00012 -0.00010 -0.00014 -0.00004 -0.00009 0.00009 0.00011 0.00000 -0.00001 0.00004 0.00005 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00009 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00011 -0.00008 0.00008 -0.00002 -0.00003 -0.00009 0.00006 0.00001 0.00003 0.00003 0.00007 -0.00001 0.00007 -0.00011 -0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00006 0.00005 -0.00003 0.00006 0.00006 -0.00001 -0.00014 -0.00002 -0.00004 0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00003 -0.00001 -0.00006 0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00006 0.00008 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00009 -0.00001 0.00015 0.00001 0.00069 0.00064 -0.00098 -0.00093 -0.00086 0.00131 0.00147 0.00143 0.00040 0.00055 0.00052 0.00030 0.00021 0.00036 0.00121 0.00113 0.00128 0.00036 0.00013 -0.00057 -0.00081 0.00043 0.00045 0.00051 0.00045 0.00048 0.00053 0.00044 0.00048 0.00042 0.00034 0.00037 0.00032 0.00075 0.00070 0.00077 0.00082 0.00077 0.00084 0.00009 0.00035 -0.00024 0.00005 0.00000 -0.00025 0.00004 0.00000 0.00068 0.00066 0.00061 0.00053 0.00050 0.00046 0.00061 0.00059 0.00054 0.00235 0.00202 0.00240 0.00206 0.00225 0.00192 -0.00047 -0.00042 -0.00015 -0.00010 0.00051 0.00041 0.00019 0.00008 0.00001 -0.00008 -0.00004 -0.00013 -0.00009 0.00002 0.00001 0.00012 0.00003 0.00008 0.00012 0.00018 0.00001 -0.00004 -0.00010 -0.00015 0.00006 0.00016 -0.00025 -0.00015 0.00005 -0.00005 0.00009 -0.00001 2.65438 2.76668 2.79678 2.80480 2.60418 2.79888 2.78919 2.78926 2.61908 2.56472 2.62112 2.56642 2.93046 2.08370 2.08794 2.10997 2.08608 2.88141 2.08370 2.09339 2.66827 2.68815 2.11659 2.08624 2.08974 2.08631 2.11703 2.08872 2.67573 2.07441 2.65403 2.07160 2.67490 2.06772 2.68293 2.06809 2.67442 2.07226 2.67408 2.07243 2.06338 2.09331 2.07852 2.09326 2.04971 2.06892 2.10138 2.11278 1.98019 1.97421 1.95382 2.03295 2.02879 1.97893 1.91302 1.86997 1.88577 1.92136 1.89334 1.93386 1.95893 1.90129 1.91176 1.87459 1.88069 1.98444 1.85569 1.88566 1.92783 1.91352 1.89381 2.11750 2.10132 2.06434 2.05965 2.04445 2.17908 1.98251 1.91420 1.91294 1.88654 1.88068 1.88423 1.92646 1.97177 1.91523 1.87741 1.88173 1.88855 2.12219 2.08416 2.07683 2.11270 2.08077 2.08970 2.07970 2.08744 2.11604 2.09234 2.12251 2.06833 2.17658 2.01151 2.09509 2.14840 2.01921 2.11557 2.15157 2.01751 2.11410 2.02534 2.12889 2.12891 1.94416 1.83518 1.94378 1.91386 1.91135 1.91411 0.00590 -3.13299 -1.07400 3.13737 1.06545 1.81017 -2.36432 -0.31326 -1.34603 0.76267 2.81373 -1.19715 2.96103 0.93101 1.95915 -0.16586 -2.19587 3.12388 -0.02079 -0.03269 3.10583 -2.59079 1.54903 -0.53223 1.44243 -0.70093 -2.78220 -1.15143 0.96153 3.02723 1.10890 -3.06132 -0.99563 -0.93806 1.16467 -3.00950 3.08169 -1.09877 1.01024 3.11599 -0.02227 0.00514 -3.14145 -3.11473 0.02356 -0.00786 3.13784 -3.01404 -0.84356 1.19439 1.14515 -2.96756 -0.92962 -0.91961 1.25086 -2.99438 1.98565 -1.16301 -2.21310 0.92142 -0.12699 3.00753 3.13806 0.00021 0.00339 -3.13445 -3.13766 -0.00147 -0.00292 3.13327 -0.00085 -3.14052 3.13701 -0.00266 -0.00006 3.13612 -3.13622 -0.00004 -3.14100 -0.00222 -0.00137 3.13741 -3.14148 0.00268 0.00535 -3.13368 0.00848 3.13992 -3.12784 0.00359 -0.00703 -3.13846 3.13024 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009948 0.002787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.225468e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 21 17 21 6 8 10 7 11 12 10 18 10 19 7 22 23 24 25 9 26 27 13 14 28 29 30 31 32 33 15 34 16 35 17 36 17 37 20 38 20 39 40 41 42 43 1.4046 1.464 1.48 1.4842 1.3781 1.4811 1.476 1.476 1.386 1.3572 1.3871 1.3581 1.5507 1.1026 1.1049 1.1166 1.1039 1.5248 1.1026 1.1078 1.412 1.4225 1.1201 1.104 1.1058 1.104 1.1203 1.1053 1.4159 1.0977 1.4045 1.0963 1.4155 1.0942 1.4197 1.0944 1.4152 1.0966 1.4151 1.0967 1.0919 1.1077 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 8 7 7 11 10 10 2 2 2 7 7 22 3 3 3 6 6 24 2 2 2 9 9 26 8 8 13 2 2 4 3 3 3 28 28 29 3 3 3 31 31 32 9 9 15 9 9 16 13 13 17 14 14 17 1 1 15 4 4 20 5 5 20 18 18 19 1 1 1 41 41 42 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 21 8 10 10 11 12 12 18 19 7 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 13 14 14 4 5 5 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 20 38 38 20 39 39 19 40 40 41 42 43 42 43 43 117.4466 118.545 120.3959 121.0544 113.4581 113.1189 111.9421 116.4786 116.2394 113.3826 109.6041 107.1421 108.0427 110.0923 108.4836 110.8026 112.239 108.934 109.5358 107.4034 107.7588 113.6969 106.3249 108.0373 110.4531 109.6369 108.5157 121.3248 120.3987 118.2754 118.0104 117.1367 124.8527 113.588 109.6772 109.6058 108.0894 107.7533 107.9594 110.3816 112.9733 109.733 107.5686 107.815 108.204 121.5942 119.4118 118.9936 121.0508 119.2185 119.73 119.1595 119.605 121.2353 119.8828 121.6085 118.508 124.709 115.254 120.0368 123.095 115.6919 121.2124 123.277 115.5951 121.1275 116.0429 121.977 121.9774 111.3932 105.1508 111.3754 109.6568 109.5039 109.6703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 17 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 18 18 10 10 19 19 10 10 2 2 2 22 22 22 23 23 23 2 2 26 26 27 27 8 8 14 14 8 8 13 13 9 9 34 34 9 9 35 35 13 13 36 36 14 14 37 37 4 4 38 38 5 5 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 10 10 18 18 10 10 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 15 16 41 42 43 7 22 23 7 22 23 9 26 27 9 26 27 4 5 4 5 6 24 25 6 24 25 28 29 30 28 29 30 31 32 33 31 32 33 2 5 20 38 2 4 20 39 3 24 25 3 24 25 3 24 25 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 1 16 1 16 1 15 1 15 19 40 19 40 18 40 18 0.2985 -179.5438 -61.4795 179.8113 61.0952 103.6402 -135.5494 -18.0304 -77.1446 43.6659 161.1849 -68.6086 169.6423 53.3223 112.1815 -9.5676 -125.8876 178.9642 -1.1981 -1.8404 177.9972 -148.4661 88.7273 -30.5237 82.6189 -40.1877 -159.4387 -65.9976 55.0643 173.4234 63.5156 -175.4224 -57.0634 -53.7899 66.6907 -172.4758 176.5203 -62.9991 57.8344 178.528 -1.2959 0.3082 -179.9949 -178.4609 1.3644 -0.4527 179.7848 -172.7307 -48.3703 68.3982 65.5817 -170.0579 -53.2895 -52.7251 71.6354 -171.5962 113.6346 -66.7514 -126.9388 52.6752 -7.4052 172.2088 179.8246 0.0366 0.2026 -179.5854 -179.8039 -0.1075 -0.1783 179.5181 -0.0495 -179.9336 179.7393 -0.1447 0.002 179.6857 -179.6929 -0.0091 -179.9674 -0.1321 -0.0854 179.7499 -179.9939 0.1558 0.3125 -179.5378 0.483 179.895 -179.1977 0.2143 -0.4057 -179.8177 179.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19739999999985 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334380 0.000000 7.502874 3.713783 0.000000 6.459199 2.346462 5.737941 0.000000 7.647454 2.346475 4.281416 2.409851 0.000000 6.997021 1.443499 2.451619 3.686320 2.766438 0.000000 6.444610 2.425050 1.462511 4.359204 3.239962 1.523236 0.000000 5.641807 1.463872 4.616882 2.745816 3.694675 2.499642 3.358380 0.000000 4.136112 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43.8638 -16.7484 -0.3742 -1496.9614 -976.4178 -728.1984 39.1832 -36.1681 -16.5637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500604 0.000000 6.783768 3.819826 0.000000 7.505606 2.369353 5.889687 0.000000 8.249733 2.359373 4.389696 2.458044 0.000000 6.714234 1.479993 2.495941 3.737168 2.759995 0.000000 6.210103 2.533143 1.481077 4.469626 3.219264 1.550727 0.000000 5.770815 1.484241 4.716324 2.795291 3.739751 2.548078 3.530922 0.000000 4.246733 2.519332 4.687765 3.788451 4.685396 3.190514 3.590566 1.524781 0.000000 7.342796 1.378057 4.598625 1.385955 1.387056 2.480583 3.238069 2.492434 3.531593 0.000000 7.421931 4.963320 1.475967 6.755025 4.999706 3.760539 2.472344 5.976213 5.859109 5.480023 0.000000 6.140388 4.453481 1.475991 6.694047 5.577924 3.202762 2.467552 4.940662 4.613734 5.504832 2.446450 0.000000 3.762651 3.573467 4.861115 5.145324 5.838024 3.810135 4.131358 2.560739 1.412011 4.773437 6.095253 4.349157 0.000000 3.685367 3.179292 5.137785 3.820892 4.858555 3.954967 3.923992 2.558025 1.422487 3.782876 6.042269 5.201261 2.433146 0.000000 2.498167 4.784626 5.446669 6.231949 6.912723 4.920809 4.873528 3.869721 2.468470 5.906710 6.493758 4.720480 1.415892 2.828033 0.000000 2.385384 4.482473 5.690409 5.169052 6.088543 5.023987 4.688449 3.854815 2.461077 5.119133 6.438303 5.517246 2.816077 1.404454 2.455863 0.000000 1.404592 5.149345 5.831858 6.236493 7.015156 5.435709 5.115220 4.370299 2.845547 6.044964 6.653743 5.294607 2.441632 2.444384 1.415528 1.419733 0.000000 8.583525 3.587665 6.811287 1.357182 2.784913 4.812961 5.414679 4.151783 5.095090 2.332412 7.494992 7.772032 6.474100 4.940623 7.504681 6.205197 7.384521 0.000000 9.227188 3.580244 5.597640 2.780837 1.358074 4.117974 4.463992 4.822816 5.777758 2.331087 6.002016 6.857765 7.024679 5.762638 8.066367 6.972875 8.038525 2.400789 0.000000 9.441491 4.126289 6.753315 2.437701 2.440420 5.035067 5.479674 5.058547 6.018538 2.748445 7.227930 7.911996 7.368716 5.862811 8.396085 7.086717 8.268055 1.415236 1.415061 0.000000 1.464003 7.447685 7.367813 8.684112 9.338961 7.494407 7.029104 6.649046 5.150594 8.435508 8.032935 6.463399 4.303292 4.894734 2.888587 3.725964 2.451896 9.835125 10.405418 10.697112 0.000000 7.808992 2.121609 2.768365 4.018662 2.512344 1.102629 2.163269 3.355869 4.229031 2.682124 3.870700 3.710528 4.855515 4.980266 6.000277 6.091907 6.537715 4.899196 3.792720 4.873833 8.575278 0.000000 6.504337 2.091684 2.699419 4.447804 3.803784 1.104903 2.191527 2.553706 3.063923 3.341864 4.143718 2.892300 3.292132 4.122258 4.444956 5.085921 5.221165 5.635674 5.154123 5.998239 7.100510 1.791391 0.000000 5.127337 2.713092 2.166110 4.500560 3.789593 2.193041 1.116552 3.331625 2.943043 3.497992 3.007548 2.633167 3.457542 3.049943 3.997225 3.638374 4.071137 5.522031 4.973661 5.787927 6.012064 3.084270 2.608231 0.000000 6.836762 2.827308 2.114997 4.268245 2.643742 2.155776 1.103902 4.060553 4.252601 3.039191 2.525329 3.381990 5.015108 4.333932 5.739177 5.139885 5.788991 4.976813 3.714736 4.812369 7.782866 2.414033 3.075493 1.793650 0.000000 6.225471 2.082974 5.692611 2.240241 3.890713 3.431251 4.408079 1.102628 2.171577 2.514950 6.879970 6.012830 3.318376 2.819900 4.530146 4.162133 4.862516 3.534989 4.729866 4.655549 7.196693 4.088779 3.580778 4.194413 4.751618 0.000000 6.255394 2.109098 4.919684 3.612594 4.351468 2.754496 3.978008 1.107758 2.165029 3.225380 6.304342 4.970880 2.640156 3.460978 4.053046 4.622983 4.860001 4.932790 5.483810 5.793223 6.933720 3.425266 2.366837 3.927847 4.653573 1.794071 0.000000 6.832085 5.347524 2.180841 7.005704 5.470340 4.328558 2.843233 6.238579 5.874151 5.843139 1.120059 2.793509 6.092114 5.830140 6.270976 6.010596 6.227042 7.736996 6.415403 7.535650 7.471089 4.644620 4.718586 2.979870 2.856244 7.111642 6.688854 0.000000 8.128464 4.965898 2.120047 6.493334 4.483857 3.869895 2.692461 6.170155 6.246946 5.214399 1.103987 3.398318 6.693413 6.360260 7.211295 6.894066 7.301161 7.060563 5.320403 6.606912 8.865611 3.758091 4.485334 3.402976 2.298980 6.967650 6.569705 1.800334 0.000000 8.110607 5.854855 2.120547 7.750147 5.919583 4.534332 3.417656 6.827781 6.716800 6.438362 1.105844 2.676150 6.793079 7.001399 7.144960 7.340599 7.408300 8.502104 6.917214 8.195155 8.567525 4.531945 4.749649 3.973697 3.568374 7.781125 7.029462 1.797991 1.787330 0.000000 5.983284 4.048850 2.128952 6.384379 5.544928 2.884131 2.687819 4.304784 4.052273 5.263037 3.404638 1.104018 3.634791 4.898927 4.184074 5.322560 5.006491 7.562116 6.885159 7.849057 6.247514 3.482165 2.226591 2.810311 3.748601 5.405404 4.147844 3.813150 4.231186 3.675505 0.000000 5.265402 4.832847 2.173573 6.941212 6.047160 3.806577 2.833964 5.157844 4.504624 5.867496 2.780484 1.120308 4.152524 4.865930 4.201685 4.910692 4.590316 8.028727 7.288660 8.249398 5.569062 4.498205 3.558456 2.559773 3.693152 6.196735 5.326020 2.662054 3.801150 3.107408 1.794608 0.000000 6.969285 5.428014 2.121759 7.694072 6.409415 4.081970 3.414095 5.944069 5.668468 6.455880 2.683939 1.105291 5.291571 6.295063 5.594092 6.555446 6.227159 8.742842 7.664472 8.798089 7.131236 4.390942 3.709686 3.702108 4.215303 7.026715 5.865114 3.130252 3.672717 2.436361 1.785270 1.802896 0.000000 4.661073 3.776982 4.958329 5.543984 6.107712 3.833417 4.417416 2.765572 2.172827 5.081084 6.313128 4.332258 1.097738 3.430738 2.171758 3.913793 3.432356 6.900324 7.350447 7.764071 4.957509 4.761691 3.053815 3.974956 5.388138 3.588488 2.383301 6.470703 6.937846 6.892996 3.413904 4.347383 5.149228 0.000000 4.553009 3.077266 5.430473 3.083179 4.308743 4.080705 4.062698 2.752604 2.178911 3.263504 6.220260 5.767045 3.426328 1.096252 3.924271 2.168250 3.437522 4.042616 5.019066 4.968703 5.857756 4.980118 4.500115 3.324645 4.200800 2.714805 3.814907 6.024846 6.352587 7.253934 5.555304 5.510576 6.872091 4.336549 0.000000 2.791320 5.659060 5.929903 7.239091 7.830841 5.631494 5.587459 4.735566 3.451004 6.858340 6.973153 4.967773 2.175477 3.922084 1.094184 3.455579 2.192551 8.535472 9.031706 9.415535 2.587743 6.669974 4.999708 4.778119 6.531401 5.437737 4.722614 6.760140 7.792782 7.489593 4.382739 4.428019 5.683504 2.488542 5.018306 0.000000 2.559989 5.235344 6.340452 5.599516 6.543496 5.819568 5.322621 4.743244 3.461071 5.662871 6.896471 6.266017 3.910217 2.186617 3.436445 1.094383 2.167130 6.464005 7.279255 7.300578 4.020778 6.846986 6.010248 4.258052 5.603411 4.920536 5.600771 6.336435 7.285909 7.830744 6.207861 5.575746 7.288890 5.007872 2.521757 4.348064 0.000000 8.912593 4.448178 7.815424 2.082040 3.880801 5.772352 6.388298 4.737296 5.599986 3.312472 8.515663 8.707069 6.979033 5.344596 7.955790 6.543239 7.762572 1.096594 3.415466 2.194055 10.193250 5.923206 6.520768 6.387474 5.990632 3.925398 5.508845 8.698999 8.107384 9.539721 8.451723 8.902806 9.706991 7.441029 4.403711 8.995704 6.718065 0.000000 10.014169 4.438231 5.810857 3.876861 2.081807 4.697304 4.876643 5.777768 6.697043 3.311440 5.997115 7.180561 7.887894 6.675037 8.899385 7.823413 8.865618 3.415073 1.096682 2.193073 11.175832 4.199301 5.753368 5.511362 3.999177 5.774091 6.385377 6.461670 5.161801 6.831897 7.328158 7.662564 7.882734 8.187248 5.955829 9.837587 8.093298 4.357506 0.000000 10.360530 5.218149 7.714739 3.425567 3.427730 6.096793 6.479517 6.122179 7.060834 3.840332 8.078411 8.923202 8.426983 6.822206 9.425433 7.997794 9.230591 2.198137 2.197983 1.091888 11.654325 5.875638 7.072974 6.792930 5.734445 5.653914 6.852319 8.365257 7.374526 9.031384 8.903434 9.252383 9.787352 8.841225 5.870646 10.458707 8.120156 2.561773 2.560263 0.000000 2.133897 7.323269 6.751715 8.817313 9.202468 7.153763 6.618579 6.647724 5.205610 8.397240 7.387933 5.714152 4.231070 5.129769 2.876028 4.099629 2.778033 10.007408 10.341295 10.774913 1.107745 8.195893 6.692425 5.673005 7.437574 7.340115 6.848281 6.854043 8.297696 7.815117 5.543992 4.802921 6.272485 4.752759 6.133698 2.381316 4.524514 10.472698 11.047841 11.764858 0.000000 2.048116 8.403632 8.195924 9.536590 10.195516 8.457766 7.883971 7.645799 6.130212 9.326029 8.728922 7.309392 5.369452 5.717058 3.961294 4.433224 3.328991 10.630090 11.212364 11.475869 1.099892 9.536529 8.118090 6.839686 8.572720 8.150218 7.986937 8.065842 9.558944 9.245347 7.192617 6.343119 7.933363 6.054006 6.601067 3.681546 4.487017 10.951534 11.961263 12.396333 1.804595 0.000000 2.133659 7.617732 7.885867 8.818544 9.662764 7.753562 7.499304 6.641022 5.200519 8.652702 8.699701 6.940777 4.227548 5.122766 2.874352 4.093043 2.775027 10.011411 10.746226 10.972009 1.107720 8.833676 7.260212 6.525431 8.312372 7.126581 6.805844 8.240630 9.528332 9.231404 6.557745 6.158800 7.610689 4.748542 6.123987 2.382173 4.514925 10.310410 11.577263 11.944521 1.809284 1.804725 0.000000 0.3970887 0.1834369 0.1423507 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= 244 244 245 245 246 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12717 LenP2D= 39886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -915.515820809900 -915.621845256001 -0.106024446100 -915.822529719426 -0.200684463425 -915.832667932677 -0.010138213252 -915.842329389382 -0.009661456704 -915.843221346183 -0.000891956801 -915.843246386110 -0.000025039927 -915.843256224530 -0.000009838420 -915.843169115339 0.000087109191 -915.843172230055 -0.000003114716 -915.843170575465 0.000001654590 -915.843172738703 -0.000002163238 -915.843172765016 -0.000000026313 -915.843172766045 -0.000000001028 -915.843172766227 -0.000000000182 -915.843172766226 0.000000000000 -915.843172766 16 9.128245276921e+02 -5.489297776915e+03 1.982425404747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. 5.12083493e-01 -4.81768509e-01 4.73223248e-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 8 7 7 7 7 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 0.017476426 0.026938412 0.016941968 -0.014972807 0.026503758 -0.004125789 -0.005592137 -0.006390024 0.001793507 0.005317287 0.019009548 -0.004830165 -0.014353550 -0.009923884 0.011232444 -0.004596133 -0.002199846 0.001994680 -0.014827809 -0.006416730 0.005784568 0.004876465 0.007017361 -0.009838888 -0.022562644 -0.003027256 -0.018630738 0.023389942 -0.035193438 -0.026204113 -0.009262001 -0.003311937 0.005737749 -0.010582519 -0.013468850 -0.001743034 0.007620326 -0.003156922 0.002565807 0.015370196 0.015639442 0.005219698 -0.005713259 -0.020405671 -0.008223432 0.001314821 0.015185666 0.004979648 -0.005175608 -0.012791932 -0.004282370 0.019037756 0.015302230 -0.014369853 -0.014411744 -0.024558272 0.007454597 -0.010350988 0.015962506 0.011539268 0.017314233 -0.002786074 0.008837158 -0.004222219 0.000277300 0.006789773 0.004941299 -0.000927282 -0.004518386 0.016094998 0.003727904 -0.004222016 -0.004764916 0.003270760 0.002372772 -0.004127406 0.006529612 0.003956263 -0.004634336 -0.008923143 0.000738889 0.015457461 -0.000365827 0.001853248 -0.001451797 0.005008474 0.003601625 -0.001353176 -0.006113652 -0.000819548 -0.002052788 0.004182607 -0.004939057 0.015006257 0.002310512 -0.005038112 -0.000015982 -0.005195040 0.003655760 -0.002483714 -0.004967565 -0.003736289 -0.007657692 0.000399039 -0.001479517 0.006743932 -0.001452210 0.002998812 0.004220276 0.003886258 0.003102854 0.002378945 0.008196086 -0.000897375 -0.006385920 -0.002688670 0.004792249 -0.003077975 0.004644992 0.003707885 -0.004232412 -0.008418513 0.000010309 0.002639296 0.005340924 0.002941864 -0.000338386 -0.006650651 -0.006704714 0.035193438 0.010211785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.871667434367 -915.871724535175 -0.000057100808 -915.871724540656 -0.000000005482 -915.871724702663 -0.000000162006 -915.871724797517 -0.000000094854 -915.871724804006 -0.000000006489 -915.871724804265 -0.000000000259 -915.871724804271 -0.000000000006 -915.871724804281 -0.000000000010 -915.871724804 9 9.113659765750e+02 -5.415181033777e+03 1.946269585633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792398 -14.025087 -13.996176 -13.994678 -13.980421 -9.993738 -9.963978 -9.951848 -9.945682 -9.944994 -9.927548 -9.917636 -9.908009 -9.907395 -9.907114 -9.906692 -9.903373 -9.902960 -9.902901 -9.901908 -9.901842 -0.967724 -0.917067 -0.849232 -0.824064 -0.809476 -0.775904 -0.713134 -0.697820 -0.679490 -0.668029 -0.646383 -0.627739 -0.612396 -0.600219 -0.580959 -0.553220 -0.545257 -0.521394 -0.512552 -0.481193 -0.472366 -0.465001 -0.434114 -0.431976 -0.428683 -0.417756 -0.413131 -0.408490 -0.399577 -0.398234 -0.382656 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15.955045 15.954731 15.955168 15.957797 15.954618 15.957745 15.957984 15.954472 2.539256 1.818987 1.823897 1.768538 2.086432 1.542890 1.680009 1.644348 1.582949 1.593354 1.627998 1.419995 1.697122 1.587248 1.669270 1.440016 1.671333 1.545857 1.443521 1.318084 1.292879 1.495352 1.267264 1.237920 1.433182 1.202359 1.157017 1.225927 1.200093 1.219208 1.352472 1.262134 1.260170 1.254186 1.323380 1.314606 1.319309 1.299456 1.177594 1.091996 1.222102 1.325779 1.194056 1.388472 1.519850 1.240579 1.985913 1.466057 1.463489 1.345972 1.883868 1.135939 1.748824 1.844106 1.756459 1.668323 1.690313 1.403567 1.652096 1.681667 1.877619 1.270640 1.798312 1.416922 1.262052 1.697990 1.232191 1.381212 1.273603 1.347295 1.456769 1.283459 1.383541 1.145150 1.151970 1.228804 1.174582 1.378450 1.497820 1.315871 1.307825 1.328873 1.204891 1.489952 1.348460 1.531173 1.269076 1.439328 1.394876 1.377372 1.405286 1.375101 1.244215 1.375354 1.242413 1.176383 1.199194 1.443651 1.731154 1.246935 1.417827 1.587251 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57.403845 57.401261 57.391291 57.395735 57.396330 57.408344 57.402879 57.408054 57.397472 57.400267 57.386759 57.387426 57.389124 57.398268 57.382896 80.071377 80.071719 80.073173 80.068801 105.841463 9.113659765750D+02 PT6831.700S 2017-04-14T04:20:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N N 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 -0.238080 -0.089048 -0.032041 -0.060856 -0.034367 -0.401792 -0.414271 -0.604376 0.502067 0.069197 -0.641102 -0.661082 -0.443743 -0.326724 -0.406801 -0.385815 0.344185 -0.302992 -0.312896 -0.185374 -0.564485 0.262389 0.220288 0.221071 0.275365 0.247477 0.211632 0.187725 0.234670 0.227014 0.241230 0.186699 0.224958 0.241138 0.281547 0.247152 0.249093 0.246142 0.250215 0.241353 0.222112 0.249389 0.221738 0.00000 -9.99374 -9.96398 -9.95185 -9.94568 -9.94499 -9.92755 -9.91764 -9.90801 -9.90739 -9.90711 -9.90669 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79240 -14.02509 -13.99618 -13.99468 -13.98042 -9.99374 -9.96398 -9.95185 -9.94568 -9.94499 -9.92755 -9.91764 -9.90801 -9.90739 -9.90711 -9.90669 -9.90337 -9.90296 -9.90290 -9.90191 -9.90184 -0.96772 -0.91707 -0.84923 -0.82406 -0.80948 -0.77590 -0.71313 -0.69782 -0.67949 -0.66803 -0.64638 -0.62774 -0.61240 -0.60022 -0.58096 -0.55322 -0.54526 -0.52139 -0.51255 -0.48119 -0.47237 -0.46500 -0.43411 -0.43198 -0.42868 -0.41776 -0.41313 -0.40849 -0.39958 -0.39823 -0.38266 -0.38057 -0.37816 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 H 1S|2S|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 1.13233 0.85936 0.94546 0.90175 1.01040 1.21589 1.20233 0.20283 0.39029 0.40558 1.15915 0.83110 0.81680 0.70808 1.01599 0.95482 1.11240 0.15173 0.04352 0.30199 1.15937 0.83099 0.82993 0.72216 1.07689 0.92072 1.01843 0.23262 0.09975 0.19287 1.15970 0.83036 0.88180 0.73948 1.06086 0.93552 0.94481 0.28080 -0.04829 0.30506 1.15972 0.83033 0.88454 0.73935 0.90073 1.14768 0.88788 0.01266 0.30340 0.20029 1.17434 0.81414 0.73802 0.62817 0.97226 0.74728 0.91095 0.19224 0.06651 0.11066 1.17434 0.81417 0.73270 0.64021 0.94927 0.78484 0.89478 0.24938 0.02390 0.11520 1.17426 0.81413 0.72601 0.73972 0.81104 0.97201 0.87387 0.05839 0.25774 0.17924 1.17437 0.81402 0.75416 0.38013 0.88120 0.83640 0.87457 -0.11349 -0.00487 -0.14548 1.17439 0.81437 0.78241 0.25753 0.85110 0.87459 0.81956 0.08576 0.08971 0.15147 1.17431 0.81434 0.73491 0.68445 0.93058 0.92161 0.81833 0.21336 0.21211 0.11706 1.17430 0.81433 0.73458 0.68878 0.83353 0.91923 0.92020 0.13051 0.19962 0.19840 1.17439 0.81400 0.74928 0.57556 0.89405 0.82800 0.88790 0.11660 0.19936 0.21756 1.17439 0.81402 0.75208 0.56258 0.90546 0.83059 0.87517 0.12116 0.21531 0.10519 1.17431 0.81413 0.74505 0.52959 0.91086 0.85384 0.87332 0.12302 0.22882 0.10194 1.17435 0.81409 0.74896 0.55132 0.89309 0.83481 0.89923 0.06159 0.18720 0.19293 1.17448 0.81403 0.77656 0.32456 0.78372 0.86895 0.87228 -0.02668 0.06969 0.02282 1.17446 0.81416 0.77457 0.47486 0.85241 0.94672 0.77124 0.15398 0.14380 0.19152 1.17447 0.81416 0.77483 0.47407 0.87039 0.91948 0.77973 0.15227 0.14028 0.19282 1.17432 0.81430 0.75167 0.47053 0.89118 0.91364 0.83397 0.12150 0.00634 0.21895 1.17435 0.81432 0.74819 0.68636 0.82595 0.86870 0.94044 0.14168 0.14210 0.19604 0.50957 0.24073 0.51723 0.27553 0.51148 0.27649 0.51355 0.23306 0.50441 0.22023 0.51459 0.26364 0.50940 0.30290 0.51383 0.25362 0.51345 0.26878 0.51586 0.26602 0.50812 0.29980 0.51354 0.26614 0.51623 0.25748 0.51409 0.23128 0.51580 0.24516 0.51166 0.23896 0.51667 0.24187 0.51668 0.24175 0.51152 0.25578 0.51178 0.26866 0.51309 0.24156 0.51164 0.26758 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 O N N N N 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 -0.266230 -0.095584 -0.083725 -0.090108 -0.066584 -0.354578 -0.378801 -0.606416 0.548986 0.099107 -0.621067 -0.613469 -0.456698 -0.355961 -0.354888 -0.357561 0.319590 -0.297746 -0.292501 -0.196400 -0.538139 0.249699 0.207237 0.212031 0.253389 0.275360 0.221772 0.187700 0.232549 0.217764 0.218119 0.192079 0.220322 0.226291 0.254630 0.239033 0.249378 0.241456 0.241575 0.232702 0.219558 0.245350 0.220780 0.00000 6.54502725e-01 -3.91946815e-01 -7.97387010e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6636 -0.9962 -0.2027 1.9496 -109.4597 -120.3538 -122.8898 -16.4002 -8.8152 3.3894 8.1080 -2.7860 -5.3220 -16.4002 -8.8152 3.3894 82.0119 71.1477 -3.5245 -6.4822 7.2864 13.8105 -3.1057 9.8877 20.1718 0.0233 -5417.8420 -2964.0626 -865.4830 70.8098 -84.3142 349.7212 159.7160 98.3707 186.7320 -1504.3149 -1220.7369 -668.7056 103.5186 -6.4894 174.3562 0 -915.8717248 6.452E-9 1.427E-5 6.0281343,-2.0713395,-3.9567948,-12.1931624,-6.5538593,2.5199358 C01 [X(C16H22N4O1)] 0.6545027 -0.3919468 -0.0797387 @ -0.000011516 0.000008532 0.000037478 0.000004880 -0.000032110 -0.000017751 -0.000014140 -0.000039236 0.000002861 0.000004099 -0.000011218 -0.000018058 0.000017198 0.000011263 -0.000023057 0.000004290 0.000037949 0.000019699 0.000000013 0.000012206 -0.000012971 0.000006741 -0.000001638 0.000010913 0.000004806 -0.000016672 -0.000020097 -0.000003763 -0.000005196 0.000044638 0.000012965 0.000013651 0.000014501 0.000019753 0.000000236 0.000012232 -0.000044989 0.000003035 -0.000015595 -0.000007995 0.000011245 0.000017659 0.000037888 0.000007569 0.000042470 0.000001108 0.000013336 -0.000002944 -0.000005600 -0.000006642 -0.000043344 0.000001629 0.000017302 0.000007980 -0.000022764 -0.000001976 0.000006635 -0.000000019 -0.000004504 -0.000001702 0.000010082 -0.000023105 -0.000043076 -0.000005860 -0.000008703 -0.000016295 0.000002947 -0.000009993 0.000008234 0.000006037 0.000009241 0.000006529 0.000003998 -0.000003621 0.000007373 -0.000010415 0.000000555 -0.000012939 -0.000007674 -0.000001785 -0.000008892 -0.000001574 0.000004926 0.000004907 -0.000006165 0.000000209 0.000000638 0.000002146 -0.000000565 0.000001935 0.000000915 0.000004776 -0.000003063 -0.000002708 0.000002301 -0.000004315 -0.000002571 -0.000005524 0.000000925 0.000008788 -0.000000682 -0.000000341 0.000000521 -0.000002041 -0.000002613 -0.000001088 -0.000008897 -0.000011370 0.000000038 0.000002926 0.000001129 -0.000002313 -0.000000281 -0.000006384 0.000002165 -0.000002910 0.000002293 -0.000006180 0.000003237 -0.000004917 0.000002053 0.000006222 0.000011051 0.000007229 0.000007039 0.000004065 -0.000004955 0.000009545 0.000003579 264.19739999999985 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000005457 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7747.inp" -scrdir="/scratch/" chk=000005457-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 000005457 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 16 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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| 0.000204 0.000052 0.100964 0.026359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.002997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.6737409993 254 592 254 77 77 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 43 43 43 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 0 264.19739999999985 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500604 0.000000 6.783768 3.819826 0.000000 7.505606 2.369352 5.889687 0.000000 8.249733 2.359373 4.389697 2.458044 0.000000 6.714234 1.479993 2.495941 3.737168 2.759995 0.000000 6.210103 2.533143 1.481077 4.469626 3.219264 1.550727 0.000000 5.770816 1.484242 4.716324 2.795290 3.739751 2.548078 3.530923 0.000000 4.246733 2.519332 4.687765 3.788451 4.685396 3.190514 3.590566 1.524781 0.000000 7.342796 1.378056 4.598626 1.385955 1.387056 2.480582 3.238070 2.492433 3.531593 0.000000 7.421931 4.963320 1.475967 6.755025 4.999706 3.760539 2.472343 5.976213 5.859110 5.480023 0.000000 6.140388 4.453481 1.475991 6.694047 5.577924 3.202762 2.467551 4.940662 4.613734 5.504832 2.446450 0.000000 3.762651 3.573467 4.861115 5.145324 5.838024 3.810135 4.131358 2.560739 1.412011 4.773436 6.095253 4.349157 0.000000 3.685367 3.179292 5.137785 3.820892 4.858555 3.954967 3.923993 2.558026 1.422487 3.782876 6.042270 5.201261 2.433147 0.000000 2.498168 4.784626 5.446669 6.231948 6.912723 4.920809 4.873528 3.869721 2.468470 5.906710 6.493758 4.720480 1.415891 2.828033 0.000000 2.385384 4.482474 5.690410 5.169052 6.088543 5.023987 4.688449 3.854815 2.461077 5.119133 6.438303 5.517246 2.816077 1.404454 2.455863 0.000000 1.404592 5.149346 5.831858 6.236493 7.015156 5.435710 5.115220 4.370299 2.845547 6.044964 6.653743 5.294608 2.441632 2.444384 1.415528 1.419733 0.000000 8.583525 3.587665 6.811287 1.357182 2.784912 4.812961 5.414679 4.151783 5.095090 2.332412 7.494991 7.772032 6.474100 4.940623 7.504681 6.205197 7.384521 0.000000 9.227188 3.580244 5.597640 2.780837 1.358074 4.117974 4.463992 4.822816 5.777758 2.331087 6.002016 6.857765 7.024680 5.762638 8.066368 6.972875 8.038525 2.400789 0.000000 9.441491 4.126289 6.753316 2.437701 2.440420 5.035066 5.479675 5.058547 6.018538 2.748445 7.227930 7.911996 7.368716 5.862811 8.396086 7.086717 8.268055 1.415236 1.415060 0.000000 1.464003 7.447686 7.367813 8.684112 9.338962 7.494408 7.029104 6.649046 5.150594 8.435508 8.032935 6.463400 4.303292 4.894734 2.888588 3.725964 2.451896 9.835125 10.405419 10.697112 0.000000 7.808992 2.121608 2.768366 4.018662 2.512344 1.102629 2.163269 3.355869 4.229030 2.682123 3.870701 3.710528 4.855515 4.980266 6.000277 6.091907 6.537715 4.899195 3.792720 4.873833 8.575278 0.000000 6.504337 2.091685 2.699420 4.447804 3.803785 1.104904 2.191527 2.553706 3.063923 3.341864 4.143719 2.892300 3.292132 4.122258 4.444955 5.085921 5.221165 5.635674 5.154123 5.998240 7.100510 1.791392 0.000000 5.127337 2.713092 2.166111 4.500559 3.789592 2.193041 1.116553 3.331625 2.943042 3.497992 3.007548 2.633168 3.457542 3.049942 3.997225 3.638374 4.071136 5.522030 4.973661 5.787927 6.012064 3.084270 2.608231 0.000000 6.836762 2.827309 2.114997 4.268246 2.643742 2.155776 1.103902 4.060553 4.252601 3.039192 2.525328 3.381989 5.015108 4.333932 5.739177 5.139885 5.788991 4.976813 3.714737 4.812370 7.782866 2.414033 3.075494 1.793650 0.000000 6.225471 2.082974 5.692611 2.240241 3.890713 3.431251 4.408079 1.102627 2.171577 2.514951 6.879971 6.012830 3.318376 2.819900 4.530146 4.162133 4.862516 3.534990 4.729867 4.655550 7.196692 4.088779 3.580778 4.194413 4.751618 0.000000 6.255395 2.109098 4.919684 3.612594 4.351468 2.754496 3.978009 1.107758 2.165029 3.225380 6.304343 4.970880 2.640157 3.460978 4.053046 4.622983 4.860002 4.932790 5.483810 5.793224 6.933720 3.425266 2.366837 3.927847 4.653573 1.794070 0.000000 6.832085 5.347524 2.180841 7.005703 5.470340 4.328557 2.843232 6.238579 5.874151 5.843138 1.120059 2.793508 6.092114 5.830140 6.270976 6.010596 6.227042 7.736995 6.415403 7.535649 7.471089 4.644620 4.718586 2.979870 2.856243 7.111641 6.688854 0.000000 8.128465 4.965898 2.120048 6.493335 4.483858 3.869895 2.692461 6.170156 6.246946 5.214399 1.103986 3.398318 6.693413 6.360260 7.211295 6.894067 7.301162 7.060563 5.320403 6.606912 8.865612 3.758092 4.485335 3.402977 2.298980 6.967650 6.569706 1.800334 0.000000 8.110607 5.854856 2.120547 7.750147 5.919583 4.534332 3.417656 6.827781 6.716800 6.438361 1.105844 2.676149 6.793078 7.001399 7.144960 7.340599 7.408300 8.502104 6.917215 8.195155 8.567526 4.531945 4.749649 3.973698 3.568373 7.781125 7.029463 1.797992 1.787330 0.000000 5.983283 4.048850 2.128951 6.384378 5.544928 2.884131 2.687818 4.304784 4.052273 5.263036 3.404638 1.104018 3.634790 4.898926 4.184073 5.322559 5.006491 7.562115 6.885158 7.849057 6.247514 3.482164 2.226590 2.810310 3.748600 5.405404 4.147844 3.813149 4.231186 3.675504 0.000000 5.265401 4.832848 2.173572 6.941211 6.047160 3.806577 2.833964 5.157845 4.504624 5.867496 2.780485 1.120308 4.152523 4.865930 4.201685 4.910692 4.590316 8.028727 7.288660 8.249398 5.569062 4.498205 3.558457 2.559774 3.693152 6.196734 5.326021 2.662054 3.801150 3.107408 1.794608 0.000000 6.969285 5.428014 2.121758 7.694071 6.409414 4.081970 3.414095 5.944069 5.668468 6.455879 2.683939 1.105291 5.291571 6.295062 5.594092 6.555446 6.227159 8.742842 7.664471 8.798088 7.131237 4.390942 3.709686 3.702108 4.215302 7.026714 5.865114 3.130252 3.672717 2.436361 1.785270 1.802896 0.000000 4.661073 3.776982 4.958328 5.543984 6.107712 3.833417 4.417417 2.765573 2.172827 5.081084 6.313128 4.332258 1.097738 3.430738 2.171757 3.913793 3.432356 6.900324 7.350447 7.764071 4.957509 4.761691 3.053815 3.974956 5.388138 3.588488 2.383302 6.470703 6.937847 6.892996 3.413904 4.347383 5.149228 0.000000 4.553009 3.077266 5.430473 3.083179 4.308743 4.080704 4.062698 2.752604 2.178911 3.263503 6.220259 5.767045 3.426328 1.096252 3.924271 2.168251 3.437522 4.042616 5.019065 4.968703 5.857756 4.980117 4.500115 3.324644 4.200800 2.714805 3.814907 6.024845 6.352587 7.253934 5.555303 5.510576 6.872091 4.336549 0.000000 2.791319 5.659060 5.929902 7.239090 7.830841 5.631494 5.587459 4.735566 3.451004 6.858339 6.973153 4.967773 2.175476 3.922083 1.094183 3.455578 2.192551 8.535471 9.031705 9.415535 2.587744 6.669974 4.999708 4.778119 6.531401 5.437736 4.722614 6.760140 7.792782 7.489593 4.382739 4.428019 5.683505 2.488542 5.018305 0.000000 2.559989 5.235345 6.340452 5.599516 6.543496 5.819568 5.322621 4.743244 3.461071 5.662871 6.896471 6.266017 3.910217 2.186617 3.436444 1.094382 2.167129 6.464005 7.279256 7.300578 4.020777 6.846986 6.010248 4.258052 5.603411 4.920536 5.600771 6.336434 7.285909 7.830745 6.207860 5.575745 7.288890 5.007871 2.521758 4.348063 0.000000 8.912593 4.448177 7.815425 2.082040 3.880801 5.772352 6.388298 4.737295 5.599985 3.312472 8.515663 8.707069 6.979033 5.344595 7.955789 6.543239 7.762572 1.096594 3.415466 2.194056 10.193250 5.923206 6.520767 6.387474 5.990633 3.925398 5.508845 8.698998 8.107384 9.539721 8.451722 8.902805 9.706990 7.441028 4.403710 8.995703 6.718065 0.000000 10.014169 4.438230 5.810858 3.876861 2.081807 4.697304 4.876643 5.777768 6.697043 3.311440 5.997115 7.180561 7.887894 6.675037 8.899385 7.823413 8.865619 3.415072 1.096682 2.193073 11.175833 4.199301 5.753369 5.511362 3.999178 5.774092 6.385377 6.461670 5.161802 6.831897 7.328158 7.662564 7.882733 8.187248 5.955829 9.837587 8.093299 4.357505 0.000000 10.360530 5.218148 7.714740 3.425567 3.427730 6.096792 6.479517 6.122179 7.060834 3.840333 8.078411 8.923202 8.426983 6.822206 9.425433 7.997794 9.230591 2.198137 2.197982 1.091888 11.654325 5.875638 7.072975 6.792930 5.734446 5.653915 6.852319 8.365257 7.374527 9.031384 8.903434 9.252384 9.787351 8.841226 5.870646 10.458706 8.120156 2.561774 2.560263 0.000000 2.133897 7.323269 6.751715 8.817313 9.202468 7.153763 6.618580 6.647724 5.205610 8.397240 7.387934 5.714153 4.231070 5.129769 2.876028 4.099628 2.778032 10.007408 10.341295 10.774913 1.107746 8.195893 6.692425 5.673005 7.437574 7.340114 6.848281 6.854043 8.297697 7.815118 5.543992 4.802921 6.272485 4.752759 6.133698 2.381316 4.524513 10.472697 11.047842 11.764859 0.000000 2.048116 8.403633 8.195924 9.536590 10.195516 8.457766 7.883971 7.645799 6.130212 9.326029 8.728923 7.309392 5.369452 5.717058 3.961294 4.433223 3.328990 10.630090 11.212364 11.475869 1.099892 9.536528 8.118090 6.839686 8.572720 8.150217 7.986937 8.065842 9.558945 9.245348 7.192618 6.343119 7.933363 6.054006 6.601067 3.681547 4.487016 10.951533 11.961262 12.396333 1.804596 0.000000 2.133659 7.617733 7.885867 8.818544 9.662765 7.753562 7.499304 6.641023 5.200519 8.652702 8.699702 6.940777 4.227549 5.122766 2.874353 4.093043 2.775027 10.011412 10.746227 10.972010 1.107721 8.833676 7.260211 6.525431 8.312372 7.126581 6.805844 8.240631 9.528333 9.231405 6.557745 6.158801 7.610690 4.748542 6.123987 2.382174 4.514924 10.310410 11.577264 11.944521 1.809284 1.804726 0.000000 C16H22N4O 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 0 264.19739999999985 AuxInfo=1/0/N:11,12,21,20,13,14,15,16,18,19,7,6,8,9,17,10,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.2,18.2/rA:43ONNN2N2CCCC3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3s6;s2;s8;s2s4s5;s3;s3;s9;s9;s13;s14;s1s15s16;s4;s5;s18s19;s1;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3970887 0.1834369 0.1423507 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= 14535 NPrTT= 73660 LenC2= 12717 LenP2D= 39886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.41D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -915.572492659816 -915.658365239796 -0.085872579980 -915.840799075379 -0.182433835583 -915.849378769725 -0.008579694347 -915.870145786753 -0.020767017028 -915.871572157947 -0.001426371194 -915.871712024327 -0.000139866381 -915.871741202299 -0.000029177972 -915.871688905309 0.000052296989 -915.871691368440 -0.000002463130 -915.871690075565 0.000001292874 -915.871692474916 -0.000002399351 -915.871692547386 -0.000000072469 -915.871692550124 -0.000000002739 -915.871692550370 -0.000000000246 -915.871692550424 -0.000000000054 -915.871692550449 -0.000000000025 -915.871692550 17 9.113661454597e+02 -5.415181570280e+03 1.946269991270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.89D+02 1.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D+02 2.80D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.99D-01 8.02D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.52D-04 9.94D-04. 79 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.61D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.33D-12 9.78D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.46D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.747 24.010 183.128 18.605 12.600 159.629 465.777 42.493 320.197 48.675 43.973 320.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5799.100S 2017-04-14T04:45:11.000+02:00 -18.79240 -14.02508 -13.99617 -13.99467 -13.98041 -9.99373 -9.96397 -9.95185 -9.94568 -9.94499 -9.92754 -9.91764 -9.90800 -9.90740 -9.90710 -9.90669 -9.90337 -9.90295 -9.90290 -9.90191 -9.90183 -0.96772 -0.91706 -0.84923 -0.82406 -0.80947 -0.77589 -0.71313 -0.69782 -0.67949 -0.66803 -0.64638 -0.62774 -0.61239 -0.60022 -0.58096 -0.55322 -0.54525 -0.52139 -0.51255 -0.48118 -0.47236 -0.46500 -0.43411 -0.43198 -0.42868 -0.41776 -0.41313 -0.40849 -0.39958 -0.39823 -0.38266 -0.38057 -0.37816 -0.37647 -0.36908 -0.36090 -0.35248 -0.34459 -0.33840 -0.33378 -0.33296 -0.31934 -0.31419 -0.31164 -0.30713 -0.28885 -0.27930 -0.27593 -0.27304 -0.26857 -0.24824 -0.22709 -0.19441 -0.18911 -0.18031 -0.15062 -0.06724 -0.03912 -0.03647 -0.02565 0.04322 0.07424 0.07906 0.08403 0.08932 0.09459 0.09953 0.10429 0.11411 0.11660 0.12016 0.12383 0.12874 0.13393 0.13781 0.13846 0.14475 0.14842 0.14988 0.15766 0.16112 0.16532 0.16743 0.17463 0.18307 0.18539 0.18957 0.19274 0.19326 0.20024 0.20611 0.21581 0.21898 0.22235 0.22977 0.23181 0.23607 0.24068 0.24829 0.25313 0.26320 0.26912 0.27543 0.28610 0.28899 0.29234 0.29940 0.30463 0.31471 0.32016 0.32330 0.32816 0.33328 0.33675 0.34033 0.34203 0.35193 0.35444 0.35975 0.36885 0.37696 0.37851 0.38189 0.38637 0.38905 0.39343 0.40203 0.40628 0.40923 0.41647 0.42333 0.43250 0.43443 0.43763 0.44124 0.45476 0.46137 0.47196 0.48039 0.49201 0.49822 0.50729 0.52005 0.54097 0.55360 0.56103 0.58881 0.59601 0.60013 0.61178 0.63055 0.64248 0.65097 0.66425 0.67961 0.68952 0.70853 0.72514 0.72803 0.74826 0.76311 0.78082 0.78856 0.80202 0.80856 0.82377 0.84419 0.85858 0.86104 0.86478 0.88410 0.89827 0.91780 0.92793 0.93972 0.94370 0.95658 0.97522 0.98074 1.00027 1.03219 1.03631 1.04198 1.04407 1.05359 1.06371 1.08119 1.10480 1.11293 1.11943 1.12988 1.13460 1.13866 1.14950 1.16812 1.18076 1.20856 1.21824 1.23933 1.25922 1.27904 1.30076 1.33363 1.34381 1.39747 1.44889 1.45299 1.47330 1.50962 1.55674 1.58882 1.78993 22.29682 22.37538 22.44321 22.51109 22.51885 22.52390 22.53517 22.57648 22.58177 22.60284 22.61526 22.66087 22.66650 22.68367 22.71860 22.78554 31.49703 31.53358 31.55587 31.57634 41.55988 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 O N N N N 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 -0.266221 -0.095716 -0.083701 -0.090104 -0.066633 -0.354489 -0.378734 -0.606214 0.548672 0.099047 -0.621048 -0.613674 -0.456554 -0.355888 -0.354801 -0.357482 0.319546 -0.297671 -0.292495 -0.196340 -0.538176 0.249674 0.207221 0.212032 0.253366 0.275337 0.221768 0.187701 0.232533 0.217770 0.218159 0.192111 0.220367 0.226231 0.254637 0.239006 0.249345 0.241477 0.241562 0.232670 0.219560 0.245361 0.220788 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 O N N N N C C C C C C C C C C C C C C C C -0.266221 -0.095716 -0.083701 -0.090104 -0.066633 0.102406 0.086664 -0.109110 0.548672 0.099047 0.016956 0.016963 -0.230323 -0.101251 -0.115796 -0.108137 0.319546 -0.056194 -0.050933 0.036330 0.147533 0.00000 7.33711797e-01 1.96223429e-01 1.06340804e-01 2.83747102e+02 2.40100215e+01 1.83128369e+02 1.86048277e+01 1.26004357e+01 1.59628605e+02 -8.4530 -4.4187 -0.0004 0.0000 0.0005 2.5177 14.1999 19.8409 35.0761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8750 19.8185 35.0088 35.8171 47.4553 59.9622 85.2707 100.1718 123.7465 147.5518 155.7352 179.8932 205.3707 214.2303 240.5592 242.6377 256.4903 299.3264 313.3273 338.0575 359.3668 375.6916 408.6658 411.8808 424.7007 436.8237 440.3294 502.9379 517.0373 528.0433 566.3128 607.1076 627.6044 633.9076 704.8544 740.4546 763.3032 774.9633 783.0447 794.0115 809.7819 818.6486 827.6495 845.2691 924.6373 936.4696 950.0196 955.3071 964.1578 972.6096 988.6302 999.1951 1008.7749 1022.1590 1035.1751 1051.8353 1056.7494 1072.2310 1082.2038 1090.5040 1112.1364 1114.1806 1135.4013 1148.9449 1156.4910 1176.6074 1190.6220 1214.3564 1227.2966 1236.4149 1259.3114 1266.8092 1279.9463 1296.7697 1306.1977 1309.9910 1325.0006 1356.3854 1370.7821 1379.5438 1388.2559 1404.4948 1417.7028 1418.7885 1436.2021 1437.7840 1446.1692 1459.9617 1466.9689 1468.6200 1469.7791 1473.4114 1474.4343 1483.7960 1487.2432 1501.1971 1504.9474 1517.2941 1567.7670 1585.2379 1623.1156 2847.9743 2858.5820 2897.3120 2957.9993 2986.7486 3015.0501 3017.4982 3020.6894 3044.6581 3051.8384 3070.8125 3075.3705 3079.4545 3089.6204 3113.2943 3124.6141 3124.7051 3125.4026 3134.1994 3159.0187 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