Gaussian 09 GINC-KIMIK2124 CBGUSER 000081225 EM64L-G09RevD.01 11-Jun-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 254.13809999999984 0 1 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14799.inp" -scrdir="/scratch/" chk=000081225.chk nprocshared=8 mem=31GB #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 000081225 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 11 13 10 26 12 27 15 29 6 14 28 17 16 19 18 19 18 31 32 11 12 20 14 21 13 22 15 23 16 24 25 17 18 30 1.4451 1.4372 1.4277 0.9725 1.4117 0.9721 1.4168 0.9724 1.348 1.3614 1.0122 1.3444 1.3508 1.3657 1.3622 1.3736 1.4037 1.011 1.0108 1.53 1.5173 1.0949 1.5122 1.0968 1.5192 1.0968 1.5184 1.0977 1.3618 1.094 1.0944 1.4365 1.4014 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 15 6 6 14 5 16 18 18 18 31 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 5 5 11 4 4 4 13 13 24 7 7 14 6 6 16 8 8 9 7 7 8 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 14 28 28 17 19 19 31 32 32 11 12 20 12 20 20 10 14 21 14 21 21 10 13 22 13 22 22 12 15 23 15 23 23 11 16 16 13 24 25 24 25 25 14 17 17 16 18 18 9 17 17 8 30 30 108.5907 107.3387 107.6496 107.1562 114.5281 117.805 127.6669 104.6403 109.5512 118.6096 120.2623 119.311 120.4267 109.1638 111.1426 106.9343 103.0911 114.407 112.1314 107.2769 108.6807 106.7403 113.4108 111.5509 108.9195 112.5714 113.0677 108.9934 102.1782 109.2104 110.6498 105.1843 109.5786 107.4423 113.6202 111.3668 109.3915 122.4763 104.543 132.9806 108.6755 108.6587 107.7228 111.1792 111.209 109.2963 127.7529 124.9721 107.275 109.0136 130.688 120.2984 121.4995 115.9368 122.5638 130.6319 114.8006 114.5675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 14 28 6 6 28 28 5 5 19 19 16 16 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 1 1 10 10 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 11 11 7 7 14 14 6 6 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 6 6 14 14 14 14 17 17 16 16 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 14 21 12 15 23 11 12 20 10 13 22 13 24 25 17 17 11 16 11 16 16 18 14 17 8 30 9 17 7 30 8 17 8 17 1 14 21 1 14 21 1 14 21 3 13 22 3 13 22 3 13 22 5 16 5 16 5 16 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 17 7 17 6 18 6 18 8 9 8 9 4.8896 127.8729 -114.7972 -26.2611 -148.7523 92.4886 -64.8526 -177.8999 59.418 176.263 61.0915 -62.4098 -179.9877 -58.8792 59.4201 -0.0095 179.9135 179.9401 0.0027 0.0261 -179.9113 0.0121 -179.9948 -179.9914 -0.0132 0.0044 -179.9932 -179.9962 -0.006 0.0053 -179.997 179.9461 -0.0434 0.0359 -179.9536 -99.9871 140.001 16.574 18.2327 -101.7792 134.7938 140.2558 20.244 -103.1831 -37.5867 84.0006 -158.7901 -154.4127 -32.8255 84.3839 82.0445 -156.3682 -39.1589 146.4774 -33.6054 -94.3123 85.6049 30.5454 -149.5374 158.1326 -82.0223 42.0483 36.8873 156.7324 -79.1969 -79.284 40.5612 164.6318 -63.156 177.297 55.2582 179.5244 59.9774 -62.0614 54.3901 -65.1569 172.8043 179.9862 0.005 0.0584 -179.9229 -179.9929 0.0131 -0.011 179.995 -179.9945 -0.0044 -0.0021 179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8822 LenP2D= 29101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.12D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00213 0.00238 0.00346 0.00506 0.00559 0.01213 0.01326 0.01643 0.01649 0.02003 0.02030 0.02082 0.02139 0.02196 0.02211 0.03308 0.03458 0.03542 0.04385 0.04427 0.04908 0.05076 0.05231 0.05582 0.05830 0.06094 0.06255 0.06277 0.07037 0.07622 0.08108 0.08534 0.10792 0.11333 0.13094 0.13605 0.15152 0.15649 0.15984 0.15993 0.16012 0.16182 0.16449 0.17106 0.17781 0.18457 0.19879 0.22387 0.22653 0.23563 0.24398 0.24996 0.25420 0.25933 0.27058 0.27593 0.28070 0.30178 0.30483 0.31191 0.33112 0.34002 0.34091 0.34129 0.34413 0.34465 0.35198 0.35270 0.36600 0.37102 0.40311 0.42039 0.43836 0.44077 0.45352 0.45625 0.45814 0.45842 0.48528 0.49235 0.49524 0.50529 0.51462 0.52769 0.52925 0.53567 0.53973 0.54976 0.56110 RFO step: Lambda=-2.26953621D-08. 1 2 3 0.00147245 0.00000103 0.00000000 0.00000059 0.00000007 0.00000007 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 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 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 2.83490 2.81170 2.76073 1.88388 2.77843 1.87118 2.77128 1.87080 2.61873 2.61120 1.93073 2.60363 2.62820 2.55213 2.57107 2.61877 2.58795 1.92327 1.92450 2.90547 2.93923 2.09078 2.84723 2.08829 2.92329 2.09545 2.87823 2.09084 2.68044 2.10242 2.10097 2.72774 2.72147 2.06856 1.89933 1.86530 1.91701 1.91105 2.01703 2.09702 2.16702 1.77859 1.97265 2.06435 2.09870 2.07341 2.11096 1.88996 1.90866 1.93806 1.78344 1.95446 1.98174 1.86298 1.88327 1.86723 1.98088 1.90958 1.95396 1.94934 1.88988 1.94221 1.81072 1.92188 1.94581 1.84262 1.92992 1.89525 1.97165 1.91223 1.90999 2.10721 1.83168 2.34377 1.87789 1.93705 1.94633 1.88312 1.91027 1.90778 2.29711 2.15548 1.83043 1.96700 2.26569 2.05046 2.08675 2.07731 2.11912 2.24601 2.03521 2.00196 -0.19694 1.93800 -2.23982 -0.20494 -2.34299 1.84439 2.42540 0.49523 -1.70518 -1.50999 2.79010 0.64570 -3.10369 -1.04712 1.08448 -0.00863 -3.08311 3.11582 0.00419 -0.09591 3.07564 0.00974 3.14106 3.12936 0.01092 0.00170 -3.14080 -3.13883 0.00127 -0.00787 3.13462 -3.13232 0.01080 -0.00688 3.13624 -1.50378 2.70704 0.51085 0.50985 -1.56252 2.52448 2.63674 0.56437 -1.63181 -0.65679 1.37501 -2.82394 -2.65674 -0.62494 1.45930 1.51836 -2.73302 -0.64878 0.52271 -2.65933 2.58337 -0.59867 -1.52743 1.57371 2.59352 -1.57858 0.55567 0.52035 2.63144 -1.51750 -1.54746 0.56363 2.69788 -1.25993 2.93209 0.85778 2.96252 0.87135 -1.20296 0.82702 -1.26414 2.94473 -3.11955 0.00207 0.05803 -3.10354 3.11592 -0.01678 -0.00776 -3.14046 -3.12105 0.01902 0.00986 -3.13325 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00022 0.00011 0.00006 -0.00013 -0.00002 0.00003 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00008 0.00007 0.00000 0.00007 -0.00002 -0.00002 -0.00001 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0.00022 0.00061 0.00028 0.00066 0.00035 0.00074 -0.00057 -0.00056 -0.00049 -0.00062 -0.00061 -0.00055 -0.00069 -0.00068 -0.00062 0.00017 0.00022 0.00023 0.00006 0.00012 0.00013 -0.00002 0.00003 0.00004 -0.00007 0.00000 -0.00041 -0.00034 0.00009 -0.00001 0.00003 -0.00007 -0.00007 0.00000 0.00005 0.00011 -0.00006 -0.00004 -0.00006 -0.00002 0.00007 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00007 -0.00001 -0.00006 -0.00006 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00008 -0.00003 0.00003 -0.00007 0.00007 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00003 -0.00003 0.00006 0.00012 0.00004 -0.00005 -0.00006 -0.00003 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 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0.00074 0.00053 0.00045 0.00055 0.00056 0.00048 0.00058 0.00043 0.00077 0.00051 0.00084 0.00063 0.00096 -0.00112 -0.00102 -0.00105 -0.00122 -0.00111 -0.00114 -0.00130 -0.00119 -0.00122 0.00034 0.00037 0.00040 0.00009 0.00012 0.00015 0.00010 0.00013 0.00016 -0.00007 0.00009 -0.00037 -0.00021 0.00011 0.00000 -0.00004 -0.00014 -0.00013 0.00002 0.00000 0.00015 2.83497 2.81187 2.76079 1.88392 2.77837 1.87119 2.77127 1.87079 2.61873 2.61120 1.93073 2.60359 2.62823 2.55211 2.57104 2.61879 2.58795 1.92327 1.92450 2.90543 2.93935 2.09077 2.84727 2.08827 2.92329 2.09542 2.87829 2.09081 2.68041 2.10243 2.10096 2.72776 2.72148 2.06856 1.89923 1.86528 1.91708 1.91105 2.01708 2.09704 2.16693 1.77853 1.97266 2.06436 2.09871 2.07341 2.11095 1.89011 1.90871 1.93790 1.78346 1.95441 1.98176 1.86300 1.88336 1.86702 1.98086 1.90968 1.95396 1.94943 1.88971 1.94215 1.81085 1.92187 1.94584 1.84288 1.92992 1.89505 1.97153 1.91227 1.91000 2.10721 1.83166 2.34381 1.87790 1.93700 1.94638 1.88317 1.91027 1.90773 2.29713 2.15547 1.83041 1.96705 2.26566 2.05044 2.08677 2.07732 2.11909 2.24600 2.03523 2.00196 -0.19826 1.93672 -2.24117 -0.20339 -2.34146 1.84603 2.42392 0.49362 -1.70674 -1.50944 2.79054 0.64627 -3.10521 -1.04861 1.08294 -0.00854 -3.08284 3.11595 0.00407 -0.09596 3.07535 0.00971 3.14115 3.12956 0.01094 0.00166 -3.14081 -3.13900 0.00126 -0.00783 3.13463 -3.13218 0.01078 -0.00683 3.13613 -1.50339 2.70732 0.51107 0.51036 -1.56212 2.52482 2.63726 0.56478 -1.63146 -0.65607 1.37565 -2.82320 -2.65621 -0.62450 1.45985 1.51893 -2.73254 -0.64820 0.52314 -2.65857 2.58388 -0.59782 -1.52680 1.57468 2.59240 -1.57960 0.55462 0.51913 2.63032 -1.51865 -1.54876 0.56244 2.69665 -1.25959 2.93246 0.85818 2.96261 0.87148 -1.20281 0.82712 -1.26401 2.94489 -3.11962 0.00216 0.05766 -3.10375 3.11603 -0.01678 -0.00779 -3.14060 -3.12119 0.01904 0.00986 -3.13310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.009397 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.454482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 19 11 13 10 26 12 27 15 29 6 14 28 17 16 19 18 19 18 31 32 11 12 20 14 21 13 22 15 23 16 24 25 17 18 30 1.5002 1.4879 1.4609 0.9969 1.4703 0.9902 1.4665 0.99 1.3858 1.3818 1.0217 1.3778 1.3908 1.3505 1.3605 1.3858 1.3695 1.0178 1.0184 1.5375 1.5554 1.1064 1.5067 1.1051 1.5469 1.1089 1.5231 1.1064 1.4184 1.1126 1.1118 1.4435 1.4401 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 12 15 6 6 14 5 16 18 18 18 31 2 2 2 11 11 12 1 1 1 10 10 14 3 3 3 10 10 13 1 1 1 12 12 15 5 5 11 4 4 4 13 13 24 7 7 14 6 6 16 8 8 9 7 7 8 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 27 29 14 28 28 17 19 19 31 32 32 11 12 20 12 20 20 10 14 21 14 21 21 10 13 22 13 22 22 12 15 23 15 23 23 11 16 16 13 24 25 24 25 25 14 17 17 16 18 18 9 17 17 8 30 30 108.8235 106.8739 109.8365 109.4954 115.5671 120.1504 124.1608 101.9058 113.0246 118.2788 120.2468 118.7975 120.9491 108.287 109.3582 111.0425 102.1836 111.9822 113.5456 106.7408 107.9035 106.9843 113.4959 109.4107 111.9539 111.6889 108.282 111.2804 103.7465 110.1156 111.4867 105.5745 110.5761 108.5898 112.9673 109.5625 109.4343 120.7341 104.9476 134.2884 107.5954 110.9851 111.5164 107.8951 109.4506 109.3075 131.6146 123.4996 104.8758 112.7007 129.8142 117.4827 119.5622 119.0209 121.4169 128.687 116.6091 114.7038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 14 28 6 6 28 28 5 5 19 19 16 16 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 1 1 10 10 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 11 11 7 7 14 14 6 6 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 15 15 15 6 6 14 14 14 14 17 17 16 16 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 14 21 12 15 23 11 12 20 10 13 22 13 24 25 17 17 11 16 11 16 16 18 14 17 8 30 9 17 7 30 8 17 8 17 1 14 21 1 14 21 1 14 21 3 13 22 3 13 22 3 13 22 5 16 5 16 5 16 1 15 23 1 15 23 1 15 23 4 24 25 4 24 25 4 24 25 7 17 7 17 6 18 6 18 8 9 8 -11.2837 111.0391 -128.3321 -11.7424 -134.2435 105.6755 138.9653 28.3744 -97.6998 -86.5158 159.8609 36.9961 -177.8286 -59.9956 62.1362 -0.4946 -176.6491 178.5234 0.2402 -5.4954 176.2214 0.5581 179.9696 179.2991 0.6258 0.0972 -179.9548 -179.8416 0.0729 -0.4509 179.6003 -179.4687 0.6189 -0.3943 179.6933 -86.1603 155.1017 29.2698 29.212 -89.526 144.642 151.0742 32.3362 -93.4958 -37.6314 78.782 -161.7997 -152.2199 -35.8065 83.6117 86.9959 -156.5907 -37.1724 29.9489 -152.3685 148.0163 -34.3011 -87.5154 90.1672 148.5978 -90.4458 31.8374 29.8138 150.7702 -86.9466 -88.6627 32.2936 154.5769 -72.1885 167.9964 49.1472 169.74 49.9249 -68.9243 47.3849 -72.4301 168.7207 -178.7369 0.1184 3.3247 -177.82 178.5292 -0.9613 -0.4445 -179.935 -178.8232 1.0897 0.5649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203541 0.000000 3.598742 2.710632 0.000000 2.830934 5.303768 4.422435 0.000000 3.624544 4.270939 5.741583 6.335804 0.000000 4.618252 5.527189 6.725364 7.125547 1.348002 0.000000 3.033338 5.239217 4.955415 4.427469 3.477926 3.559523 0.000000 5.399582 7.376592 7.231975 6.701218 4.406402 3.646339 2.488974 0.000000 6.712955 8.177041 8.683398 8.577759 4.311251 3.037855 4.323275 2.413365 0.000000 2.396315 1.427739 2.437087 4.709054 3.414896 4.540955 3.861825 5.995210 6.951908 0.000000 1.445097 2.411087 3.634751 4.247171 2.520123 3.705348 3.219991 5.331302 6.213597 1.529957 0.000000 2.348887 2.429680 1.411699 3.759793 4.496380 5.453117 3.649066 5.990278 7.419665 1.517295 2.386324 0.000000 1.437167 3.016727 2.445734 2.385509 4.735163 5.731030 3.653754 6.140412 7.693084 2.362790 2.340508 1.519228 0.000000 2.403131 3.656408 4.667819 5.048932 1.361370 2.279057 2.435458 4.059183 4.710647 2.542860 1.512231 3.327196 3.464756 0.000000 2.415264 4.496580 3.210478 1.416821 5.749029 6.535778 3.702987 6.095987 8.002641 3.730601 3.614600 2.542073 1.518401 4.399549 0.000000 3.004164 4.771927 5.174266 5.129672 2.153794 2.264792 1.350768 2.721982 3.765172 3.470275 2.636131 3.809262 3.941615 1.361782 4.449890 0.000000 4.334354 5.785707 6.442171 6.501304 2.130888 1.344420 2.472318 2.342990 2.460105 4.570029 3.753538 5.122388 5.351604 2.253821 5.877407 1.436475 0.000000 5.413332 7.066314 7.401082 7.207692 3.515080 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85932 0.94545 0.91852 1.14533 1.06664 1.22162 0.28739 0.26218 0.38382 1.13230 0.85946 0.94449 0.91329 1.12855 1.01909 1.31421 0.38755 0.22475 0.47573 1.13228 0.85948 0.94486 0.90297 1.10709 1.11085 1.25149 0.32286 0.31547 0.44184 1.13229 0.85951 0.94477 0.90200 1.35736 1.02189 1.08576 0.51526 0.23541 0.35795 1.15921 0.83097 0.84186 0.73108 0.94987 1.04120 1.10856 0.11480 0.22089 0.39525 1.15985 0.83018 0.89422 0.77898 0.91596 1.02958 0.93569 0.06779 0.16473 0.26345 1.15981 0.83015 0.89295 0.76401 1.10234 0.94215 0.87310 0.20693 -0.01793 0.24442 1.15970 0.83042 0.88291 0.72034 1.02748 1.00518 0.91244 0.08358 0.10837 0.30422 1.15907 0.83136 0.81968 0.74280 0.95349 1.01897 1.17340 0.19962 0.21975 0.49832 1.17436 0.81397 0.74788 0.55228 0.82595 0.85727 0.90604 0.09472 0.12361 0.08189 1.17436 0.81389 0.73966 0.61688 0.87224 0.80747 0.91268 0.04383 0.09835 0.12154 1.17430 0.81399 0.74506 0.54771 0.81804 0.91234 0.87803 0.05385 0.13640 0.12343 1.17436 0.81398 0.74964 0.52190 0.84657 0.91221 0.83367 0.09314 0.02460 0.06644 1.17424 0.81390 0.75675 0.31513 0.90946 0.85474 0.85685 -0.16024 -0.01934 0.15751 1.17430 0.81413 0.74581 0.61620 0.96806 0.89125 0.77336 0.21007 0.13333 0.06540 1.17418 0.81374 0.76137 0.38670 0.91622 0.90606 0.85121 0.06990 0.00746 0.21647 1.17415 0.81388 0.76304 0.31014 0.94106 0.86706 0.86764 0.03385 0.09642 0.21612 1.17438 0.81406 0.77336 0.26677 0.86786 0.89499 0.79141 0.03987 0.08993 0.17037 1.17445 0.81415 0.78157 0.47161 0.84178 0.94561 0.77553 0.21706 0.18526 0.21851 0.52286 0.23014 0.51936 0.23454 0.51847 0.22884 0.51575 0.22467 0.52435 0.31590 0.51637 0.23998 0.50102 0.16271 0.49886 0.16510 0.49540 0.17320 0.50051 0.15411 0.52132 0.23711 0.49073 0.16831 0.49057 0.17868 -2.4481 -2.0210 1.0081 3.3307 -105.8649 -90.6320 -116.8895 16.0666 3.5602 10.8452 -1.4028 13.8302 -12.4274 16.0666 3.5602 10.8452 -173.1104 -9.9111 0.1091 42.8418 40.1172 10.5995 -12.4882 -6.7820 -21.1855 31.5445 -3932.5660 -1130.0352 -547.8159 288.7678 -20.3688 98.2842 4.0250 24.6028 24.2780 -1038.1252 -944.0168 -333.5102 83.5282 -20.5418 10.7613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13809999999984 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101018 0.000000 3.635335 2.730480 0.000000 2.983276 5.320670 4.393564 0.000000 2.767805 4.925019 5.578274 4.885389 0.000000 4.125341 6.084601 6.615653 5.987002 1.385770 0.000000 4.688599 4.461278 5.285436 7.187399 3.594570 3.664797 0.000000 6.527776 6.895721 7.444140 8.740702 4.500722 3.734657 2.466586 0.000000 6.932535 8.206173 8.632081 8.767794 4.327895 3.038271 4.247288 2.359050 0.000000 2.437863 1.460916 2.504235 4.826845 3.771632 4.837126 3.337732 5.683343 6.901426 0.000000 1.500163 2.430597 3.691922 4.418745 2.511456 3.746777 3.394927 5.446292 6.217223 1.537509 0.000000 2.417185 2.461675 1.470283 3.808698 4.109223 5.159177 4.227269 6.315305 7.314215 1.555372 2.406761 0.000000 1.487885 3.024325 2.445753 2.412641 3.877592 5.110082 5.181792 7.122803 7.712151 2.440430 2.429952 1.546941 0.000000 2.431108 3.748716 4.627923 5.039171 1.381789 2.341467 2.562513 4.156310 4.717506 2.545817 1.506689 3.204583 3.385105 0.000000 2.475182 4.519776 3.273984 1.466497 4.239143 5.287534 6.003264 7.596072 7.857016 3.775108 3.627799 2.559608 1.523094 4.147865 0.000000 3.793234 4.473696 5.258723 6.260265 2.220896 2.348798 1.390784 2.767827 3.735234 3.213497 2.695672 3.946836 4.526251 1.418430 5.208606 0.000000 4.555044 5.821074 6.415526 6.702672 2.146257 1.377781 2.496779 2.413752 2.450632 4.530232 3.766741 5.036877 5.389853 2.268651 5.764701 1.443459 0.000000 5.956444 6.925570 7.443378 8.029125 3.570514 2.552106 2.878159 1.360550 1.369484 5.639176 5.079647 6.157559 6.692266 3.623035 7.017520 2.464996 1.440139 0.000000 5.933654 5.778004 6.441698 8.308615 4.428061 4.079829 1.350529 1.385795 3.614794 4.662858 4.698100 5.434146 6.418056 3.672991 7.095190 2.286375 2.716019 2.357547 0.000000 3.373232 2.125820 3.034016 5.771623 4.010886 4.826037 2.501590 4.921145 6.433727 1.106393 2.204889 2.240128 3.417148 2.660966 4.596706 2.798837 4.210564 5.104532 3.771753 0.000000 2.107178 2.464278 4.411324 5.055575 3.041631 4.250606 3.855772 5.907004 6.689254 2.171278 1.105076 3.311912 3.201654 2.176296 4.490374 3.249194 4.290026 5.567644 5.137163 2.765257 0.000000 2.929925 3.401729 2.138860 4.086194 3.900551 4.720931 3.875457 5.687082 6.624814 2.198878 2.847393 1.108865 2.208895 3.110718 2.659753 3.588046 4.520746 5.523725 4.924345 2.467413 3.896581 0.000000 2.118391 2.939532 2.494153 2.552991 4.801277 6.097354 6.004149 8.083156 8.750526 2.903808 3.053615 2.182517 1.106423 4.264329 2.159953 5.440448 6.384372 7.701006 7.290728 3.964461 3.544118 3.081169 0.000000 3.412954 4.847962 2.960408 2.134711 5.149386 6.109650 6.438759 8.048976 8.457261 4.166900 4.382075 2.702189 2.144518 4.919786 1.112554 5.822395 6.442362 7.592111 7.484854 4.894978 5.286907 2.702453 2.555253 0.000000 2.639532 4.981462 3.874371 2.140716 3.582074 4.445925 5.554632 6.858715 6.922132 3.960039 3.613457 2.878973 2.164172 3.708884 1.111786 4.645790 4.982047 6.183414 6.522936 4.609726 4.572022 2.591694 3.073626 1.814329 0.000000 3.563702 0.996908 2.103369 5.271689 5.620107 6.780974 5.100702 7.528309 8.882517 1.993386 3.182352 2.394591 3.053397 4.478146 4.450668 5.179538 6.520531 7.600063 6.381128 2.617691 3.377880 3.392749 2.777120 4.563425 5.057773 0.000000 4.406282 3.248628 0.990187 5.209000 6.009213 6.905877 5.179224 7.259738 8.615997 2.909016 4.249270 2.032302 3.293224 4.987456 3.974470 5.367331 6.535654 7.409631 6.213676 3.088837 5.008221 2.297037 3.471491 3.531013 4.414602 2.627833 0.000000 2.489568 5.150741 5.726380 4.249463 1.021697 2.094396 4.556164 5.505567 5.132313 4.137430 2.764156 4.293438 3.681397 2.130416 3.885888 3.208371 3.121266 4.514374 5.442431 4.605227 3.211388 4.210351 4.521060 4.906108 3.290352 5.797393 6.288172 0.000000 3.867929 6.253768 5.081051 0.989984 5.435784 6.398956 7.843859 9.222260 9.084482 5.680205 5.277102 4.553648 3.283597 5.733357 2.024774 6.882760 7.183433 8.453216 8.888411 6.566200 5.965222 4.661981 3.479367 2.408284 2.428775 6.165547 5.816702 4.771766 0.000000 6.755972 6.159847 6.808385 9.133417 5.475859 5.174360 2.084813 2.094419 4.451888 5.181533 5.459884 5.985183 7.123559 4.610380 7.863707 3.284641 3.809739 3.316164 1.094633 4.166566 5.850033 5.504037 7.932688 8.154647 7.360522 6.693900 6.452736 6.481550 9.730555 0.000000 6.833477 8.464255 8.862390 8.484034 4.124378 2.744505 4.854826 3.282413 1.017752 7.157316 6.301859 7.485058 7.683494 4.802316 7.708783 4.080578 2.656002 2.077375 4.431916 6.835328 6.765511 6.819407 8.723092 8.379741 6.731855 9.150506 8.939562 4.777100 8.740575 5.349432 0.000000 7.888184 8.986398 9.385329 9.724126 5.326020 4.054101 4.806355 2.547994 1.018403 7.691320 7.108937 8.122125 8.619667 5.625586 8.766673 4.527587 3.364017 2.063083 3.925388 7.127172 7.569358 7.393120 9.660710 9.310713 7.826973 9.648643 9.290236 6.147333 10.025003 4.568994 1.771732 0.000000 0.6727915 0.2252072 0.1904489 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8757 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -961.961383905660 -962.056554294555 -0.095170388895 -962.191462042749 -0.134907748193 -961.666554441386 0.524907601363 -962.184377491026 -0.517823049640 -962.245591471409 -0.061213980383 -962.246043554932 -0.000452083523 -962.246203450574 -0.000159895642 -962.246217720573 -0.000014270000 -962.246189072897 0.000028647676 -962.246188034814 0.000001038083 -962.246189607443 -0.000001572628 -962.246189647886 -0.000000040443 -962.246189682294 -0.000000034408 -962.246189689448 -0.000000007154 -962.246189689968 -0.000000000520 -962.246189689974 -0.000000000006 -962.246189689999 -0.000000000025 -962.246189690 18 9.594046969349e+02 -5.269494295502e+03 1.839462397588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63143170e-01 -7.95132435e-01 3.96609853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013058442 0.009274350 -0.018887349 0.031057560 -0.000189060 -0.000447129 0.018847781 -0.019817080 0.014745015 0.012109880 -0.000566102 -0.031468628 0.005361010 -0.017867270 -0.006748992 -0.038502674 -0.031113690 -0.005536599 -0.016714986 0.034016092 0.016207793 -0.012756458 -0.002292590 0.000077734 0.030324563 0.011933094 0.001131272 -0.007625476 -0.012256502 0.010905791 -0.029654036 0.006811019 -0.002603560 -0.002740472 0.003683835 -0.002020402 0.009641942 0.019197743 -0.003353136 0.040395322 -0.026229575 -0.013886827 -0.011835472 -0.005006139 0.007717096 -0.008026074 0.020569845 0.007210250 0.017132650 -0.008536954 -0.004943290 -0.032210850 0.009430712 0.006132601 0.015365428 0.009285870 0.002021481 -0.011216386 0.002628139 0.005340122 0.002218183 -0.011269350 -0.002936046 -0.012108181 0.004411264 -0.001792954 0.010448326 -0.002747161 0.002908834 0.009565364 -0.003315418 0.015008056 -0.010985241 -0.005037625 0.010211505 -0.002645129 -0.015100657 -0.004818860 0.008641760 0.012914598 0.006060772 0.001868785 -0.005066244 -0.003160441 0.000712891 0.016256901 -0.005300248 -0.000971621 0.006332406 0.002234616 0.000716390 -0.005646679 -0.002041853 -0.003356338 0.005312225 0.002033378 0.040395322 0.013908460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.297157146083 -962.297165805457 -0.000008659374 -962.297165639870 0.000000165587 -962.297165900225 -0.000000260355 -962.297165908324 -0.000000008099 -962.297165921855 -0.000000013531 -962.297165922332 -0.000000000477 -962.297165922389 -0.000000000057 -962.297165922382 0.000000000007 -962.297165922 9 9.580924135437e+02 -5.208285595807e+03 1.809528982285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801347 -18.774118 -18.767090 -18.758655 -14.093224 -14.043537 -14.032253 -13.999786 -13.996927 -10.001692 -9.981270 -9.973766 -9.962286 -9.962147 -9.961764 -9.958569 -9.958093 -9.948688 -9.944832 -0.983896 -0.974798 -0.948389 -0.933445 -0.922716 -0.908003 -0.861304 -0.796152 -0.777657 -0.735144 -0.722355 -0.697477 -0.638745 -0.627208 -0.596352 -0.566656 -0.550160 -0.540332 -0.516029 -0.501359 -0.493845 -0.486175 -0.472475 -0.463089 -0.456509 -0.434286 -0.431049 -0.427202 -0.413412 -0.402767 -0.392104 -0.386350 -0.369089 -0.366742 -0.361306 -0.348471 -0.322057 -0.321078 -0.292925 -0.290981 -0.287826 -0.275927 -0.259797 -0.257744 -0.241333 -0.239650 -0.228402 -0.222927 -0.217975 -0.200580 -0.197496 -0.083482 -0.035380 -0.015462 -0.002461 0.024708 0.039936 0.053321 0.067899 0.071871 0.079567 0.084505 0.094732 0.101213 0.103247 0.114530 0.119455 0.129344 0.134740 0.141315 0.150587 0.154708 0.161234 0.167148 0.171838 0.177199 0.189641 0.198097 0.216061 0.217950 0.223953 0.234752 0.239313 0.253004 0.261468 0.265761 0.274973 0.287050 0.292787 0.297897 0.307366 0.309843 0.321852 0.328743 0.331774 0.340969 0.350608 0.359466 0.360524 0.372893 0.379622 0.392550 0.396759 0.406197 0.415846 0.419116 0.423086 0.428775 0.433863 0.446166 0.461114 0.471006 0.491209 0.496091 0.506652 0.512870 0.522754 0.526411 0.551550 0.569104 0.572553 0.593338 0.604336 0.612561 0.615890 0.635682 0.645249 0.648459 0.671421 0.689328 0.700033 0.705414 0.728908 0.740002 0.755159 0.771241 0.778666 0.802546 0.814193 0.832968 0.837893 0.860323 0.864138 0.875326 0.898040 0.915825 0.923738 0.945239 0.947644 0.961388 0.988631 0.997869 1.003808 1.022975 1.038414 1.061742 1.072087 1.086113 1.093924 1.110578 1.126527 1.150571 1.174002 1.194285 1.216299 1.260482 1.278471 1.317051 1.357245 1.387102 1.435439 1.472641 1.487703 1.514396 1.653196 1.698536 1.751946 1.810299 22.326621 22.448983 22.476494 22.521715 22.539051 22.593755 22.605271 22.628048 22.667652 22.743078 31.426161 31.443692 31.516429 31.546105 31.549323 41.473458 41.481826 41.536319 41.560813 29.118411 29.117611 29.118879 29.117778 22.044828 22.048569 22.045836 22.046196 22.046328 15.956302 15.958529 15.957442 15.958031 15.957713 15.953720 15.956126 15.958898 15.951904 15.950475 1.923969 2.355400 2.444333 2.550362 2.630343 1.847559 1.940296 2.101596 1.990136 1.824111 1.836959 1.788609 1.755234 1.687062 1.677685 1.755495 1.694401 1.485035 1.429707 1.701287 1.677172 1.548790 1.686693 1.387649 1.647922 1.638188 1.369467 1.324429 1.585002 1.461628 1.629668 1.560383 1.374691 1.639121 1.505823 1.616057 1.848308 1.550565 2.203590 2.159026 2.318048 2.009048 2.029668 1.622587 1.669224 1.934467 2.195608 2.226033 2.280015 1.969658 1.694521 1.940594 1.815529 1.936419 1.741273 1.609454 1.872964 1.549922 1.817203 1.691793 1.826535 1.716524 1.901242 1.656206 1.460231 2.083200 1.885148 1.508266 1.460746 1.577188 1.740227 1.646015 1.475825 1.518872 2.031662 1.930465 1.921469 2.033866 1.939636 1.609279 1.770523 1.786864 2.310660 1.644265 1.755391 1.470657 1.909782 1.532682 1.812450 1.499868 2.062181 1.662953 1.577577 1.782356 1.834042 2.050633 2.061954 1.971059 2.179833 2.052862 1.865100 2.209537 2.214906 2.317526 2.266361 2.168616 2.198547 2.352307 1.973889 2.044865 2.107887 2.120160 2.084267 1.989064 1.913092 2.185864 2.238127 1.882809 2.675904 2.644151 2.813997 2.612952 2.185773 2.266786 2.324661 2.178834 2.211775 2.548819 2.343082 2.271875 2.554218 2.183681 2.251551 2.550587 2.623616 2.604797 2.758321 2.806556 2.769627 2.942124 2.815021 2.684942 3.173436 2.749060 2.867301 2.754012 2.886469 2.804962 2.633189 2.870139 2.813993 2.696971 2.849257 2.843372 2.775939 2.822752 2.907102 2.651490 2.976267 2.877614 2.655272 2.966517 2.828494 3.035096 2.991800 3.164903 3.016169 3.300898 3.177424 3.886433 3.191652 3.842011 4.057247 3.972603 4.649060 4.868726 4.947544 5.303100 57.416570 57.413681 57.402461 57.411748 57.409025 57.391662 57.390493 57.388221 57.389922 57.389475 80.088242 80.071432 80.055770 80.064758 80.068214 105.851092 105.849187 105.847898 105.841225 9.580924135437D+02 PT7541.200S 2017-06-11T13:53:49.000+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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.222619 -0.399411 -0.389185 -0.412210 -0.393679 -0.040438 0.002081 -0.034624 -0.616457 -0.177978 -0.200894 -0.203153 -0.036490 0.341015 -0.391926 -0.103302 -0.083347 0.116995 -0.425532 0.247009 0.246110 0.252684 0.259582 0.159744 0.243650 0.336263 0.336045 0.331403 0.345380 0.241569 0.340961 0.330753 0.00000 -14.04354 -14.03225 -13.99979 -13.99693 -10.00169 -9.98127 -9.97377 -9.96229 -9.96215 -9.96176 -9.95857 -9.95809 -9.94869 -9.94483 -0.98390 -0.97480 -0.94839 -0.93344 -0.92272 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0.88255 0.73103 1.07509 0.90839 0.95651 0.21737 0.28777 0.00943 1.15906 0.83134 0.82159 0.73977 0.99125 1.16263 0.99965 0.22379 0.48489 0.19673 1.17441 0.81401 0.74052 0.58922 0.83931 0.79394 0.92709 0.04648 0.00820 0.22234 1.17442 0.81392 0.74075 0.62399 0.82442 0.93813 0.80123 -0.00037 0.19486 0.05819 1.17444 0.81404 0.74058 0.59490 0.78881 0.92461 0.83475 0.12731 0.18491 0.08446 1.17445 0.81400 0.74975 0.52102 0.87630 0.82998 0.84275 0.10817 0.05091 0.02816 1.17431 0.81399 0.75553 0.35500 0.92159 0.84121 0.82046 -0.11666 0.16351 -0.04603 1.17440 0.81419 0.74494 0.61975 0.91131 0.91484 0.76346 0.18434 0.15947 0.06832 1.17426 0.81388 0.75236 0.44159 0.89933 0.83948 0.88328 0.03256 0.22684 0.04720 1.17423 0.81393 0.75902 0.36669 0.92186 0.86064 0.85316 0.00223 0.23178 0.09181 1.17441 0.81406 0.77772 0.24402 0.87646 0.78034 0.89292 0.11370 0.15532 0.02423 1.17446 0.81420 0.78141 0.47500 0.83430 0.76485 0.95758 0.20917 0.21649 0.17661 0.51002 0.18733 0.50837 0.20310 0.51442 0.24453 0.50889 0.23315 0.51208 0.28147 0.51207 0.29422 0.47404 0.16705 0.48430 0.15245 0.48183 0.15486 0.48990 0.16358 0.51621 0.24084 0.48734 0.16775 0.48621 0.17897 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.283292 -0.449712 -0.450330 -0.436367 -0.394380 -0.059502 -0.031819 -0.058255 -0.610700 -0.155535 -0.169527 -0.268804 0.004508 0.317097 -0.355024 -0.110782 -0.075353 0.146825 -0.404068 0.302655 0.288533 0.241049 0.257960 0.206454 0.193706 0.358909 0.363249 0.363310 0.346523 0.242953 0.344905 0.334814 0.00000 -3.46929032e-01 2.04977736e+00 -2.48823549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8818 5.2100 -0.6324 5.3218 -105.5622 -107.8465 -108.5173 8.3229 13.9690 -0.5067 1.7464 -0.5378 -1.2086 8.3229 13.9690 -0.5067 -120.8107 64.5670 -25.2334 13.1949 70.3278 -22.0029 26.0989 42.4546 -39.7433 -6.4320 -4533.3402 -656.7585 -1335.4074 -210.6292 580.1520 32.2509 160.4733 360.9390 135.2454 -902.0618 -1094.9622 -305.1370 -19.6688 32.3743 80.3794 0 -962.2971659 5.021E-9 1.518E-5 1.2984263,-0.3998606,-0.8985656,6.1878451,10.3856446,-0.3767304 C01 [X(C10H13N5O4)] -0.346929 2.0497774 -0.2488235 @ 0.000033832 0.000005212 -0.000045272 -0.000007987 0.000013494 0.000013073 0.000016653 0.000015627 -0.000010859 0.000003925 0.000019028 0.000008838 -0.000052395 0.000018542 0.000014771 -0.000000367 -0.000029654 0.000006536 -0.000005646 -0.000002697 0.000004615 0.000001700 -0.000008085 -0.000005740 0.000000577 -0.000011817 -0.000000606 -0.000009670 -0.000046164 -0.000003205 -0.000031288 0.000010205 0.000034049 0.000002072 0.000032267 -0.000007354 -0.000012738 -0.000020911 0.000022053 0.000002607 -0.000038984 -0.000002610 -0.000005797 0.000022630 -0.000015305 0.000030303 0.000005123 -0.000002475 0.000012202 0.000014744 -0.000022969 0.000002824 0.000006126 0.000009429 -0.000003287 -0.000012215 -0.000002841 0.000004967 0.000005019 -0.000005892 0.000012100 0.000007617 -0.000012158 0.000012702 -0.000004861 0.000008562 -0.000001970 0.000010883 0.000000742 -0.000000850 0.000002273 -0.000002462 -0.000003295 0.000003691 0.000003626 0.000004849 -0.000000518 -0.000011665 -0.000003056 0.000000938 0.000008213 0.000010902 0.000005953 0.000005132 -0.000013261 0.000000513 -0.000000585 0.000002745 -0.000007450 0.000001700 -0.000001858 -0.000007161 0.000004975 -0.000001497 -0.000009367 0.000005682 254.13809999999984 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000081225 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7847.inp" -scrdir="/scratch/" chk=000081225-Freq.chk nprocshared=8 mem=31GB #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 000081225 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000242 0.000062 0.112271 0.030518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.714023e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.3670979894 216 508 216 70 70 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 32 32 32 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 0 254.13809999999984 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101018 0.000000 3.635335 2.730480 0.000000 2.983276 5.320670 4.393564 0.000000 2.767805 4.925019 5.578274 4.885389 0.000000 4.125340 6.084600 6.615653 5.987002 1.385770 0.000000 4.688598 4.461278 5.285436 7.187399 3.594570 3.664797 0.000000 6.527776 6.895721 7.444140 8.740702 4.500721 3.734657 2.466586 0.000000 6.932535 8.206172 8.632081 8.767794 4.327894 3.038271 4.247288 2.359050 0.000000 2.437862 1.460916 2.504235 4.826845 3.771631 4.837126 3.337732 5.683343 6.901426 0.000000 1.500163 2.430597 3.691922 4.418745 2.511456 3.746777 3.394926 5.446291 6.217222 1.537509 0.000000 2.417184 2.461675 1.470283 3.808698 4.109223 5.159176 4.227268 6.315305 7.314214 1.555372 2.406761 0.000000 1.487885 3.024325 2.445754 2.412641 3.877591 5.110082 5.181792 7.122803 7.712150 2.440430 2.429952 1.546940 0.000000 2.431107 3.748716 4.627923 5.039171 1.381789 2.341467 2.562513 4.156310 4.717506 2.545817 1.506688 3.204583 3.385105 0.000000 2.475182 4.519776 3.273983 1.466497 4.239143 5.287534 6.003264 7.596072 7.857016 3.775108 3.627799 2.559608 1.523093 4.147864 0.000000 3.793234 4.473696 5.258723 6.260265 2.220895 2.348798 1.390785 2.767826 3.735233 3.213497 2.695672 3.946836 4.526251 1.418430 5.208606 0.000000 4.555044 5.821074 6.415527 6.702672 2.146257 1.377781 2.496779 2.413753 2.450632 4.530232 3.766741 5.036877 5.389853 2.268651 5.764701 1.443458 0.000000 5.956444 6.925569 7.443378 8.029125 3.570514 2.552105 2.878159 1.360550 1.369484 5.639175 5.079646 6.157558 6.692265 3.623035 7.017520 2.464996 1.440139 0.000000 5.933653 5.778004 6.441698 8.308616 4.428061 4.079829 1.350529 1.385795 3.614793 4.662859 4.698099 5.434146 6.418056 3.672992 7.095190 2.286375 2.716019 2.357547 0.000000 3.373231 2.125819 3.034016 5.771623 4.010886 4.826037 2.501591 4.921145 6.433727 1.106392 2.204888 2.240128 3.417148 2.660966 4.596706 2.798837 4.210564 5.104532 3.771754 0.000000 2.107178 2.464278 4.411324 5.055575 3.041631 4.250605 3.855772 5.907004 6.689254 2.171279 1.105077 3.311913 3.201655 2.176295 4.490374 3.249195 4.290026 5.567644 5.137164 2.765257 0.000000 2.929925 3.401729 2.138860 4.086194 3.900551 4.720932 3.875457 5.687082 6.624814 2.198878 2.847392 1.108864 2.208895 3.110718 2.659753 3.588046 4.520747 5.523725 4.924345 2.467413 3.896581 0.000000 2.118392 2.939532 2.494152 2.552991 4.801277 6.097355 6.004150 8.083156 8.750526 2.903808 3.053615 2.182517 1.106424 4.264329 2.159953 5.440449 6.384372 7.701006 7.290729 3.964461 3.544118 3.081169 0.000000 3.412954 4.847961 2.960408 2.134710 5.149386 6.109650 6.438759 8.048976 8.457261 4.166900 4.382075 2.702189 2.144518 4.919786 1.112554 5.822395 6.442363 7.592110 7.484854 4.894978 5.286907 2.702453 2.555253 0.000000 2.639532 4.981462 3.874371 2.140715 3.582074 4.445925 5.554632 6.858715 6.922132 3.960039 3.613457 2.878972 2.164171 3.708884 1.111786 4.645791 4.982048 6.183414 6.522937 4.609727 4.572022 2.591694 3.073626 1.814329 0.000000 3.563701 0.996908 2.103369 5.271689 5.620107 6.780973 5.100702 7.528309 8.882517 1.993386 3.182352 2.394591 3.053398 4.478146 4.450668 5.179538 6.520531 7.600063 6.381127 2.617690 3.377880 3.392749 2.777120 4.563425 5.057773 0.000000 4.406281 3.248628 0.990187 5.208999 6.009213 6.905877 5.179224 7.259738 8.615997 2.909016 4.249270 2.032303 3.293225 4.987456 3.974470 5.367331 6.535654 7.409631 6.213676 3.088837 5.008221 2.297037 3.471491 3.531013 4.414602 2.627832 0.000000 2.489569 5.150741 5.726381 4.249463 1.021698 2.094396 4.556165 5.505567 5.132313 4.137431 2.764156 4.293438 3.681398 2.130417 3.885888 3.208371 3.121266 4.514373 5.442431 4.605228 3.211388 4.210351 4.521061 4.906109 3.290353 5.797394 6.288173 0.000000 3.867930 6.253768 5.081051 0.989984 5.435784 6.398956 7.843859 9.222260 9.084482 5.680206 5.277102 4.553648 3.283596 5.733357 2.024774 6.882761 7.183434 8.453216 8.888412 6.566200 5.965223 4.661981 3.479367 2.408283 2.428774 6.165547 5.816702 4.771767 0.000000 6.755972 6.159847 6.808385 9.133417 5.475859 5.174361 2.084813 2.094419 4.451888 5.181533 5.459884 5.985183 7.123559 4.610381 7.863707 3.284642 3.809739 3.316164 1.094633 4.166566 5.850034 5.504037 7.932688 8.154647 7.360522 6.693900 6.452736 6.481551 9.730555 0.000000 6.833477 8.464254 8.862390 8.484034 4.124377 2.744504 4.854826 3.282413 1.017752 7.157316 6.301859 7.485057 7.683493 4.802316 7.708783 4.080577 2.656001 2.077375 4.431916 6.835328 6.765511 6.819407 8.723091 8.379740 6.731855 9.150505 8.939562 4.777099 8.740575 5.349432 0.000000 7.888184 8.986398 9.385329 9.724127 5.326020 4.054102 4.806356 2.547995 1.018403 7.691320 7.108937 8.122125 8.619667 5.625587 8.766674 4.527587 3.364017 2.063084 3.925388 7.127173 7.569358 7.393121 9.660711 9.310713 7.826974 9.648643 9.290236 6.147333 10.025003 4.568995 1.771733 0.000000 C10H13N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:15,19,13,16,14,17,12,10,11,18,9,7,8,5,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,10.3,12.2,13.2,15.2/rA:32OOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;;;s2;s1s10;s3s10;s1s12;s5s11;s4s13;s7s14;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s2;s3;s5;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6727916 0.2252072 0.1904489 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= 9870 NPrTT= 51159 LenC2= 8757 LenP2D= 28702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.26D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -962.051769763529 -962.134311902495 -0.082542138966 -962.258952751267 -0.124640848772 -962.250437733401 0.008515017866 -962.284944956821 -0.034507223420 -962.296549858966 -0.011604902145 -962.297055334308 -0.000505475341 -962.297105573678 -0.000050239370 -962.297113779625 -0.000008205947 -962.297055548112 0.000058231513 -962.297055406790 0.000000141321 -962.297055889842 -0.000000483051 -962.297055975963 -0.000000086121 -962.297055998381 -0.000000022418 -962.297055999335 -0.000000000954 -962.297055999633 -0.000000000298 -962.297055999686 -0.000000000053 -962.297055999663 0.000000000023 -962.297056000 18 9.580929674008e+02 -5.208286420752e+03 1.809529299362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 4.09D+02 1.36D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.83D+02 2.83D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 8.60D-01 7.80D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 7.19D-04 2.12D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.72D-07 2.65D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.39D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.99D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.634 4.909 162.221 -17.793 5.811 102.654 364.341 29.992 346.220 -59.926 19.608 180.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.700S 2017-06-11T13:57:29.000+02:00 -18.80134 -18.77411 -18.76709 -18.75864 -14.09323 -14.04354 -14.03225 -13.99978 -13.99693 -10.00169 -9.98126 -9.97375 -9.96228 -9.96213 -9.96176 -9.95857 -9.95809 -9.94868 -9.94483 -0.98390 -0.97479 -0.94838 -0.93344 -0.92271 -0.90800 -0.86130 -0.79615 -0.77766 -0.73514 -0.72235 -0.69747 -0.63874 -0.62721 -0.59635 -0.56665 -0.55016 -0.54033 -0.51603 -0.50136 -0.49384 -0.48618 -0.47247 -0.46308 -0.45651 -0.43428 -0.43105 -0.42720 -0.41341 -0.40276 -0.39210 -0.38635 -0.36909 -0.36674 -0.36131 -0.34847 -0.32205 -0.32108 -0.29292 -0.29098 -0.28782 -0.27593 -0.25979 -0.25774 -0.24133 -0.23965 -0.22840 -0.22292 -0.21797 -0.20058 -0.19750 -0.08348 -0.03538 -0.01545 -0.00246 0.02471 0.03994 0.05332 0.06792 0.07188 0.07956 0.08451 0.09474 0.10121 0.10325 0.11453 0.11945 0.12935 0.13474 0.14133 0.15060 0.15471 0.16123 0.16716 0.17183 0.17719 0.18965 0.19810 0.21607 0.21794 0.22395 0.23475 0.23932 0.25300 0.26148 0.26579 0.27498 0.28707 0.29279 0.29790 0.30737 0.30984 0.32187 0.32877 0.33180 0.34099 0.35064 0.35946 0.36054 0.37287 0.37966 0.39255 0.39678 0.40623 0.41583 0.41912 0.42310 0.42879 0.43390 0.44617 0.46115 0.47104 0.49124 0.49610 0.50668 0.51286 0.52284 0.52647 0.55155 0.56910 0.57257 0.59334 0.60434 0.61259 0.61590 0.63570 0.64521 0.64846 0.67142 0.68933 0.70005 0.70541 0.72891 0.74000 0.75516 0.77126 0.77868 0.80256 0.81420 0.83298 0.83789 0.86032 0.86414 0.87535 0.89804 0.91583 0.92374 0.94525 0.94765 0.96140 0.98863 0.99786 1.00382 1.02298 1.03844 1.06176 1.07207 1.08612 1.09389 1.11060 1.12653 1.15058 1.17402 1.19429 1.21632 1.26050 1.27848 1.31703 1.35725 1.38707 1.43546 1.47265 1.48768 1.51441 1.65320 1.69854 1.75195 1.81034 22.32663 22.44899 22.47650 22.52172 22.53906 22.59377 22.60528 22.62806 22.66766 22.74308 31.42615 31.44369 31.51643 31.54610 31.54933 41.47346 41.48183 41.53633 41.56083 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.283469 -0.449804 -0.450366 -0.436366 -0.394465 -0.059512 -0.031795 -0.058215 -0.610701 -0.155239 -0.169473 -0.268949 0.004924 0.317113 -0.355016 -0.110686 -0.075284 0.146730 -0.404112 0.302573 0.288465 0.241016 0.257853 0.206447 0.193673 0.358892 0.363235 0.363318 0.346522 0.242977 0.344900 0.334817 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 O O O O N N N N N C C C C C C C C C C -0.283469 -0.090913 -0.087131 -0.089844 -0.031147 -0.059512 -0.031795 -0.058215 0.069016 0.147334 0.118991 -0.027933 0.262778 0.317113 0.045103 -0.110686 -0.075284 0.146730 -0.161136 0.00000 2.07809983e-01 1.01574707e+00 -1.81929349e+00 2.04633764e+02 4.90908740e+00 1.62220976e+02 -1.77925303e+01 5.81080928e+00 1.02654231e+02 -18.4263 -7.5848 -3.8401 0.0002 0.0004 0.0005 12.1001 24.4238 47.0150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7256 23.7541 46.9886 93.6116 98.7398 105.8838 162.8417 177.4395 206.1107 224.4675 236.1864 255.9387 266.8077 277.2216 279.7543 316.4230 330.8597 345.6446 390.8247 470.5624 506.8134 509.1517 511.3203 543.5324 547.3129 565.7952 573.9915 601.3852 630.2386 657.4119 680.1440 695.7504 736.4375 760.1390 792.3259 800.9271 818.6718 866.9559 873.3252 896.6708 937.6757 965.4584 977.5468 1000.9917 1018.0097 1018.7519 1030.6245 1044.8016 1053.8103 1100.5637 1108.8620 1164.0910 1187.1784 1188.8925 1211.1280 1220.4707 1231.4257 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