Gaussian 09 GINC-KIMIK2020 CBGUSER 000019210 EM64L-G09RevD.01 24-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 280.1967999999998 0 1 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23312.inp" -scrdir="/scratch/" chk=000019210.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 000019210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 19 19 20 20 21 22 22 22 16 22 18 39 7 8 11 9 10 13 13 19 13 20 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 17 34 18 18 35 21 36 21 37 38 40 41 42 1.3623 1.4262 1.3621 0.9727 1.4679 1.4682 1.4624 1.466 1.4683 1.3994 1.3603 1.3492 1.3603 1.3491 1.5307 1.0949 1.0989 1.5304 1.0985 1.0968 1.0974 1.0969 1.0964 1.0976 1.5057 1.0979 1.0985 1.3878 1.3877 1.3948 1.087 1.3949 1.0862 1.3949 1.3948 1.0866 1.3797 1.0848 1.38 1.0847 1.0817 1.0945 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 18 7 7 8 9 9 10 13 13 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 3 3 3 12 12 31 11 11 14 4 4 5 12 12 16 12 12 17 1 1 14 15 15 18 2 2 16 5 5 21 6 6 21 19 19 20 1 1 1 40 40 41 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 39 8 11 11 10 13 13 19 20 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 15 15 5 6 6 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 21 36 36 21 37 37 20 38 38 40 41 42 41 42 42 117.027 108.5388 109.885 110.5463 110.5245 115.6373 119.7323 118.0257 116.0853 116.0783 111.0749 112.6217 110.4287 106.3702 109.2362 106.9205 111.0186 110.7284 109.9873 109.5019 108.1881 107.3104 110.5469 109.6016 111.0189 110.3659 107.4712 107.7805 110.532 111.8787 109.3288 107.2801 110.3091 107.4524 111.8703 109.9737 110.4384 107.2234 110.2924 106.8687 119.4696 119.4983 121.0321 117.6568 117.6527 124.6904 119.4852 121.3023 119.2061 119.4753 121.2263 119.2984 119.4679 120.5329 119.9991 120.008 119.6401 120.3519 120.546 119.4537 120.0003 123.7536 115.2834 120.963 123.7588 115.2887 120.9524 115.6336 122.1898 122.1767 110.8146 110.3835 108.2643 110.0151 108.6491 108.6506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 39 39 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 20 20 13 13 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 1 1 14 14 15 15 35 35 5 5 36 36 6 6 37 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 14 18 40 41 42 16 17 9 23 24 9 23 24 10 25 26 10 25 26 12 31 32 12 31 32 7 27 28 7 27 28 8 29 30 8 29 30 5 6 5 6 4 6 21 36 4 5 21 37 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 14 15 14 15 14 15 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 16 20 38 20 38 19 38 19 38 90.1095 -90.0025 59.0767 -63.0558 178.1356 -2.5638 177.4545 -60.017 -179.2133 61.3362 177.725 58.5287 -60.9218 60.045 -61.8116 179.7524 -177.6841 60.4593 -57.9767 -59.9976 -179.0342 63.2596 178.1201 59.0835 -58.6227 -49.5908 72.2797 -168.767 159.4481 -78.6815 40.2718 49.6423 169.1279 -71.9677 -158.8795 -39.3939 79.5105 -0.0036 179.9563 -150.2845 29.6755 179.9643 0.0075 0.0156 179.9953 -179.968 -0.0112 -0.0079 -179.9984 53.7742 -67.6452 175.0756 176.651 55.2316 -62.0475 -68.2754 170.3053 53.0261 -53.8179 -176.0422 67.2115 68.7517 -53.4727 -170.219 -174.5933 63.1823 -53.564 -45.0225 134.9959 75.6275 -104.3541 -168.3622 11.6562 -179.9929 -0.9189 -0.0116 179.0624 179.9791 0.0511 -0.0022 -179.9302 179.9121 0.0235 0.8185 -179.0701 0.0041 -179.9883 179.9336 -0.0588 0.1094 -179.9091 179.9968 -0.0217 179.9895 0.0078 -0.0181 -179.9999 -0.0323 179.9908 179.9891 0.0122 0.0282 -179.9949 -179.9818 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12399 LenP2D= 39054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.41D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00540 0.00675 0.00742 0.00859 0.00992 0.01278 0.01587 0.01647 0.01735 0.01803 0.02148 0.02162 0.02167 0.02187 0.02193 0.02215 0.02234 0.02286 0.02334 0.02343 0.02352 0.02359 0.02372 0.02380 0.02628 0.02893 0.03926 0.04270 0.04672 0.04768 0.04916 0.05469 0.05701 0.06143 0.06172 0.06580 0.07935 0.08774 0.08922 0.08999 0.09084 0.09166 0.09949 0.09994 0.10199 0.10769 0.12673 0.13420 0.14760 0.15217 0.15818 0.15999 0.16001 0.16002 0.16005 0.16110 0.16160 0.16389 0.16527 0.17223 0.17849 0.21576 0.22056 0.22173 0.22652 0.23175 0.23256 0.24104 0.24543 0.24983 0.25038 0.25172 0.25343 0.28043 0.28627 0.29857 0.31189 0.32591 0.33336 0.33807 0.33834 0.33854 0.33914 0.33965 0.33985 0.34020 0.34075 0.34183 0.34254 0.34264 0.34378 0.34509 0.34555 0.35215 0.35247 0.35286 0.35425 0.35500 0.35821 0.35994 0.36269 0.36938 0.39330 0.43026 0.43119 0.45772 0.46240 0.46576 0.47069 0.47440 0.47760 0.48497 0.50692 0.51674 0.52047 0.52278 0.53006 0.53944 0.55356 RFO step: Lambda=-1.79141557D-07. 1 2 3 0.00184561 0.00000140 0.00000000 0.00000340 0.00000335 0.00000335 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 A76 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 2.67121 2.76490 2.64476 1.87885 2.80741 2.80525 2.80577 2.78865 2.78645 2.60446 2.61757 2.56576 2.61779 2.56595 2.91045 2.08675 2.11561 2.91217 2.11592 2.09040 2.09682 2.07895 2.07928 2.09687 2.88194 2.09649 2.11561 2.68464 2.67033 2.65388 2.06914 2.67604 2.07175 2.69421 2.65401 2.06720 2.67450 2.07223 2.67429 2.07223 2.06341 2.09149 2.09135 2.07848 2.04960 1.88782 1.93178 1.96714 1.96296 2.00454 2.13982 2.13858 2.03067 2.03051 1.92837 1.89619 1.94065 1.90975 1.90586 1.88224 1.92803 1.94902 1.89865 1.89931 1.90410 1.88378 1.92209 1.90327 1.88958 1.90183 1.94369 1.90290 1.92075 1.88928 1.90441 1.94437 1.90185 1.90274 1.97230 1.86183 1.95451 1.91055 1.90258 1.85788 2.08932 2.11206 2.08108 2.05149 2.05083 2.18087 2.08991 2.06068 2.13240 2.11243 2.08878 2.08197 2.20592 1.96873 2.10853 2.08830 2.12208 2.07277 2.09498 2.10211 2.08608 2.14937 2.01846 2.11536 2.14946 2.01850 2.11523 2.02549 2.12885 2.12884 1.93571 1.93556 1.84226 1.91301 1.91807 1.91824 0.00133 -3.13915 1.06651 -1.06336 -3.14008 0.00065 -3.13404 -1.03007 -3.12524 1.08916 3.03776 0.94259 -1.12620 1.03202 -1.08432 3.12159 -3.03350 1.13335 -0.94393 -1.19535 2.98751 0.96145 2.88917 0.78885 -1.23721 -0.92650 1.15957 -3.05537 2.23802 -1.95909 0.10916 0.92785 3.05653 -1.15813 -2.23666 -0.10798 1.96055 -0.01168 3.12926 -3.12859 0.01235 3.13723 -0.00366 -0.00003 3.14090 -3.13714 0.00375 -0.00016 -3.14127 0.95288 -1.13406 3.04936 3.03989 0.95295 -1.14681 -1.18681 3.00943 0.90967 -0.95702 -3.05267 1.13052 1.18856 -0.90709 -3.00709 -3.04330 1.14424 -0.95576 -0.69520 2.48771 1.37706 -1.72322 -2.88037 0.30254 -3.09855 0.06350 0.00246 -3.11867 3.09229 -0.04958 -0.00819 3.13313 -3.13567 0.00474 -0.01541 3.12500 0.00663 3.14069 -3.13469 -0.00063 -0.00051 3.13424 -3.14107 -0.00631 3.13535 0.00063 0.00108 -3.13364 0.00316 -3.13918 -3.13773 0.00311 -0.00306 3.13928 3.13802 -0.00282 -0.00002 -0.00005 0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00005 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00008 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00011 0.00012 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 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-0.00011 -0.00014 -0.00013 0.00028 0.00026 0.00027 -0.00003 0.00003 0.00005 -0.00038 -0.00032 -0.00030 0.00032 0.00054 0.00035 0.00119 0.00141 0.00122 -0.00051 -0.00055 -0.00047 -0.00139 -0.00143 -0.00135 -0.00034 -0.00031 0.00059 0.00062 0.00028 0.00025 -0.00011 0.00002 -0.00024 -0.00021 0.00003 -0.00011 -0.00005 -0.00030 -0.00015 -0.00003 -0.00028 -0.00013 -0.00005 -0.00030 -0.00015 0.00046 0.00060 0.00053 0.00048 0.00061 0.00055 0.00040 0.00053 0.00046 0.00137 0.00174 0.00141 0.00178 0.00123 0.00160 0.00029 0.00020 -0.00007 -0.00016 -0.00036 -0.00059 0.00001 -0.00022 0.00037 0.00013 0.00047 0.00022 0.00000 0.00002 0.00023 0.00025 -0.00044 -0.00033 -0.00023 -0.00012 0.00016 0.00005 0.00014 0.00003 -0.00004 0.00001 -0.00018 -0.00013 0.00009 0.00004 0.00023 0.00018 -0.00007 -0.00013 -0.00003 -0.00010 -0.00017 -0.00015 -0.00033 -0.00007 0.00011 0.00002 -0.00002 0.00004 0.00002 0.00004 0.00003 0.00000 0.00009 0.00002 0.00009 0.00002 0.00001 0.00005 0.00000 -0.00003 0.00002 0.00002 0.00010 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 0.00001 0.00009 0.00005 -0.00001 -0.00007 -0.00005 0.00010 0.00022 0.00021 0.00012 -0.00031 0.00021 -0.00003 0.00007 0.00004 0.00003 0.00006 0.00002 -0.00014 -0.00001 0.00013 0.00001 0.00009 -0.00009 -0.00010 -0.00005 -0.00002 0.00008 -0.00002 0.00014 -0.00005 -0.00013 0.00008 -0.00004 -0.00005 -0.00010 -0.00008 0.00019 0.00017 0.00009 0.00009 -0.00019 -0.00008 -0.00010 0.00014 -0.00010 -0.00005 -0.00033 0.00035 -0.00001 0.00007 0.00006 -0.00012 0.00002 0.00006 -0.00008 -0.00011 0.00017 -0.00005 0.00002 -0.00001 -0.00001 0.00008 -0.00008 0.00000 0.00004 -0.00002 -0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00006 0.00000 0.00017 -0.00026 -0.00006 0.00011 -0.00009 0.00014 -0.00017 0.00011 -0.00012 -0.00008 -0.00019 -0.00002 -0.00008 -0.00013 -0.00055 -0.00061 -0.00066 -0.00021 -0.00019 -0.00020 0.00032 0.00034 0.00034 -0.00040 -0.00033 -0.00031 -0.00088 -0.00081 -0.00079 0.00019 0.00040 0.00028 -0.00093 -0.00073 -0.00085 -0.00042 -0.00051 -0.00034 0.00070 0.00061 0.00078 0.00083 0.00113 -0.00039 -0.00009 0.00039 0.00006 -0.00011 0.00013 -0.00033 0.00000 -0.00002 -0.00030 0.00001 -0.00016 -0.00006 0.00008 -0.00009 0.00001 0.00001 -0.00017 -0.00006 0.00046 0.00053 0.00040 0.00050 0.00057 0.00044 0.00033 0.00040 0.00027 0.00173 0.00219 0.00183 0.00228 0.00156 0.00201 0.00043 0.00009 -0.00001 -0.00036 -0.00050 -0.00065 -0.00006 -0.00020 0.00036 0.00011 0.00072 0.00048 0.00003 0.00002 0.00017 0.00017 -0.00046 -0.00036 -0.00025 -0.00014 0.00018 0.00007 0.00018 0.00008 0.00009 0.00005 -0.00015 -0.00020 -0.00003 0.00002 0.00027 0.00031 2.67114 2.76476 2.64473 1.87876 2.80725 2.80510 2.80544 2.78859 2.78656 2.60448 2.61755 2.56580 2.61781 2.56599 2.91049 2.08674 2.11570 2.91219 2.11601 2.09042 2.09684 2.07901 2.07928 2.09683 2.88196 2.09652 2.11571 2.68464 2.67033 2.65391 2.06915 2.67603 2.07178 2.69425 2.65400 2.06722 2.67455 2.07223 2.67432 2.07223 2.06342 2.09158 2.09140 2.07847 2.04953 1.88777 1.93188 1.96736 1.96317 2.00466 2.13952 2.13879 2.03064 2.03057 1.92841 1.89622 1.94071 1.90977 1.90572 1.88224 1.92816 1.94903 1.89874 1.89922 1.90400 1.88373 1.92208 1.90336 1.88956 1.90197 1.94363 1.90277 1.92082 1.88924 1.90436 1.94427 1.90177 1.90294 1.97247 1.86192 1.95460 1.91037 1.90251 1.85778 2.08946 2.11196 2.08102 2.05115 2.05117 2.18086 2.08998 2.06075 2.13228 2.11246 2.08884 2.08189 2.20581 1.96890 2.10847 2.08832 2.12207 2.07276 2.09506 2.10203 2.08608 2.14941 2.01845 2.11533 2.14939 2.01854 2.11525 2.02549 2.12884 2.12886 1.93577 1.93556 1.84243 1.91275 1.91801 1.91836 0.00124 -3.13902 1.06634 -1.06324 -3.14020 0.00057 -3.13423 -1.03009 -3.12532 1.08903 3.03722 0.94198 -1.12685 1.03181 -1.08451 3.12139 -3.03318 1.13368 -0.94360 -1.19576 2.98718 0.96114 2.88829 0.78804 -1.23800 -0.92631 1.15997 -3.05509 2.23709 -1.95982 0.10831 0.92743 3.05602 -1.15847 -2.23595 -0.10737 1.96133 -0.01085 3.13039 -3.12898 0.01226 3.13762 -0.00360 -0.00014 3.14102 -3.13747 0.00375 -0.00017 -3.14156 0.95290 -1.13422 3.04931 3.03997 0.95285 -1.14680 -1.18680 3.00926 0.90961 -0.95655 -3.05214 1.13092 1.18906 -0.90652 -3.00665 -3.04296 1.14464 -0.95549 -0.69347 2.48989 1.37888 -1.72094 -2.87881 0.30455 -3.09812 0.06359 0.00245 -3.11903 3.09178 -0.05023 -0.00824 3.13293 -3.13531 0.00485 -0.01469 3.12547 0.00666 3.14072 -3.13452 -0.00046 -0.00098 3.13389 -3.14132 -0.00646 3.13554 0.00070 0.00127 -3.13357 0.00325 -3.13913 -3.13789 0.00291 -0.00309 3.13930 3.13829 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.007535 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.927692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 19 19 20 20 21 22 22 22 16 22 18 39 7 8 11 9 10 13 13 19 13 20 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 17 34 18 18 35 21 36 21 37 38 40 41 42 1.4135 1.4631 1.3995 0.9942 1.4856 1.4845 1.4847 1.4757 1.4745 1.3782 1.3852 1.3577 1.3853 1.3578 1.5401 1.1043 1.1195 1.5411 1.1197 1.1062 1.1096 1.1001 1.1003 1.1096 1.5251 1.1094 1.1195 1.4206 1.4131 1.4044 1.0949 1.4161 1.0963 1.4257 1.4044 1.0939 1.4153 1.0966 1.4152 1.0966 1.0919 1.1068 1.1067 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 18 7 7 8 9 9 10 13 13 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 7 7 27 4 4 4 8 8 29 3 3 3 12 12 31 11 11 14 4 4 5 12 12 16 12 12 17 1 1 14 15 15 18 2 2 16 5 5 21 6 6 21 19 19 20 1 1 1 40 40 41 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 39 8 11 11 10 13 13 19 20 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 14 15 15 5 6 6 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 21 36 36 21 37 37 20 38 38 40 41 42 41 42 42 117.4336 108.1642 110.683 112.7089 112.4696 114.8516 122.6029 122.5318 116.3489 116.3394 110.4875 108.6439 111.1909 109.4205 109.1978 107.8446 110.4681 111.6705 108.7846 108.8225 109.0969 107.9327 110.1279 109.0496 108.2651 108.967 111.365 109.0283 110.0507 108.2478 109.1147 111.404 108.9681 109.0192 113.0046 106.6751 111.9851 109.4666 109.01 106.4489 119.7094 121.0119 119.2369 117.5415 117.5039 124.9546 119.7431 118.0685 122.1775 121.0336 119.6783 119.2881 126.3901 112.8001 120.8097 119.6511 121.5865 118.7611 120.0333 120.4421 119.5234 123.1496 115.6493 121.201 123.1547 115.6516 121.1937 116.0521 121.9743 121.9736 110.9078 110.8995 105.554 109.6074 109.8973 109.9072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 16 39 39 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 20 20 13 13 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 31 31 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 1 1 14 14 15 15 35 35 5 5 36 36 6 6 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 16 16 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 14 18 40 41 42 16 17 9 23 24 9 23 24 10 25 26 10 25 26 12 31 32 12 31 32 7 27 28 7 27 28 8 29 30 8 29 30 5 6 5 6 4 6 21 36 4 5 21 37 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 14 15 14 15 14 15 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 16 20 38 20 38 19 38 19 0.0762 -179.8603 61.1067 -60.9258 -179.9133 0.0374 -179.5672 -59.0185 -179.0628 62.4042 174.0509 54.0066 -64.5264 59.1305 -62.1267 178.8539 -173.8068 64.936 -54.0834 -68.4888 171.1719 55.0869 165.5372 45.1978 -70.8872 -53.0845 66.4384 -175.0597 128.2293 -112.2477 6.2541 53.1617 175.1262 -66.356 -128.1511 -6.1866 112.3312 -0.6692 179.2935 -179.2551 0.7076 179.7501 -0.2095 -0.0017 179.9601 -179.7449 0.2147 -0.009 -179.9813 54.5963 -64.9769 174.7156 174.173 54.5998 -65.7076 -67.9993 172.4275 52.1201 -54.8331 -174.9048 64.7738 68.0993 -51.9724 -172.2938 -174.368 65.5602 -54.7611 -39.832 142.5351 78.8995 -98.7334 -165.033 17.3341 -177.534 3.6384 0.1411 -178.6865 177.1749 -2.8408 -0.469 179.5153 -179.6604 0.2714 -0.8827 179.0491 0.3801 179.9484 -179.6042 -0.0359 -0.0294 179.5789 -179.9698 -0.3615 179.6425 0.0359 0.062 -179.5446 0.181 -179.862 -179.7788 0.1783 -0.1753 179.8677 179.7955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 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2.0605 -1954.2808 -2124.2994 -361.9043 25.2547 -36.8766 52.1085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675530 0.000000 5.303381 6.505442 0.000000 7.322707 8.846793 2.866455 0.000000 8.956049 10.316224 4.959684 2.362969 0.000000 9.632260 11.191588 4.957879 2.362595 2.456896 0.000000 5.594016 6.631037 1.485619 2.472635 4.013217 4.701198 0.000000 6.621797 7.921578 1.484474 2.471275 4.699589 4.009586 2.443069 0.000000 6.216762 7.637788 2.486116 1.475693 2.813907 3.744769 1.540146 2.905985 0.000000 7.169616 8.799621 2.485643 1.474524 3.743358 2.810983 2.906840 1.541052 2.486133 0.000000 5.061921 5.763122 1.484749 4.289144 6.266734 6.263336 2.472775 2.468380 3.825842 3.823336 0.000000 3.783249 4.238924 2.510002 5.250807 7.083453 7.435353 3.079453 3.820223 4.415791 4.969795 1.525059 0.000000 8.611438 10.099879 4.181341 1.378221 1.385160 1.385273 3.615274 3.613008 2.503771 2.501888 5.542842 6.544982 0.000000 2.515127 3.733990 2.948385 5.412647 7.273842 7.693908 3.490410 4.298070 4.467548 5.133323 2.547855 1.420649 6.756746 0.000000 4.214250 3.722836 3.740309 6.390440 8.018196 8.536113 4.042233 4.989775 5.479702 6.223993 2.557971 1.413080 7.606947 2.444596 0.000000 1.413545 2.447195 4.317746 6.642697 8.340827 8.967503 4.649286 5.696443 5.554491 6.470197 3.837179 2.443381 7.955483 1.404373 2.807590 0.000000 3.671739 2.433719 4.911017 7.477462 9.013586 9.715525 5.095722 6.251515 6.413933 7.381223 3.863577 2.462802 8.705416 2.837153 1.416101 2.445103 0.000000 2.364891 1.399549 5.145809 7.590354 9.162351 9.911968 5.351437 6.550254 6.449386 7.490261 4.363711 2.839428 8.863634 2.460888 2.438362 1.425714 1.404441 0.000000 10.293301 11.636923 6.254625 3.583045 1.357740 2.782625 5.331220 5.852742 4.171499 4.832149 7.537717 8.406650 2.330571 8.630131 9.304535 9.693011 10.313990 10.494949 0.000000 10.873697 12.402388 6.253309 3.582841 2.782527 1.357844 5.855072 5.327541 4.834074 4.168679 7.535053 8.698644 2.330635 8.979147 9.744497 10.225270 10.919175 11.140883 2.401050 0.000000 11.242663 12.676194 6.878109 4.125233 2.438863 2.438913 6.188149 6.184935 5.075150 5.072623 8.164957 9.199698 2.747019 9.465605 10.158687 10.621921 11.259736 11.475344 1.415286 1.415175 0.000000 1.463120 4.137617 5.206914 6.856631 8.532940 9.062995 5.576033 6.357789 5.881827 6.638096 5.312165 4.344648 8.117987 2.925652 5.142275 2.458564 4.898349 3.714495 9.842815 10.295474 10.716094 0.000000 4.825982 5.704173 2.115501 3.421727 4.709256 5.702275 1.104258 3.393064 2.173111 3.898587 2.665177 2.677134 4.524694 2.948602 3.480796 3.886295 4.323920 4.495889 6.026876 6.813815 7.021387 4.984194 0.000000 6.489134 7.200022 2.159361 2.788829 3.935234 4.666314 1.119534 2.739645 2.181599 3.336486 2.793655 3.572697 3.643359 4.301115 4.261160 5.425353 5.413193 5.914075 5.135960 5.703032 5.967293 6.606071 1.797333 0.000000 7.440338 8.465315 2.164474 2.782890 4.658882 3.923352 2.744356 1.119697 3.334690 2.177611 2.798896 4.265616 3.634411 5.016292 5.217911 6.393795 6.570305 7.074396 5.693918 5.123738 5.956102 7.313280 3.749389 2.564428 0.000000 6.706414 8.061545 2.117754 3.419662 5.699898 4.701819 3.396201 1.106193 3.899305 2.171162 2.663195 4.002229 4.520700 4.424071 5.189096 5.815932 6.432291 6.698721 6.809919 6.019156 7.015171 6.399168 4.216833 3.747005 1.800031 0.000000 5.577930 7.303471 2.768125 2.116063 3.487205 4.319202 2.171205 3.343949 1.109591 2.794255 4.106168 4.455058 3.166844 4.152041 5.622808 5.136118 6.399769 6.195136 4.803757 5.424359 5.692674 5.053918 2.462360 3.092982 4.042507 4.149988 0.000000 6.787871 8.048208 3.447010 2.098951 2.296271 3.944914 2.194742 3.878673 1.100135 3.409008 4.655250 5.126324 2.568544 5.210977 6.022533 6.158498 6.875721 6.938792 3.596480 4.794849 4.722672 6.524129 2.565866 2.483768 4.108612 4.922882 1.799297 0.000000 8.219540 9.846217 3.446993 2.097844 3.942144 2.291544 3.880581 2.196162 3.409304 1.100307 4.652457 5.919785 2.565654 6.158277 7.138137 7.515157 8.352332 8.520151 4.791197 3.591716 4.718179 7.649205 4.922970 4.112238 2.478453 2.562574 3.783521 4.187973 0.000000 6.683368 8.581117 2.766183 2.115896 4.319226 3.485915 3.343007 2.172030 2.794329 1.109615 4.101986 5.036193 3.166483 4.901533 6.392479 6.170676 7.425063 7.334543 5.424034 4.802519 5.691798 5.966827 4.147697 4.042538 3.090247 2.460095 2.645414 3.783907 1.799354 0.000000 5.394003 6.193293 2.092987 4.788794 6.937484 6.566367 3.396219 2.564299 4.578398 3.989626 1.109416 2.164325 6.042624 2.978877 3.134446 4.246829 4.373981 4.823315 8.176298 7.871202 8.657623 5.550912 3.702321 3.728363 2.958843 2.275245 4.773955 5.509310 4.675567 4.172217 0.000000 5.917781 6.230843 2.168499 4.592267 6.334334 6.386117 2.732171 2.851985 4.194423 4.275887 1.119531 2.165973 5.691871 3.448797 2.644325 4.602352 4.055055 4.854103 7.528987 7.571723 8.144608 6.308339 2.977301 2.585437 2.728065 3.170536 4.713867 4.864031 4.982962 4.789592 1.785369 0.000000 2.834025 4.636503 2.618192 4.797675 6.770942 7.033995 3.305693 3.817741 3.978956 4.419514 2.716380 2.163556 6.158973 1.094940 3.425198 2.192931 3.931638 3.466063 8.121403 8.337097 8.887395 2.660642 2.990896 4.280339 4.711192 3.905637 3.493730 4.836533 5.442926 4.016285 3.013897 3.770373 0.000000 5.309731 4.604094 4.057663 6.620618 8.153605 8.614075 4.306885 5.123820 5.828386 6.466690 2.765024 2.175508 7.747200 3.439025 1.096325 3.903896 2.173994 3.427221 9.377456 9.771609 10.183183 6.220464 3.900037 4.244926 5.118258 5.343552 6.158600 6.314559 7.287283 6.801254 3.306338 2.396560 4.327634 0.000000 4.520610 2.651484 5.870414 8.401668 9.827846 10.603887 5.971770 7.174445 7.326063 8.352292 4.752343 3.460676 9.583274 3.930922 2.196539 3.431109 1.093917 2.155819 11.095872 11.773539 12.066636 5.842500 5.186221 6.155064 7.388883 7.364470 7.377628 7.706672 9.300850 8.457084 5.244941 4.757621 5.025473 2.525520 0.000000 10.701938 11.943832 6.976035 4.442086 2.082041 3.878527 5.894252 6.734399 4.759225 5.784577 8.213971 8.962585 3.310686 9.168369 9.771520 10.135425 10.699852 10.871162 1.096579 3.415650 2.193968 10.303478 6.446948 5.661864 6.565513 7.736841 5.356747 3.979336 5.835031 6.341524 8.940538 8.166526 8.722260 9.842841 11.429893 0.000000 11.697484 13.268654 6.973992 4.441834 3.878431 2.082156 6.736458 5.890282 5.786292 4.756315 8.209662 9.454934 3.310800 9.757859 10.521282 11.044062 11.739399 11.981267 3.415621 1.096577 2.193789 11.077352 7.739878 6.573804 5.649090 6.437886 6.341630 5.838492 3.974552 5.355218 8.429034 8.238091 9.084179 10.515916 12.600626 4.358127 0.000000 12.302390 13.718788 7.959876 5.217136 3.426572 3.426617 7.246767 7.243387 6.139633 6.137026 9.227904 10.268775 3.838926 10.547899 11.199204 11.692176 12.298580 12.529747 2.198171 2.198063 1.091908 11.767164 8.059433 6.977627 6.966115 8.052766 6.744528 5.721773 5.717119 6.743569 9.717756 9.166762 9.974646 11.192283 13.083599 2.561596 2.561353 0.000000 2.113572 0.994247 6.716722 8.926038 10.404970 11.279235 6.861094 8.123389 7.710576 8.870270 6.138376 4.639921 10.186022 3.839738 4.391481 2.440315 3.241585 1.953162 11.729533 12.494423 12.770602 3.510048 5.938419 7.550725 8.773176 8.242601 7.239234 8.137530 9.930379 8.534775 6.533795 6.740799 4.570134 5.362478 3.611564 12.037013 13.361230 13.815335 0.000000 2.126364 4.661212 4.702788 6.007658 7.547830 8.210175 4.872711 5.845327 4.983058 5.951174 5.075743 4.267475 7.211089 2.907788 5.195014 2.772402 5.129528 4.083007 8.838335 9.397707 9.746339 1.106769 4.301301 5.937721 6.799427 6.041027 4.092813 5.562315 6.983343 5.291945 5.458194 6.051638 2.444761 6.229160 6.115391 9.267392 10.217616 10.782420 4.128433 0.000000 2.126206 4.663174 4.987237 6.758252 8.646490 8.871571 5.636838 5.979202 5.978788 6.306139 5.054041 4.267452 8.060469 2.904269 5.199172 2.770950 5.132525 4.083461 9.958566 10.150241 10.710658 1.106697 5.222556 6.671787 6.981487 5.843346 5.177310 6.765646 7.248766 5.573952 5.078391 6.118706 2.450077 6.236237 6.120875 10.523520 10.850836 11.775972 4.130909 1.808805 0.000000 2.052681 4.528197 6.279644 7.767140 9.340141 9.928737 6.590985 7.401430 6.784534 7.585427 6.411326 5.409274 8.981337 3.997572 6.115959 3.340688 5.712411 4.416706 10.618281 11.128008 11.509333 1.099884 5.968871 7.630178 8.377032 7.429728 5.886758 7.362400 8.578232 6.847317 6.632054 7.401669 3.755082 7.206714 6.572439 11.033888 11.910754 12.539221 3.718614 1.806454 1.806504 0.000000 0.7133350 0.1011492 0.0984073 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= 247 247 247 248 248 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12299 LenP2D= 38658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.92D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -989.495523454297 -989.582730226095 -0.087206771798 -989.775606909826 -0.192876683731 -989.790531234543 -0.014924324717 -989.804001410070 -0.013470175527 -989.805502922145 -0.001501512075 -989.805541652698 -0.000038730553 -989.805553857029 -0.000012204331 -989.805359066001 0.000194791028 -989.805359858375 -0.000000792375 -989.805359912826 -0.000000054451 -989.805360562224 -0.000000649398 -989.805360592566 -0.000000030342 -989.805360593701 -0.000000001136 -989.805360594139 -0.000000000438 -989.805360594143 -0.000000000004 -989.805360594178 -0.000000000034 -989.805360594 17 9.865170405401e+02 -5.777754744378e+03 2.066436887538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23923759e-01 5.33243925e-01 4.90789508e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 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 -0.030852999 0.013328357 0.031811240 -0.022978584 0.007156923 -0.017331609 -0.003353611 0.003631594 0.006768268 0.020831316 0.003750271 -0.002357051 -0.007741504 0.011580261 -0.006982146 0.004305436 -0.012203020 0.007592858 0.009580829 0.009709497 0.003820757 0.003227309 0.008471058 0.009029266 -0.002836702 -0.002575679 -0.004364793 -0.004551954 -0.012499849 -0.002918150 -0.008233607 0.000680426 0.007118645 0.021152146 -0.016096388 0.002322008 -0.023912371 -0.008838276 0.000424089 -0.005012786 0.007211889 0.007432172 -0.009112348 -0.000461395 -0.008472473 0.024811246 -0.021997058 -0.004886535 -0.006926903 -0.006690036 -0.009905206 0.002446327 -0.010232604 -0.006830217 -0.015053946 0.019460882 -0.011661879 0.002852693 -0.025858850 0.011422801 0.019981679 0.008739963 -0.002114274 0.008220406 0.016309634 -0.002817842 -0.007682338 -0.000272113 0.002702379 0.003411128 -0.007248663 -0.011388714 0.004461942 -0.007874779 -0.010577480 -0.003418628 -0.002533914 0.004934150 -0.003824614 0.006180408 0.005195167 0.006659718 0.002179282 -0.000344202 0.007153823 0.003397536 -0.003519931 -0.003656065 0.003788176 0.007755780 0.004706861 -0.004904183 0.007123519 -0.000644741 -0.008939634 -0.010791156 0.004789985 0.000477654 0.002602602 0.002688404 -0.004690847 -0.003071794 -0.005659941 0.001961808 -0.002968187 0.000583427 0.007819267 -0.003142534 0.006189759 -0.005232605 0.002546639 0.006282418 0.002616582 -0.000329229 -0.005539941 0.013214279 0.013528307 0.000347157 0.004384870 -0.009936741 0.008718218 0.001087937 -0.002213952 -0.002408645 0.002011339 0.004795446 0.031811240 0.009845416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.836488611732 -989.836576641673 -0.000088029940 -989.836574318726 0.000002322946 -989.836686421701 -0.000112102975 -989.836687243447 -0.000000821745 -989.836687035946 0.000000207500 -989.836687376477 -0.000000340530 -989.836687398517 -0.000000022040 -989.836687398966 -0.000000000450 -989.836687399151 -0.000000000185 -989.836687399134 0.000000000017 -989.836687399 11 9.851083629840e+02 -5.726277929597e+03 2.041619029930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804609 -18.781573 -14.027424 -13.997092 -13.996933 -13.995764 -9.997686 -9.963345 -9.960264 -9.959463 -9.947140 -9.947036 -9.926637 -9.926182 -9.925443 -9.924750 -9.919683 -9.908325 -9.908044 -9.902453 -9.900276 -9.899444 -0.983338 -0.954422 -0.920083 -0.865653 -0.833551 -0.811030 -0.773899 -0.716579 -0.700409 -0.695292 -0.682572 -0.654525 -0.637791 -0.606344 -0.603233 -0.574446 -0.563571 -0.550121 -0.528585 -0.515672 -0.495264 -0.479575 -0.467749 -0.463867 -0.441313 -0.432514 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22.045815 22.045851 22.049173 15.958056 15.955319 15.955601 15.958521 15.956063 15.956067 15.957147 15.957249 15.957191 15.957612 15.957433 15.955070 15.955194 15.953183 15.954687 15.955157 2.470244 2.659646 1.816289 1.726917 1.846188 2.089168 1.582479 1.666480 1.497501 1.702018 1.661306 1.671434 1.675022 1.536048 1.724649 1.621736 1.671382 1.536450 1.668914 1.400843 1.563428 1.239472 1.548637 1.522718 1.246989 1.394235 1.162983 1.176823 1.307606 1.247938 1.336126 1.279158 1.248545 1.471650 1.351693 1.434179 1.282878 1.308206 1.224205 1.282728 1.327561 1.466179 1.629981 1.149299 1.483906 1.605300 2.074811 1.840251 1.842272 1.445744 1.301238 1.381343 1.895773 1.448456 1.892539 1.722744 1.802094 1.669265 1.685150 1.707037 1.502987 1.663212 1.911929 1.712375 1.581435 1.314187 1.690505 1.379008 1.463535 1.426732 1.488039 1.802121 1.353660 1.260323 1.484698 1.404923 1.313003 1.236054 1.420226 1.383992 1.513997 1.666626 1.232176 1.361527 1.387712 1.289665 1.401851 1.563364 1.513924 1.286350 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2.851676 2.651868 2.688259 2.748935 3.042539 2.848085 3.006090 3.440054 2.946185 3.949908 3.219838 3.967424 3.815942 5.080198 5.390776 57.406317 57.403531 57.402000 57.390659 57.404446 57.398883 57.411897 57.413421 57.406606 57.383064 57.398672 57.387879 57.388432 57.388754 57.400083 57.384091 80.071567 80.072764 80.074035 80.069025 105.845506 105.841111 9.851083629840D+02 PT6831.100S 2017-04-24T19:53:19.000+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 O 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 -0.294284 -0.406333 -0.068063 -0.107953 -0.048112 -0.056610 -0.372784 -0.370620 -0.396178 -0.388180 -0.528249 0.536214 0.066361 -0.511013 -0.487758 0.179767 -0.325322 0.108538 -0.303888 -0.304102 -0.185146 -0.534935 0.235911 0.200159 0.192454 0.216084 0.223486 0.242405 0.255501 0.218721 0.231489 0.197976 0.292804 0.247083 0.251573 0.249146 0.249109 0.241981 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22.36103 22.43462 22.50556 22.51204 22.51955 22.54474 22.57645 22.59104 22.61199 22.64260 22.66456 22.66894 22.67590 22.72102 22.79333 31.48295 31.53310 31.54640 31.55093 41.53099 41.54935 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 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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 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 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 1.13228 0.85946 0.93634 0.90592 1.19024 1.10765 1.14154 0.40766 0.31626 0.33111 1.13230 0.85945 0.94793 0.89968 1.11665 1.11053 1.22924 0.37404 0.32004 0.44156 1.15942 0.83086 0.83108 0.75892 0.92917 1.03969 1.03709 0.10579 0.22248 0.18632 1.15913 0.83116 0.81724 0.68671 0.95148 1.10116 1.04011 0.06369 0.28923 0.17982 1.15971 0.83037 0.88426 0.73192 1.04676 0.93681 0.95502 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0.000024105 -0.000011192 0.000008860 -0.000015325 -0.000024865 -0.000009797 -0.000015818 -0.000013462 -0.000013247 -0.000021138 -0.000014390 0.000003544 -0.000015974 -0.000039305 -0.000010125 0.000003879 0.000023131 0.000003454 0.000011343 -0.000028787 -0.000009590 0.000016878 -0.000004294 0.000001065 0.000008904 0.000009746 0.000004408 0.000000208 0.000001480 0.000004702 -0.000000483 -0.000001304 0.000011311 -0.000031517 0.000007496 0.000044845 -0.000000192 0.000018831 0.000033489 -0.000021826 0.000010105 0.000016913 -0.000000540 0.000009797 280.1967999999998 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000019210 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2009.inp" -scrdir="/scratch/" chk=000019210-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 000019210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000080 0.085411 0.026735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.7138005895 260 608 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675530 0.000000 5.303381 6.505442 0.000000 7.322707 8.846793 2.866455 0.000000 8.956050 10.316225 4.959684 2.362970 0.000000 9.632260 11.191589 4.957880 2.362596 2.456897 0.000000 5.594016 6.631037 1.485619 2.472635 4.013217 4.701198 0.000000 6.621797 7.921579 1.484474 2.471275 4.699589 4.009586 2.443069 0.000000 6.216762 7.637788 2.486117 1.475693 2.813907 3.744769 1.540146 2.905985 0.000000 7.169616 8.799622 2.485643 1.474524 3.743359 2.810983 2.906841 1.541052 2.486134 0.000000 5.061921 5.763123 1.484749 4.289143 6.266734 6.263337 2.472775 2.468380 3.825842 3.823336 0.000000 3.783249 4.238924 2.510002 5.250807 7.083453 7.435353 3.079453 3.820223 4.415791 4.969795 1.525059 0.000000 8.611439 10.099880 4.181342 1.378222 1.385160 1.385273 3.615274 3.613008 2.503772 2.501888 5.542843 6.544982 0.000000 2.515127 3.733991 2.948385 5.412646 7.273842 7.693908 3.490410 4.298071 4.467548 5.133323 2.547855 1.420650 6.756746 0.000000 4.214250 3.722837 3.740309 6.390440 8.018196 8.536114 4.042234 4.989775 5.479702 6.223994 2.557971 1.413081 7.606948 2.444596 0.000000 1.413545 2.447196 4.317746 6.642696 8.340828 8.967504 4.649286 5.696443 5.554491 6.470197 3.837179 2.443381 7.955484 1.404372 2.807590 0.000000 3.671738 2.433719 4.911016 7.477462 9.013586 9.715525 5.095723 6.251515 6.413933 7.381223 3.863578 2.462802 8.705416 2.837153 1.416101 2.445103 0.000000 2.364891 1.399550 5.145809 7.590354 9.162351 9.911968 5.351437 6.550255 6.449386 7.490261 4.363711 2.839428 8.863635 2.460888 2.438362 1.425715 1.404440 0.000000 10.293301 11.636923 6.254625 3.583045 1.357740 2.782626 5.331220 5.852741 4.171499 4.832149 7.537716 8.406650 2.330571 8.630131 9.304535 9.693010 10.313990 10.494949 0.000000 10.873698 12.402389 6.253309 3.582841 2.782527 1.357844 5.855072 5.327542 4.834075 4.168680 7.535054 8.698645 2.330635 8.979147 9.744498 10.225271 10.919175 11.140883 2.401050 0.000000 11.242662 12.676194 6.878108 4.125233 2.438863 2.438913 6.188149 6.184934 5.075149 5.072623 8.164956 9.199698 2.747019 9.465605 10.158687 10.621921 11.259736 11.475344 1.415287 1.415174 0.000000 1.463120 4.137618 5.206913 6.856631 8.532940 9.062995 5.576033 6.357789 5.881827 6.638096 5.312165 4.344648 8.117987 2.925651 5.142275 2.458564 4.898348 3.714496 9.842815 10.295474 10.716094 0.000000 4.825982 5.704173 2.115500 3.421727 4.709256 5.702276 1.104258 3.393064 2.173111 3.898587 2.665176 2.677134 4.524695 2.948601 3.480796 3.886294 4.323920 4.495888 6.026876 6.813816 7.021387 4.984194 0.000000 6.489134 7.200023 2.159360 2.788828 3.935234 4.666314 1.119533 2.739645 2.181599 3.336486 2.793655 3.572697 3.643359 4.301115 4.261160 5.425353 5.413194 5.914075 5.135960 5.703032 5.967292 6.606071 1.797333 0.000000 7.440338 8.465316 2.164474 2.782890 4.658882 3.923352 2.744356 1.119696 3.334689 2.177610 2.798896 4.265616 3.634410 5.016292 5.217911 6.393795 6.570305 7.074396 5.693918 5.123738 5.956101 7.313279 3.749389 2.564428 0.000000 6.706414 8.061546 2.117754 3.419662 5.699898 4.701819 3.396201 1.106193 3.899305 2.171162 2.663195 4.002229 4.520700 4.424071 5.189096 5.815932 6.432291 6.698721 6.809920 6.019156 7.015171 6.399167 4.216833 3.747005 1.800030 0.000000 5.577929 7.303471 2.768125 2.116063 3.487206 4.319203 2.171205 3.343949 1.109592 2.794256 4.106168 4.455058 3.166845 4.152041 5.622808 5.136117 6.399769 6.195136 4.803758 5.424360 5.692674 5.053918 2.462360 3.092982 4.042507 4.149988 0.000000 6.787871 8.048209 3.447010 2.098951 2.296270 3.944914 2.194742 3.878673 1.100135 3.409008 4.655251 5.126325 2.568545 5.210977 6.022533 6.158498 6.875722 6.938792 3.596479 4.794849 4.722671 6.524130 2.565867 2.483768 4.108612 4.922882 1.799298 0.000000 8.219540 9.846218 3.446994 2.097844 3.942144 2.291544 3.880581 2.196162 3.409304 1.100306 4.652457 5.919785 2.565653 6.158277 7.138138 7.515157 8.352332 8.520151 4.791197 3.591717 4.718178 7.649205 4.922970 4.112238 2.478453 2.562574 3.783521 4.187973 0.000000 6.683368 8.581117 2.766183 2.115895 4.319225 3.485915 3.343007 2.172030 2.794329 1.109615 4.101986 5.036193 3.166483 4.901533 6.392480 6.170676 7.425063 7.334543 5.424033 4.802519 5.691797 5.966827 4.147697 4.042538 3.090247 2.460095 2.645414 3.783907 1.799354 0.000000 5.394003 6.193294 2.092987 4.788793 6.937484 6.566368 3.396219 2.564299 4.578398 3.989626 1.109416 2.164325 6.042625 2.978877 3.134446 4.246828 4.373981 4.823315 8.176298 7.871202 8.657622 5.550911 3.702321 3.728363 2.958843 2.275245 4.773955 5.509311 4.675567 4.172218 0.000000 5.917781 6.230844 2.168499 4.592267 6.334334 6.386117 2.732171 2.851985 4.194423 4.275887 1.119531 2.165973 5.691871 3.448798 2.644325 4.602352 4.055055 4.854103 7.528986 7.571723 8.144607 6.308339 2.977301 2.585437 2.728065 3.170535 4.713867 4.864031 4.982962 4.789592 1.785368 0.000000 2.834025 4.636503 2.618192 4.797675 6.770942 7.033995 3.305693 3.817741 3.978956 4.419514 2.716381 2.163556 6.158973 1.094940 3.425199 2.192931 3.931638 3.466064 8.121403 8.337098 8.887395 2.660642 2.990895 4.280339 4.711191 3.905637 3.493730 4.836534 5.442926 4.016285 3.013896 3.770373 0.000000 5.309731 4.604094 4.057662 6.620618 8.153606 8.614075 4.306886 5.123820 5.828387 6.466690 2.765024 2.175507 7.747201 3.439026 1.096325 3.903896 2.173994 3.427221 9.377456 9.771609 10.183183 6.220463 3.900037 4.244927 5.118258 5.343552 6.158600 6.314559 7.287284 6.801254 3.306338 2.396560 4.327634 0.000000 4.520610 2.651485 5.870415 8.401668 9.827847 10.603888 5.971771 7.174445 7.326064 8.352293 4.752344 3.460677 9.583275 3.930923 2.196539 3.431109 1.093918 2.155819 11.095872 11.773540 12.066636 5.842500 5.186221 6.155065 7.388884 7.364470 7.377628 7.706672 9.300851 8.457085 5.244942 4.757622 5.025473 2.525520 0.000000 10.701938 11.943832 6.976035 4.442086 2.082041 3.878527 5.894251 6.734398 4.759225 5.784577 8.213970 8.962585 3.310686 9.168369 9.771520 10.135424 10.699852 10.871162 1.096578 3.415649 2.193968 10.303478 6.446948 5.661864 6.565513 7.736841 5.356748 3.979335 5.835031 6.341523 8.940538 8.166526 8.722259 9.842842 11.429894 0.000000 11.697484 13.268654 6.973992 4.441834 3.878431 2.082156 6.736458 5.890281 5.786291 4.756314 8.209661 9.454934 3.310799 9.757859 10.521282 11.044062 11.739399 11.981267 3.415621 1.096577 2.193789 11.077351 7.739878 6.573803 5.649089 6.437886 6.341631 5.838492 3.974552 5.355217 8.429034 8.238090 9.084178 10.515916 12.600626 4.358127 0.000000 12.302390 13.718789 7.959875 5.217137 3.426572 3.426617 7.246767 7.243387 6.139633 6.137026 9.227903 10.268775 3.838925 10.547899 11.199204 11.692176 12.298580 12.529747 2.198171 2.198062 1.091908 11.767164 8.059433 6.977626 6.966115 8.052766 6.744528 5.721773 5.717119 6.743568 9.717756 9.166762 9.974646 11.192283 13.083600 2.561596 2.561353 0.000000 2.113571 0.994247 6.716722 8.926037 10.404971 11.279235 6.861094 8.123389 7.710576 8.870271 6.138376 4.639921 10.186023 3.839738 4.391482 2.440315 3.241584 1.953162 11.729532 12.494423 12.770602 3.510048 5.938419 7.550725 8.773176 8.242601 7.239233 8.137531 9.930379 8.534775 6.533795 6.740800 4.570135 5.362478 3.611564 12.037012 13.361230 13.815335 0.000000 2.126365 4.661213 4.702788 6.007657 7.547830 8.210175 4.872711 5.845328 4.983059 5.951175 5.075743 4.267475 7.211089 2.907787 5.195015 2.772402 5.129528 4.083008 8.838335 9.397707 9.746339 1.106769 4.301301 5.937721 6.799426 6.041027 4.092812 5.562315 6.983343 5.291945 5.458193 6.051638 2.444761 6.229160 6.115392 9.267391 10.217616 10.782420 4.128433 0.000000 2.126207 4.663175 4.987238 6.758252 8.646491 8.871571 5.636838 5.979202 5.978789 6.306140 5.054042 4.267452 8.060469 2.904269 5.199173 2.770950 5.132525 4.083462 9.958566 10.150242 10.710658 1.106696 5.222556 6.671787 6.981487 5.843347 5.177310 6.765647 7.248767 5.573952 5.078391 6.118706 2.450078 6.236238 6.120875 10.523521 10.850836 11.775972 4.130909 1.808805 0.000000 2.052682 4.528197 6.279643 7.767139 9.340141 9.928737 6.590985 7.401430 6.784534 7.585427 6.411326 5.409274 8.981337 3.997571 6.115959 3.340687 5.712410 4.416707 10.618280 11.128008 11.509333 1.099884 5.968871 7.630178 8.377032 7.429728 5.886757 7.362401 8.578232 6.847317 6.632053 7.401669 3.755082 7.206714 6.572440 11.033888 11.910754 12.539221 3.718614 1.806454 1.806503 0.000000 C16H20N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:22,21,15,17,19,20,7,8,9,10,14,11,12,18,16,13,5,6,3,4,2,1/E:(5,6)(7,8)(9,10)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:42OONNN2N2CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s15;s2s16s17;s5;s6;s19s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s19;s20;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7133350 0.1011492 0.0984073 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12299 LenP2D= 38658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.92D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -989.548006956396 -989.613896801468 -0.065889845072 -989.794698073910 -0.180801272441 -989.811381460006 -0.016683386096 -989.834696226825 -0.023314766819 -989.836661415941 -0.001965189116 -989.836734006795 -0.000072590854 -989.836751621447 -0.000017614652 -989.836757165465 -0.000005544018 -989.836756717579 0.000000447886 -989.836757853431 -0.000001135852 -989.836758102097 -0.000000248666 -989.836758138013 -0.000000035916 -989.836758139468 -0.000000001455 -989.836758139639 -0.000000000171 -989.836758139640 -0.000000000001 -989.836758139658 -0.000000000017 -989.836758140 17 9.851079866121e+02 -5.726277578496e+03 2.041619033155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541525. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.19D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.57D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.81D-01 7.65D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.06D-04 1.16D-03. 86 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.62D-08 2.58D-05. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.40D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.31D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.459 -7.688 174.432 6.990 0.708 165.271 487.942 -38.426 323.321 26.527 -1.746 321.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3952.200S 2017-04-24T20:10:03.000+02:00 -18.80461 -18.78158 -14.02744 -13.99710 -13.99694 -13.99575 -9.99769 -9.96335 -9.96026 -9.95946 -9.94715 -9.94704 -9.92664 -9.92618 -9.92545 -9.92475 -9.91968 -9.90832 -9.90805 -9.90245 -9.90027 -9.89944 -0.98334 -0.95442 -0.92009 -0.86566 -0.83354 -0.81103 -0.77388 -0.71659 -0.70040 -0.69529 -0.68257 -0.65453 -0.63779 -0.60634 -0.60323 -0.57445 -0.56357 -0.55012 -0.52859 -0.51567 -0.49526 -0.47958 -0.46775 -0.46387 -0.44132 -0.43251 -0.42330 -0.42032 -0.41886 -0.41251 -0.40811 -0.40094 -0.39156 -0.38221 -0.37865 -0.37546 -0.36782 -0.36430 -0.35919 -0.35185 -0.34091 -0.32957 -0.32758 -0.31435 -0.31132 -0.30770 -0.29419 -0.29143 -0.29059 -0.27789 -0.27390 -0.27094 -0.25037 -0.21014 -0.19146 -0.18579 -0.17978 -0.17151 -0.06878 -0.03623 -0.03065 -0.02125 0.02037 0.07570 0.07931 0.08152 0.08628 0.08813 0.09421 0.10207 0.10419 0.10994 0.12053 0.12329 0.12660 0.12981 0.13202 0.13255 0.14363 0.14865 0.15147 0.15289 0.16033 0.16127 0.16463 0.16784 0.17647 0.18006 0.18159 0.18854 0.19253 0.19585 0.20294 0.20601 0.21437 0.21844 0.22317 0.22740 0.23817 0.24139 0.24702 0.25424 0.26287 0.26350 0.27810 0.28692 0.28860 0.29111 0.29972 0.30586 0.31042 0.31209 0.31851 0.32765 0.32880 0.33478 0.33858 0.34400 0.35113 0.36009 0.36068 0.36509 0.37456 0.37789 0.38034 0.38681 0.39232 0.39812 0.40649 0.41180 0.41556 0.41990 0.42507 0.43262 0.44074 0.44191 0.45243 0.45408 0.46640 0.48288 0.48722 0.49587 0.50810 0.51433 0.52751 0.53849 0.55332 0.56234 0.56934 0.58173 0.60773 0.61244 0.63271 0.64267 0.64943 0.65501 0.67152 0.68062 0.69774 0.70625 0.70886 0.72517 0.73774 0.74806 0.77113 0.77840 0.80603 0.81308 0.81809 0.82263 0.85863 0.86008 0.86623 0.87972 0.88845 0.90511 0.91723 0.92883 0.93565 0.95132 0.95870 0.98046 0.99469 1.00163 1.02824 1.04193 1.04256 1.05127 1.06763 1.07307 1.08113 1.08943 1.09432 1.12006 1.13316 1.14427 1.15542 1.16398 1.17752 1.19346 1.20529 1.20967 1.21516 1.24666 1.27454 1.30127 1.35047 1.38299 1.42853 1.45156 1.46236 1.51023 1.51169 1.54854 1.74295 1.78368 22.30405 22.36102 22.43461 22.50556 22.51203 22.51954 22.54475 22.57645 22.59104 22.61199 22.64260 22.66455 22.66894 22.67590 22.72102 22.79333 31.48294 31.53310 31.54639 31.55092 41.53098 41.54935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O 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 -0.328400 -0.431447 -0.101139 -0.120248 -0.090736 -0.092843 -0.349774 -0.349312 -0.396818 -0.389452 -0.501297 0.500195 0.111833 -0.486201 -0.466865 0.225281 -0.319140 0.116308 -0.281056 -0.281113 -0.198864 -0.521617 0.233400 0.198266 0.188814 0.211081 0.211403 0.266608 0.265297 0.211158 0.217941 0.198331 0.276296 0.235683 0.249024 0.241291 0.240906 0.232697 0.378269 0.226810 0.227645 0.241785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.328400 -0.053177 -0.101139 -0.120248 -0.090736 -0.092843 0.081891 0.050583 0.081193 0.087003 -0.085024 0.500195 0.111833 -0.209904 -0.231182 0.225281 -0.070116 0.116308 -0.039766 -0.040207 0.033833 0.174623 0.00000 7.44967831e-01 4.36176990e-01 6.82591161e-01 3.01459114e+02 -7.68800270e+00 1.74431955e+02 6.98962555e+00 7.07975566e-01 1.65270833e+02 -2.2379 -0.0009 0.0001 0.0003 6.7901 9.3821 15.6903 31.6360 32.6605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5215 31.3732 32.4177 48.4551 85.3384 90.4690 124.5855 128.5353 148.7553 162.7218 193.0722 207.7231 243.2257 257.8846 270.1220 286.9713 306.4939 326.0090 352.7481 376.9438 406.9707 409.4373 446.7695 465.1796 490.3497 494.7690 499.5296 513.1531 525.4772 545.8540 556.9327 599.5095 627.2560 628.5129 709.2166 722.5896 730.3480 769.2777 778.9463 780.1917 792.0135 817.1688 845.4344 879.7889 909.5870 921.2348 933.0621 942.8649 953.6435 962.4038 963.6405 999.2173 1003.8542 1009.8397 1045.8910 1052.4427 1064.8432 1076.2760 1100.7210 1114.8425 1117.1413 1124.9696 1140.2655 1145.5263 1157.7834 1179.3037 1186.4218 1198.3757 1207.4964 1214.4523 1246.6381 1263.6416 1264.7237 1281.5783 1293.9770 1301.9235 1306.8303 1328.0022 1337.8779 1353.7974 1359.4952 1382.0738 1385.6761 1405.9157 1419.2084 1424.8723 1447.3802 1455.5051 1460.4175 1463.7469 1464.1129 1467.9101 1474.3580 1476.4591 1504.1071 1506.6351 1520.6195 1571.0846 1612.0998 1621.7252 2854.4483 2860.3814 2872.4197 2967.8246 2968.1813 2971.5459 2981.5763 3030.2176 3050.8056 3057.7227 3101.5401 3104.1739 3125.5729 3126.2335 3126.8425 3129.4742 3148.4668 3170.1082 3187.5417 3513.7294 4.7848 5.4552 4.5283 5.1395 3.9009 3.6213 4.4951 4.9748 4.4902 4.0892 1.7181 3.2867 3.7988 2.1224 2.1168 2.9945 2.5253 3.9823 3.7189 4.2207 4.2104 2.0514 3.1236 2.7961 3.9857 1.1490 5.1686 2.8041 4.6066 4.7087 4.8594 4.6422 6.9479 2.2473 4.9611 4.4327 5.0153 3.4276 2.0250 4.1724 2.2903 1.4594 1.5700 1.4214 3.1781 5.8539 1.4386 2.2277 1.3722 3.6655 1.5051 2.5022 2.0784 3.7528 2.6212 1.7176 2.2201 1.6298 2.3157 2.0637 1.2610 2.2816 3.0766 1.8799 1.6063 2.0387 1.3428 1.1286 2.1148 1.5427 1.8681 1.8232 1.9826 1.8315 1.4799 2.1292 1.8397 1.2778 1.3134 1.3880 1.4121 1.6997 1.5829 1.8658 3.2529 2.1893 1.4768 1.1009 1.0916 1.0959 1.0637 1.1087 1.1100 1.0998 3.0405 5.6394 4.4464 5.7388 6.6331 6.9529 1.0703 1.0713 1.0691 1.0329 1.0678 1.0688 1.0873 1.0896 1.0894 1.1043 1.0932 1.0936 1.0902 1.0928 1.1004 1.0895 1.0907 1.0951 1.0982 1.0645 0.0007 0.0032 0.0028 0.0071 0.0167 0.0175 0.0411 0.0484 0.0585 0.0638 0.0377 0.0836 0.1324 0.0832 0.0910 0.1453 0.1398 0.2494 0.2726 0.3533 0.4109 0.2026 0.3673 0.3565 0.5646 0.1657 0.7599 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