Gaussian 09 GINC-KIMIK2077 CBGUSER 000283093 EM64L-G09RevD.01 30-Mar-2018 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 190.13719999999995 0 1 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15777.inp" -scrdir="/scratch/" chk=000283093.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 000283093 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 3 11 15 32 15 33 34 6 7 16 17 8 18 19 9 20 21 10 11 10 22 23 24 12 13 25 26 14 27 28 29 30 31 1.2096 1.377 1.3023 1.4367 1.0283 1.4251 1.0086 1.016 1.5358 1.5339 1.1051 1.1083 1.5037 1.1088 1.1126 1.5367 1.105 1.1068 1.3408 1.4935 1.4991 1.1116 1.1079 1.0882 1.5108 1.5363 1.111 1.1076 1.5255 1.1096 1.1072 1.0967 1.0955 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 2 2 15 15 15 33 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 10 7 7 7 10 10 22 8 8 9 2 2 8 11 11 11 13 13 25 12 12 12 14 14 27 13 13 13 29 29 30 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 15 32 32 33 34 34 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 10 22 23 22 23 23 9 24 24 8 12 12 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 3 4 4 121.2351 115.4832 120.7156 118.7496 120.2168 114.6022 112.7776 111.2521 109.9141 109.3569 110.3665 109.6137 106.2054 112.308 110.2791 109.4203 109.0199 109.5494 106.0699 110.6419 110.254 109.7562 110.0811 109.702 106.3122 123.9179 115.3552 120.7164 112.4782 109.7996 109.8323 108.495 110.0733 105.9445 122.893 121.9262 115.1668 115.7532 127.9557 116.2896 111.0325 109.9953 110.7436 109.3965 110.8747 104.6042 111.5899 109.2895 110.5443 109.8771 109.9364 105.4183 111.6771 111.9903 111.0706 107.3579 107.1577 107.3314 126.5595 121.3084 112.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 3 3 2 2 32 32 33 33 34 34 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 22 22 23 23 2 2 2 8 8 8 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 11 11 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 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 32 8 12 1 4 1 4 1 3 1 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 10 22 23 10 22 23 10 22 23 9 24 9 24 2 12 2 12 8 24 8 24 8 24 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 31 -165.7238 -11.1774 -177.0011 3.4639 2.6547 -178.9565 -152.4198 25.9689 -151.4904 30.0243 -12.0758 169.439 42.6913 -79.1211 164.5724 165.2432 43.4308 -72.8756 -78.5325 159.6551 43.3486 -59.6274 178.361 61.5766 178.0819 56.0703 -60.7141 61.4461 -60.5655 -177.35 -13.6183 167.5521 108.9089 -69.9207 -135.4259 45.7445 45.5574 -75.3623 168.5199 167.6704 46.7507 -69.3671 -75.6785 163.4017 47.2839 0.3744 178.9426 179.1441 -2.2877 -68.908 110.6831 112.2218 -68.1872 -16.7311 164.6116 104.9339 -73.7234 -139.5583 41.7843 78.6868 -160.0782 -44.9448 -100.846 20.389 135.5223 -177.1167 61.154 -54.4388 61.2973 -60.4319 -176.0248 -53.56 -175.2893 69.1179 -59.7988 60.6488 -179.3593 61.5902 -177.9623 -57.9704 177.1762 -62.3762 57.6157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7512 LenP2D= 24518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.33D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00288 0.00307 0.00429 0.00581 0.00658 0.00752 0.01157 0.01212 0.01306 0.01329 0.01409 0.01656 0.01717 0.01920 0.02964 0.03055 0.03527 0.04007 0.04048 0.04230 0.04705 0.04890 0.04910 0.05233 0.05353 0.05513 0.05521 0.05550 0.05721 0.05951 0.07392 0.07862 0.08060 0.08376 0.09146 0.09346 0.09503 0.09623 0.11875 0.12178 0.12193 0.13133 0.14886 0.15817 0.16001 0.16004 0.16039 0.16117 0.16408 0.18588 0.19141 0.21175 0.21978 0.22874 0.23315 0.24182 0.24810 0.25122 0.27062 0.27995 0.28119 0.28566 0.28833 0.29958 0.30771 0.31608 0.32265 0.32404 0.32463 0.32528 0.32641 0.32756 0.32780 0.32808 0.32904 0.32955 0.33085 0.33133 0.33166 0.34047 0.34106 0.34348 0.34864 0.36457 0.37370 0.40155 0.41417 0.43084 0.43983 0.45034 0.46573 0.52084 0.57417 0.73403 0.89853 RFO step: Lambda=-2.01714930D-08. 1 2 0.00037529 0.00000008 0.00000435 0.00000435 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 A59 A60 A61 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 2.37366 2.60855 2.51424 2.67872 1.94399 2.64477 1.92362 1.92106 2.91840 2.91821 2.09103 2.09589 2.88691 2.09498 2.08671 2.92057 2.09124 2.09443 2.59413 2.80285 2.86543 2.10236 2.09612 2.07612 2.88364 2.94188 2.08562 2.10136 2.91615 2.09096 2.09422 2.09039 2.09208 2.08833 2.07987 2.08118 2.11980 2.08170 2.17401 2.03108 2.07709 1.93870 1.91169 1.91285 1.93176 1.90202 1.86530 1.96951 1.92664 1.93627 1.89560 1.90323 1.82672 1.91893 1.93718 1.90427 1.92162 1.91073 1.87032 2.11206 2.04410 2.12674 1.96553 1.91344 1.92821 1.90324 1.90905 1.84002 2.16991 2.09569 2.01758 2.00543 2.15814 2.11896 1.97450 1.91905 1.92923 1.90147 1.90530 1.82840 1.95999 1.89561 1.91763 1.91841 1.91914 1.84968 1.93770 1.94345 1.94177 1.87661 1.88104 1.88037 2.17918 2.14347 1.96054 3.09712 -0.01041 3.10562 0.00229 -0.02860 3.11456 3.07969 -0.06034 3.08299 -0.06013 -0.00987 3.13019 0.80741 -1.31728 2.94909 2.94669 0.82200 -1.19481 -1.29532 2.86318 0.84636 -1.07433 3.07846 1.02133 3.08123 0.95083 -1.10629 1.03479 -1.09561 3.13045 -0.26521 2.90154 1.87691 -1.23953 -2.42524 0.74151 0.77427 -1.34803 2.91469 2.91388 0.79158 -1.22889 -1.31747 2.84341 0.82294 -0.01954 3.12550 3.09568 -0.04246 0.03927 -3.13964 -3.07693 0.02734 -0.24557 2.89271 1.88251 -1.26239 -2.39671 0.74157 1.49817 -2.65479 -0.64455 -1.60275 0.52747 2.53771 -3.11790 1.03988 -0.97604 1.02526 -1.10014 -3.11607 -0.96195 -3.08735 1.17991 -1.03781 1.05260 -3.13268 1.07454 -3.11824 -1.02034 3.10437 -1.08841 1.00949 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00008 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00016 0.00010 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00003 -0.00005 0.00006 0.00000 -0.00005 0.00008 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00004 -0.00010 -0.00003 -0.00001 -0.00002 0.00013 -0.00004 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00002 0.00024 -0.00058 0.00000 0.00023 0.00016 0.00014 0.00096 0.00095 0.00127 0.00128 -0.00014 -0.00013 0.00009 0.00015 0.00005 0.00003 0.00009 -0.00002 0.00008 0.00014 0.00004 0.00002 0.00003 0.00004 0.00005 0.00005 0.00007 0.00002 0.00002 0.00004 -0.00015 -0.00021 -0.00024 -0.00030 -0.00017 -0.00023 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 0.00004 -0.00003 0.00011 0.00003 0.00017 -0.00006 0.00010 -0.00012 0.00011 0.00018 0.00013 0.00020 0.00016 0.00023 -0.00002 -0.00008 0.00000 0.00022 0.00016 0.00024 -0.00001 -0.00002 -0.00003 0.00010 0.00009 0.00008 -0.00004 -0.00005 -0.00006 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00004 0.00002 -0.00005 -0.00007 0.00006 0.00001 0.00005 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00004 -0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00005 -0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 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0.00009 -0.00019 0.00004 -0.00024 0.00037 0.00052 0.00044 0.00059 0.00043 0.00059 0.00016 0.00007 0.00012 0.00047 0.00038 0.00042 -0.00007 -0.00006 -0.00009 0.00003 0.00004 0.00001 -0.00007 -0.00006 -0.00009 0.00000 -0.00004 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00007 -0.00004 2.37366 2.60853 2.51427 2.67874 1.94398 2.64474 1.92361 1.92104 2.91841 2.91822 2.09102 2.09587 2.88693 2.09497 2.08667 2.92057 2.09124 2.09442 2.59415 2.80287 2.86539 2.10234 2.09613 2.07611 2.88364 2.94189 2.08560 2.10131 2.91618 2.09095 2.09424 2.09038 2.09207 2.08832 2.08000 2.08118 2.11980 2.08173 2.17388 2.03119 2.07715 1.93864 1.91171 1.91285 1.93169 1.90208 1.86535 1.96943 1.92651 1.93639 1.89561 1.90324 1.82680 1.91904 1.93716 1.90422 1.92160 1.91071 1.87032 2.11207 2.04414 2.12669 1.96557 1.91350 1.92812 1.90319 1.90908 1.84003 2.16992 2.09565 2.01761 2.00547 2.15813 2.11892 1.97455 1.91898 1.92918 1.90141 1.90534 1.82850 1.95995 1.89567 1.91769 1.91839 1.91911 1.84965 1.93768 1.94344 1.94179 1.87660 1.88105 1.88038 2.17912 2.14351 1.96056 3.09708 -0.01098 3.10575 0.00271 -0.02932 3.11402 3.07948 -0.06036 3.08331 -0.05999 -0.01023 3.12966 0.80776 -1.31680 2.94947 2.94692 0.82236 -1.19455 -1.29500 2.86363 0.84671 -1.07431 3.07844 1.02136 3.08131 0.95088 -1.10620 1.03481 -1.09562 3.13049 -0.26565 2.90105 1.87626 -1.24022 -2.42578 0.74093 0.77390 -1.34840 2.91432 2.91355 0.79124 -1.22921 -1.31783 2.84305 0.82259 -0.01948 3.12541 3.09580 -0.04250 0.03936 -3.13983 -3.07689 0.02710 -0.24520 2.89323 1.88295 -1.26181 -2.39628 0.74216 1.49834 -2.65472 -0.64443 -1.60229 0.52784 2.53813 -3.11797 1.03982 -0.97613 1.02528 -1.10011 -3.11606 -0.96202 -3.08741 1.17982 -1.03780 1.05256 -3.13270 1.07458 -3.11824 -1.02031 3.10435 -1.08848 1.00945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001461 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.031080e-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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 3 11 15 32 15 33 34 6 7 16 17 8 18 19 9 20 21 10 11 10 22 23 24 12 13 25 26 14 27 28 29 30 31 1.2561 1.3804 1.3305 1.4175 1.0287 1.3996 1.0179 1.0166 1.5444 1.5443 1.1065 1.1091 1.5277 1.1086 1.1042 1.5455 1.1066 1.1083 1.3728 1.4832 1.5163 1.1125 1.1092 1.0986 1.526 1.5568 1.1037 1.112 1.5432 1.1065 1.1082 1.1062 1.1071 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 2 2 15 15 15 33 6 6 6 7 7 16 5 5 5 8 8 18 5 5 5 9 9 20 6 6 10 7 7 7 10 10 22 8 8 9 2 2 8 11 11 11 13 13 25 12 12 12 14 14 27 13 13 13 29 29 30 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 15 32 32 33 34 34 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 10 22 23 22 23 23 9 24 24 8 12 12 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 3 4 4 119.168 119.2431 121.4558 119.2728 124.5616 116.3723 119.0087 111.0796 109.5315 109.5982 110.6819 108.9778 106.8736 112.8446 110.3882 110.9402 108.6099 109.0472 104.6634 109.9468 110.9921 109.1068 110.1007 109.4766 107.1612 121.0122 117.1185 121.853 112.6165 109.632 110.4785 109.0478 109.3803 105.4256 124.3264 120.0745 115.5989 114.9029 123.6522 121.4077 113.1307 109.9535 110.5367 108.9463 109.1658 104.7599 112.2994 108.6103 109.8723 109.9167 109.9585 105.9788 111.0223 111.3518 111.255 107.5216 107.7755 107.7371 124.8576 122.8115 112.3308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 3 3 2 2 32 32 33 33 34 34 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 18 18 19 19 5 5 5 20 20 20 21 21 21 6 6 11 11 6 6 10 10 7 7 22 22 23 23 2 2 2 8 8 8 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 11 11 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 32 8 12 1 4 1 4 1 3 1 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 11 10 11 10 11 10 22 23 10 22 23 10 22 23 9 24 9 24 2 12 2 12 8 24 8 24 8 24 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 29 30 31 29 30 31 29 30 177.4521 -0.5965 177.939 0.1313 -1.6387 178.451 176.453 -3.4573 176.6423 -3.4452 -0.5657 179.3468 46.2613 -75.4744 168.9705 168.833 47.0973 -68.4578 -74.2161 164.0482 48.4931 -61.5548 176.3825 58.518 176.5413 54.4786 -63.3859 59.2888 -62.7739 179.3616 -15.1955 166.246 107.5388 -71.0196 -138.956 42.4856 44.3626 -77.2363 166.9994 166.9533 45.3544 -70.4099 -75.4856 162.9155 47.1512 -1.1198 179.0779 177.3696 -2.4327 2.2502 -179.8881 -176.2953 1.5665 -14.0701 165.7402 107.86 -72.3298 -137.3213 42.4889 85.839 -152.1084 -36.93 -91.831 30.2216 145.4 -178.6427 59.5809 -55.9232 58.7428 -63.0336 -178.5377 -55.1158 -176.8922 67.6037 -59.4619 60.3094 -179.4895 61.5666 -178.6621 -58.461 177.8673 -62.3614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.763524 0.000000 2.365904 1.377050 0.000000 2.299001 3.626673 2.374137 0.000000 6.144116 4.367393 5.721689 7.804634 0.000000 5.038215 3.063179 4.361158 6.483085 1.535844 0.000000 7.273412 5.120528 6.473811 8.721642 1.533897 2.533674 0.000000 4.893871 2.369986 3.669213 5.989351 2.524546 1.503732 2.853962 0.000000 7.023654 4.685056 5.980168 8.268950 2.525120 2.994075 1.536710 2.495679 0.000000 5.890615 3.355315 4.578632 6.904268 2.867150 2.511798 2.523978 1.340817 1.499136 0.000000 4.042620 1.302323 2.334997 4.700700 3.875348 2.532834 4.334479 1.493510 3.870282 2.464569 0.000000 5.085628 2.529603 2.946522 5.141875 4.917885 3.585887 5.083387 2.551839 4.573470 3.179879 1.510809 0.000000 5.383351 3.275763 3.457276 5.312177 5.404605 3.967604 5.743783 3.462668 5.595589 4.353029 2.511712 1.536273 0.000000 6.668494 4.655953 4.607250 6.186572 6.725642 5.370167 6.858975 4.780963 6.645935 5.449007 3.868442 2.532201 1.525514 0.000000 1.209561 2.379683 1.436727 1.425097 6.417671 5.148030 7.381073 4.731665 6.991357 5.693852 3.585102 4.350028 4.661354 5.806417 0.000000 6.678059 5.141202 6.442865 8.417255 1.105058 2.176267 2.180327 3.460610 3.488813 3.919279 4.696716 5.667002 5.906335 7.201326 7.039365 0.000000 5.884539 4.427053 5.774562 7.723745 1.108296 2.171522 2.173125 2.927621 2.777360 3.157577 4.201885 5.446320 6.081473 7.471980 6.304492 1.770049 0.000000 5.558082 3.570185 4.712972 6.801029 2.183732 1.108791 2.948808 2.139480 3.619840 3.149913 2.867436 3.521645 3.508602 4.811192 5.562399 2.421946 3.073614 0.000000 4.165694 2.735285 3.941894 5.823646 2.175540 1.112586 3.478074 2.149119 3.892015 3.299350 2.697032 3.945978 4.207115 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0.000000 4.142906 1.330480 2.337910 4.676694 3.908583 2.568934 4.386261 1.483203 3.920551 2.496677 0.000000 5.102248 2.519693 2.849591 4.952464 5.172264 3.992016 5.369973 2.624378 4.518163 3.006161 1.525957 0.000000 5.709097 3.363104 3.473235 5.294214 5.992557 4.811208 5.921195 3.498353 5.087242 3.695138 2.572641 1.556774 0.000000 6.919841 4.735663 4.599458 6.080328 7.363322 6.262672 7.182232 4.859980 6.147646 4.818001 3.940930 2.574494 1.543161 0.000000 1.256085 2.413832 1.417517 1.399551 6.374445 4.875061 7.332991 4.783345 7.332513 6.051814 3.627128 4.266148 4.797154 5.868692 0.000000 6.252420 4.846327 6.182601 8.115581 1.106525 2.179920 2.194562 3.498195 3.499655 3.929276 4.734471 6.098902 6.861315 8.290446 6.722294 0.000000 6.447962 4.611807 5.946748 8.037718 1.109097 2.182695 2.174574 2.927612 2.751315 3.107655 4.203495 5.369125 6.401577 7.676636 6.698898 1.779589 0.000000 4.464720 2.833599 4.106664 6.064240 2.192478 1.108615 2.930033 2.154947 3.609015 3.151935 2.912995 4.338901 4.854435 6.377734 4.723241 2.446279 3.092146 0.000000 3.994655 2.484213 3.753248 5.681301 2.196206 1.104241 3.504152 2.157364 3.939958 3.325929 2.715653 4.198687 5.211219 6.638687 4.306517 2.586991 2.463305 1.751614 0.000000 8.185143 6.114221 7.485250 9.690055 2.198581 3.513746 1.106635 3.976280 2.188328 3.488284 5.456738 6.405898 6.969110 8.174727 8.367000 2.516376 2.544067 3.894731 4.363028 0.000000 7.160528 5.093172 6.407441 8.562040 2.175675 2.767831 1.108324 3.163046 2.181560 2.925529 4.510163 5.497342 5.782475 7.090999 7.281811 2.545026 3.088034 2.718732 3.819806 1.782362 0.000000 8.035851 5.513336 6.767749 9.087509 2.918299 3.620396 2.186696 3.188017 1.112520 2.153606 4.489217 4.992511 5.757573 6.691559 7.902481 3.879904 2.704715 4.407721 4.359534 2.436327 3.085724 0.000000 8.262524 5.657356 6.864198 9.185797 3.489973 3.931566 2.195098 3.345434 1.109219 2.155423 4.576251 4.943323 5.222124 6.139751 8.051334 4.352290 3.811932 4.333324 4.927276 2.605704 2.449305 1.767636 0.000000 6.836946 4.029163 5.001491 7.305819 3.954984 3.528991 3.527174 2.145463 2.223911 1.098635 2.724052 2.622443 3.193511 4.046951 6.341934 5.026107 4.098995 4.099476 4.228331 4.380179 3.843133 2.645134 2.472417 0.000000 6.031642 3.361947 3.853333 5.960798 5.154136 4.238635 5.188974 2.750927 4.086914 2.662339 2.167039 1.103660 2.181127 2.799066 5.256329 6.180634 5.201217 4.774980 4.535504 6.135147 5.467512 4.382519 4.460859 1.992927 0.000000 4.905585 2.739954 2.595950 4.385312 5.947752 4.703821 6.318996 3.476719 5.494222 3.986803 2.180736 1.111994 2.190147 2.777299 3.923748 6.838111 6.037277 5.080848 4.675163 7.344454 6.503954 5.859593 5.984777 3.601906 1.754974 0.000000 6.215336 3.736845 4.157037 6.107726 5.571988 4.556295 5.258805 3.272607 4.432004 3.216727 2.806322 2.178830 1.106488 2.183802 5.457692 6.432691 6.085565 4.526066 5.173044 6.271159 5.012764 5.213447 4.403013 2.749418 2.518209 3.094828 0.000000 5.087373 3.154506 2.996682 4.553699 6.288634 4.960578 6.352890 3.883538 5.747129 4.370705 2.798611 2.196495 1.108215 2.185629 4.152746 7.034778 6.801182 4.799217 5.268539 7.437698 6.090972 6.507260 5.933060 4.077987 3.098954 2.576558 1.768495 0.000000 7.656658 5.263269 5.306012 6.944414 7.384730 6.456833 7.080075 4.964222 5.869583 4.645193 4.264169 2.834403 2.197663 1.106186 6.646937 8.384583 7.594709 6.714468 6.890814 7.995720 7.098437 6.280877 5.786592 3.703669 2.607689 3.118809 2.548254 3.110502 0.000000 6.767643 4.865872 4.448841 5.614289 7.947553 6.754402 7.937977 5.392728 6.927751 5.516566 4.260633 2.846518 2.202500 1.107079 5.617074 8.863234 8.185918 6.908868 6.965931 8.951954 7.909571 7.399968 7.034743 4.782586 3.172546 2.594275 3.112432 2.560294 1.785123 0.000000 7.526651 5.482957 5.302255 6.607470 8.042974 6.953809 7.743402 5.611327 6.759375 5.528000 4.764185 3.539180 2.199780 1.105099 6.481603 8.926023 8.458381 6.930669 7.407150 8.723331 7.517079 7.391877 6.611982 4.779435 3.811799 3.802352 2.531361 2.528960 1.786417 1.786703 0.000000 3.267288 2.108497 1.028714 2.485106 6.284929 4.799513 6.913907 4.047931 6.484580 5.018585 2.581364 2.487380 2.973115 3.842077 2.119823 6.939926 6.552712 4.852612 4.547706 7.995466 6.915423 7.022947 7.054598 4.967103 3.505701 1.971453 3.859815 2.531506 4.590115 3.535820 4.565427 0.000000 3.263016 3.938067 2.560452 1.017937 8.181225 6.656862 8.959054 6.182672 8.684830 7.252045 4.773178 4.727664 4.928993 5.488158 2.147401 8.665368 8.468792 6.541175 6.213412 10.036162 8.883798 9.239289 9.270020 7.239344 5.720128 4.048170 5.844881 4.202036 6.377481 4.900875 5.978127 2.275311 0.000000 2.535925 4.454264 3.263098 1.016582 8.405715 6.920427 9.386146 6.827245 9.379188 8.062735 5.592814 5.954881 6.286701 7.067354 2.063048 8.685208 8.709978 6.705660 6.301397 10.417526 9.293372 9.941303 10.068007 8.261327 6.958260 5.387486 7.073207 5.503867 7.948555 6.578956 7.551944 3.498354 1.753080 0.000000 0.7107461 0.3386778 0.2368562 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7482 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -668.713353727317 -668.641786431685 0.071567295632 -668.996031515283 -0.354245083598 -668.984890739659 0.011140775624 -669.079486612297 -0.094595872638 -669.122299934118 -0.042813321822 -669.122818391705 -0.000518457587 -669.123402869244 -0.000584477539 -669.123414230153 -0.000011360909 -669.123416406424 -0.000002176271 -669.123583225414 -0.000166818989 -669.123583270427 -0.000000045013 -669.123583348284 -0.000000077857 -669.123583424344 -0.000000076060 -669.123583427110 -0.000000002766 -669.123583427405 -0.000000000296 -669.123583427475 -0.000000000070 -669.123583427504 -0.000000000028 -669.123583428 18 6.663114610877e+02 -3.549351732625e+03 1.218594881214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11186370e-01 1.65910957e+00 -1.04634562e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021485615 -0.048525337 0.036125002 0.000754904 -0.010986027 0.003926629 -0.009586658 -0.000256386 0.010591878 0.008936418 -0.003298288 -0.003101517 0.001948965 -0.003415677 0.006413103 0.000561894 -0.007204006 0.010046411 0.006116834 -0.000729228 0.000632313 -0.016565136 0.003624351 0.010782861 0.009509134 -0.004152999 -0.003478275 0.011950983 -0.001651749 -0.009616586 0.013124940 0.001679569 -0.010110936 -0.001165871 -0.000488562 -0.010823025 0.000028019 0.002099620 0.006328148 -0.000032185 0.006220775 0.003131931 -0.028576086 0.048926954 -0.036542736 0.000574797 0.000128662 0.001393215 -0.000157931 0.000320859 -0.001545850 0.000095824 0.001361583 0.001374037 0.000636017 0.002898603 -0.003092050 0.001200305 -0.000798276 -0.000255790 -0.001029575 0.001608006 0.000214830 0.001564593 -0.000056363 -0.000370545 0.000258657 -0.000268589 -0.001105161 -0.006725773 0.001872784 -0.005346959 -0.002615765 -0.002646124 0.003858455 -0.005457610 0.002280181 0.000116785 -0.000693559 -0.000308467 -0.001493138 -0.000970611 -0.000301921 0.000189096 0.005289315 0.001047545 -0.003141399 -0.005608209 -0.000707538 -0.004491163 -0.001223583 0.003941453 0.004237434 -0.003357899 0.000272590 -0.002324580 0.000098868 0.010155922 -0.010215286 -0.000369630 -0.002643920 0.007692867 0.048926954 0.010481234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.145597950454 -669.145619780086 -0.000021829632 -669.145619805010 -0.000000024924 -669.145619824468 -0.000000019458 -669.145619868915 -0.000000044447 -669.145619870468 -0.000000001553 -669.145619870610 -0.000000000141 -669.145619870624 -0.000000000015 -669.145619870628 -0.000000000003 -669.145619871 9 6.657748133711e+02 -3.536413994336e+03 1.212440932537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S 1.13253 0.85919 0.97706 0.83950 1.28567 1.03191 1.06340 0.44275 0.27227 0.34700 1.15990 0.83003 0.90018 0.79370 0.82544 1.05694 0.98180 -0.07233 0.24395 0.24958 1.15916 0.83118 0.83064 0.70429 0.91790 1.05567 1.12518 0.13222 0.27351 0.37131 1.15909 0.83139 0.82015 0.72225 0.95985 1.04075 1.14970 0.21448 0.28883 0.46597 1.17429 0.81425 0.72078 0.63564 0.85538 0.88215 0.91902 0.05793 0.14653 0.21482 1.17424 0.81417 0.72293 0.64346 0.89571 0.88136 0.90413 0.10600 0.16745 0.18344 1.17430 0.81428 0.72319 0.62479 0.89876 0.87304 0.88272 0.16862 0.10455 0.14497 1.17443 0.81383 0.75411 0.42656 0.89743 0.85634 0.81627 -0.10877 -0.02761 0.07697 1.17427 0.81422 0.72322 0.64504 0.87483 0.90234 0.89289 0.12258 0.14353 0.14553 1.17441 0.81401 0.74286 0.60296 0.90219 0.86340 0.82031 0.05417 0.18363 0.22281 1.17438 0.81395 0.76024 0.40946 0.89728 0.84769 0.81781 -0.04202 0.12983 0.15462 1.17424 0.81417 0.71988 0.66702 0.92252 0.86311 0.89402 0.23725 0.06322 0.17165 1.17431 0.81429 0.72473 0.61129 0.92576 0.83768 0.88383 0.22064 0.03978 0.13254 1.17426 0.81438 0.72504 0.68306 0.91169 0.88882 0.90039 0.21313 0.17244 0.19445 1.17451 0.81457 0.79871 0.10081 0.84239 0.83836 0.80513 0.12117 0.08368 0.12613 0.51496 0.27779 0.51350 0.28827 0.51013 0.26275 0.50925 0.23671 0.51548 0.28011 0.51345 0.28376 0.50903 0.27810 0.51213 0.27723 0.51912 0.28353 0.51337 0.25469 0.51354 0.29501 0.51303 0.25420 0.51433 0.27922 0.51057 0.27422 0.51082 0.28795 0.51057 0.26247 0.49686 0.23109 0.49464 0.20721 0.48757 0.16940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.251272 0.030808 -0.401065 -0.652473 -0.420792 -0.492887 -0.409225 0.320435 -0.438444 -0.380745 0.036782 -0.527080 -0.364856 -0.677667 0.294525 0.207258 0.198234 0.227119 0.254037 0.204403 0.202797 0.212874 0.210639 0.197357 0.231943 0.191457 0.232771 0.206450 0.215203 0.201230 0.226951 0.272051 0.298145 0.343035 0.00000 -4.27004022e-01 1.95844874e+00 -1.12981422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0853 4.9779 -2.8717 5.8484 -69.2698 -95.2224 -96.4236 -11.4087 3.6870 3.4575 17.7021 -8.2504 -9.4517 -11.4087 3.6870 3.4575 -131.3419 -26.1263 -52.2496 10.5640 10.0503 -11.0027 5.6337 -4.7383 -27.1211 -13.7123 -3088.1468 -1722.8010 -569.8297 89.5809 44.6079 103.1869 345.1822 192.6280 325.8460 -956.3010 -746.3848 -400.2514 111.8512 85.1899 24.9001 0 -669.1456199 5.184E-9 1.271E-5 13.1610885,-6.1339985,-7.0270899,-8.4820664,2.7411781,2.570563 C01 [X(C11H19N3O1)] -0.427004 1.9584487 -1.1298142 @ 0.000009561 -0.000038327 0.000009128 -0.000022060 0.000026379 0.000017190 -0.000017630 -0.000031172 -0.000009913 -0.000001777 -0.000013241 0.000020417 0.000002439 -0.000007977 -0.000000468 -0.000016110 -0.000024924 0.000002049 -0.000001435 0.000007903 -0.000002497 0.000010460 0.000006154 -0.000012832 -0.000014613 0.000006958 -0.000000459 0.000014299 0.000008901 -0.000005617 0.000018010 -0.000013054 -0.000031181 -0.000014319 0.000004131 -0.000006425 0.000015415 -0.000014068 0.000000783 -0.000006111 0.000015496 -0.000005773 -0.000019803 0.000067117 -0.000012816 0.000005985 0.000007494 -0.000000419 -0.000000813 0.000004409 0.000002256 0.000013183 -0.000000903 -0.000000257 0.000008159 0.000013298 0.000006573 0.000001111 0.000000267 -0.000002147 -0.000001675 -0.000000224 -0.000003528 -0.000005439 0.000005331 -0.000001255 0.000004026 -0.000002837 0.000006483 -0.000005040 -0.000007579 0.000001305 0.000002279 -0.000001283 0.000007550 0.000013068 -0.000005572 0.000013805 -0.000006539 0.000005282 0.000002307 -0.000001421 0.000006670 0.000004902 -0.000005764 -0.000003840 0.000005258 0.000004046 -0.000001904 0.000002689 -0.000001753 -0.000005232 -0.000003776 0.000010053 -0.000001345 0.000002622 0.000005639 -0.000012780 -0.000000060 0.000004572 0.000000473 -0.000005897 190.13719999999995 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000283093 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29483.inp" -scrdir="/scratch/" chk=000283093-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283093 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000063 0.079934 0.024241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.486882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.0526540775 188 436 188 57 57 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.815304 0.000000 2.371155 1.380384 0.000000 2.332741 3.623190 2.340013 0.000000 6.101342 4.261428 5.636235 7.736353 0.000000 4.699628 2.744539 4.117093 6.224260 1.544351 0.000000 7.218072 5.054154 6.416317 8.636765 1.544252 2.546613 0.000000 5.002688 2.373176 3.661824 5.977875 2.559442 1.527685 2.916292 0.000000 7.469151 4.926400 6.200488 8.525900 2.530155 3.015559 1.545502 2.555637 0.000000 6.355884 3.644941 4.825892 7.165457 2.865741 2.525719 2.547591 1.372756 1.516321 0.000000 4.142906 1.330480 2.337911 4.676695 3.908583 2.568934 4.386261 1.483202 3.920551 2.496677 0.000000 5.102248 2.519693 2.849591 4.952464 5.172264 3.992016 5.369972 2.624378 4.518162 3.006160 1.525956 0.000000 5.709096 3.363104 3.473235 5.294214 5.992557 4.811207 5.921194 3.498353 5.087242 3.695138 2.572640 1.556774 0.000000 6.919840 4.735662 4.599458 6.080328 7.363322 6.262672 7.182232 4.859980 6.147646 4.818002 3.940930 2.574494 1.543162 0.000000 1.256085 2.413832 1.417516 1.399551 6.374444 4.875060 7.332990 4.783345 7.332513 6.051814 3.627128 4.266148 4.797154 5.868691 0.000000 6.252419 4.846327 6.182601 8.115580 1.106525 2.179919 2.194562 3.498195 3.499655 3.929276 4.734471 6.098902 6.861315 8.290446 6.722293 0.000000 6.447962 4.611807 5.946748 8.037717 1.109097 2.182695 2.174574 2.927612 2.751315 3.107655 4.203495 5.369125 6.401577 7.676637 6.698897 1.779589 0.000000 4.464721 2.833599 4.106664 6.064240 2.192478 1.108615 2.930032 2.154947 3.609016 3.151935 2.912995 4.338901 4.854435 6.377734 4.723241 2.446279 3.092146 0.000000 3.994655 2.484213 3.753249 5.681301 2.196206 1.104242 3.504153 2.157364 3.939958 3.325929 2.715653 4.198688 5.211219 6.638687 4.306516 2.586990 2.463305 1.751615 0.000000 8.185143 6.114221 7.485250 9.690055 2.198582 3.513746 1.106635 3.976281 2.188329 3.488284 5.456738 6.405898 6.969110 8.174728 8.367000 2.516377 2.544067 3.894731 4.363028 0.000000 7.160529 5.093172 6.407442 8.562041 2.175675 2.767831 1.108323 3.163047 2.181561 2.925528 4.510163 5.497342 5.782475 7.090999 7.281811 2.545026 3.088034 2.718732 3.819807 1.782361 0.000000 8.035850 5.513336 6.767749 9.087509 2.918299 3.620395 2.186696 3.188017 1.112520 2.153605 4.489217 4.992510 5.757573 6.691559 7.902481 3.879904 2.704715 4.407721 4.359533 2.436328 3.085724 0.000000 8.262524 5.657356 6.864199 9.185798 3.489973 3.931566 2.195098 3.345435 1.109218 2.155423 4.576251 4.943323 5.222124 6.139752 8.051334 4.352290 3.811932 4.333324 4.927276 2.605703 2.449305 1.767636 0.000000 6.836946 4.029163 5.001491 7.305820 3.954984 3.528991 3.527174 2.145464 2.223911 1.098636 2.724052 2.622443 3.193512 4.046952 6.341934 5.026107 4.098995 4.099477 4.228331 4.380179 3.843133 2.645133 2.472418 0.000000 6.031642 3.361948 3.853334 5.960799 5.154136 4.238635 5.188974 2.750928 4.086915 2.662340 2.167039 1.103660 2.181127 2.799067 5.256329 6.180634 5.201218 4.774981 4.535505 6.135147 5.467513 4.382519 4.460860 1.992927 0.000000 4.905585 2.739955 2.595951 4.385312 5.947752 4.703821 6.318996 3.476719 5.494222 3.986803 2.180736 1.111995 2.190147 2.777299 3.923748 6.838111 6.037277 5.080848 4.675163 7.344454 6.503954 5.859593 5.984777 3.601906 1.754974 0.000000 6.215336 3.736845 4.157037 6.107727 5.571988 4.556294 5.258805 3.272607 4.432004 3.216726 2.806321 2.178829 1.106488 2.183802 5.457692 6.432690 6.085565 4.526066 5.173044 6.271158 5.012765 5.213447 4.403013 2.749418 2.518209 3.094827 0.000000 5.087372 3.154506 2.996682 4.553699 6.288635 4.960579 6.352890 3.883538 5.747129 4.370705 2.798612 2.196495 1.108215 2.185629 4.152747 7.034778 6.801182 4.799218 5.268540 7.437699 6.090973 6.507260 5.933061 4.077988 3.098955 2.576558 1.768495 0.000000 7.656658 5.263269 5.306012 6.944415 7.384730 6.456833 7.080075 4.964222 5.869583 4.645193 4.264168 2.834402 2.197663 1.106187 6.646937 8.384583 7.594709 6.714468 6.890814 7.995720 7.098437 6.280877 5.786592 3.703670 2.607689 3.118809 2.548254 3.110502 0.000000 6.767642 4.865871 4.448841 5.614289 7.947552 6.754401 7.937977 5.392727 6.927751 5.516566 4.260633 2.846517 2.202500 1.107079 5.617074 8.863233 8.185918 6.908868 6.965931 8.951953 7.909571 7.399968 7.034743 4.782586 3.172546 2.594274 3.112432 2.560293 1.785123 0.000000 7.526651 5.482956 5.302255 6.607471 8.042974 6.953808 7.743401 5.611327 6.759375 5.528000 4.764185 3.539180 2.199780 1.105099 6.481603 8.926023 8.458381 6.930669 7.407150 8.723331 7.517079 7.391877 6.611982 4.779436 3.811799 3.802352 2.531361 2.528960 1.786417 1.786703 0.000000 3.267288 2.108497 1.028714 2.485107 6.284929 4.799513 6.913907 4.047930 6.484580 5.018585 2.581364 2.487380 2.973114 3.842076 2.119824 6.939925 6.552712 4.852612 4.547706 7.995466 6.915423 7.022946 7.054598 4.967103 3.505701 1.971452 3.859815 2.531506 4.590115 3.535819 4.565427 0.000000 3.263015 3.938067 2.560452 1.017938 8.181225 6.656863 8.959054 6.182672 8.684830 7.252045 4.773179 4.727664 4.928993 5.488158 2.147401 8.665368 8.468792 6.541176 6.213412 10.036162 8.883798 9.239289 9.270021 7.239345 5.720129 4.048170 5.844882 4.202037 6.377482 4.900875 5.978127 2.275312 0.000000 2.535924 4.454264 3.263098 1.016582 8.405715 6.920427 9.386146 6.827244 9.379188 8.062734 5.592815 5.954881 6.286700 7.067354 2.063048 8.685208 8.709977 6.705660 6.301397 10.417526 9.293372 9.941302 10.068007 8.261328 6.958260 5.387486 7.073207 5.503867 7.948555 6.578956 7.551944 3.498355 1.753079 0.000000 C11H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:14,13,7,9,5,12,10,6,8,11,15,4,2,3,1/CRV:7.3,9.3,10.3,11.3,13.2,15.1/rA:34O1N2NNCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7;s8s9;s2s8;s11;s12;s13;s1s3s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;s13;s14;s14;s14;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7107462 0.3386778 0.2368562 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= 8256 NPrTT= 41413 LenC2= 7482 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -668.738656568183 -668.567526499591 0.171130068592 -669.000669491542 -0.433142991951 -669.060319705225 -0.059650213683 -669.101346042344 -0.041026337119 -669.142262471307 -0.040916428963 -669.144980494545 -0.002718023238 -669.145506874085 -0.000526379540 -669.145548133182 -0.000041259097 -669.145557699642 -0.000009566460 -669.145554571621 0.000003128021 -669.145554232764 0.000000338856 -669.145554809494 -0.000000576730 -669.145554819937 -0.000000010443 -669.145554846523 -0.000000026586 -669.145554847643 -0.000000001119 -669.145554847728 -0.000000000086 -669.145554847770 -0.000000000042 -669.145554847775 -0.000000000005 -669.145554848 19 6.657751145688e+02 -3.536414396529e+03 1.212441073035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209730. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 5.29D+02 2.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.90D+02 3.65D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.37D-01 7.44D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 2.13D-04 1.62D-03. 49 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 3.50D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 2.34D-12 1.37D-07. 1 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 6.90D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.412 18.079 156.377 -2.727 -6.213 93.050 399.858 80.155 285.909 -15.209 -23.123 157.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1889.100S 2018-03-30T15:40:07.000+02:00 -18.72290 -14.05448 -14.02628 -14.01910 -10.02601 -9.93745 -9.91184 -9.90766 -9.90454 -9.89565 -9.89486 -9.89401 -9.88444 -9.87985 -9.87618 -0.96283 -0.91159 -0.83116 -0.77641 -0.74022 -0.72011 -0.67304 -0.65990 -0.63756 -0.58430 -0.55424 -0.54697 -0.53788 -0.52451 -0.50730 -0.47399 -0.44580 -0.43838 -0.42717 -0.41172 -0.39703 -0.38799 -0.37602 -0.36653 -0.36239 -0.34903 -0.34617 -0.34242 -0.32942 -0.32664 -0.32036 -0.31660 -0.30311 -0.29621 -0.27375 -0.26729 -0.26153 -0.23137 -0.22339 -0.21823 -0.20511 -0.17936 -0.05994 0.01464 0.01949 0.03711 0.06868 0.08454 0.09663 0.10096 0.10784 0.11420 0.11964 0.12295 0.12472 0.13558 0.14575 0.14913 0.15534 0.16164 0.16840 0.17032 0.17400 0.17593 0.17794 0.18387 0.20234 0.20356 0.20685 0.21687 0.22516 0.23282 0.23783 0.24678 0.25502 0.26558 0.26997 0.27938 0.28768 0.29261 0.29316 0.29984 0.30501 0.31557 0.31976 0.32627 0.33637 0.34195 0.34787 0.36697 0.37910 0.38547 0.39191 0.39992 0.40842 0.41620 0.42050 0.43879 0.45803 0.46313 0.46902 0.48153 0.48845 0.49830 0.50699 0.50955 0.52540 0.54549 0.55014 0.57713 0.58330 0.59372 0.59879 0.61270 0.64930 0.67364 0.69334 0.72212 0.73266 0.74966 0.79363 0.80481 0.83410 0.86631 0.87869 0.89295 0.89773 0.92373 0.93933 0.95824 0.96902 0.98785 0.99724 1.02188 1.02379 1.04091 1.04606 1.08266 1.08550 1.09933 1.10768 1.12548 1.13146 1.14877 1.15393 1.17431 1.19874 1.21165 1.23864 1.30259 1.31964 1.32810 1.36579 1.42462 1.46325 1.47742 1.55395 1.66207 22.35284 22.40492 22.53515 22.57524 22.61419 22.63151 22.64850 22.65514 22.69062 22.70256 22.76574 31.43005 31.44422 31.56235 41.54970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.251234 0.030857 -0.400968 -0.652416 -0.420600 -0.493049 -0.409306 0.320728 -0.438549 -0.380848 0.036750 -0.526961 -0.364788 -0.677721 0.294303 0.207237 0.198183 0.227127 0.254030 0.204420 0.202812 0.212895 0.210660 0.197341 0.231885 0.191418 0.232729 0.206440 0.215211 0.201242 0.226970 0.272004 0.298153 0.343046 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 O N N N C C C C C C C C C C C -0.251234 0.030857 -0.128964 -0.011217 -0.015181 -0.011892 -0.002074 0.320728 -0.014994 -0.183507 0.036750 -0.103658 0.074381 -0.034298 0.294303 0.00000 -4.88309647e-01 2.23268313e+00 -2.67332071e-01 2.24412461e+02 1.80787453e+01 1.56377326e+02 -2.72729745e+00 -6.21283539e+00 9.30502213e+01 -10.0866 -6.1412 0.0004 0.0005 0.0007 7.6377 26.8471 36.4220 44.2296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7719 36.3583 44.1845 60.6446 79.5427 87.1829 116.3642 167.2121 207.4198 220.7613 233.7760 246.9904 262.5855 291.3829 308.1126 348.8989 349.3920 430.8274 441.6930 477.0938 489.8861 501.4250 533.8447 537.8779 606.8477 663.2220 673.7573 709.3343 740.3868 767.1975 794.9238 836.7247 849.6491 868.8060 885.8367 910.5631 925.7401 934.4894 950.1732 999.0609 1039.2517 1049.5574 1063.9259 1077.8790 1088.8527 1092.1994 1104.8111 1132.9012 1139.0229 1174.5231 1213.5407 1238.3535 1256.5948 1270.4761 1278.6927 1289.3851 1302.0120 1317.2943 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1.0935 1.0962 1.1005 1.0993 1.0887 1.0743 1.0459 1.1034 0.0018 0.0026 0.0035 0.0086 0.0178 0.0075 0.0228 0.0581 0.0543 0.0801 0.0398 0.0661 0.1517 0.0889 0.1973 0.1647 0.2066 0.3084 0.2505 0.1777 0.3708 0.3906 0.5155 0.2609 0.9262 1.3182 0.6016 2.5218 0.3743 0.9063 0.5016 0.6570 1.1435 0.6612 0.8394 0.6884 1.3228 1.3739 1.3892 1.6478 1.5673 1.8366 1.1706 1.2627 1.4826 1.3402 1.1233 0.8872 1.8855 1.3467 1.3059 1.1750 1.1765 1.2563 1.1249 2.3123 1.7646 1.4118 1.5315 1.4799 1.6480 1.7691 2.6375 1.3857 1.3691 1.3528 1.8166 1.3933 1.4138 1.3507 1.3624 1.5049 1.6828 9.6649 1.8382 9.5926 8.9740 5.4223 5.4924 5.3936 5.5596 5.5596 5.5769 5.6001 5.7604 5.9190 5.9656 6.0086 6.0018 6.0306 6.1161 6.1291 6.1835 7.3231 7.7124 8.8839 18.4562 0.8384 0.1815 1.5537 6.5488 0.2098 0.2860 0.3029 2.4753 1.3087 0.4109 6.0075 1.0473 13.5337 0.6615 33.8270 0.1177 53.4352 11.1377 208.5997 12.5445 5.6396 12.5340 84.1010 6.6420 2.7650 6.3535 16.8841 4.6466 0.8887 10.8309 6.1319 7.1301 5.7715 7.5177 3.0217 0.7914 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