Gaussian 09 GINC-KIMIK2031 CBGUSER 000147699 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.0893999999998 0 1 AuxInfo=1/0/N:10,17,11,14,19,22,13,21,12,20,15,16,18,1,9,4,8,3,7,5,6,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.2,22.1/rA:40BrO1NNNN2N2N2NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s10;s5s10;s4;s4;s6s7s13;s6;s9s14;s2s3s16;s8s12;s1s16;s5s8;s7s20;s10;s10;s11;s11;s13;s13;s14;s14;s3;s4;s17;s17;s5;s19;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11922.inp" -scrdir="/scratch/" chk=000147699.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 000147699 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 79 16 14 14 14 14 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 13 13 13 14 14 14 16 16 17 17 19 20 21 22 20 18 11 18 31 13 14 32 12 21 35 15 16 15 22 19 21 17 39 40 11 12 23 24 25 26 19 15 27 28 17 29 30 18 20 33 34 36 22 37 38 1.883 1.2427 1.4453 1.3988 1.0161 1.4558 1.4588 1.0201 1.3452 1.3673 1.0119 1.3403 1.3492 1.34 1.3493 1.3724 1.3145 1.4589 1.0193 1.0192 1.5272 1.51 1.0966 1.0974 1.0953 1.0954 1.3486 1.5057 1.0972 1.0974 1.5259 1.0975 1.0974 1.4564 1.38 1.0957 1.0961 1.0801 1.38 1.0807 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 13 13 14 12 12 21 15 15 19 17 17 39 11 11 11 12 12 23 3 3 3 10 10 25 5 5 10 4 4 4 15 15 27 4 4 4 17 17 29 6 6 7 6 6 18 9 9 9 14 14 33 2 2 3 8 8 12 1 1 16 5 5 8 7 7 20 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 31 31 14 32 32 21 35 35 16 22 21 39 40 40 12 23 24 23 24 24 10 25 26 25 26 26 10 19 19 15 27 28 27 28 28 17 29 30 29 30 30 7 13 13 18 20 20 14 33 34 33 34 34 3 16 16 12 36 36 16 22 22 8 37 37 20 38 38 123.4815 117.7651 118.7375 110.8677 109.7228 109.3315 106.0206 127.6757 126.3036 114.385 114.3944 104.7597 109.6987 109.3482 106.2561 112.5421 109.3622 109.423 108.6591 109.723 106.9724 112.6461 110.0508 106.5932 110.6618 109.2824 107.3877 121.3298 107.5074 131.1627 111.8746 110.2829 110.5269 108.3358 108.6118 107.0567 110.1693 110.1562 109.7624 109.6467 109.2668 107.7984 128.0792 115.9529 115.9678 114.1087 123.7574 122.134 110.1733 108.8869 109.1789 110.3906 110.4575 107.6973 122.6484 120.4268 116.9154 109.9156 121.1917 128.8927 123.8384 120.5259 115.6357 111.7966 122.0913 126.1121 123.7483 114.4572 121.7945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 31 31 31 11 11 31 31 14 14 14 32 32 32 13 13 13 32 32 32 21 21 35 35 12 12 35 35 16 16 15 15 22 22 15 15 21 21 19 19 39 39 39 40 40 40 12 12 12 23 23 23 24 24 24 11 11 23 23 24 24 5 5 10 10 4 4 27 27 28 28 4 4 4 29 29 29 30 30 30 6 6 20 20 6 6 18 18 1 1 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 11 11 11 11 11 11 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 21 21 21 21 15 15 16 16 15 15 22 22 19 19 21 21 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 10 25 26 10 25 26 2 16 2 16 15 27 28 15 27 28 17 29 30 17 29 30 10 19 10 19 8 37 8 37 7 13 18 20 6 13 20 38 12 36 5 37 14 33 34 14 33 34 3 25 26 3 25 26 3 25 26 5 19 5 19 5 19 8 36 8 36 6 7 6 7 6 7 9 33 34 9 33 34 9 33 34 2 3 2 3 1 22 1 22 7 38 7 38 120.002 -4.0031 -120.1514 -61.4675 174.5274 58.3791 0.0041 -178.8797 -178.5129 2.6033 179.7036 59.0546 -59.128 -59.4314 179.9196 61.737 -178.458 60.4523 -58.0938 60.446 -60.6438 -179.1898 -179.9961 -0.0176 -0.042 179.9365 -0.0109 179.9355 -179.9659 -0.0195 0.006 179.9456 179.9863 -0.0077 0.0008 -179.9389 -0.0064 -179.9914 -0.0448 179.9409 0.0339 -179.9099 -60.8389 177.9625 60.6293 -176.9969 61.8046 -55.5286 -61.1123 62.5546 -179.3922 178.0217 -58.3114 59.7417 61.1501 -175.183 -57.1299 123.0668 -56.906 -115.665 64.3622 0.974 -178.9988 0.0393 -179.945 -179.9851 0.0307 90.0581 -89.9948 -148.1669 31.7803 -32.2118 147.7354 179.2486 -60.4548 58.5447 -59.3575 60.939 179.9385 58.5865 178.883 -62.1175 120.0122 -61.0777 -59.9938 118.9163 179.9682 0.0028 -0.0253 -179.9907 -179.9618 0.0221 0.0048 179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14028 NPrTT= 71001 LenC2= 11573 LenP2D= 35998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.11D-03 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00221 0.00292 0.00437 0.00536 0.00695 0.00809 0.00927 0.01099 0.01331 0.01673 0.01882 0.02042 0.02165 0.02227 0.02259 0.02357 0.02375 0.02396 0.02432 0.02567 0.02614 0.02682 0.02783 0.03238 0.04064 0.04375 0.04475 0.04719 0.04836 0.05115 0.05136 0.05401 0.05639 0.05681 0.05751 0.06366 0.08973 0.09136 0.09345 0.09651 0.10045 0.12213 0.12661 0.12731 0.12985 0.13109 0.13652 0.15414 0.15708 0.15960 0.16005 0.16007 0.16061 0.16144 0.18957 0.21058 0.21862 0.22002 0.22053 0.22189 0.22676 0.22926 0.23353 0.24202 0.24569 0.24771 0.24968 0.25160 0.25336 0.26266 0.27336 0.28442 0.29794 0.30405 0.31797 0.32369 0.33315 0.33866 0.33991 0.34003 0.34012 0.34055 0.34088 0.34193 0.34221 0.34460 0.35251 0.35335 0.35897 0.36022 0.36337 0.37119 0.37948 0.39395 0.40064 0.44283 0.44464 0.44976 0.45168 0.45656 0.45769 0.45995 0.47032 0.48250 0.49070 0.52796 0.53028 0.54774 0.54995 0.56678 0.58894 0.60788 0.86003 RFO step: Lambda=-6.27768012D-08. 1 2 3 0.00119598 0.00000133 0.00000000 0.00000122 0.00000004 0.00000004 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 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 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 3.66486 2.39725 2.76582 2.60363 1.94050 2.76450 2.78651 1.94190 2.66026 2.63387 1.92661 2.56368 2.60547 2.59596 2.56240 2.66125 2.54175 2.78664 1.93538 1.93277 2.92719 2.84875 2.09815 2.09893 2.08571 2.09367 2.64615 2.85854 2.09410 2.12007 2.91460 2.10927 2.09717 2.87653 2.67416 2.09518 2.10731 2.05681 2.68893 2.05515 2.06895 2.14251 2.12006 2.02062 2.00858 1.94935 1.98730 1.88486 2.19342 2.20490 2.08571 2.03341 1.84098 1.99574 2.00875 1.95865 1.98203 1.86806 1.90367 1.92610 1.92621 1.85244 1.97898 1.86607 1.91296 1.93143 1.89366 1.87823 2.13120 1.82576 2.32563 1.97051 1.92480 1.98476 1.88192 1.85751 1.83650 1.93443 1.98563 1.88570 1.89086 1.90272 1.86184 2.17123 2.08105 2.03055 2.01088 2.08251 2.18976 1.92448 1.88079 2.00409 1.89945 1.88521 1.86693 2.16920 2.15196 1.96202 1.93525 2.11162 2.23619 2.19460 2.03850 2.05001 1.93793 2.15127 2.19398 2.14348 2.04151 2.09819 2.11021 -0.02318 -2.05416 -1.03303 3.11676 1.08578 0.00863 -3.13077 -3.13140 0.01239 -2.97031 1.20641 -0.85158 -0.66947 -2.77594 1.44926 -3.04260 1.10476 -0.95897 0.95788 -1.17793 3.04152 3.10906 0.00005 -0.03588 3.13830 0.00101 3.13969 -3.13721 0.00146 0.00455 3.11673 3.13304 -0.00072 -0.00570 -3.11866 0.00321 -3.13562 0.00165 3.12773 -0.00161 -3.14020 -1.16057 3.05168 0.97359 2.81721 0.74627 -1.33182 -1.15968 0.93696 2.99390 2.99350 -1.19304 0.86389 0.99642 3.09307 -1.13318 2.92661 -0.25827 -1.25912 1.83918 0.78286 -2.40203 -0.00104 -3.12573 -3.10474 0.05376 0.16156 -3.00710 2.29231 -0.87636 -2.02772 1.08680 3.13595 -1.08774 0.93322 -0.95716 1.10233 3.12330 1.06256 3.12206 -1.14016 2.98809 -0.15566 -0.16188 2.97755 3.12727 -0.00147 -0.00562 -3.13437 -3.12974 0.00900 0.00017 3.13891 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -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 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 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0.00000 0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00006 -0.00005 0.00006 -0.00001 0.00003 0.00008 -0.00011 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 -0.00003 0.00023 0.00023 0.00022 0.00024 0.00038 0.00000 0.00014 -0.00048 -0.00038 -0.00039 -0.00067 -0.00057 -0.00058 -0.00049 -0.00051 -0.00054 -0.00033 -0.00034 -0.00037 0.00039 -0.00026 0.00016 -0.00049 -0.00024 0.00026 -0.00001 0.00049 0.00026 -0.00019 -0.00031 -0.00013 -0.00025 0.00019 0.00012 0.00026 -0.00081 -0.00018 0.00063 0.00011 -0.00146 -0.00152 -0.00143 -0.00214 -0.00220 -0.00210 0.00024 0.00022 0.00029 0.00015 0.00013 0.00020 0.00014 0.00011 0.00019 -0.00099 -0.00014 -0.00089 -0.00004 -0.00093 -0.00008 0.00066 -0.00003 -0.00009 -0.00077 0.00061 0.00020 0.00050 0.00009 0.00054 0.00012 -0.00021 -0.00021 -0.00015 -0.00020 -0.00019 -0.00013 -0.00019 -0.00018 -0.00012 -0.00006 -0.00019 -0.00025 -0.00039 -0.00001 0.00001 0.00019 0.00021 0.00001 -0.00013 -0.00001 -0.00016 -0.00005 -0.00004 0.00007 0.00001 0.00000 0.00006 0.00004 0.00003 0.00005 -0.00007 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00010 -0.00005 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00013 0.00000 -0.00011 0.00001 -0.00006 0.00005 -0.00006 -0.00001 -0.00003 0.00014 0.00009 0.00017 0.00001 0.00005 -0.00002 0.00003 -0.00007 0.00000 -0.00005 -0.00003 -0.00002 0.00001 0.00004 0.00005 -0.00007 -0.00003 0.00012 -0.00005 -0.00008 0.00007 -0.00001 0.00008 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00005 -0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00005 -0.00006 -0.00015 0.00009 0.00007 0.00002 -0.00001 -0.00003 0.00004 0.00004 0.00002 -0.00005 -0.00008 0.00009 -0.00001 0.00002 0.00006 -0.00008 -0.00001 -0.00004 0.00005 -0.00036 -0.00033 -0.00036 -0.00019 -0.00016 -0.00019 0.00029 0.00029 0.00012 0.00013 -0.00069 -0.00059 -0.00057 -0.00098 -0.00088 -0.00086 -0.00073 -0.00076 -0.00078 -0.00049 -0.00053 -0.00054 0.00030 -0.00015 -0.00008 -0.00053 -0.00039 0.00019 0.00000 0.00059 0.00021 -0.00010 -0.00026 -0.00012 -0.00019 0.00011 0.00009 0.00019 -0.00085 -0.00030 0.00075 0.00015 -0.00216 -0.00226 -0.00215 -0.00267 -0.00277 -0.00266 0.00037 0.00032 0.00041 0.00030 0.00024 0.00034 0.00028 0.00022 0.00031 -0.00085 -0.00025 -0.00076 -0.00016 -0.00078 -0.00018 0.00061 0.00001 0.00010 -0.00051 0.00053 0.00025 0.00039 0.00011 0.00042 0.00014 -0.00050 -0.00049 -0.00039 -0.00047 -0.00046 -0.00036 -0.00047 -0.00046 -0.00036 -0.00055 -0.00055 -0.00069 -0.00070 0.00002 0.00004 0.00017 0.00019 -0.00001 -0.00010 -0.00003 -0.00012 3.66480 2.39721 2.76590 2.60363 1.94050 2.76457 2.78655 1.94193 2.66031 2.63379 1.92661 2.56366 2.60550 2.59593 2.56241 2.66122 2.54177 2.78666 1.93534 1.93273 2.92717 2.84878 2.09815 2.09892 2.08568 2.09367 2.64612 2.85853 2.09410 2.12004 2.91462 2.10927 2.09714 2.87663 2.67410 2.09515 2.10726 2.05681 2.68893 2.05515 2.06895 2.14249 2.12000 2.02069 2.00845 1.94935 1.98719 1.88487 2.19336 2.20495 2.08565 2.03339 1.84095 1.99589 2.00884 1.95883 1.98204 1.86811 1.90365 1.92612 1.92614 1.85245 1.97894 1.86605 1.91294 1.93144 1.89370 1.87829 2.13113 1.82573 2.32574 1.97046 1.92472 1.98483 1.88191 1.85758 1.83649 1.93443 1.98564 1.88570 1.89088 1.90267 1.86185 2.17128 2.08102 2.03053 2.01089 2.08255 2.18971 1.92452 1.88074 2.00394 1.89954 1.88528 1.86694 2.16919 2.15193 1.96206 1.93529 2.11164 2.23614 2.19452 2.03859 2.05001 1.93795 2.15134 2.19390 2.14347 2.04147 2.09824 2.10985 -0.02351 -2.05452 -1.03322 3.11660 1.08559 0.00892 -3.13048 -3.13127 0.01251 -2.97100 1.20582 -0.85215 -0.67045 -2.77682 1.44840 -3.04333 1.10400 -0.95975 0.95739 -1.17846 3.04098 3.10936 -0.00010 -0.03596 3.13776 0.00062 3.13988 -3.13721 0.00205 0.00475 3.11663 3.13278 -0.00085 -0.00590 -3.11856 0.00330 -3.13543 0.00080 3.12743 -0.00086 -3.14005 -1.16273 3.04942 0.97144 2.81454 0.74350 -1.33448 -1.15931 0.93728 2.99431 2.99380 -1.19280 0.86423 0.99670 3.09329 -1.13287 2.92577 -0.25852 -1.25987 1.83902 0.78208 -2.40221 -0.00043 -3.12571 -3.10465 0.05325 0.16210 -3.00685 2.29270 -0.87625 -2.02730 1.08694 3.13545 -1.08823 0.93284 -0.95763 1.10188 3.12294 1.06209 3.12160 -1.14052 2.98755 -0.15621 -0.16257 2.97685 3.12729 -0.00144 -0.00545 -3.13418 -3.12975 0.00890 0.00014 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.005282 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688772e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 13 13 13 14 14 14 16 16 17 17 19 20 21 22 20 18 11 18 31 13 14 32 12 21 35 15 16 15 22 19 21 17 39 40 11 12 23 24 25 26 19 15 27 28 17 29 30 18 20 33 34 36 22 37 38 1.9394 1.2686 1.4636 1.3778 1.0269 1.4629 1.4746 1.0276 1.4077 1.3938 1.0195 1.3566 1.3788 1.3737 1.356 1.4083 1.345 1.4746 1.0242 1.0228 1.549 1.5075 1.1103 1.1107 1.1037 1.1079 1.4003 1.5127 1.1081 1.1219 1.5423 1.1162 1.1098 1.5222 1.4151 1.1087 1.1151 1.0884 1.4229 1.0875 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 13 13 14 12 12 21 15 15 19 17 17 39 11 11 11 12 12 23 3 3 3 10 10 25 5 5 10 4 4 4 15 15 27 4 4 4 17 17 29 6 6 7 6 6 18 9 9 9 14 14 33 2 2 3 8 8 12 1 1 16 5 5 8 7 7 20 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 31 31 14 32 32 21 35 35 16 22 21 39 40 40 12 23 24 23 24 24 10 25 26 25 26 26 10 19 19 15 27 28 27 28 28 17 29 30 29 30 30 7 13 13 18 20 20 14 33 34 33 34 34 3 16 16 12 36 36 16 22 22 8 37 37 20 38 38 122.7568 121.4702 115.7729 115.083 111.6894 113.8642 107.9945 125.6739 126.3313 119.5025 116.5056 105.4802 114.3478 115.0929 112.2226 113.562 107.032 109.0725 110.3572 110.3637 106.1371 113.3875 106.9181 109.6047 110.6625 108.4988 107.6148 122.1088 104.6083 133.2487 112.9017 110.2828 113.7184 107.826 106.4274 105.2235 110.8349 113.7681 108.0426 108.3384 109.0176 106.6756 124.4025 119.2356 116.342 115.2151 119.3192 125.464 110.2644 107.7615 114.8257 108.8305 108.0147 106.967 124.286 123.2981 112.4157 110.8818 120.9871 128.1241 125.7415 116.7975 117.4571 111.0351 123.2589 125.7057 122.8123 116.9699 120.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 31 31 31 11 11 31 31 14 14 14 32 32 32 13 13 13 32 32 32 21 21 35 35 12 12 35 35 16 16 15 15 22 22 15 15 21 21 19 19 39 39 39 40 40 40 12 12 12 23 23 23 24 24 24 11 11 23 23 24 24 5 5 10 10 4 4 27 27 28 28 4 4 4 29 29 29 30 30 30 6 6 20 20 6 6 18 18 1 1 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 11 11 11 11 11 11 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 21 21 21 21 15 15 16 16 15 15 22 22 19 19 21 21 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 10 25 26 10 25 26 2 16 2 16 15 27 28 15 27 28 17 29 30 17 29 30 10 19 10 19 8 37 8 37 7 13 18 20 6 13 20 38 12 36 5 37 14 33 34 14 33 34 3 25 26 3 25 26 3 25 26 5 19 5 19 5 19 8 36 8 36 6 7 6 7 6 7 9 33 34 9 33 34 9 33 34 2 3 2 3 1 22 1 22 7 38 7 120.9063 -1.3282 -117.6945 -59.1883 178.5771 62.2108 0.4946 -179.38 -179.4157 0.7097 -170.1862 69.1221 -48.7917 -38.358 -159.0497 83.0365 -174.3283 63.2983 -54.9448 54.8827 -67.4907 174.2662 178.1358 0.0027 -2.0556 179.8113 0.0581 179.8909 -179.7489 0.0839 0.2604 178.5756 179.5099 -0.0415 -0.3269 -178.6863 0.1839 -179.6577 0.0948 179.2057 -0.0922 -179.92 -66.4957 174.8482 55.7825 161.4143 42.7581 -76.3075 -66.4449 53.684 171.5377 171.5147 -68.3564 49.4974 57.0908 177.2197 -64.9265 167.6826 -14.7979 -72.142 105.3774 44.8546 -137.6259 -0.0598 -179.091 -177.8887 3.0802 9.2568 -172.2944 131.3395 -50.2117 -116.1796 62.2692 179.6764 -62.3231 53.4698 -54.8415 63.159 178.9518 60.8804 178.8808 -65.3263 171.2052 -8.9188 -9.2751 170.601 179.1794 -0.0844 -0.3223 -179.5862 -179.321 0.5156 0.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.871676 4.912097 5.661302 4.016334 3.440322 6.228460 4.069980 7.139334 1.775367 0.000000 5.483227 2.399841 2.073767 6.480329 4.175401 4.634071 6.797727 4.330159 8.997473 2.196389 1.103709 2.782561 6.921587 7.671208 5.987306 4.031469 7.618398 2.532493 2.930381 5.106477 4.873095 6.402434 2.551268 3.103302 0.000000 6.556488 3.618757 2.111356 5.669010 4.703299 4.500978 6.873235 5.549621 7.648150 2.171621 1.107925 3.485839 6.399636 6.631698 5.807123 4.403725 6.369895 3.196345 4.194422 5.714855 5.751998 6.805814 2.394988 2.528706 1.784872 0.000000 6.593024 6.805292 5.627259 2.119446 8.055145 3.238347 2.650484 8.398045 5.176542 7.364598 6.964537 7.571007 1.108150 2.825981 2.131311 4.403636 4.176938 5.647557 7.799371 4.715765 8.522506 3.948057 8.391985 6.812847 7.694601 7.270293 0.000000 6.560963 6.646216 5.545228 2.172349 8.772791 3.145827 2.718798 9.132647 5.132486 7.578652 6.870815 8.049988 1.121892 2.734808 2.122895 4.316596 4.208382 5.526858 8.301181 4.678273 9.371591 3.974631 8.529037 7.097289 7.561153 6.964066 1.771875 0.000000 8.699268 7.973616 6.226230 2.178729 9.025169 4.635601 5.190263 9.987659 2.669963 7.666294 7.209206 8.449408 2.838588 1.116180 4.174476 5.981282 2.169782 6.754139 9.102155 6.783450 9.917243 6.390344 8.432641 6.907800 8.131086 7.011469 3.324761 2.639165 0.000000 8.777692 8.269273 6.500303 2.102282 8.590844 4.766128 5.060970 9.543255 2.726295 7.726365 7.542528 8.251142 2.684951 1.109774 4.137496 6.132224 2.173918 7.009974 8.877235 6.844685 9.359014 6.331425 8.582903 6.891584 8.492426 7.565578 2.577437 2.957493 1.785597 0.000000 5.248765 3.215278 1.026868 3.472594 4.583096 2.118501 4.520131 5.185224 6.319624 2.889418 2.183082 3.553930 4.017256 4.720008 3.382824 2.452680 4.870584 2.045254 4.037222 3.859768 5.417972 4.670818 3.850975 2.713221 3.019543 2.574440 4.789816 4.757429 5.268544 5.491048 0.000000 6.624494 5.509135 3.671762 1.027612 6.693513 2.384595 3.935862 7.513318 4.086935 5.258813 4.739306 5.976669 2.075396 2.111010 2.584225 3.692176 2.711195 4.261642 6.557733 4.770442 7.555066 4.813152 6.123085 4.640615 5.637832 4.724669 2.967286 2.644090 2.582236 2.993458 2.700898 0.000000 9.090575 7.542659 5.365240 2.745175 7.519399 4.876386 6.382346 8.924507 2.097924 6.060883 5.914552 7.049449 4.142691 2.170706 5.068239 6.108433 1.108723 6.343948 8.004799 7.282367 8.633038 7.344061 6.632300 5.150838 6.968421 5.572501 4.733116 4.472892 2.507679 3.085370 4.423051 2.542619 0.000000 9.137054 7.821586 5.646254 2.664610 6.955733 4.972244 6.258190 8.387726 2.190638 6.100226 6.281650 6.773229 4.023670 2.164754 5.015697 6.226420 1.115139 6.582670 7.711047 7.312109 7.949582 7.270030 6.787622 5.092291 7.352318 6.223108 4.229544 4.659049 3.082901 2.520665 4.650830 2.934293 1.787290 0.000000 8.312352 6.151639 4.855063 7.177207 1.019518 6.553288 8.487545 3.235137 8.703046 2.839498 4.322817 2.166827 7.980771 8.053183 7.552378 6.549661 7.505873 5.726599 3.211645 7.593202 2.160043 8.480231 3.071773 2.746897 4.785993 4.985491 8.253145 9.003505 8.972170 8.492696 4.937666 6.793204 7.276413 6.641096 0.000000 4.672584 2.574378 3.174698 7.139637 3.288318 4.998476 6.659143 2.178576 10.062141 3.114956 3.028281 2.242164 7.308000 8.490144 6.168188 4.109671 8.609394 2.967268 1.088419 4.737804 3.222974 6.022613 3.736973 3.984596 2.541902 4.093090 7.790246 8.128839 9.148732 9.062653 3.978581 6.571519 8.242667 8.110587 4.254030 0.000000 8.098438 6.629642 6.125604 8.586154 2.188143 7.490050 8.950904 2.167784 10.647130 4.685123 5.852163 3.306955 9.038059 9.641963 8.356956 7.171530 9.385730 6.491544 3.250829 7.820340 1.087540 8.684594 5.046998 4.931385 5.955360 6.782113 9.120951 10.108415 10.610553 9.909682 6.372536 8.345953 9.317766 8.476503 2.595727 4.242310 0.000000 2.954494 5.186544 5.832863 5.766116 8.686644 3.841566 2.093770 7.831174 9.479049 8.072201 7.213426 7.859745 4.546349 7.015547 3.307790 3.427224 8.249813 4.786898 7.285746 2.188944 8.639399 1.094840 9.104212 8.167583 7.294215 7.815288 4.651990 4.710678 7.247867 7.138518 5.743415 5.852438 8.367169 8.251437 9.370047 6.724317 9.354491 0.000000 11.067502 10.047142 7.954298 4.142319 9.466192 6.866998 7.601251 10.890215 1.024161 8.576640 8.646842 9.306039 5.167054 2.792356 6.538719 8.223898 2.113930 8.788670 10.226231 9.152426 10.439964 8.819328 9.204497 7.566136 9.710462 8.452636 5.176295 5.367514 3.081628 2.617206 6.940531 4.654205 2.990575 2.535029 9.097910 10.580064 10.907285 9.688870 0.000000 11.329668 9.878639 7.663586 4.572548 9.199974 7.078453 8.257283 10.817605 1.022776 8.032967 8.112969 8.975682 5.837541 3.384975 7.042995 8.368875 2.121277 8.669794 10.033587 9.470935 10.329760 9.363872 8.491369 7.014510 9.194593 7.735808 6.125401 6.038704 3.536247 3.728600 6.713890 4.723783 2.363015 2.662058 8.763124 10.396395 10.862351 10.324811 1.699208 0.000000 0.1925948 0.1457821 0.0925275 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= 243 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14028 NPrTT= 71001 LenC2= 11907 LenP2D= 36876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.18D-03 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -976.346756769040 -975.547215011162 0.799541757878 -976.276502774477 -0.729287763315 -976.671007364988 -0.394504590512 -976.709719260162 -0.038711895173 -976.721877450600 -0.012158190439 -976.725913687806 -0.004036237206 -976.726379726664 -0.000466038858 -976.726608478691 -0.000228752027 -976.726621383865 -0.000012905175 -976.726626216803 -0.000004832938 -976.726626495183 -0.000000278380 -976.726626553555 -0.000000058371 -976.726626563602 -0.000000010047 -976.726626564227 -0.000000000625 -976.726626564341 -0.000000000115 -976.726626564356 -0.000000000015 -976.726626564 17 9.651538548638e+02 -5.660200717333e+03 2.024300647330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383769. IVT= 219861 IEndB= 219861 NGot= 939524096 MDV= 389726955 LenX= 389726955 LenY= 389660465 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.19617484e+00 -2.26023585e+00 1.34379878e+00 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 35 8 7 7 7 7 7 7 7 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 0.018922482 0.006655245 0.005993331 0.021783348 0.016012918 -0.024010268 -0.008828516 0.023084884 0.004737714 0.001050366 0.005777954 0.012937372 -0.007270320 -0.004243709 0.036213428 0.000335264 -0.005667466 0.001231417 0.002292241 0.009618482 0.008452153 0.022037172 0.028190126 0.001175998 -0.012177143 -0.007942668 -0.004560326 0.009575234 0.005584620 0.006579080 -0.001730834 -0.007694570 -0.008722688 -0.037157046 -0.051880118 -0.048097745 0.003198445 0.008451497 -0.007764100 -0.001498999 -0.008285014 0.007656776 -0.047306518 -0.013236849 -0.011022005 0.006453297 -0.022178664 -0.007072765 0.000711670 0.003628456 0.001512281 0.018421756 -0.036775808 0.001102928 0.022707580 0.022676696 -0.032244282 0.002315638 0.008225012 0.001959772 0.001811305 0.007810695 0.046770503 -0.012700364 0.025739332 0.022369967 0.001574609 -0.005508213 -0.005146524 -0.003272202 -0.005433327 0.003917394 -0.000188735 0.006309448 -0.001083300 0.000634619 -0.008408154 -0.007636384 -0.003530466 0.002390041 0.004193015 0.001734635 -0.001109417 -0.013542183 -0.007206133 -0.005490052 -0.010964293 -0.002783247 0.006363083 0.000525593 -0.005540463 -0.000665476 0.001871670 0.007712467 -0.006692652 0.002139205 0.005466643 -0.005330724 -0.001585232 0.011407445 0.008331024 0.008976769 -0.002999020 -0.003745551 0.001771518 0.000233367 0.001179017 -0.004696826 0.001590890 0.002470961 0.004703539 0.004309774 0.005399852 0.004459454 -0.007663745 0.008375911 -0.004857672 -0.004426495 -0.011986824 0.001755719 0.051880118 0.014405391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.769209390025 -976.769226902401 -0.000017512376 -976.769226867029 0.000000035373 -976.769226992031 -0.000000125003 -976.769227032147 -0.000000040116 -976.769227042733 -0.000000010586 -976.769227043165 -0.000000000432 -976.769227043224 -0.000000000059 -976.769227043274 -0.000000000050 -976.769227043 9 9.634145657732e+02 -5.635926658197e+03 2.013400501234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383769. IVT= 219861 IEndB= 219861 NGot= 939524096 MDV= 389726955 LenX= 389726955 LenY= 389660465 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742415 -14.051827 -14.039321 -14.034142 -14.031608 -13.989324 -13.978044 -13.977545 -10.014106 -10.000238 -9.991462 -9.990837 -9.977877 -9.947665 -9.945782 -9.941888 -9.938911 -9.928916 -9.927046 -9.922316 -9.902153 -0.958578 -0.939236 -0.927099 -0.860203 -0.842452 -0.835473 -0.801115 -0.793027 -0.789916 -0.733931 -0.723294 -0.672382 -0.668510 -0.640824 -0.625578 -0.598979 -0.573081 -0.556056 -0.551526 -0.541203 -0.524324 -0.512356 -0.501477 -0.481191 -0.454075 -0.450014 -0.443768 -0.428876 -0.427481 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0.00110 0.00168 0.00227 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.21693 0.79485 1.07047 1.24859 1.33012 0.27602 0.41131 0.50749 0.01262 0.02267 0.01805 1.13253 0.85914 0.97319 0.86966 1.05041 1.29292 1.03059 0.25227 0.43365 0.35739 1.15914 0.83113 0.82531 0.70974 1.02538 0.95882 1.13120 0.21067 0.08258 0.42297 1.15929 0.83108 0.82905 0.74546 0.99239 0.90206 1.16857 0.19603 0.10047 0.37457 1.15921 0.83106 0.83493 0.73396 1.07820 1.03172 0.99788 0.34455 0.25371 0.15404 1.15970 0.83033 0.88012 0.75556 0.92313 1.15438 0.86632 -0.04618 0.33607 0.26852 1.15981 0.83023 0.89555 0.74734 1.06348 0.99729 0.85486 0.15608 0.00813 0.26577 1.15987 0.83028 0.89429 0.76111 0.95268 1.03488 0.90340 0.29752 0.25135 -0.00322 1.15927 0.83128 0.82926 0.75698 0.99190 0.97095 1.12118 0.28460 0.22089 0.41432 1.17426 0.81422 0.72269 0.64852 0.90663 0.89954 0.87309 0.16308 0.17708 0.10227 1.17428 0.81429 0.72882 0.64210 0.90349 0.84049 0.89993 0.17465 0.07389 0.11438 1.17438 0.81424 0.75682 0.32051 0.88001 0.89221 0.79424 0.12684 -0.02472 -0.13706 1.17427 0.81418 0.73229 0.64465 0.89584 0.81463 0.94953 0.13084 0.03334 0.22571 1.17435 0.81426 0.73479 0.60356 0.81860 0.86926 0.93787 0.09538 0.03453 0.23578 1.17446 0.81404 0.78228 0.36097 0.90030 0.86699 0.76294 0.07316 0.11717 0.20420 1.17442 0.81382 0.76753 0.42684 0.86469 0.91769 0.77434 -0.05005 -0.03074 0.16591 1.17435 0.81429 0.73103 0.62201 0.82068 0.86223 0.93539 0.10363 0.10884 0.22351 1.17449 0.81392 0.78699 0.23936 0.85999 0.86672 0.77573 0.06923 0.10169 0.14330 1.17434 0.81414 0.75335 0.57421 0.82725 0.89673 0.88708 0.18760 0.18647 0.14435 1.17448 0.81392 0.74204 0.70422 0.82699 0.90749 0.80787 0.00621 -0.02331 0.24698 1.17438 0.81432 0.77432 0.41848 0.82587 0.81600 0.93844 0.18631 0.15769 0.14543 1.17446 0.81403 0.77749 0.46923 0.85517 0.97413 0.74490 0.08887 0.18970 0.17936 0.50891 0.25964 0.51092 0.28133 0.50623 0.23705 0.51389 0.26254 0.50845 0.24040 0.50463 0.27863 0.51094 0.27559 0.51590 0.28762 0.48065 0.18258 0.50051 0.23371 0.51633 0.29132 0.51298 0.28057 0.49279 0.20898 0.51117 0.19227 0.51218 0.23199 0.51136 0.21738 0.50260 0.23275 0.50285 0.21891 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 Br O N N N N N N N 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 0.090894 -0.251747 -0.356940 -0.298961 -0.419254 -0.127931 0.021459 -0.082167 -0.580635 -0.481365 -0.366308 0.402523 -0.415277 -0.318387 -0.056518 0.175543 -0.395955 0.168573 -0.445529 -0.206893 -0.251221 -0.267336 0.231449 0.207752 0.256715 0.223565 0.251157 0.216745 0.213468 0.196474 0.336764 0.265785 0.192347 0.206448 0.298228 0.296560 0.255830 0.271259 0.264642 0.278242 0.00000 -1.93139011e+00 -2.40008010e+00 5.70571562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9091 -6.1004 1.4502 7.9635 -160.2090 -115.7297 -136.5939 -7.0615 -3.7804 -8.1873 -22.6982 21.7812 0.9170 -7.0615 -3.7804 -8.1873 -89.0139 -177.4471 111.7323 16.4872 -93.6329 58.4894 -5.1025 -84.5035 47.4695 2.5914 -8254.7963 -4169.8429 -1425.4204 -116.2296 -600.0166 39.3280 553.1422 -4.7199 622.7035 -1847.8062 -1416.9895 -939.5436 14.7112 -53.7105 -139.5252 0 -976.769227 5.267E-9 2.452E-5 -16.8755208,16.1937582,0.6817626,-5.2500529,-2.8106269,-6.0870858 C01 [X(C13H18Br1N7O1)] -1.9313901 -2.4000801 0.5705716 @ -0.000008098 -0.000009526 -0.000003038 -0.000036690 -0.000018032 0.000000266 -0.000012332 -0.000006125 -0.000017732 0.000012455 0.000016245 0.000011921 0.000030839 0.000010623 0.000035624 -0.000036765 -0.000016838 -0.000021519 -0.000033197 -0.000040232 -0.000008014 0.000053494 0.000002550 -0.000038334 0.000020015 -0.000017777 0.000059604 -0.000061595 -0.000012048 -0.000028551 0.000025967 -0.000010014 0.000025990 0.000080280 0.000003769 -0.000046005 -0.000004143 -0.000024768 -0.000029307 -0.000002565 0.000009503 -0.000008373 0.000033511 0.000055075 0.000046765 -0.000024143 0.000030292 -0.000006047 -0.000024148 -0.000007392 -0.000009597 0.000062808 0.000021647 0.000014824 -0.000061494 0.000024469 0.000069755 0.000018161 -0.000008165 -0.000002480 -0.000083408 -0.000030736 0.000001818 0.000028211 0.000004350 -0.000006393 0.000004919 0.000003173 -0.000000757 0.000010887 0.000004793 0.000005735 -0.000004395 -0.000003755 0.000003176 -0.000002618 -0.000001736 -0.000013039 -0.000002252 0.000009393 0.000006450 -0.000006799 0.000009664 0.000004549 -0.000003727 0.000004105 -0.000004100 0.000007552 -0.000001343 -0.000001841 0.000003407 -0.000003003 0.000016304 0.000001838 -0.000016146 -0.000005010 0.000001259 -0.000007070 0.000010149 -0.000009387 -0.000003115 0.000000949 -0.000005595 -0.000002138 -0.000009569 0.000012431 -0.000011423 -0.000007753 0.000010290 0.000010961 -0.000005485 -0.000009616 0.000000460 0.000010380 0.000015869 -0.000003838 -0.000025278 -0.000001225 0.000034145 -0.000026038 350.0893999999998 AuxInfo=1/0/N:10,17,11,14,19,22,13,21,12,20,15,16,18,1,9,4,8,3,7,5,6,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.2,22.1/rA:40BrO1NNNN2N2N2NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s10;s5s10;s4;s4;s6s7s13;s6;s9s14;s2s3s16;s8s12;s1s16;s5s8;s7s20;s10;s10;s11;s11;s13;s13;s14;s14;s3;s4;s17;s17;s5;s19;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000147699 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H18BrN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.0893999999998 0 1 AuxInfo=1/0/N:10,17,11,14,19,22,13,21,12,20,15,16,18,1,9,4,8,3,7,5,6,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.2,22.1/rA:40BrO1NNNN2N2N2NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s10;s5s10;s4;s4;s6s7s13;s6;s9s14;s2s3s16;s8s12;s1s16;s5s8;s7s20;s10;s10;s11;s11;s13;s13;s14;s14;s3;s4;s17;s17;s5;s19;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27410.inp" -scrdir="/scratch/" chk=000147699-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 000147699 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 79 16 14 14 14 14 14 14 14 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 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000045 0.086222 0.027321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.3423829177 257 595 257 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 40 40 40 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 0 350.0893999999998 AuxInfo=1/0/N:10,17,11,14,19,22,13,21,12,20,15,16,18,1,9,4,8,3,7,5,6,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.2,22.1/rA:40BrO1NNNN2N2N2NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s10;s5s10;s4;s4;s6s7s13;s6;s9s14;s2s3s16;s8s12;s1s16;s5s8;s7s20;s10;s10;s11;s11;s13;s13;s14;s14;s3;s4;s17;s17;s5;s19;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104121 0.000000 4.805743 2.340240 0.000000 6.937848 6.188131 4.456505 0.000000 7.441728 5.344430 4.346884 7.108463 0.000000 4.253869 3.628774 2.642363 2.756983 6.105141 0.000000 4.175392 5.192431 4.948251 3.723431 7.985653 2.415271 0.000000 6.162215 4.645604 4.683220 7.891059 2.257777 6.199342 7.682439 0.000000 10.661821 9.444107 7.310798 3.777495 9.054026 6.414379 7.394754 10.513597 0.000000 6.782259 4.034936 2.518219 5.974606 2.551526 4.889956 7.177274 3.799940 7.937250 0.000000 5.822650 2.890120 1.463611 5.588521 3.874455 4.091281 6.411567 4.495606 7.932733 1.549001 0.000000 6.424431 4.039143 3.114063 6.534793 1.407749 5.187725 7.212680 2.312969 8.790087 1.507493 2.557111 0.000000 6.185586 6.101416 4.856469 1.462913 7.758891 2.476535 2.453454 8.153815 4.950581 6.747092 6.190270 7.118291 0.000000 8.375013 7.581861 5.727197 1.474556 8.135160 4.207224 4.927030 9.145803 2.475641 6.993474 6.709359 7.669989 2.478586 0.000000 4.674700 4.803062 3.993185 2.480043 7.150037 1.356643 1.373724 7.194348 6.236613 6.149019 5.435454 6.368713 1.512675 3.815395 0.000000 2.994960 2.458982 2.411396 4.132701 5.916598 1.378756 2.812578 5.571360 7.749519 4.768222 3.810828 4.860981 3.747888 5.583674 2.362992 0.000000 9.261396 8.000541 5.873544 2.484134 7.763730 5.011576 6.198478 9.118440 1.474625 6.611934 6.564179 7.422425 3.823809 1.542339 4.959921 6.326440 0.000000 3.447361 1.268570 1.377781 4.929556 5.040038 2.450765 4.329970 4.746465 8.204661 3.609836 2.494520 3.793223 4.920746 6.324570 3.715843 1.522197 6.755504 0.000000 5.526373 3.470021 3.407070 7.072403 2.221910 5.261282 7.009883 1.408274 9.747162 2.669454 3.127318 1.400283 7.390622 8.349052 6.403845 4.606685 8.324305 3.557014 0.000000 1.939359 3.046316 3.751825 5.019861 6.875457 2.411281 2.440164 6.130912 8.766811 6.012366 5.073510 5.886879 4.252638 6.446832 2.740307 1.415102 7.389141 2.611348 5.358090 0.000000 7.266357 5.592708 5.096997 7.883215 1.393783 6.624181 8.220025 1.345036 10.103055 3.706587 4.795551 2.266423 8.334456 9.001064 7.584753 6.250322 8.784634 5.469822 2.191686 6.968053 0.000000 2.876463 4.453279 4.819340 4.799050 7.839275 2.746997 1.355962 7.185950 8.553196 7.090989 6.232558 6.978880 3.690807 6.113719 2.321284 2.425710 7.277150 3.871731 6.533083 1.422919 7.920446 0.000000 7.657926 4.754705 3.432282 6.886469 2.953688 5.908585 8.233291 4.330555 8.515790 1.110292 2.153987 2.160969 7.739159 7.803952 7.185495 5.763081 7.275590 4.502226 3.290510 7.003309 4.138572 8.127950 0.000000 7.266616 4.711106 2.754793 5.296182 2.779793 4.721231 7.017074 4.404551 6.946822 1.110708 2.181161 2.161367 6.236613 6.180282 5.871676 4.912097 5.661302 4.016334 3.440322 6.228460 4.069980 7.139334 1.775367 0.000000 5.483227 2.399842 2.073767 6.480330 4.175401 4.634072 6.797727 4.330160 8.997474 2.196389 1.103710 2.782562 6.921588 7.671208 5.987307 4.031470 7.618398 2.532493 2.930382 5.106478 4.873095 6.402435 2.551268 3.103302 0.000000 6.556488 3.618757 2.111356 5.669010 4.703299 4.500978 6.873235 5.549621 7.648150 2.171620 1.107924 3.485839 6.399636 6.631699 5.807123 4.403725 6.369896 3.196345 4.194422 5.714855 5.751997 6.805814 2.394988 2.528706 1.784872 0.000000 6.593024 6.805292 5.627260 2.119447 8.055145 3.238347 2.650484 8.398046 5.176543 7.364597 6.964538 7.571007 1.108150 2.825982 2.131310 4.403635 4.176938 5.647557 7.799371 4.715765 8.522506 3.948056 8.391985 6.812847 7.694601 7.270293 0.000000 6.560963 6.646216 5.545229 2.172349 8.772791 3.145827 2.718798 9.132647 5.132486 7.578652 6.870815 8.049988 1.121892 2.734807 2.122895 4.316596 4.208381 5.526858 8.301181 4.678274 9.371591 3.974631 8.529038 7.097289 7.561154 6.964067 1.771875 0.000000 8.699267 7.973616 6.226230 2.178729 9.025169 4.635601 5.190263 9.987659 2.669963 7.666293 7.209206 8.449408 2.838588 1.116180 4.174476 5.981282 2.169781 6.754139 9.102155 6.783450 9.917243 6.390344 8.432641 6.907800 8.131086 7.011469 3.324762 2.639165 0.000000 8.777692 8.269273 6.500304 2.102282 8.590844 4.766128 5.060970 9.543256 2.726296 7.726365 7.542528 8.251142 2.684951 1.109774 4.137495 6.132224 2.173918 7.009974 8.877235 6.844685 9.359014 6.331425 8.582903 6.891584 8.492427 7.565579 2.577437 2.957493 1.785597 0.000000 5.248765 3.215278 1.026869 3.472594 4.583095 2.118502 4.520131 5.185225 6.319624 2.889417 2.183082 3.553930 4.017257 4.720008 3.382824 2.452681 4.870583 2.045254 4.037222 3.859769 5.417971 4.670818 3.850975 2.713220 3.019544 2.574440 4.789816 4.757430 5.268544 5.491048 0.000000 6.624494 5.509135 3.671763 1.027611 6.693513 2.384596 3.935862 7.513319 4.086935 5.258812 4.739306 5.976669 2.075396 2.111011 2.584225 3.692176 2.711195 4.261643 6.557733 4.770442 7.555066 4.813151 6.123085 4.640615 5.637832 4.724669 2.967287 2.644090 2.582235 2.993458 2.700898 0.000000 9.090575 7.542659 5.365240 2.745175 7.519399 4.876386 6.382345 8.924507 2.097924 6.060882 5.914552 7.049449 4.142691 2.170706 5.068239 6.108432 1.108723 6.343948 8.004799 7.282367 8.633038 7.344060 6.632300 5.150837 6.968421 5.572500 4.733117 4.472892 2.507679 3.085370 4.423050 2.542618 0.000000 9.137054 7.821585 5.646254 2.664610 6.955733 4.972244 6.258190 8.387726 2.190638 6.100226 6.281650 6.773228 4.023671 2.164755 5.015697 6.226420 1.115140 6.582670 7.711047 7.312109 7.949582 7.270030 6.787622 5.092290 7.352318 6.223109 4.229545 4.659049 3.082901 2.520665 4.650830 2.934294 1.787290 0.000000 8.312353 6.151640 4.855063 7.177207 1.019519 6.553288 8.487545 3.235137 8.703046 2.839499 4.322817 2.166828 7.980771 8.053183 7.552378 6.549661 7.505873 5.726599 3.211646 7.593203 2.160043 8.480232 3.071773 2.746897 4.785994 4.985491 8.253145 9.003505 8.972170 8.492696 4.937666 6.793205 7.276413 6.641095 0.000000 4.672584 2.574378 3.174697 7.139637 3.288318 4.998475 6.659143 2.178576 10.062140 3.114955 3.028281 2.242163 7.308000 8.490144 6.168188 4.109672 8.609394 2.967268 1.088419 4.737804 3.222973 6.022613 3.736972 3.984596 2.541902 4.093089 7.790246 8.128840 9.148731 9.062653 3.978581 6.571519 8.242666 8.110587 4.254030 0.000000 8.098439 6.629642 6.125605 8.586154 2.188143 7.490050 8.950904 2.167784 10.647130 4.685124 5.852164 3.306956 9.038059 9.641964 8.356956 7.171530 9.385730 6.491545 3.250829 7.820340 1.087541 8.684595 5.046998 4.931386 5.955361 6.782113 9.120952 10.108415 10.610553 9.909683 6.372536 8.345953 9.317766 8.476503 2.595727 4.242310 0.000000 2.954494 5.186543 5.832863 5.766117 8.686644 3.841566 2.093770 7.831174 9.479049 8.072200 7.213426 7.859745 4.546349 7.015547 3.307790 3.427223 8.249813 4.786898 7.285746 2.188943 8.639398 1.094840 9.104212 8.167582 7.294215 7.815288 4.651989 4.710678 7.247867 7.138518 5.743415 5.852438 8.367169 8.251437 9.370047 6.724317 9.354491 0.000000 11.067502 10.047141 7.954298 4.142319 9.466192 6.866997 7.601251 10.890215 1.024160 8.576639 8.646842 9.306038 5.167054 2.792355 6.538718 8.223897 2.113929 8.788670 10.226231 9.152426 10.439964 8.819328 9.204497 7.566135 9.710462 8.452636 5.176295 5.367514 3.081628 2.617206 6.940531 4.654205 2.990575 2.535029 9.097909 10.580064 10.907285 9.688870 0.000000 11.329669 9.878639 7.663587 4.572548 9.199974 7.078453 8.257284 10.817606 1.022777 8.032967 8.112970 8.975682 5.837542 3.384975 7.042996 8.368875 2.121278 8.669795 10.033588 9.470936 10.329761 9.363872 8.491369 7.014510 9.194594 7.735809 6.125402 6.038704 3.536247 3.728601 6.713890 4.723784 2.363016 2.662058 8.763124 10.396395 10.862352 10.324812 1.699207 0.000000 C13H18BrN7O 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 0 350.0893999999998 AuxInfo=1/0/N:10,17,11,14,19,22,13,21,12,20,15,16,18,1,9,4,8,3,7,5,6,2/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,19.2,21.2,22.1/rA:40BrO1NNNN2N2N2NCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s10;s5s10;s4;s4;s6s7s13;s6;s9s14;s2s3s16;s8s12;s1s16;s5s8;s7s20;s10;s10;s11;s11;s13;s13;s14;s14;s3;s4;s17;s17;s5;s19;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1925948 0.1457821 0.0925275 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= 14028 NPrTT= 71001 LenC2= 11907 LenP2D= 36876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.18D-03 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -976.418686907906 -975.388138910492 1.030547997414 -976.231355802978 -0.843216892486 -976.707399380556 -0.476043577579 -976.747728150801 -0.040328770245 -976.764365054738 -0.016636903937 -976.768429879697 -0.004064824959 -976.768933160984 -0.000503281286 -976.769197357300 -0.000264196316 -976.769215294294 -0.000017936994 -976.769220908079 -0.000005613784 -976.769221534308 -0.000000626229 -976.769221622279 -0.000000087971 -976.769221640069 -0.000000017791 -976.769221641409 -0.000000001339 -976.769221641625 -0.000000000216 -976.769221641629 -0.000000000005 -976.769221642 17 9.634145219032e+02 -5.635926384891e+03 2.013400258428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384193. IVT= 220285 IEndB= 220285 NGot= 939524096 MDV= 389726531 LenX= 389726531 LenY= 389660041 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523435 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558175954. 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.07D+02 9.92D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 3.16D+02 3.61D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.58D+00 2.17D-01. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.56D-03 5.25D-03. 84 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.39D-07 4.28D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.19D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.48D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.515 -29.650 211.724 1.358 17.089 151.377 515.757 -79.866 357.274 14.769 45.409 269.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.700S 2017-07-23T19:37:56.000+02:00 -18.74242 -14.05182 -14.03934 -14.03415 -14.03161 -13.98933 -13.97804 -13.97753 -10.01411 -10.00025 -9.99148 -9.99085 -9.97788 -9.94767 -9.94577 -9.94189 -9.93889 -9.92891 -9.92705 -9.92232 -9.90213 -0.95858 -0.93924 -0.92708 -0.86021 -0.84246 -0.83548 -0.80112 -0.79302 -0.78992 -0.73394 -0.72330 -0.67238 -0.66851 -0.64083 -0.62558 -0.59898 -0.57309 -0.55605 -0.55153 -0.54121 -0.52432 -0.51236 -0.50148 -0.48118 -0.45408 -0.45002 -0.44377 -0.42888 -0.42748 -0.41818 -0.41656 -0.40382 -0.39626 -0.39320 -0.39011 -0.38176 -0.37109 -0.36865 -0.35945 -0.35563 -0.35193 -0.34797 -0.34236 -0.33194 -0.32839 -0.31190 -0.30687 -0.29907 -0.27998 -0.26567 -0.24300 -0.24138 -0.23493 -0.22407 -0.20579 -0.20320 -0.19563 -0.18154 -0.17592 -0.11668 -0.08724 -0.05693 -0.01606 -0.01137 0.02597 0.04130 0.04490 0.05007 0.05129 0.05857 0.06178 0.06944 0.07641 0.08670 0.09921 0.10130 0.11424 0.11983 0.12633 0.12672 0.12971 0.13644 0.13718 0.14561 0.14933 0.15484 0.16190 0.16540 0.17140 0.17220 0.17910 0.17987 0.18490 0.18888 0.19554 0.19700 0.20220 0.21132 0.21731 0.22482 0.22616 0.23519 0.24423 0.25625 0.25965 0.26433 0.26832 0.27512 0.27746 0.28359 0.29522 0.29718 0.30207 0.31057 0.31430 0.31676 0.32471 0.33118 0.34006 0.34551 0.35146 0.35801 0.36289 0.37814 0.38072 0.38606 0.38821 0.39353 0.39755 0.40031 0.40988 0.41689 0.43372 0.43724 0.44245 0.44591 0.45927 0.46773 0.46920 0.47397 0.47805 0.48340 0.48877 0.49469 0.50378 0.50913 0.51774 0.52842 0.53788 0.55200 0.56252 0.57718 0.58391 0.59615 0.60361 0.61390 0.62466 0.64659 0.65928 0.67052 0.68408 0.69976 0.70895 0.71987 0.74427 0.75977 0.77393 0.78848 0.79013 0.80906 0.82141 0.82860 0.83935 0.85095 0.86678 0.86755 0.87548 0.88463 0.89714 0.91786 0.93620 0.94109 0.95231 0.96973 0.97849 0.98276 1.00232 1.02114 1.04165 1.05242 1.06640 1.07349 1.09480 1.10451 1.11453 1.12197 1.13069 1.14892 1.16581 1.18008 1.19861 1.24183 1.27540 1.29919 1.31776 1.32717 1.38011 1.40531 1.42219 1.44996 1.49268 1.51828 1.56416 1.75047 8.03963 22.32324 22.41095 22.43804 22.47951 22.51350 22.52956 22.55883 22.59224 22.60350 22.62986 22.63559 22.67105 22.68034 31.45186 31.46650 31.47496 31.49283 31.51217 31.53318 31.53818 41.57920 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 Br O N N N N N N N 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 0.090934 -0.251736 -0.356992 -0.299002 -0.419224 -0.127640 0.021591 -0.082156 -0.580626 -0.481320 -0.366289 0.402597 -0.415148 -0.318373 -0.056845 0.175439 -0.395936 0.168589 -0.445572 -0.206948 -0.251224 -0.267364 0.231428 0.207725 0.256695 0.223558 0.251140 0.216728 0.213458 0.196460 0.336778 0.265783 0.192333 0.206437 0.298232 0.296562 0.255782 0.271260 0.264641 0.278243 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 Br O N N N N N N N C C C C C C C C C C C C C 0.090934 -0.251736 -0.020214 -0.033219 -0.120991 -0.127640 0.021591 -0.082156 -0.037742 -0.042166 0.113964 0.402597 0.052721 0.091546 -0.056845 0.175439 0.002833 0.168589 -0.149010 -0.206948 0.004558 0.003897 0.00000 -2.74992457e+00 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