Gaussian 09 GINC-KIMIK2069 CBGUSER 000235481 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.59109999999987 0 1 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9797.inp" -scrdir="/scratch/" chk=000235481.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000235481 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 12 14 11 27 13 28 15 30 12 16 17 17 18 16 20 19 20 19 31 32 12 13 21 22 14 23 15 24 25 26 18 29 19 1.7176 1.4328 1.4573 1.4312 0.9832 1.4052 1.0157 1.4282 0.9869 1.4782 1.4014 1.4447 1.3325 1.4062 1.374 1.365 1.3854 1.3671 1.3652 1.0099 1.0096 1.5476 1.5574 1.1124 1.1213 1.5532 1.1164 1.5381 1.1129 1.11 1.106 1.4394 1.0826 1.4276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 19 19 19 31 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 30 16 17 17 18 20 20 31 32 32 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 7 29 29 16 19 19 10 18 18 8 9 9 111.6918 109.9962 111.2921 110.9769 129.0918 124.8645 105.5456 105.8688 113.127 118.1149 120.3236 120.8469 118.8171 103.6337 110.219 109.9287 105.6702 115.2311 111.7774 107.9909 107.4688 104.6895 113.7212 109.3577 113.0764 111.6207 114.7526 103.3193 105.465 110.5045 111.2947 106.2777 106.8354 102.3316 117.5765 111.1933 111.2491 114.1014 103.1291 108.5297 111.1452 110.8243 108.7427 129.9071 106.0077 124.0722 112.4524 121.0137 126.5324 110.0987 132.384 117.5172 118.2346 118.7786 122.9865 115.7341 115.8791 128.3867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 31 31 32 32 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 7 29 7 29 6 29 16 19 6 18 1 9 10 18 1 8 9 18 9 18 2 6 22 2 6 22 2 6 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 7 19 7 19 9 10 9 10 105.8538 -17.2129 -137.6966 19.5946 -106.7197 136.296 -165.5188 81.8055 -41.842 -63.028 56.8787 178.2187 48.3165 168.9891 -75.7868 -87.9993 31.1732 158.6297 82.7029 -158.1246 -30.6681 -7.6736 173.6149 -179.7647 1.5239 -174.1948 6.218 -1.6735 178.7393 1.044 -179.3964 -0.0262 179.8678 -179.1272 -0.6225 -179.4861 0.6194 179.6577 -0.1681 179.8659 -0.2397 179.3511 -0.831 0.6486 -179.5335 -108.4109 132.1194 6.6159 7.5272 -111.9425 122.5539 131.4554 11.9857 -113.5178 -119.5715 115.1911 -5.1908 129.0695 3.8322 -116.5497 2.9959 -122.2414 117.3767 -136.9271 -17.3965 112.4726 -13.6602 105.8704 -124.2605 106.2017 -134.2677 -4.3986 145.6633 29.5705 -91.474 26.4272 -89.6656 149.2899 -103.416 140.4912 19.4467 -0.9924 179.0959 -179.7991 0.2892 -179.7508 0.4323 0.137 -179.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 56400 LenC2= 9905 LenP2D= 32343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.29D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00426 0.00648 0.00727 0.00953 0.01101 0.01608 0.01649 0.01687 0.01841 0.01969 0.02118 0.02149 0.02152 0.02173 0.02248 0.03162 0.03409 0.03871 0.04230 0.04386 0.04881 0.04956 0.05450 0.05841 0.05877 0.06143 0.06407 0.06835 0.06934 0.07752 0.08425 0.09037 0.11219 0.11647 0.13592 0.14680 0.15359 0.15756 0.16008 0.16116 0.16426 0.17117 0.19420 0.19764 0.23233 0.23458 0.24119 0.24260 0.24672 0.24951 0.24995 0.25023 0.25138 0.26171 0.27088 0.27825 0.29526 0.31394 0.31721 0.32101 0.32314 0.32426 0.32670 0.33142 0.33408 0.34037 0.35636 0.35720 0.37838 0.38486 0.39617 0.39767 0.40312 0.41805 0.41921 0.45026 0.45453 0.46012 0.46081 0.46258 0.48718 0.49240 0.50130 0.50840 0.51386 0.51962 0.55297 0.56181 1.08573 RFO step: Lambda=-1.24642578D-07. 1 2 0.00064383 0.00000021 0.00000022 0.00000017 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 3.42035 2.76412 2.83374 2.77737 1.87103 2.75062 1.95297 2.76459 1.89342 2.78066 2.63629 2.66583 2.53578 2.65700 2.58573 2.56806 2.60308 2.54054 2.57315 1.92500 1.92482 2.94397 2.94202 2.09218 2.09079 2.93483 2.08398 2.92066 2.09204 2.09624 2.08083 2.68323 2.05611 2.69443 1.90403 1.90911 1.93315 1.83679 2.23551 2.19181 1.85006 1.81331 1.95640 2.06426 2.09003 2.08308 2.11002 1.81102 1.96105 1.94401 1.83649 1.97184 1.93413 1.89352 1.87548 1.93212 2.01220 1.86269 1.88817 1.96999 1.98493 1.84361 1.79702 1.93733 1.93365 1.83497 1.89010 1.88498 1.98046 1.90939 1.95748 1.93472 1.95456 1.85037 1.88631 1.93760 1.90058 2.25857 1.84184 2.18275 1.97942 2.11909 2.18468 1.94002 2.30139 2.04173 2.07382 2.06931 2.14006 2.00481 2.02650 2.25188 2.35019 0.16388 -1.89458 -0.45935 -2.58170 1.57789 3.08960 1.11482 -1.06707 -0.80892 1.23015 -2.92882 -1.12166 0.98652 3.05715 -1.09763 1.00587 3.10301 1.91190 -2.26779 -0.17064 -0.10637 3.04263 -3.13632 0.01268 -3.04925 0.09242 -0.01569 3.12598 0.01123 -3.13044 -0.00261 3.12894 -3.14021 -0.00733 -3.13941 -0.00042 3.13851 -0.00440 -3.13796 0.00626 3.13420 -0.00602 0.00416 -3.13606 -1.86851 2.30137 0.21823 0.19450 -1.91882 2.28124 2.30683 0.19351 -1.88962 -2.63379 1.50191 -0.56783 1.69035 -0.45713 -2.52687 -0.44649 -2.59398 1.61947 -1.57900 0.48333 2.68370 0.55848 2.62081 -1.46200 2.63078 -1.59007 0.61030 2.73384 0.58572 -1.49755 0.70367 -1.44445 2.75546 -1.47096 2.66410 0.58083 -0.00663 -3.13982 -3.14123 0.00876 -3.13338 0.00684 -0.00230 3.13792 0.00006 0.00006 -0.00003 0.00006 0.00000 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00009 0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00006 -0.00013 0.00005 0.00001 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00001 0.00005 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0.00012 0.00010 0.00014 0.00012 0.00015 0.00019 0.00018 0.00012 0.00016 0.00015 -0.00024 -0.00057 -0.00034 -0.00033 -0.00065 -0.00042 -0.00040 -0.00073 -0.00050 0.00053 0.00074 0.00077 0.00060 0.00081 0.00084 0.00051 0.00072 0.00075 0.00001 0.00006 -0.00012 -0.00007 0.00007 0.00003 0.00002 -0.00002 0.00014 0.00013 -0.00005 0.00011 0.00000 -0.00005 -0.00012 -0.00004 -0.00007 -0.00015 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00013 0.00005 -0.00002 -0.00004 0.00010 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00014 0.00008 0.00007 -0.00002 -0.00009 0.00013 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00002 0.00007 -0.00009 -0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00007 0.00000 -0.00003 0.00014 0.00002 0.00004 -0.00005 0.00015 -0.00014 -0.00012 0.00011 -0.00010 -0.00003 0.00016 -0.00009 -0.00003 0.00009 0.00006 0.00012 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00001 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0.00016 -0.00033 -0.00015 -0.00034 -0.00041 -0.00024 -0.00043 -0.00029 -0.00011 -0.00030 -0.00012 0.00005 0.00004 -0.00012 0.00006 0.00004 -0.00019 -0.00002 -0.00003 0.00053 0.00005 0.00031 0.00037 -0.00010 0.00015 0.00013 -0.00035 -0.00009 0.00045 0.00051 0.00063 0.00072 0.00079 0.00091 0.00067 0.00073 0.00085 -0.00002 0.00002 -0.00013 -0.00009 0.00016 0.00000 0.00011 -0.00005 3.42059 2.76431 2.83357 2.77753 1.87105 2.75050 1.95284 2.76455 1.89335 2.78052 2.63631 2.66579 2.53578 2.65703 2.58579 2.56806 2.60306 2.54049 2.57316 1.92500 1.92482 2.94407 2.94212 2.09215 2.09076 2.93498 2.08398 2.92062 2.09205 2.09629 2.08079 2.68327 2.05611 2.69445 1.90395 1.90915 1.93297 1.83675 2.23549 2.19184 1.85008 1.81330 1.95632 2.06427 2.09004 2.08301 2.11008 1.81104 1.96095 1.94397 1.83654 1.97184 1.93421 1.89348 1.87542 1.93218 2.01208 1.86296 1.88807 1.96997 1.98488 1.84386 1.79687 1.93712 1.93382 1.83499 1.88975 1.88520 1.98035 1.90932 1.95778 1.93492 1.95456 1.85041 1.88602 1.93762 1.90062 2.25855 1.84181 2.18280 1.97944 2.11908 2.18467 1.94002 2.30142 2.04170 2.07378 2.06930 2.14010 2.00478 2.02647 2.25194 2.35065 0.16456 -1.89378 -0.46002 -2.58207 1.57723 3.09061 1.11581 -1.06608 -0.80811 1.23071 -2.92792 -1.12215 0.98580 3.05650 -1.09815 1.00515 3.10228 1.91182 -2.26806 -0.17093 -0.10593 3.04295 -3.13626 0.01262 -3.04947 0.09215 -0.01555 3.12607 0.01109 -3.13053 -0.00252 3.12898 -3.14037 -0.00735 -3.13943 -0.00029 3.13864 -0.00442 -3.13792 0.00615 3.13416 -0.00590 0.00415 -3.13590 -1.86883 2.30122 0.21790 0.19408 -1.91905 2.28081 2.30654 0.19341 -1.88991 -2.63391 1.50196 -0.56779 1.69024 -0.45708 -2.52682 -0.44668 -2.59400 1.61944 -1.57847 0.48338 2.68401 0.55885 2.62071 -1.46185 2.63091 -1.59042 0.61021 2.73429 0.58624 -1.49691 0.70439 -1.44366 2.75637 -1.47030 2.66483 0.58168 -0.00664 -3.13980 -3.14136 0.00867 -3.13322 0.00684 -0.00219 3.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000021 0.002646 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584956e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 12 14 11 27 13 28 15 30 12 16 17 17 18 16 20 19 20 19 31 32 12 13 21 22 14 23 15 24 25 26 18 29 19 1.81 1.4627 1.4996 1.4697 0.9901 1.4556 1.0335 1.463 1.002 1.4715 1.3951 1.4107 1.3419 1.406 1.3683 1.359 1.3775 1.3444 1.3617 1.0187 1.0186 1.5579 1.5568 1.1071 1.1064 1.553 1.1028 1.5455 1.1071 1.1093 1.1011 1.4199 1.088 1.4258 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 11 13 15 12 12 16 17 16 19 19 19 31 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 25 6 6 8 6 6 7 7 7 16 9 9 10 1 1 8 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 30 16 17 17 18 20 20 31 32 32 12 13 21 13 21 21 6 11 22 11 22 22 11 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 8 18 18 7 29 29 16 19 19 10 18 18 8 9 9 109.0931 109.384 110.7611 105.2405 128.0853 125.5813 106.0008 103.895 112.0936 118.2732 119.7498 119.3515 120.8953 103.764 112.3598 111.3833 105.2232 112.9783 110.8176 108.4906 107.4571 110.7021 115.2905 106.7245 108.1844 112.8722 113.7284 105.6311 102.9616 111.0007 110.7901 105.1362 108.2948 108.0016 113.4719 109.4002 112.1552 110.851 111.988 106.0187 108.0777 111.0162 108.8952 129.4066 105.5295 125.0625 113.4124 121.4146 125.173 111.1552 131.86 116.9826 118.8209 118.5626 122.6164 114.867 116.1096 129.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 12 12 12 27 27 27 28 28 28 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 31 31 32 32 3 3 3 13 13 13 21 21 21 3 3 3 12 12 12 21 21 21 4 4 4 11 11 11 23 23 23 2 2 2 13 13 13 24 24 24 6 6 8 8 7 7 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 11 22 13 15 24 12 13 21 11 14 23 14 25 26 2 11 22 2 11 22 8 18 8 18 7 29 7 29 6 29 16 19 6 18 1 9 10 18 1 8 9 18 9 18 2 6 22 2 6 22 2 6 22 4 14 23 4 14 23 4 14 23 2 15 24 2 15 24 2 15 24 5 25 26 5 25 26 5 25 26 7 19 7 19 9 10 9 134.6561 9.3898 -108.5516 -26.3186 -147.9203 90.4066 177.0212 63.8747 -61.1385 -46.3475 70.4824 -167.8092 -64.2666 56.5235 175.1615 -62.8895 57.6321 177.7897 109.5437 -129.9348 -9.7772 -6.0945 174.3299 -179.6977 0.7267 -174.7089 5.2956 -0.8988 179.1057 0.6437 -179.361 -0.1497 179.2748 -179.9206 -0.4202 -179.8751 -0.0238 179.8233 -0.2521 -179.7918 0.3584 179.5765 -0.3448 0.2384 -179.683 -107.0576 131.8585 12.5039 11.1438 -109.9401 130.7053 132.1715 11.0876 -108.267 -150.9052 86.0529 -32.5342 96.8501 -26.1917 -144.7788 -25.5822 -148.6241 92.7888 -90.4702 27.6927 153.7648 31.9985 150.1614 -83.7664 150.7327 -91.1044 34.9677 156.6376 33.5594 -85.8033 40.3174 -82.7608 157.8765 -84.2801 152.6417 33.279 -0.3797 -179.8987 -179.979 0.502 -179.5295 0.392 -0.1318 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.155659 0.000000 6.416076 3.219079 0.000000 4.212778 3.563050 3.441717 0.000000 4.159200 3.621734 5.242713 2.418643 0.000000 5.125892 2.354995 3.526905 4.180935 4.416771 0.000000 5.816792 4.287335 5.728888 6.224840 5.913311 2.309335 0.000000 2.617061 3.799408 4.379722 3.207505 3.376646 2.514366 3.646099 0.000000 2.620795 5.835607 6.714744 5.489274 5.010599 4.138346 3.785823 2.459577 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 0.74383 1.22401 0.97472 1.00929 1.09931 0.89734 1.80275 1.79233 1.79340 0.22659 0.22769 0.22772 0.93171 0.79566 0.80801 0.90484 0.72291 0.75510 1.13235 0.85935 0.94595 0.88923 1.25300 1.05511 1.12853 0.39758 0.22251 0.34417 1.13229 0.85948 0.94134 0.91181 1.19180 1.16299 1.10759 0.40690 0.42310 0.31851 1.13223 0.85957 0.93513 0.90443 1.11744 1.15569 1.20470 0.32837 0.37960 0.43407 1.13227 0.85957 0.94039 0.89592 1.09944 1.17652 1.19306 0.32314 0.40669 0.40480 1.15926 0.83088 0.82980 0.72991 0.97998 1.03248 1.05382 0.08707 0.22232 0.26436 1.15979 0.83030 0.88577 0.76860 1.07587 0.91295 0.92426 0.15623 0.15114 0.20697 1.15966 0.83036 0.87289 0.75131 1.11244 0.91418 0.92571 0.24475 0.08242 0.14168 1.15970 0.83041 0.88082 0.73086 1.00314 0.98725 0.95008 0.03290 0.21898 0.20304 1.15904 0.83134 0.82193 0.73544 0.96462 1.09083 1.10878 0.18437 0.33668 0.37119 1.17441 0.81399 0.74695 0.59003 0.83440 0.80578 0.92631 0.02604 0.03307 0.21644 1.17449 0.81398 0.75538 0.59184 0.76637 0.92668 0.83392 0.04073 0.13851 0.08417 1.17442 0.81403 0.74627 0.55452 0.94480 0.80473 0.81658 0.25574 0.07757 0.03204 1.17443 0.81396 0.74957 0.54995 0.88280 0.76989 0.90626 0.08827 0.01306 0.13045 1.17439 0.81420 0.74794 0.60599 0.94468 0.81009 0.84921 0.18658 0.11389 0.11868 1.17429 0.81405 0.76605 0.27288 0.89764 0.84055 0.84640 0.05946 0.04337 0.08667 1.17446 0.81415 0.78309 0.43492 0.82219 0.87900 0.85021 0.09686 0.16585 0.16140 1.17420 0.81402 0.74964 0.39733 0.90569 0.86707 0.86717 0.07183 0.11156 0.16121 1.17442 0.81406 0.77889 0.24856 0.87215 0.84531 0.82573 0.00618 0.12804 0.12235 1.17434 0.81429 0.77455 0.49373 0.88465 0.84052 0.83659 0.27527 0.11765 0.12925 0.50688 0.19910 0.50353 0.22562 0.51107 0.21446 0.51593 0.24130 0.51306 0.24683 0.51853 0.26847 0.48840 0.15612 0.45041 0.13834 0.51206 0.21554 0.48226 0.15927 0.49011 0.16198 0.48950 0.17060 -0.5235 2.1729 1.2918 2.5815 -100.9330 -128.4222 -126.2029 -2.2367 -1.0870 -8.2212 17.5864 -9.9028 -7.6835 -2.2367 -1.0870 -8.2212 -138.3067 47.9861 130.3301 -1.5352 -8.1017 44.1553 5.0472 26.5385 56.5796 -15.6052 -2901.6648 -1815.1536 -1459.2245 -67.4847 -188.4382 -101.3263 -312.0750 -246.4130 -400.3039 -969.0210 -880.0624 -503.7170 -226.7705 -76.7969 4.2556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.660574 0.000000 7.035570 3.264776 0.000000 3.790126 3.210161 3.744779 0.000000 5.323893 3.729116 5.174023 2.749953 0.000000 5.175951 2.381159 3.574175 3.802223 5.526693 0.000000 5.891015 4.439723 5.648508 5.803873 7.566071 2.301093 0.000000 2.681683 3.364320 4.812095 2.676230 4.680202 2.498413 3.643283 0.000000 2.687967 5.501604 7.042123 4.968810 6.792835 4.101951 3.772366 2.440252 0.000000 5.039330 6.566738 8.048344 6.881758 8.704654 4.686047 3.099653 4.217572 2.357962 0.000000 5.590030 2.435921 1.469722 2.510780 4.355373 2.559459 4.770344 3.360374 5.652386 6.855835 0.000000 5.747432 1.462707 2.382563 3.308851 4.703006 1.471461 3.704536 3.175130 5.266149 6.124325 1.557883 0.000000 5.115094 2.424212 2.514911 1.455567 2.852526 3.482165 5.736970 3.397665 5.833824 7.431495 1.556850 2.474772 0.000000 5.679351 1.499552 3.150823 2.519906 2.477615 3.548395 5.752784 3.837514 6.188934 7.624596 2.433180 2.413113 1.553044 0.000000 5.325138 2.468280 4.662253 2.833109 1.462961 4.487248 6.470853 4.089551 6.220325 7.868039 3.792428 3.683528 2.590895 1.545546 0.000000 3.925538 3.091714 4.534429 3.561337 5.474665 1.395067 2.331104 1.368308 2.729242 3.698850 3.243285 2.577570 3.794033 4.031547 4.594255 0.000000 6.156562 3.449924 4.472416 5.206593 6.859684 1.410697 1.341875 3.586075 4.511701 4.344797 3.758170 2.563373 4.842757 4.787853 5.719860 2.240814 0.000000 4.506777 4.247394 5.666244 4.944232 6.809558 2.241213 1.406026 2.473992 2.410104 2.445418 4.507159 3.682962 5.202219 5.361008 5.866048 1.419906 2.164187 0.000000 3.982450 5.362651 6.866967 5.522416 7.382874 3.576623 2.585635 2.856878 1.377490 1.361652 5.602657 4.951996 6.092912 6.330377 6.585181 2.426167 3.573772 1.425833 0.000000 1.809973 4.629073 6.122858 3.665533 5.528433 3.620426 4.083174 1.358957 1.344397 3.575306 4.675844 4.498211 4.638948 5.082151 5.077346 2.262256 4.431431 2.696889 2.336511 0.000000 5.163269 3.285585 2.138314 2.587757 4.960808 2.646710 4.579103 3.069975 5.165578 6.386378 1.107134 2.235933 2.207865 3.364487 4.543809 3.022611 3.775798 4.190634 5.159491 4.246501 0.000000 6.827191 2.123165 2.299598 4.314215 5.522691 2.079978 3.933078 4.212110 6.146490 6.700738 2.174152 1.106400 3.281211 3.083562 4.456491 3.417337 2.618897 4.277453 5.648769 5.499623 2.875668 0.000000 5.836737 3.349489 2.618001 2.049353 2.955135 4.495090 6.758993 4.396161 6.806108 8.463847 2.206928 3.379822 1.102795 2.200891 3.111748 4.851019 5.816087 6.251932 7.123605 5.572629 2.781385 3.996362 0.000000 6.767999 2.121397 3.047945 3.412426 2.968172 4.245179 6.455365 4.890101 7.247267 8.571368 2.863725 2.902211 2.186258 1.107062 2.214679 4.953380 5.354979 6.239433 7.304402 6.164509 3.921102 3.216580 2.394816 0.000000 4.542404 2.491733 5.119792 2.867143 2.141489 4.120279 5.861175 3.401761 5.310066 6.966229 4.015703 3.680421 3.009071 2.164076 1.109281 3.966816 5.303221 5.135482 5.716899 4.237788 4.600930 4.571903 3.769348 3.067135 0.000000 6.273593 2.946716 5.288554 3.922773 2.059562 5.181190 7.079437 5.042483 7.065795 8.580612 4.612649 4.318338 3.513877 2.195874 1.101127 5.412195 6.286158 6.598137 7.353536 6.000869 5.471190 4.915185 3.914811 2.430131 1.798359 0.000000 7.276479 4.060187 0.990108 3.856292 5.318162 4.392431 6.453351 5.296548 7.541010 8.687271 2.026411 3.269429 2.734229 3.652036 5.070980 5.199953 5.342094 6.369782 7.483293 6.553022 2.419589 3.286758 2.464865 3.501208 5.613638 5.739096 0.000000 3.083339 3.039356 4.062185 1.033469 3.337311 3.161346 4.958077 1.649257 3.956155 5.861553 2.639726 3.058299 2.062326 2.832715 3.090388 2.650801 4.523885 3.991790 4.501796 2.671292 2.549466 4.146466 2.925466 3.862969 2.758357 4.171111 4.349861 0.000000 7.201341 3.768816 4.461056 5.894951 7.390787 2.184946 2.160223 4.582967 5.595319 5.259152 4.089747 2.848323 5.292356 5.124606 6.194040 3.275893 1.088049 3.224991 4.610451 5.501712 4.252800 2.452417 6.176773 5.486781 5.915632 6.643440 5.377135 5.335168 0.000000 4.556086 3.811536 4.955213 1.959375 1.001957 5.230739 7.242897 4.083849 6.188233 8.209848 3.990018 4.537102 2.480915 2.643948 1.978590 5.026776 6.615433 6.378728 6.869459 4.874318 4.399611 5.458412 2.623109 3.332980 2.341443 2.866257 5.026309 2.617590 7.237774 0.000000 5.969388 6.780494 8.187323 7.458652 9.270873 4.786335 2.810357 4.828824 3.283325 1.018668 7.113377 6.253981 7.843721 7.965230 8.326783 4.052587 4.145279 2.654621 2.065998 4.397662 6.688679 6.675043 8.885607 8.838411 7.468709 8.981896 8.883087 6.458782 4.915309 8.829775 0.000000 5.061228 7.368731 8.889158 7.414603 9.202482 5.588595 4.115156 4.775324 2.545051 1.018569 7.642204 6.995981 8.108290 8.341490 8.459222 4.487976 5.342387 3.358136 2.061853 3.881406 7.125831 7.635355 9.121335 9.332421 7.507368 9.186433 9.481637 6.390819 6.273211 8.669978 1.772204 0.000000 0.4271256 0.2546794 0.1832108 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= 227 227 227 227 227 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 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= 11026 NPrTT= 56400 LenC2= 9801 LenP2D= 31762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.40D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.36690070440 -1421.32244052669 0.044460177714 -1421.62126269265 -0.298822165958 -1421.59736247140 0.023900221243 -1421.66195715118 -0.064594679779 -1421.66795820708 -0.006001055903 -1421.66819457383 -0.000236366744 -1421.66827420230 -0.000079628467 -1421.66828001123 -0.000005808934 -1421.66827007336 0.000009937869 -1421.66827006180 0.000000011561 -1421.66827031505 -0.000000253246 -1421.66827048537 -0.000000170327 -1421.66827050414 -0.000000018769 -1421.66827050548 -0.000000001342 -1421.66827050566 -0.000000000181 -1421.66827050574 -0.000000000071 -1421.66827051 17 1.416764576363e+03 -6.990348459995e+03 2.328502300694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05967297e-01 8.54868139e-01 5.08230069e-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 17 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 0.010600537 -0.028282637 -0.026478222 0.006207590 0.009388064 0.020844913 0.013702582 0.024188024 -0.005547286 -0.007172528 -0.021178809 -0.034023149 -0.007176468 -0.032208688 -0.006752174 -0.017407299 0.010250400 0.002372217 -0.009895151 0.000182678 0.002799476 0.001986635 0.000976375 0.003731710 0.004583063 0.004491553 0.003235209 0.004258086 0.001683539 0.001360051 -0.002160977 0.007257957 0.004510822 -0.010363109 0.006097471 0.001045470 0.002085342 0.002608177 0.001250399 0.010867116 0.002755651 0.016259742 -0.009478448 -0.004013711 0.007292150 -0.013850691 -0.002968890 -0.004718708 0.013825930 -0.014015578 -0.017461890 0.014296103 0.003210013 0.001112624 0.004734208 -0.004876756 -0.005241854 -0.015953068 0.032764581 0.031196332 0.000045948 -0.004533046 0.008483340 -0.005871383 -0.007985046 -0.011319613 -0.009304628 0.005858848 0.005004693 -0.001799234 -0.006154232 -0.006113540 0.007068489 0.003050057 0.004001143 -0.000458707 0.005122587 0.005256776 0.003630772 -0.000296843 -0.003660987 0.013663546 0.005166766 0.001202652 0.000633934 0.002702571 0.002441986 0.000658876 -0.001037601 -0.002021244 -0.000088473 0.006252911 0.005472895 -0.001868594 -0.006456387 -0.005535932 0.034023149 0.011064606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.71260754588 -1421.71261970194 -0.000012156065 -1421.71261916992 0.000000532018 -1421.71261993179 -0.000000761863 -1421.71261993843 -0.000000006646 -1421.71261995418 -0.000000015751 -1421.71261995443 -0.000000000245 -1421.71261995442 0.000000000010 -1421.71261995442 -0.000000000004 -1421.71261995 9 1.416321115825e+03 -6.922847157886e+03 2.294559334026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718187 -18.792430 -18.786856 -18.749717 -18.735471 -14.096931 -14.055953 -14.050725 -14.034642 -14.033436 -10.045061 -10.032202 -10.022439 -10.013454 -9.998160 -9.985293 -9.968073 -9.966947 -9.957601 -9.935513 -9.197184 -7.023348 -7.009451 -7.008187 -0.997619 -0.972688 -0.954368 -0.947463 -0.923534 -0.903111 -0.899734 -0.853868 -0.836746 -0.793418 -0.726519 -0.715661 -0.706623 -0.650555 -0.624694 -0.616526 -0.589074 -0.575633 -0.552680 -0.541502 -0.518890 -0.501567 -0.494773 -0.485593 -0.470926 -0.460849 -0.454612 -0.434694 -0.431514 -0.424289 -0.423448 -0.410971 -0.398090 -0.391925 -0.372167 -0.365860 -0.359714 -0.347185 -0.335060 -0.317282 -0.304238 -0.303637 -0.285440 -0.282019 -0.280634 -0.267390 -0.264356 -0.263982 -0.254946 -0.240840 -0.234261 -0.228876 -0.216058 -0.201641 -0.093585 -0.070873 -0.040012 -0.028518 0.004764 0.034735 0.038056 0.045780 0.063101 0.069199 0.081410 0.082974 0.088270 0.103437 0.105309 0.117145 0.121154 0.124359 0.135185 0.144388 0.155055 0.158682 0.163178 0.172094 0.175405 0.186050 0.198518 0.207608 0.210022 0.223447 0.225760 0.231181 0.238274 0.248705 0.250572 0.266133 0.273201 0.286633 0.288734 0.297603 0.300329 0.310113 0.311433 0.314414 0.327239 0.333923 0.336268 0.349807 0.354641 0.357653 0.366930 0.374104 0.380281 0.391592 0.393628 0.406660 0.408374 0.423664 0.433455 0.435784 0.445653 0.461717 0.463898 0.477073 0.496698 0.501981 0.514956 0.539431 0.556564 0.567901 0.573721 0.581219 0.599863 0.611998 0.625665 0.640666 0.640794 0.655715 0.677680 0.689483 0.693616 0.704592 0.715630 0.731704 0.748815 0.769280 0.777331 0.795910 0.800402 0.811902 0.826903 0.845810 0.855860 0.870712 0.892255 0.903276 0.908869 0.928136 0.941571 0.966463 0.972455 0.986291 1.008537 1.019987 1.028398 1.039573 1.044696 1.053917 1.078072 1.085598 1.105283 1.124992 1.138747 1.141484 1.162283 1.193819 1.199839 1.260589 1.276690 1.308777 1.379667 1.393146 1.445773 1.449713 1.468603 1.529690 1.703225 1.726479 1.793829 1.815899 5.862938 5.891515 5.895872 8.819603 22.318980 22.393618 22.418627 22.465985 22.517133 22.534295 22.566042 22.608629 22.628830 22.682741 31.426660 31.464720 31.494176 31.512514 31.534942 41.495870 41.516565 41.541004 41.580189 217.725333 137.016780 29.118094 29.116973 29.117157 29.118724 22.043860 22.045557 22.045234 22.045506 22.047090 15.957611 15.956447 15.959183 15.952890 15.955041 15.958308 15.950841 15.958586 15.958011 15.959029 21.398099 20.478371 20.497317 20.498565 1.892068 2.168626 2.403798 2.060977 2.471520 2.285134 2.284559 2.114308 2.153192 2.594420 2.109072 1.928002 1.806739 1.740809 1.851648 1.834360 1.688089 1.708419 1.451471 1.608856 1.601890 1.733572 1.686082 1.652523 1.589817 1.239787 1.279283 1.642337 1.576769 1.718070 1.555145 1.938183 1.430074 1.612998 1.456218 1.434692 1.544472 1.907146 1.709833 2.156075 1.818341 2.114003 2.340500 2.018501 1.994783 2.108579 1.969619 2.048732 2.231396 2.174788 2.267476 1.758265 2.293563 2.247704 1.877275 1.970379 2.039862 3.004155 1.810576 2.108582 1.465535 1.563763 1.855163 2.179450 1.694840 1.795776 1.375983 1.904573 1.946574 1.602970 2.026093 1.543360 1.828934 1.878451 2.006823 1.865730 2.056231 2.050152 1.887897 1.751379 1.843877 1.988769 1.588622 1.683286 1.582868 1.661697 1.585526 1.725999 1.790052 1.459633 1.762027 1.920096 2.017835 1.915452 1.594018 2.125175 2.183960 1.752060 1.549566 1.835705 2.072238 2.373039 2.181249 1.990988 1.930469 2.447748 2.105505 2.080703 2.214390 1.892563 2.390381 2.401139 1.755526 2.440760 2.139169 2.292941 2.035945 2.000608 2.101728 1.994668 3.279682 3.004130 2.339374 2.533748 2.570190 2.205798 2.486407 2.343199 2.385966 2.390714 2.226877 2.287109 2.521452 2.868257 2.716594 2.273371 2.627939 2.827848 2.537167 2.699371 2.686386 2.656571 2.736972 2.810801 2.543717 2.934384 2.912019 2.763723 2.661237 2.779303 2.931458 2.989066 2.966022 2.854625 2.803576 2.793588 2.999578 2.811772 2.772049 2.790681 2.773152 2.916097 2.908939 2.962848 2.968900 2.795973 2.886271 3.245935 2.946111 3.104689 2.913673 3.072525 3.211050 3.460120 3.659368 3.285355 3.956593 3.796679 3.714793 4.269374 4.752647 4.953156 5.251991 5.089354 16.516688 16.542391 16.551181 34.874954 57.405330 57.409226 57.408457 57.398258 57.412125 57.401213 57.399343 57.388352 57.373204 57.395640 80.070962 80.072104 80.070949 80.069633 80.069483 105.846902 105.850548 105.844157 105.844421 561.954254 1.416321115825D+03 PT10110.700S 2017-12-17T10:37:31.000+01:00 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 Cl 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 0.062777 -0.227796 -0.455817 -0.451218 -0.431804 -0.189873 -0.071881 -0.035393 0.002825 -0.604221 -0.167421 -0.126048 -0.220713 -0.078656 -0.365645 0.198632 -0.182139 -0.119721 0.184300 -0.340830 0.294022 0.270852 0.274467 0.242768 0.240108 0.212998 0.355484 0.411257 0.272399 0.358469 0.347912 0.339905 0.00000 -14.09693 -14.05595 -14.05072 -14.03464 -14.03344 -10.04506 -10.03220 -10.02244 -10.01345 -9.99816 -9.98529 -9.96807 -9.96695 -9.95760 -9.93551 -9.19718 -7.02335 -7.00945 -7.00819 -0.99762 -0.97269 -0.95437 -0.94746 -0.92353 -0.90311 -0.89973 -0.85387 -0.83675 -0.79342 -0.72652 -0.71566 -0.70662 -0.65055 -0.62469 -0.61653 -0.58907 -0.57563 -0.55268 -0.54150 -0.51889 -0.50157 -0.49477 -0.48559 -0.47093 -0.46085 -0.45461 -0.43469 -0.43151 -0.42429 -0.42345 -0.41097 -0.39809 -0.39192 -0.37217 -0.36586 -0.35971 -0.34719 -0.33506 -0.31728 -0.30424 -0.30364 -0.28544 -0.28202 -0.28063 -0.26739 -0.26436 -0.26398 -0.25495 -0.24084 -0.23426 -0.22888 -0.21606 -0.20164 -0.09358 -0.07087 -0.04001 -0.02852 0.00476 0.03473 0.03806 0.04578 0.06310 0.06920 0.08141 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 N 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 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 0.74386 1.22398 0.97507 1.00949 1.10071 0.90411 1.80272 1.78684 1.79751 0.22689 0.22849 0.22787 0.92768 0.72091 0.85460 0.92289 0.65485 0.86878 1.13243 0.85928 0.94844 0.92313 1.13411 1.07805 1.18737 0.33302 0.27935 0.38915 1.13236 0.85944 0.94577 0.92061 1.07951 1.17155 1.18451 0.31253 0.44012 0.40728 1.13228 0.85950 0.93489 0.91888 1.07761 1.15260 1.22372 0.25295 0.43756 0.48474 1.13235 0.85949 0.94633 0.90580 1.20065 1.22286 1.01400 0.44991 0.47684 0.23993 1.15923 0.83092 0.83321 0.70026 0.98756 1.01320 1.08430 0.09475 0.15645 0.31304 1.15983 0.83025 0.88871 0.78179 1.05889 0.94971 0.89249 0.14515 0.14528 0.22594 1.15957 0.83051 0.86231 0.76039 1.09988 0.93689 0.94488 0.27171 0.04158 0.23154 1.15964 0.83046 0.87886 0.71534 1.02125 0.98756 0.95379 0.02401 0.12547 0.26721 1.15905 0.83133 0.82219 0.74363 0.96451 1.05255 1.13893 0.18228 0.27621 0.43108 1.17446 0.81399 0.74336 0.59682 0.80754 0.80856 0.92849 0.03830 0.04748 0.22051 1.17447 0.81399 0.75268 0.57275 0.77792 0.89279 0.85750 0.02652 0.08679 0.09588 1.17445 0.81404 0.74228 0.55274 0.89529 0.79881 0.85595 0.24338 0.07482 0.07790 1.17452 0.81393 0.75227 0.54662 0.78489 0.87364 0.87132 0.07030 0.04106 0.08777 1.17440 0.81420 0.74409 0.61439 0.90713 0.80659 0.87583 0.18580 0.08570 0.16222 1.17425 0.81405 0.76789 0.22209 0.90216 0.85561 0.84321 0.03201 -0.01179 0.12326 1.17443 0.81414 0.78305 0.42700 0.83388 0.88455 0.84370 0.11045 0.14725 0.18254 1.17418 0.81401 0.75215 0.39041 0.91049 0.86342 0.87731 0.05865 0.09798 0.18514 1.17441 0.81406 0.78058 0.23562 0.88005 0.86376 0.80565 0.01447 0.08576 0.15475 1.17439 0.81429 0.76577 0.53518 0.88455 0.82307 0.82151 0.24239 0.06305 0.17234 0.51231 0.22352 0.51067 0.24754 0.51502 0.21680 0.51611 0.24696 0.51088 0.28238 0.51771 0.25742 0.48512 0.16172 0.44174 0.14030 0.51008 0.21150 0.46744 0.15188 0.48422 0.16055 0.48428 0.16991 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 Cl 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 0.022761 -0.264336 -0.453677 -0.474731 -0.448157 -0.172926 -0.078043 -0.139248 0.036408 -0.601769 -0.179494 -0.051303 -0.229653 -0.016320 -0.370367 0.277263 -0.200987 -0.123720 0.190900 -0.296532 0.264164 0.241787 0.268176 0.236931 0.206743 0.224871 0.353159 0.417959 0.278425 0.380682 0.355220 0.345812 0.00000 -1.27827905e+00 2.13764180e+00 -1.91977756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2491 5.4333 -0.4880 6.3495 -105.5064 -135.2231 -126.1694 10.5158 -3.3302 -4.3103 16.7932 -12.9235 -3.8698 10.5158 -3.3302 -4.3103 -165.5617 99.0752 110.3694 -33.6847 85.7980 -6.5717 6.7277 33.8885 39.7158 1.1093 -3403.2809 -2308.8307 -1093.1208 287.3665 -365.4903 224.4941 -243.1350 -363.2942 -338.7065 -1305.8094 -874.2065 -519.2589 -158.1391 -183.3271 44.6702 0 -1421.71262 3.412E-9 3.217E-5 12.4853474,-9.6082797,-2.8770677,7.8182198,-2.4759431,-3.2045769 C01 [X(C10H12Cl1N5O4)] -1.2782791 2.1376418 -0.1919778 @ 0.000020405 -0.000039544 -0.000043599 0.000028629 -0.000087602 0.000037801 0.000047811 0.000025705 0.000019631 -0.000081861 0.000034185 0.000022624 -0.000008633 0.000004980 0.000001431 0.000021385 -0.000005744 0.000014177 0.000002171 -0.000012222 0.000036422 0.000049105 -0.000032985 -0.000036127 0.000008837 0.000001755 -0.000005309 -0.000010476 0.000000104 0.000003512 -0.000067095 -0.000016605 -0.000025837 -0.000070937 0.000068581 0.000022669 0.000007420 -0.000086491 -0.000081780 -0.000017202 0.000044485 0.000080642 0.000041425 -0.000040413 -0.000050792 -0.000002472 0.000006639 -0.000008793 -0.000001731 -0.000003574 -0.000018973 -0.000009436 0.000008461 -0.000002828 0.000015118 -0.000003694 -0.000019359 -0.000043004 0.000063635 0.000039723 0.000001871 0.000010076 0.000016959 0.000014005 -0.000021065 0.000002707 -0.000004012 0.000041051 -0.000003570 0.000000815 0.000002606 -0.000013586 -0.000021673 0.000010334 -0.000015520 -0.000009449 -0.000003114 -0.000013592 -0.000002722 0.000022947 0.000004106 0.000081166 0.000031658 0.000011427 -0.000005111 -0.000007403 0.000015501 0.000012287 -0.000003722 0.000011681 -0.000000516 -0.000003080 0.000004754 0.000003880 -0.000009944 -0.000006102 289.59109999999987 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000235481 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12ClN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.59109999999987 0 1 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11154.inp" -scrdir="/scratch/" chk=000235481-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235481 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000051 0.064096 0.018463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.849939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.2540054822 232 540 232 78 78 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.660574 0.000000 7.035570 3.264776 0.000000 3.790126 3.210161 3.744779 0.000000 5.323893 3.729117 5.174023 2.749953 0.000000 5.175952 2.381158 3.574175 3.802224 5.526694 0.000000 5.891016 4.439723 5.648508 5.803873 7.566071 2.301093 0.000000 2.681684 3.364319 4.812095 2.676230 4.680202 2.498413 3.643282 0.000000 2.687968 5.501605 7.042124 4.968811 6.792836 4.101951 3.772366 2.440252 0.000000 5.039331 6.566739 8.048345 6.881759 8.704655 4.686047 3.099653 4.217573 2.357963 0.000000 5.590030 2.435921 1.469722 2.510781 4.355374 2.559459 4.770344 3.360374 5.652386 6.855835 0.000000 5.747433 1.462708 2.382563 3.308852 4.703007 1.471460 3.704536 3.175129 5.266150 6.124325 1.557883 0.000000 5.115094 2.424212 2.514911 1.455567 2.852526 3.482165 5.736970 3.397665 5.833825 7.431496 1.556850 2.474772 0.000000 5.679352 1.499552 3.150822 2.519907 2.477616 3.548395 5.752783 3.837514 6.188934 7.624597 2.433180 2.413114 1.553045 0.000000 5.325139 2.468280 4.662253 2.833109 1.462960 4.487248 6.470853 4.089551 6.220325 7.868040 3.792428 3.683529 2.590895 1.545546 0.000000 3.925539 3.091714 4.534429 3.561338 5.474665 1.395067 2.331104 1.368308 2.729243 3.698851 3.243285 2.577569 3.794033 4.031548 4.594255 0.000000 6.156563 3.449924 4.472416 5.206593 6.859684 1.410696 1.341875 3.586075 4.511701 4.344798 3.758170 2.563373 4.842757 4.787853 5.719860 2.240814 0.000000 4.506778 4.247393 5.666244 4.944232 6.809557 2.241212 1.406026 2.473991 2.410104 2.445418 4.507159 3.682962 5.202219 5.361007 5.866048 1.419906 2.164187 0.000000 3.982451 5.362651 6.866967 5.522416 7.382875 3.576623 2.585635 2.856878 1.377491 1.361652 5.602657 4.951995 6.092912 6.330378 6.585181 2.426167 3.573773 1.425833 0.000000 1.809974 4.629072 6.122858 3.665533 5.528433 3.620426 4.083174 1.358957 1.344398 3.575307 4.675844 4.498211 4.638947 5.082151 5.077346 2.262255 4.431432 2.696889 2.336512 0.000000 5.163269 3.285585 2.138314 2.587757 4.960808 2.646710 4.579103 3.069975 5.165578 6.386379 1.107133 2.235933 2.207864 3.364487 4.543808 3.022611 3.775798 4.190633 5.159491 4.246501 0.000000 6.827191 2.123164 2.299599 4.314215 5.522691 2.079978 3.933078 4.212110 6.146490 6.700738 2.174152 1.106400 3.281211 3.083562 4.456491 3.417337 2.618897 4.277452 5.648769 5.499623 2.875667 0.000000 5.836737 3.349488 2.618001 2.049353 2.955134 4.495090 6.758993 4.396161 6.806108 8.463847 2.206928 3.379822 1.102795 2.200891 3.111747 4.851019 5.816086 6.251931 7.123605 5.572628 2.781385 3.996362 0.000000 6.767999 2.121397 3.047946 3.412427 2.968173 4.245179 6.455365 4.890101 7.247268 8.571369 2.863726 2.902212 2.186259 1.107062 2.214679 4.953381 5.354979 6.239433 7.304403 6.164509 3.921102 3.216580 2.394816 0.000000 4.542405 2.491733 5.119792 2.867143 2.141490 4.120278 5.861175 3.401760 5.310067 6.966230 4.015703 3.680422 3.009071 2.164077 1.109282 3.966816 5.303221 5.135481 5.716899 4.237787 4.600930 4.571902 3.769348 3.067135 0.000000 6.273593 2.946716 5.288554 3.922774 2.059563 5.181190 7.079437 5.042483 7.065795 8.580613 4.612649 4.318338 3.513877 2.195874 1.101128 5.412195 6.286157 6.598136 7.353535 6.000868 5.471189 4.915184 3.914810 2.430131 1.798359 0.000000 7.276479 4.060187 0.990108 3.856292 5.318162 4.392431 6.453351 5.296547 7.541011 8.687271 2.026411 3.269429 2.734229 3.652036 5.070980 5.199953 5.342094 6.369782 7.483293 6.553021 2.419589 3.286758 2.464865 3.501208 5.613638 5.739096 0.000000 3.083340 3.039356 4.062185 1.033469 3.337311 3.161347 4.958077 1.649256 3.956156 5.861553 2.639726 3.058299 2.062326 2.832715 3.090388 2.650801 4.523885 3.991790 4.501797 2.671291 2.549465 4.146466 2.925466 3.862969 2.758357 4.171111 4.349861 0.000000 7.201342 3.768816 4.461057 5.894953 7.390787 2.184946 2.160223 4.582967 5.595319 5.259153 4.089748 2.848323 5.292357 5.124606 6.194041 3.275893 1.088049 3.224991 4.610451 5.501712 4.252801 2.452418 6.176773 5.486782 5.915633 6.643440 5.377136 5.335169 0.000000 4.556086 3.811537 4.955213 1.959375 1.001957 5.230740 7.242897 4.083850 6.188233 8.209849 3.990019 4.537102 2.480915 2.643949 1.978590 5.026776 6.615433 6.378728 6.869460 4.874318 4.399611 5.458412 2.623109 3.332980 2.341443 2.866258 5.026309 2.617591 7.237775 0.000000 5.969389 6.780493 8.187323 7.458652 9.270873 4.786335 2.810357 4.828824 3.283326 1.018668 7.113377 6.253980 7.843721 7.965230 8.326783 4.052587 4.145279 2.654622 2.065998 4.397663 6.688679 6.675042 8.885607 8.838411 7.468709 8.981895 8.883087 6.458782 4.915309 8.829776 0.000000 5.061228 7.368730 8.889158 7.414603 9.202483 5.588594 4.115156 4.775324 2.545051 1.018569 7.642204 6.995980 8.108289 8.341489 8.459222 4.487976 5.342387 3.358136 2.061852 3.881406 7.125830 7.635354 9.121334 9.332421 7.507368 9.186433 9.481637 6.390819 6.273211 8.669978 1.772204 0.000000 C10H12ClN5O4 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 0 289.59109999999987 AuxInfo=1/0/N:15,17,14,18,13,11,19,16,12,20,1,10,7,9,8,6,5,4,3,2/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2/rA:32ClOOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s6s7;s7s16;s9s10s18;s1s8s9;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4271256 0.2546794 0.1832108 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= 11026 NPrTT= 56400 LenC2= 9801 LenP2D= 31762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.40D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1421.42702621890 -1420.71579919264 0.711227026266 -1421.49831902735 -0.782519834715 -1421.68791497791 -0.189595950560 -1421.69510728312 -0.007192305206 -1421.71087534204 -0.015768058920 -1421.71221963668 -0.001344294644 -1421.71245655839 -0.000236921707 -1421.71259449726 -0.000137938873 -1421.71260270254 -0.000008205274 -1421.71260531872 -0.000002616184 -1421.71257475254 0.000030566178 -1421.71257519211 -0.000000439570 -1421.71257509751 0.000000094606 -1421.71257534618 -0.000000248673 -1421.71257536024 -0.000000014056 -1421.71257536043 -0.000000000196 -1421.71257536059 -0.000000000157 -1421.71257536062 -0.000000000028 -1421.71257536 19 1.416321334336e+03 -6.922847341498e+03 2.294559426318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. 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= 27028 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= 1.21D-14 1.01D-09 XBig12= 3.99D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 1.93D+02 2.66D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 7.27D-01 1.87D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 9.04D-04 3.77D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 3.44D-07 4.36D-05. 15 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 3.27D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 4.16D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.264 -2.107 189.224 8.248 -8.740 98.582 382.443 -1.589 368.238 22.337 -31.437 158.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.600S 2017-12-17T10:48:34.000+01:00 -100.71819 -18.79243 -18.78683 -18.74971 -18.73547 -14.09693 -14.05596 -14.05072 -14.03464 -14.03343 -10.04506 -10.03220 -10.02242 -10.01345 -9.99815 -9.98529 -9.96807 -9.96694 -9.95759 -9.93551 -9.19719 -7.02335 -7.00945 -7.00819 -0.99761 -0.97268 -0.95437 -0.94746 -0.92353 -0.90311 -0.89973 -0.85387 -0.83675 -0.79342 -0.72652 -0.71566 -0.70662 -0.65055 -0.62469 -0.61653 -0.58907 -0.57563 -0.55268 -0.54150 -0.51889 -0.50157 -0.49477 -0.48559 -0.47093 -0.46084 -0.45461 -0.43469 -0.43151 -0.42429 -0.42345 -0.41097 -0.39809 -0.39192 -0.37216 -0.36586 -0.35971 -0.34719 -0.33506 -0.31728 -0.30424 -0.30363 -0.28544 -0.28202 -0.28063 -0.26739 -0.26436 -0.26398 -0.25495 -0.24084 -0.23426 -0.22887 -0.21605 -0.20164 -0.09358 -0.07087 -0.04001 -0.02852 0.00477 0.03474 0.03806 0.04579 0.06312 0.06920 0.08142 0.08297 0.08827 0.10345 0.10532 0.11715 0.12116 0.12437 0.13519 0.14439 0.15506 0.15868 0.16317 0.17211 0.17541 0.18606 0.19852 0.20762 0.21003 0.22347 0.22577 0.23117 0.23829 0.24871 0.25059 0.26616 0.27320 0.28664 0.28876 0.29767 0.30036 0.31014 0.31147 0.31442 0.32725 0.33392 0.33627 0.34981 0.35469 0.35765 0.36697 0.37412 0.38031 0.39157 0.39363 0.40667 0.40840 0.42368 0.43346 0.43581 0.44566 0.46174 0.46390 0.47710 0.49673 0.50199 0.51496 0.53944 0.55657 0.56791 0.57374 0.58123 0.59986 0.61203 0.62568 0.64066 0.64080 0.65572 0.67773 0.68950 0.69365 0.70460 0.71564 0.73176 0.74882 0.76930 0.77734 0.79591 0.80041 0.81190 0.82691 0.84583 0.85587 0.87074 0.89224 0.90330 0.90888 0.92814 0.94158 0.96651 0.97247 0.98629 1.00854 1.02001 1.02843 1.03959 1.04472 1.05395 1.07809 1.08560 1.10528 1.12501 1.13878 1.14148 1.16230 1.19383 1.19986 1.26058 1.27670 1.30877 1.37971 1.39317 1.44579 1.44970 1.46863 1.52970 1.70323 1.72649 1.79385 1.81590 5.86293 5.89153 5.89589 8.81960 22.31898 22.39362 22.41863 22.46599 22.51714 22.53430 22.56605 22.60863 22.62884 22.68274 31.42666 31.46472 31.49418 31.51251 31.53494 41.49587 41.51656 41.54103 41.58020 217.72533 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 Cl 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 0.022665 -0.264493 -0.453712 -0.474735 -0.448156 -0.173087 -0.078074 -0.139329 0.036463 -0.601727 -0.179449 -0.050746 -0.229760 -0.016286 -0.370338 0.277199 -0.200883 -0.123667 0.190820 -0.296358 0.264127 0.241626 0.268200 0.236934 0.206716 0.224859 0.353165 0.417931 0.278388 0.380671 0.355224 0.345810 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 Cl O O O O N N N N N C C C C C C C C C C 0.022665 -0.264493 -0.100547 -0.056804 -0.067485 -0.173087 -0.078074 -0.139329 0.036463 0.099307 0.084678 0.190881 0.038441 0.220648 0.061237 0.277199 0.077505 -0.123667 0.190820 -0.296358 0.00000 1.36090736e+00 -1.97936995e+00 -6.86355991e-01 2.08264477e+02 -2.10677974e+00 1.89223537e+02 8.24801096e+00 -8.74010732e+00 9.85819529e+01 -6.7657 -4.1691 0.0009 0.0012 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