Gaussian 09 GINC-KIMIK2030 CBGUSER 000262676 EM64L-G09RevD.01 7-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 282.1927999999998 0 1 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29613.inp" -scrdir="/scratch/" chk=000262676.chk nprocshared=4 mem=7GB #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 000262676 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 14 14 14 15 17 17 18 18 19 19 20 20 21 21 13 15 11 15 29 12 16 30 13 16 16 38 39 22 40 41 9 10 23 24 11 25 26 12 13 27 28 14 31 32 33 17 18 19 20 34 21 35 22 36 22 37 1.2111 1.2259 1.4865 1.3928 1.0135 1.4207 1.4229 1.0174 1.4381 1.3159 1.4226 1.0234 1.0138 1.4024 1.0071 1.0072 1.5343 1.5007 1.1085 1.1143 1.5341 1.1171 1.1078 1.3642 1.4841 1.1119 1.1164 1.4863 1.1013 1.096 1.1205 1.4915 1.4059 1.4026 1.3893 1.094 1.3903 1.0915 1.4156 1.0864 1.4159 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 15 12 12 16 13 16 16 38 22 22 40 9 9 9 10 10 23 8 8 8 11 11 25 8 8 12 3 3 3 9 9 27 4 4 10 1 1 5 12 12 12 31 31 32 2 2 3 4 4 5 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 29 29 16 30 30 16 38 39 39 40 41 41 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 9 27 28 27 28 28 10 14 14 5 10 10 31 32 33 32 33 33 3 17 17 5 6 6 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 122.612 116.33 120.9414 118.5326 119.7407 121.2767 121.1429 112.9885 115.7861 110.9519 118.4102 118.3618 114.0283 111.3845 110.5369 109.7427 109.8036 109.4231 105.7927 113.2908 109.7662 109.6597 108.8208 109.188 105.8414 122.5285 116.0311 121.4403 113.339 108.1284 108.4837 110.5158 108.8155 107.3714 119.6367 115.0518 125.3115 119.1345 124.9627 115.9003 111.4874 114.8892 111.259 107.6301 105.2689 105.6956 121.6203 123.054 115.3127 123.2582 115.3366 121.3249 118.0727 122.1642 119.719 120.6282 119.2086 120.1631 120.6201 120.0808 119.2962 119.4632 120.1108 120.4149 119.5027 120.141 120.3466 119.9488 119.9111 120.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 15 15 29 29 29 11 11 29 29 16 16 30 30 12 12 30 30 16 16 13 13 38 38 39 39 40 40 41 41 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 8 8 8 25 25 25 26 26 26 8 8 13 13 8 8 12 12 4 4 4 10 10 10 2 2 3 3 15 15 19 19 15 15 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 16 16 16 16 16 16 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 27 28 9 27 28 2 17 2 17 10 14 10 14 5 6 5 6 1 10 4 6 4 5 4 5 20 21 20 21 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 3 27 28 3 27 28 3 27 28 4 14 4 14 1 5 1 5 31 32 33 31 32 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 7 21 7 21 7 20 7 20 -52.4273 -175.3085 68.5435 123.6772 0.796 -115.352 -2.8648 178.4095 -178.7939 2.4804 0.7739 -179.2043 173.1773 -6.801 -1.9359 174.8398 -174.2175 2.5582 177.2182 -3.3298 3.3058 -173.2825 -178.2998 -1.456 52.1804 -130.9759 -164.012 19.4816 -19.1164 164.3772 173.6645 51.7997 -64.0749 51.3046 -70.5601 173.5652 -65.0054 173.1299 57.2552 -69.9397 110.083 52.8418 -127.1355 168.544 -11.4333 -60.2157 61.337 179.0007 62.1761 -176.2712 -58.6075 177.2616 -61.1857 56.478 178.958 -1.0661 -1.0659 178.9099 1.6395 -177.7764 -178.338 2.2461 103.8767 -18.9063 -138.9398 -76.1001 161.1169 41.0834 -44.0697 133.5058 134.6357 -47.7889 179.3237 -0.5634 1.687 -178.2001 -178.9108 0.466 -1.3742 178.0027 -1.2013 -179.9925 178.6848 -0.1065 0.5882 179.46 -178.7935 0.0783 -176.096 0.4057 2.6916 179.1932 176.4033 -0.0997 -2.4662 -178.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12062 LenP2D= 37912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.30D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00128 0.00155 0.00350 0.00360 0.00589 0.00658 0.01029 0.01130 0.01340 0.01377 0.01401 0.01439 0.01657 0.01664 0.01680 0.01826 0.01835 0.01911 0.01943 0.02026 0.02048 0.02092 0.02098 0.02114 0.02148 0.02151 0.03187 0.03629 0.04166 0.04588 0.04740 0.04942 0.05410 0.05478 0.05747 0.07229 0.07376 0.08524 0.09283 0.09713 0.12312 0.12812 0.13139 0.15399 0.15527 0.15838 0.15990 0.15994 0.16000 0.16001 0.16009 0.16021 0.16083 0.16115 0.16167 0.16723 0.20633 0.21819 0.22012 0.22259 0.22920 0.23362 0.23620 0.24079 0.24563 0.24637 0.24928 0.24958 0.25017 0.25079 0.25498 0.25937 0.27343 0.27593 0.29241 0.31076 0.31742 0.31901 0.31993 0.32162 0.32391 0.32695 0.32831 0.32965 0.33551 0.33658 0.34111 0.34153 0.34366 0.34579 0.34774 0.35231 0.35268 0.37050 0.38520 0.40518 0.40871 0.41200 0.42183 0.42864 0.43883 0.44308 0.44548 0.44758 0.45255 0.45573 0.45886 0.46423 0.46460 0.46644 0.46885 0.49779 0.54980 0.61140 0.85539 0.96284 RFO step: Lambda=-7.38540970D-09. 1 2 0.00114663 0.00000097 0.00000088 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.40327 2.41851 2.79521 2.61648 1.92704 2.67150 2.63575 1.93004 2.68544 2.50543 2.61727 1.92202 1.91982 2.63130 1.91969 1.91972 2.93190 2.86091 2.08840 2.08978 2.92401 2.08452 2.09152 2.60903 2.82512 2.08958 2.09409 2.85753 2.09329 2.09254 2.07904 2.83716 2.68424 2.68628 2.65070 2.06959 2.65658 2.07389 2.69812 2.07296 2.69602 2.07268 2.15391 2.05501 2.07054 2.10309 2.06621 2.11350 2.08940 2.02441 2.16213 2.09504 2.11147 2.10869 2.06301 1.95304 1.90977 1.90243 1.93514 1.87524 1.88653 1.98345 1.91643 1.90164 1.89657 1.88184 1.88105 2.14564 2.04618 2.09062 2.00006 1.86023 1.90809 1.91610 1.89296 1.88320 2.06975 2.00534 2.20802 2.10834 2.11809 2.05675 1.93836 1.93847 1.95235 1.87883 1.88409 1.86841 2.12170 2.12411 2.03736 2.15526 2.04554 2.08237 2.05535 2.16862 2.05901 2.11945 2.05424 2.10950 2.11662 2.10777 2.05802 2.10161 2.09500 2.08658 2.10191 2.09337 2.08785 2.10804 2.10759 2.06752 -1.00852 -3.13170 1.12033 2.22707 0.10389 -1.92727 -0.01875 3.12778 3.02806 -0.10860 0.00372 -3.12493 -3.10823 0.04630 -0.02286 3.12494 3.08828 -0.04711 -3.10031 0.04360 -0.00289 3.13237 3.13051 -0.00515 -0.07218 3.07534 -3.13590 0.01394 -0.00071 -3.13406 3.12290 0.99472 -1.06171 0.97098 -1.15720 3.06955 -1.08869 3.06631 1.00988 -1.46848 1.63122 0.66905 -2.51444 2.72707 -0.45642 -0.85673 1.23562 -2.99380 1.28243 -2.90840 -0.85464 -2.96645 -0.87410 1.17967 3.13613 -0.02007 0.03746 -3.11874 -0.01861 3.12065 3.08247 -0.06145 1.37573 -0.71460 -2.80109 -1.75173 2.44113 0.35464 -0.31144 2.80790 2.82521 -0.33863 -3.13981 0.00327 0.02261 -3.11749 -3.13549 -0.03704 -0.01619 3.08225 -0.01041 3.13147 3.12964 -0.01166 -0.00236 3.12756 -3.10199 0.02793 3.14112 -0.00853 -0.00076 3.13277 -3.13484 0.01481 0.01839 -3.11515 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00005 0.00051 0.00042 -0.00001 -0.00004 -0.00049 -0.00051 0.00018 0.00022 -0.00013 -0.00010 0.00021 0.00019 -0.00111 -0.00113 -0.00020 -0.00025 0.00016 0.00011 0.00045 0.00046 0.00045 0.00042 0.00043 0.00042 0.00042 0.00044 0.00042 0.00046 0.00043 0.00049 0.00045 0.00045 0.00041 0.00017 0.00020 0.00023 0.00016 0.00018 0.00022 0.00015 0.00017 0.00021 0.00001 0.00012 0.00005 0.00015 -0.00011 -0.00015 -0.00014 -0.00018 -0.00250 -0.00247 -0.00232 -0.00260 -0.00257 -0.00243 0.00063 0.00069 0.00060 0.00065 0.00000 0.00000 -0.00006 -0.00005 0.00000 0.00007 0.00005 0.00012 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00004 -0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00007 2.40329 2.41855 2.79519 2.61645 1.92704 2.67152 2.63574 1.93004 2.68544 2.50542 2.61731 1.92204 1.91984 2.63130 1.91969 1.91973 2.93188 2.86092 2.08841 2.08978 2.92403 2.08452 2.09152 2.60902 2.82517 2.08958 2.09408 2.85755 2.09329 2.09255 2.07900 2.83716 2.68425 2.68628 2.65070 2.06959 2.65659 2.07389 2.69812 2.07296 2.69602 2.07268 2.15385 2.05503 2.07063 2.10310 2.06623 2.11345 2.08936 2.02444 2.16205 2.09501 2.11147 2.10869 2.06301 1.95306 1.90977 1.90245 1.93515 1.87519 1.88651 1.98344 1.91642 1.90166 1.89657 1.88182 1.88105 2.14569 2.04615 2.09060 2.00006 1.86023 1.90805 1.91613 1.89296 1.88322 2.06973 2.00525 2.20812 2.10832 2.11808 2.05678 1.93832 1.93842 1.95234 1.87884 1.88426 1.86833 2.12166 2.12409 2.03742 2.15528 2.04551 2.08238 2.05532 2.16866 2.05900 2.11945 2.05422 2.10951 2.11663 2.10782 2.05796 2.10161 2.09499 2.08658 2.10191 2.09336 2.08786 2.10804 2.10760 2.06752 -1.00897 -3.13219 1.11984 2.22614 0.10291 -1.92824 -0.01873 3.12783 3.02856 -0.10807 0.00377 -3.12498 -3.10772 0.04672 -0.02287 3.12490 3.08779 -0.04762 -3.10013 0.04382 -0.00302 3.13227 3.13072 -0.00497 -0.07329 3.07421 -3.13611 0.01368 -0.00055 -3.13395 3.12335 0.99518 -1.06126 0.97140 -1.15677 3.06997 -1.08827 3.06675 1.01030 -1.46801 1.63165 0.66954 -2.51399 2.72752 -0.45601 -0.85656 1.23581 -2.99357 1.28259 -2.90822 -0.85442 -2.96630 -0.87393 1.17988 3.13613 -0.01995 0.03750 -3.11859 -0.01872 3.12051 3.08233 -0.06163 1.37323 -0.71706 -2.80341 -1.75433 2.43856 0.35221 -0.31081 2.80858 2.82581 -0.33798 -3.13981 0.00327 0.02255 -3.11754 -3.13549 -0.03698 -0.01614 3.08238 -0.01039 3.13149 3.12965 -0.01165 -0.00237 3.12759 -3.10208 0.02788 3.14110 -0.00851 -0.00078 3.13280 -3.13482 0.01479 0.01837 -3.11521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007420 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988117e-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 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 14 14 14 15 17 17 18 18 19 19 20 20 21 21 13 15 11 15 29 12 16 30 13 16 16 38 39 22 40 41 9 10 23 24 11 25 26 12 13 27 28 14 31 32 33 17 18 19 20 34 21 35 22 36 22 37 1.2718 1.2798 1.4792 1.3846 1.0197 1.4137 1.3948 1.0213 1.4211 1.3258 1.385 1.0171 1.0159 1.3924 1.0159 1.0159 1.5515 1.5139 1.1051 1.1059 1.5473 1.1031 1.1068 1.3806 1.495 1.1058 1.1081 1.5121 1.1077 1.1073 1.1002 1.5014 1.4204 1.4215 1.4027 1.0952 1.4058 1.0975 1.4278 1.097 1.4267 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 11 15 12 12 16 13 16 16 38 22 22 40 9 9 9 10 10 23 8 8 8 11 11 25 8 8 12 3 3 3 9 9 27 4 4 10 1 1 5 12 12 12 31 31 32 2 2 3 4 4 5 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 7 7 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 29 29 16 30 30 16 38 39 39 40 41 41 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 9 27 28 27 28 28 10 14 14 5 10 10 31 32 33 32 33 33 3 17 17 5 6 6 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 20 21 21 123.4098 117.7436 118.6334 120.498 118.3848 121.0949 119.7138 115.9901 123.8809 120.0368 120.9781 120.8191 118.2018 111.9008 109.4218 109.0009 110.8751 107.4431 108.0902 113.643 109.8033 108.9557 108.6657 107.8212 107.7761 122.9359 117.2373 119.7836 114.595 106.5832 109.3258 109.7844 108.4587 107.8994 118.5879 114.8973 126.5101 120.7989 121.3577 117.8432 111.0596 111.0662 111.8613 107.6488 107.9506 107.0523 121.5647 121.7024 116.7323 123.4872 117.2009 119.311 117.7631 124.2526 117.9726 121.4354 117.6993 120.8652 121.2735 120.7663 117.9159 120.4134 120.0345 119.5521 120.4305 119.9413 119.6248 120.7819 120.7561 118.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 15 29 29 29 11 11 29 29 16 16 30 30 12 12 30 30 16 16 13 13 38 38 39 39 40 40 41 41 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 8 8 8 25 25 25 26 26 26 8 8 13 13 8 8 12 12 4 4 4 10 10 10 2 2 3 3 15 15 19 19 15 15 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 16 16 16 16 16 16 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 27 28 9 27 28 2 17 2 17 10 14 10 14 5 6 5 6 1 10 4 6 4 5 4 5 20 21 20 21 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 3 27 28 3 27 28 3 27 28 4 14 4 14 1 5 1 5 31 32 33 31 32 33 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 7 21 7 21 7 20 7 -57.7839 -179.4333 64.19 127.6017 5.9523 -110.4244 -1.0741 179.2084 173.4951 -6.2223 0.2131 -179.0454 -178.0885 2.653 -1.3096 179.0458 176.9455 -2.6991 -177.6346 2.4982 -0.1657 179.4718 179.3648 -0.2952 -4.1357 176.2042 -179.6741 0.7985 -0.0408 -179.5682 178.9292 56.9932 -60.8316 55.6332 -66.3028 175.8724 -62.3773 175.6866 57.8618 -84.1374 93.462 38.3337 -144.0668 156.2496 -26.1509 -49.0872 70.7956 -171.5321 73.4779 -166.6393 -48.967 -169.9651 -50.0823 67.5899 179.6868 -1.15 2.146 -178.6907 -1.0661 178.8002 176.6125 -3.5211 78.8234 -40.9434 -160.4905 -100.3666 139.8666 20.3195 -17.8444 160.8806 161.8727 -19.4023 -179.898 0.1876 1.2953 -178.6192 -179.6502 -2.1225 -0.9277 176.6 -0.5966 179.4203 179.3151 -0.668 -0.1351 179.1961 -177.731 1.6001 179.9731 -0.4889 -0.0437 179.4943 -179.6132 0.8486 1.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1927999999998 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475367 0.000000 5.783983 2.287657 0.000000 4.051093 5.479460 6.255149 0.000000 2.287162 6.790190 6.841910 2.410365 0.000000 4.670932 7.852325 8.468484 2.404333 2.387847 0.000000 11.070377 6.409407 6.455535 10.147055 11.535791 12.373097 0.000000 2.859169 3.716623 3.064226 3.808962 3.828344 5.692164 8.459532 0.000000 3.834584 2.953969 2.523948 4.453346 4.711420 6.441225 8.572269 1.534338 0.000000 2.393633 4.444525 4.399288 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0.19761 0.50628 0.24366 0.51256 0.27135 0.49430 0.20465 0.51387 0.22684 0.51848 0.23772 0.51883 0.24971 0.51906 0.24989 0.48933 0.18041 0.50257 0.20543 0.50378 0.20144 0.50362 0.20097 -6.3957 3.7741 2.1859 7.7412 -102.1421 -123.2939 -128.2550 11.1286 37.4732 2.5539 15.7549 -5.3969 -10.3580 11.1286 37.4732 2.5539 -284.6070 -79.0471 17.8390 -4.8428 173.6302 120.3754 -46.5089 13.9881 14.0106 30.0666 -8017.9786 -1723.0478 -881.4077 99.9540 889.5818 148.9696 -34.8183 121.7373 -72.2842 -1965.9268 -1804.2626 -375.7411 -71.0136 140.9094 78.9967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1927999999998 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417628 0.000000 5.566464 2.325980 0.000000 4.071895 5.848382 6.444494 0.000000 2.342553 6.977577 6.845695 2.396624 0.000000 4.681481 8.139644 8.545885 2.372699 2.339632 0.000000 11.140441 6.482594 6.543781 10.560195 11.797978 12.821546 0.000000 2.861608 3.695718 3.013674 3.821722 3.860634 5.678104 8.448872 0.000000 3.568615 3.067886 2.547012 4.575651 4.670068 6.426140 8.709218 1.551494 0.000000 2.414772 4.584223 4.438369 2.402623 2.497790 4.165810 9.444596 1.513929 2.539953 0.000000 4.684401 2.872691 1.479163 6.045949 6.115777 7.948367 8.015632 2.593614 1.547319 3.931064 0.000000 3.646039 4.552569 5.041124 1.413696 2.846102 3.679494 9.361578 2.543818 3.340427 1.380637 4.733890 0.000000 1.271758 5.954935 5.539149 2.800666 1.421075 3.646538 10.784360 2.568794 3.432362 1.494990 4.793432 2.488308 0.000000 4.992181 3.694877 4.745100 2.466786 4.348925 4.833620 8.293197 3.104023 3.655365 2.583983 4.783886 1.512142 3.930880 0.000000 6.337322 1.279822 1.384584 6.335888 7.211997 8.604281 5.758329 3.540215 3.147677 4.725756 2.521980 4.949194 6.046103 4.247146 0.000000 3.533069 6.901109 7.179186 1.394779 1.325815 1.384999 11.669819 4.293601 5.083284 2.782225 6.590577 2.438308 2.375920 3.772195 7.295279 0.000000 7.432026 2.431364 2.457907 7.235834 8.251997 9.545678 4.258801 4.611294 4.536667 5.761763 3.859493 5.876446 7.117748 4.997374 1.501362 8.266973 0.000000 8.581565 2.863643 3.718098 7.831768 9.154202 10.195647 3.730113 5.721724 5.570733 6.698065 5.004700 6.560039 8.132081 5.425319 2.501705 8.995646 1.420439 0.000000 7.625253 3.718674 2.952995 7.826807 8.624602 10.046982 3.732127 4.971361 5.185081 6.198148 4.419343 6.472082 7.441020 5.761072 2.584039 8.752546 1.421520 2.435684 0.000000 9.720265 4.259997 4.901681 8.884623 10.264691 11.234888 2.451997 6.882212 6.879796 7.837902 6.276314 7.657334 9.267869 6.476853 3.808880 10.069766 2.462407 1.402691 2.819502 0.000000 8.880995 4.881389 4.348783 8.877562 9.790270 11.096453 2.450715 6.267522 6.570630 7.410914 5.819978 7.579398 8.662456 6.759874 3.865725 9.849306 2.464105 2.818129 1.405804 2.452633 0.000000 9.877737 5.120886 5.177605 9.388045 10.578708 11.678236 1.392423 7.140422 7.333497 8.177258 6.642724 8.139214 9.529651 7.101387 4.366126 10.486176 2.866389 2.456384 2.458322 1.427783 1.426674 0.000000 3.831670 3.224473 2.644309 4.126237 4.603498 6.187914 7.405063 1.105134 2.183744 2.169253 2.806535 2.756590 3.431323 2.831974 2.903586 4.834282 3.734714 4.830414 4.038746 5.908936 5.275789 6.120070 0.000000 2.423904 4.552562 3.329505 4.505677 3.994489 6.065053 8.804987 1.105866 2.178832 2.125708 2.852985 3.381307 2.600267 4.118117 4.161867 4.703387 5.125074 6.369770 5.223057 7.456243 6.496896 7.533762 1.789759 0.000000 4.273888 2.504473 2.903758 4.305313 4.883767 6.302595 8.638896 2.187132 1.103078 2.767954 2.168754 3.106763 3.855295 3.110303 3.026047 5.027328 4.455018 5.251445 5.357206 6.610416 6.696438 7.260708 2.559364 3.091447 0.000000 3.123642 4.049388 3.459554 4.751382 4.399667 6.277403 9.785516 2.178924 1.106786 2.786529 2.160421 3.734390 3.207630 4.354535 4.189780 4.991634 5.602193 6.637552 6.212951 7.959760 7.608564 8.408965 3.090286 2.486424 1.785278 0.000000 4.502324 3.931399 2.084284 6.594678 6.284927 8.315680 8.487417 2.932689 2.185211 4.306122 1.105756 5.331594 4.896785 5.594962 3.383416 6.953808 4.533618 5.793420 4.803512 6.973236 6.172902 7.156703 3.279646 2.758542 3.076458 2.427944 0.000000 5.442697 2.929276 2.121511 6.635104 6.784875 8.520571 8.406962 3.525980 2.169786 4.702876 1.108145 5.380252 5.536101 5.329402 2.860073 7.207038 4.242963 5.196045 4.997323 6.512907 6.358220 7.033799 3.772508 3.874507 2.413026 2.524760 1.789942 0.000000 5.930184 3.224511 1.019746 7.154302 7.397522 9.199771 6.243242 3.555778 3.330537 5.044985 2.152242 5.752784 6.043923 5.516179 2.076091 7.821481 2.590033 3.956450 2.586219 4.937844 3.922017 4.943872 3.127092 3.597023 3.852601 4.147809 2.277169 2.819912 0.000000 5.091745 6.140390 7.037116 1.021332 3.310806 2.580669 10.692506 4.638107 5.305068 3.317749 6.738838 2.101059 3.821082 2.580090 6.745667 2.111859 7.560534 7.986484 8.228724 8.984247 9.198628 9.570489 4.797331 5.409028 4.868768 5.553476 7.384307 7.261200 7.786783 0.000000 5.542926 4.199864 5.153736 2.911325 4.837631 5.158987 7.816290 3.645380 4.457962 3.189767 5.442466 2.171966 4.486249 1.107723 4.566803 4.198810 5.003238 5.355359 5.600940 6.217279 6.427552 6.728486 3.116948 4.539149 4.038462 5.236788 6.201095 6.086958 5.795953 2.884208 0.000000 5.722034 4.061054 5.495983 2.643285 4.795716 4.858668 8.851104 4.031717 4.307412 3.393248 5.458793 2.171746 4.599435 1.107326 4.863288 4.006342 5.634521 5.846666 6.552876 6.899349 7.508732 7.686386 3.859472 5.080059 3.546306 4.904849 6.350100 5.828298 6.346424 2.395765 1.788014 0.000000 5.111724 2.602481 3.758670 3.389733 4.942905 5.752515 7.587049 2.732106 3.000261 2.770238 3.905999 2.176214 4.240192 1.100179 3.176311 4.587780 4.021270 4.497607 4.900188 5.651683 5.977457 6.325634 2.318102 3.805190 2.389955 3.871150 4.805882 4.403654 4.580352 3.620672 1.785676 1.775123 0.000000 8.682535 2.504847 3.994369 7.641000 9.102340 10.009886 4.625792 5.842939 5.503710 6.696099 5.065408 6.429237 8.152585 5.205854 2.653255 8.855990 2.159464 1.095180 3.419224 2.177881 3.913009 3.454930 5.057695 6.622250 4.986861 6.527279 5.984339 5.083917 4.458761 7.716403 5.270016 5.435842 4.270405 0.000000 6.951686 4.078896 2.694970 7.649848 8.155998 9.755601 4.599032 4.498641 4.840506 5.807340 4.047466 6.290988 6.910376 5.829435 2.843875 8.431751 2.195717 3.441347 1.097453 3.915955 2.150649 3.437861 3.653793 4.537928 5.232022 5.790425 4.210297 4.782840 2.069748 8.170128 5.711995 6.734347 5.020899 4.338036 0.000000 10.623996 4.908491 5.852991 9.489482 11.029594 11.844012 2.692324 7.774133 7.716371 8.639274 7.168359 8.330419 10.100175 7.043274 4.672162 10.736734 3.452880 2.170526 3.916460 1.096965 3.448634 2.187892 6.813238 8.418779 7.333755 8.788597 7.926961 7.312143 5.962404 9.487312 6.763441 7.325104 6.267519 2.513638 5.012840 0.000000 9.219049 5.844969 5.016633 9.466908 10.224615 11.598351 2.691989 6.780896 7.217944 7.932706 6.447466 8.192882 9.086548 7.491165 4.753200 10.356201 3.454159 3.914789 2.172202 3.449055 1.096816 2.187561 5.809061 6.855666 7.467177 8.213936 6.644015 7.067373 4.423537 9.834338 7.092577 8.312870 6.775205 5.009540 2.467261 4.359168 0.000000 4.739919 8.917956 9.152086 3.276467 2.491527 1.017091 13.633937 6.209625 6.953232 4.730083 8.462376 4.477877 3.908878 5.739640 9.329273 2.046289 10.307841 11.032998 10.751773 12.087491 11.827002 12.481628 6.815846 6.451126 6.937947 6.676382 8.722752 9.042178 9.763693 3.588140 6.079645 5.820439 6.607192 10.877281 10.382457 12.735584 12.282001 0.000000 5.603968 8.404783 9.038525 2.620235 3.279601 1.015926 12.941539 6.284224 7.012909 4.779681 8.533095 4.029105 4.495200 4.931652 8.951266 2.125819 9.824901 10.350114 10.380832 11.341257 11.366305 11.841665 6.675408 6.779590 6.759864 6.957502 8.993626 9.073186 9.729009 2.415085 5.162973 4.783813 5.935322 10.112449 10.181339 11.872658 11.903203 1.760971 0.000000 11.416581 7.192862 6.983421 11.049902 12.161365 13.254630 1.015857 8.829737 9.188700 9.853315 8.461405 9.852787 11.128260 8.878064 6.353239 12.096512 4.860506 4.555625 4.065483 3.376561 2.668638 2.104025 7.787175 9.075355 9.221703 10.246352 8.823805 8.925632 6.556289 11.229777 8.355460 9.514188 8.203884 5.519326 4.755241 3.705410 2.476997 14.030283 13.409132 0.000000 11.888102 6.904129 7.237953 11.046807 12.430104 13.329790 1.015874 9.145021 9.345327 10.079945 8.689047 9.889080 11.464311 8.720068 6.326996 12.217911 4.858056 4.060944 4.556120 2.667209 3.374313 2.102438 8.099217 9.581361 9.174345 10.431696 9.237199 9.004369 7.026851 11.098081 8.233795 9.173569 8.032353 4.788819 5.496014 2.474272 3.704854 14.179884 13.386092 1.743373 0.000000 0.5721003 0.1074194 0.1002224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 248 248 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 11941 LenP2D= 37402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1005.42554448628 -1004.63603757990 0.789506906377 -1005.51443109116 -0.878393511256 -1005.77837044489 -0.263939353732 -1005.87909725539 -0.100726810497 -1005.92879310082 -0.049695845438 -1005.93420522680 -0.005412125978 -1005.93508334971 -0.000878122912 -1005.93517317212 -0.000089822404 -1005.93518994680 -0.000016774678 -1005.93534819833 -0.000158251530 -1005.93534788456 0.000000313771 -1005.93534864390 -0.000000759342 -1005.93534913821 -0.000000494311 -1005.93534923104 -0.000000092836 -1005.93534923492 -0.000000003872 -1005.93534923518 -0.000000000268 -1005.93534923523 -0.000000000045 -1005.93534923523 -0.000000000001 -1005.93534924 19 1.001825602567e+03 -5.774206601644e+03 2.052740626306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51625856e+00 1.48484580e+00 8.59985718e-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 33 34 35 36 37 38 39 40 41 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005669777 -0.057729024 -0.057012725 0.024844247 0.007430084 0.063649079 0.010528673 -0.002445309 -0.001446847 0.011930313 -0.013537344 -0.016748134 0.005182724 0.006225688 0.001431747 -0.004552155 -0.014346874 -0.003059628 0.002855042 -0.007709109 0.000148729 -0.005896120 -0.000626830 -0.008970069 0.001916504 0.000085601 0.011555902 0.004926993 -0.010176240 -0.015366608 -0.005965342 -0.005577279 0.006655176 0.016205479 0.015907244 0.016089181 0.000192181 0.057662209 0.055201602 -0.021030095 -0.011027192 0.005703590 -0.023574737 -0.015860520 -0.057613765 -0.007426527 0.011021384 0.007616955 0.006969433 -0.005919720 0.003938239 0.002052804 -0.003278728 0.009232259 0.005521866 -0.005341715 -0.006638482 -0.001924006 0.002100837 -0.001271757 -0.004562011 0.003093390 0.000103917 -0.009944358 0.011552586 -0.003684244 -0.002264660 -0.000645160 0.002426631 0.002071679 0.003394773 0.004932878 0.001093778 -0.010505037 -0.008693857 -0.000589593 -0.001153832 -0.002600988 -0.001726051 0.003214513 0.002294711 0.001185854 0.002497735 -0.003678171 -0.007578761 0.001814544 -0.002894908 0.000097337 0.002912141 0.000893617 -0.001893448 0.002777602 -0.002379848 0.004934282 0.004194488 0.003297655 0.004902949 0.013454754 -0.002332966 0.000958861 -0.000490789 0.000513637 0.002920954 -0.000431830 -0.002383067 -0.005452387 0.001601627 0.003621901 -0.001180180 0.003686831 -0.005714208 -0.002489810 -0.001071570 -0.005818617 -0.002203325 0.006855962 0.010897470 0.000797596 0.004838613 -0.011142353 -0.007505760 0.001551496 0.009246362 0.063649079 0.014847324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.96060863376 -1005.96095132085 -0.000342687095 -1005.96094978437 0.000001536478 -1005.96095242518 -0.000002640803 -1005.96111235353 -0.000159928351 -1005.96111237971 -0.000000026180 -1005.96111276361 -0.000000383903 -1005.96111302213 -0.000000258522 -1005.96111307340 -0.000000051273 -1005.96111307589 -0.000000002489 -1005.96111307605 -0.000000000156 -1005.96111307609 -0.000000000038 -1005.96111307609 0.000000000003 -1005.96111308 13 1.001089226402e+03 -5.729084010048e+03 2.030850455411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.717707 -18.697653 -14.056233 -14.026339 -14.020798 -14.017093 -13.969260 -10.019152 -9.989552 -9.967041 -9.962499 -9.958895 -9.925926 -9.916481 -9.909295 -9.908425 -9.906409 -9.905859 -9.900999 -9.899825 -9.879811 -9.878134 -0.934623 -0.928960 -0.898017 -0.852724 -0.843835 -0.831486 -0.798103 -0.769254 -0.731632 -0.695442 -0.681174 -0.675134 -0.652058 -0.617797 -0.588396 -0.571737 -0.564733 -0.558438 -0.539377 -0.518441 -0.501960 -0.489157 -0.484170 -0.482297 -0.470813 -0.458439 -0.453741 -0.417974 -0.408213 -0.400461 -0.398582 -0.389495 -0.380042 -0.377925 -0.371390 -0.366949 -0.357719 -0.351757 -0.350958 -0.340301 -0.332796 -0.326419 -0.317638 -0.312080 -0.303948 -0.299305 -0.296263 -0.280264 -0.275062 -0.270225 -0.231488 -0.209861 -0.203623 -0.202194 -0.191485 -0.183059 -0.181037 -0.167062 -0.054863 -0.041010 -0.039539 -0.020305 0.023392 0.024646 0.046767 0.055362 0.063885 0.089201 0.092708 0.095451 0.095545 0.098335 0.102600 0.113160 0.132329 0.134175 0.137276 0.144325 0.148454 0.150615 0.156198 0.162316 0.164796 0.169633 0.177193 0.181161 0.187551 0.200895 0.201370 0.210248 0.213073 0.215804 0.223106 0.225277 0.242997 0.249042 0.256409 0.263237 0.266307 0.269864 0.275338 0.277745 0.282416 0.289514 0.299315 0.302754 0.308629 0.314906 0.317361 0.320968 0.329018 0.332593 0.336335 0.346729 0.356938 0.360667 0.365632 0.369322 0.373417 0.384045 0.386537 0.388988 0.391363 0.395620 0.402836 0.410551 0.412796 0.414685 0.420419 0.425071 0.431727 0.442179 0.443838 0.458534 0.463844 0.474747 0.483065 0.487919 0.496662 0.500317 0.507660 0.522315 0.531677 0.536605 0.543484 0.557154 0.567072 0.571272 0.586670 0.594920 0.619882 0.622336 0.628763 0.637097 0.658096 0.670578 0.682151 0.699303 0.704283 0.723891 0.740016 0.744617 0.754760 0.779313 0.783563 0.789624 0.802613 0.822887 0.839756 0.851158 0.863039 0.872123 0.878970 0.891015 0.899359 0.910142 0.917977 0.920651 0.937742 0.948709 0.958995 0.969166 0.979826 1.005029 1.018483 1.041017 1.053021 1.059699 1.067656 1.081641 1.104294 1.124505 1.129854 1.135421 1.142060 1.156896 1.186466 1.198680 1.213309 1.229619 1.258034 1.283120 1.297079 1.323171 1.346014 1.361489 1.404340 1.429811 1.443766 1.461471 1.485643 1.493991 1.756001 1.779839 22.281086 22.363810 22.435617 22.505787 22.552639 22.572302 22.576932 22.586652 22.634630 22.660684 22.671565 22.702292 22.711764 22.743715 22.779131 31.433372 31.479987 31.487370 31.513068 31.555264 41.600674 41.611476 29.117622 29.117515 22.044547 22.046325 22.046977 22.045616 22.045197 15.959102 15.957204 15.956904 15.957962 15.956531 15.959303 15.954951 15.954934 15.953746 15.954710 15.954801 15.954968 15.954013 15.956489 15.957490 1.892261 2.419302 2.504178 1.855913 1.966323 2.113476 2.098984 1.567862 1.610053 1.543865 1.606105 1.643882 1.553839 1.588307 1.748696 1.659646 1.460034 1.583928 1.519206 1.575417 1.461161 1.177181 1.438846 1.400154 1.555605 1.647190 1.546601 1.350808 1.133649 1.415404 1.221488 1.222169 1.300676 1.311082 1.083776 1.478198 1.408476 1.301037 1.289466 1.433874 1.381001 1.849766 1.674912 1.772545 1.483962 1.592357 1.335786 1.450327 1.264910 1.353546 1.137285 1.857395 1.971987 1.862580 2.260487 1.769055 1.680895 2.350793 1.775166 1.376188 1.866163 1.955551 1.872133 1.279527 1.283747 1.328957 1.391739 1.713990 1.341854 1.334432 1.338705 1.430274 1.358289 1.575561 1.218731 1.265008 1.408784 1.400608 1.233307 1.302426 1.384882 1.405103 1.572420 1.443470 1.623050 1.310941 1.444245 1.383553 1.676824 1.335995 1.182841 1.646012 1.363603 1.374785 1.364992 1.612390 1.731561 1.442463 1.569201 1.390253 1.582409 1.445765 1.656745 1.458945 1.636746 1.234511 1.671869 1.502227 2.072457 1.334371 1.520396 1.468890 1.787981 1.760267 1.923222 1.891942 2.099143 1.776221 1.743372 2.025552 2.111605 2.010574 1.714038 1.829043 1.859919 2.293982 1.908016 1.706187 2.308775 1.993712 2.443994 2.335615 2.593174 2.246649 2.522476 2.288833 2.035800 2.152943 2.170629 2.239202 2.016204 1.935963 2.103682 2.304184 2.324231 2.794069 2.171897 2.540563 2.510568 2.182893 2.127758 3.074481 2.604722 2.311578 2.066142 2.276127 2.340497 2.220153 2.295970 2.351010 2.530908 2.437759 2.511750 2.569062 2.651659 2.606044 2.537028 2.506032 2.782713 2.557870 2.710897 2.740130 2.743384 2.916333 3.071001 2.795108 2.985284 3.057072 2.698910 2.853829 2.919381 2.885412 2.883129 2.973479 2.909081 3.041905 2.886626 2.812931 2.762288 2.733169 2.780121 2.561616 2.693620 2.638765 2.733747 2.794898 2.981440 2.882691 2.701451 2.730200 2.767539 2.865604 2.758123 3.351661 2.808950 2.914008 3.396546 3.881954 3.649099 3.223523 3.535323 3.112023 5.179332 5.203339 57.411873 57.404066 57.404578 57.410553 57.408588 57.407211 57.400479 57.399741 57.393702 57.391149 57.388324 57.391435 57.397624 57.395845 57.381745 80.072627 80.071035 80.073826 80.073247 80.071862 105.842937 105.842584 1.001089226402D+03 PT10865.400S Wed Mar 7 09:03:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.197506 -0.264748 -0.382145 -0.456026 -0.032153 -0.600515 -0.651082 -0.519144 -0.417546 0.099861 -0.391484 0.345085 -0.050936 -0.811116 0.136238 0.077677 0.311093 -0.372648 -0.390368 -0.401498 -0.406734 0.441723 0.198415 0.248225 0.243125 0.232576 0.208571 0.237746 0.311758 0.308325 0.250052 0.216087 0.301043 0.259295 0.243799 0.231466 0.231046 0.330260 0.292000 0.294776 0.295407 0.00000 -14.01709 -13.96926 -10.01915 -9.98955 -9.96704 -9.96250 -9.95890 -9.92593 -9.91648 -9.90930 -9.90843 -9.90641 -9.90586 -9.90100 -9.89982 -9.87981 -9.87813 -0.93462 -0.92896 -0.89802 -0.85272 -0.84383 -0.83149 -0.79810 -0.76925 -0.73163 -0.69544 -0.68117 -0.67513 -0.65206 -0.61780 -0.58840 -0.57174 -0.56473 -0.55844 -0.53938 -0.51844 -0.50196 -0.48916 -0.48417 -0.48230 -0.47081 -0.45844 -0.45374 -0.41797 -0.40821 -0.40046 -0.39858 -0.38949 -0.38004 -0.37792 -0.37139 -0.36695 -0.35772 -0.35176 -0.35096 -0.34030 -0.33280 -0.32642 -0.31764 -0.31208 -0.30395 -0.29931 -0.29626 -0.28026 -0.27506 -0.27022 -0.23149 -0.20986 -0.20362 -0.20219 -0.19148 -0.18306 -0.18104 -0.16706 -0.05486 -0.04101 -0.03954 -0.02031 0.02339 0.02465 0.04677 0.05536 0.06389 0.08920 0.09271 0.09545 0.09555 0.09834 0.10260 0.11316 0.13233 0.13417 0.13728 0.14432 0.14845 0.15062 0.15620 0.16232 0.16480 0.16963 0.17719 0.18116 0.18755 0.20090 0.20137 0.21025 0.21307 0.21580 0.22311 0.22528 0.24300 0.24904 0.25641 0.26324 0.26631 0.26986 0.27534 0.27775 0.28242 0.28951 0.29932 0.30275 0.30863 0.31491 0.31736 0.32097 0.32902 0.33259 0.33633 0.34673 0.35694 0.36067 0.36563 0.36932 0.37342 0.38405 0.38654 0.38899 0.39136 0.39562 0.40284 0.41055 0.41280 0.41468 0.42042 0.42507 0.43173 0.44218 0.44384 0.45853 0.46384 0.47475 0.48306 0.48792 0.49666 0.50032 0.50766 0.52232 0.53168 0.53660 0.54348 0.55715 0.56707 0.57127 0.58667 0.59492 0.61988 0.62234 0.62876 0.63710 0.65810 0.67058 0.68215 0.69930 0.70428 0.72389 0.74002 0.74462 0.75476 0.77931 0.78356 0.78962 0.80261 0.82289 0.83976 0.85116 0.86304 0.87212 0.87897 0.89101 0.89936 0.91014 0.91798 0.92065 0.93774 0.94871 0.95900 0.96917 0.97983 1.00503 1.01848 1.04102 1.05302 1.05970 1.06766 1.08164 1.10429 1.12451 1.12985 1.13542 1.14206 1.15690 1.18647 1.19868 1.21331 1.22962 1.25803 1.28312 1.29708 1.32317 1.34601 1.36149 1.40434 1.42981 1.44377 1.46147 1.48564 1.49399 1.75600 1.77984 22.28109 22.36381 22.43562 22.50579 22.55264 22.57230 22.57693 22.58665 22.63463 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0.82134 0.72100 1.02985 1.07224 1.00599 0.26058 0.29409 0.19418 1.15909 0.83119 0.82387 0.72776 0.98425 1.07918 1.07240 0.10839 0.33231 0.31315 1.15968 0.83042 0.88037 0.71101 1.09251 0.91841 0.94601 0.26356 0.08056 0.16003 1.15904 0.83139 0.81743 0.72809 0.97075 1.07555 1.11408 0.22824 0.32537 0.38106 1.15903 0.83141 0.81126 0.75571 1.03617 1.13802 0.98150 0.30906 0.44869 0.21799 1.17423 0.81415 0.71823 0.70992 0.88563 0.88402 0.91559 0.10917 0.11318 0.18838 1.17430 0.81421 0.72602 0.62401 0.87089 0.87545 0.91085 0.13087 0.10809 0.17960 1.17435 0.81394 0.74618 0.45906 0.89680 0.85302 0.84688 -0.02304 0.06561 0.05849 1.17434 0.81424 0.73344 0.62224 0.80564 0.86672 0.95121 0.06915 0.14237 0.20941 1.17443 0.81396 0.75944 0.34807 0.81699 0.85370 0.87113 -0.12185 0.08979 0.09376 1.17452 0.81399 0.78629 0.29548 0.87780 0.81107 0.80493 0.20645 0.11645 0.15222 1.17415 0.81426 0.71998 0.73995 0.90690 0.93764 0.90203 0.18463 0.25591 0.18544 1.17453 0.81400 0.78823 0.25857 0.84975 0.80728 0.83352 0.11914 0.11422 0.08019 1.17441 0.81445 0.78261 0.16344 0.82781 0.85798 0.85186 0.11475 0.11842 0.15776 1.17430 0.81396 0.74698 0.46986 0.86750 0.84496 0.90969 0.02221 0.15066 -0.29107 1.17441 0.81401 0.75540 0.55798 0.86054 0.78675 0.95562 0.09500 0.17070 0.18103 1.17439 0.81402 0.75054 0.55824 0.87344 0.80901 0.92540 0.15496 0.20496 0.07584 1.17431 0.81414 0.74332 0.54821 0.89208 0.84674 0.89680 0.19377 0.23958 0.06737 1.17431 0.81415 0.74353 0.53584 0.87752 0.84423 0.91325 0.17306 0.22023 0.13542 1.17446 0.81411 0.77164 0.30757 0.81326 0.78864 0.94764 0.00815 0.10293 -0.23190 0.51448 0.27410 0.50759 0.25569 0.51249 0.23627 0.51173 0.24858 0.51527 0.27777 0.51215 0.24670 0.49881 0.19814 0.49563 0.20334 0.50583 0.24849 0.50804 0.27308 0.50396 0.18085 0.51021 0.21975 0.51784 0.27264 0.51485 0.26545 0.51501 0.26564 0.48359 0.16431 0.49412 0.19969 0.49499 0.19605 0.49485 0.19557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257481 -0.310479 -0.389575 -0.431604 -0.042546 -0.631009 -0.688846 -0.512491 -0.414287 0.108720 -0.388759 0.300566 -0.039204 -0.820896 0.160571 0.136503 0.290961 -0.351427 -0.340802 -0.416315 -0.431530 0.503486 0.211427 0.236719 0.251235 0.239697 0.206954 0.241145 0.303053 0.301034 0.245674 0.218873 0.315191 0.270047 0.209521 0.219700 0.219343 0.352102 0.306193 0.308956 0.309579 0.00000 -2.11489956e+00 2.76150651e+00 8.43630989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3755 7.0190 2.1443 9.0973 -96.9191 -113.7828 -127.9806 14.6255 38.2751 7.5830 15.9751 -0.8886 -15.0865 14.6255 38.2751 7.5830 -216.8826 -20.6435 10.4585 5.5479 284.2610 102.6488 -51.8107 19.1776 23.8398 23.0584 -8548.5313 -1531.5721 -901.1689 76.5687 712.8606 174.1307 -67.9841 -23.1995 -116.1041 -1646.0435 -1909.1214 -385.0724 -13.1840 108.6231 62.5059 0 -1005.9611131 5.482E-9 8.235E-6 11.8770843,-0.6606521,-11.2164321,10.8736898,28.4565742,5.6377966 C01 [X(C15H19N5O2)] -2.1148996 2.7615065 0.843631 @ 0.000003340 -0.000009230 -0.000013891 0.000008000 -0.000000276 0.000024741 -0.000001103 0.000003870 0.000011243 -0.000010023 0.000002046 -0.000005123 0.000013195 0.000009436 0.000005425 0.000014864 -0.000006846 0.000011432 -0.000004012 -0.000002118 0.000003118 -0.000002126 -0.000001469 -0.000004535 0.000003146 0.000000734 -0.000003961 0.000002123 -0.000002854 -0.000001281 -0.000000449 0.000000166 -0.000007090 0.000006400 -0.000000327 0.000003713 -0.000009924 0.000011127 0.000014545 -0.000019824 0.000002052 0.000001947 -0.000006094 -0.000012695 -0.000040493 -0.000025339 -0.000026443 -0.000008104 -0.000001224 0.000001767 -0.000005022 -0.000001272 0.000000078 0.000002736 0.000005233 0.000000138 0.000006412 0.000001186 -0.000000686 0.000000034 -0.000003427 0.000008313 -0.000000423 0.000003960 0.000003991 -0.000000801 -0.000001244 0.000002854 -0.000000021 -0.000000659 0.000007050 -0.000001427 -0.000001880 -0.000001716 -0.000004178 -0.000002693 -0.000001316 -0.000006120 -0.000002362 0.000001973 -0.000009511 -0.000001317 -0.000000073 -0.000010078 0.000002435 0.000006667 -0.000009920 0.000010441 -0.000007993 0.000009385 0.000009406 -0.000000240 0.000005526 -0.000002901 -0.000009367 0.000005701 0.000006898 -0.000006999 0.000006966 -0.000000156 -0.000004745 -0.000001426 -0.000002475 0.000005207 -0.000005450 -0.000000686 -0.000002059 0.000002392 0.000001408 0.000007192 -0.000000434 0.000010811 0.000001077 0.000001302 -0.000004081 0.000007325 0.000016567 0.000002106 0.000009583 0.000000443 0.000000318 0.000004802 0.000005658 282.1927999999998 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000262676 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1927999999998 0 1 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30941.inp" -scrdir="/scratch/" chk=000262676-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 000262676 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000053 0.136727 0.026986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.433525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.1832034641 258 604 258 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1927999999998 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417628 0.000000 5.566465 2.325980 0.000000 4.071895 5.848382 6.444494 0.000000 2.342552 6.977576 6.845695 2.396624 0.000000 4.681481 8.139645 8.545886 2.372699 2.339633 0.000000 11.140441 6.482594 6.543780 10.560195 11.797978 12.821547 0.000000 2.861609 3.695717 3.013674 3.821722 3.860634 5.678105 8.448872 0.000000 3.568615 3.067886 2.547013 4.575652 4.670069 6.426140 8.709218 1.551494 0.000000 2.414772 4.584223 4.438369 2.402623 2.497790 4.165810 9.444597 1.513930 2.539953 0.000000 4.684401 2.872690 1.479163 6.045949 6.115777 7.948367 8.015631 2.593614 1.547319 3.931064 0.000000 3.646040 4.552569 5.041124 1.413696 2.846102 3.679494 9.361578 2.543818 3.340428 1.380637 4.733890 0.000000 1.271758 5.954935 5.539149 2.800666 1.421074 3.646538 10.784360 2.568795 3.432362 1.494990 4.793432 2.488308 0.000000 4.992181 3.694877 4.745101 2.466785 4.348925 4.833620 8.293198 3.104023 3.655365 2.583984 4.783886 1.512142 3.930880 0.000000 6.337322 1.279821 1.384584 6.335888 7.211996 8.604281 5.758330 3.540215 3.147677 4.725757 2.521979 4.949194 6.046103 4.247146 0.000000 3.533070 6.901109 7.179187 1.394779 1.325816 1.384998 11.669820 4.293602 5.083285 2.782226 6.590578 2.438309 2.375921 3.772195 7.295280 0.000000 7.432027 2.431364 2.457906 7.235835 8.251997 9.545678 4.258801 4.611294 4.536667 5.761763 3.859492 5.876446 7.117748 4.997375 1.501362 8.266973 0.000000 8.581565 2.863643 3.718098 7.831768 9.154202 10.195648 3.730113 5.721724 5.570733 6.698065 5.004700 6.560039 8.132081 5.425319 2.501705 8.995647 1.420440 0.000000 7.625254 3.718674 2.952995 7.826808 8.624602 10.046982 3.732126 4.971361 5.185081 6.198149 4.419343 6.472083 7.441020 5.761072 2.584040 8.752547 1.421520 2.435684 0.000000 9.720266 4.259997 4.901680 8.884624 10.264691 11.234889 2.451997 6.882212 6.879796 7.837902 6.276314 7.657334 9.267869 6.476853 3.808881 10.069767 2.462407 1.402692 2.819501 0.000000 8.880995 4.881388 4.348782 8.877562 9.790269 11.096453 2.450715 6.267521 6.570630 7.410913 5.819977 7.579398 8.662455 6.759874 3.865726 9.849306 2.464105 2.818129 1.405803 2.452634 0.000000 9.877738 5.120885 5.177604 9.388045 10.578707 11.678236 1.392423 7.140421 7.333496 8.177258 6.642724 8.139214 9.529651 7.101387 4.366125 10.486176 2.866389 2.456384 2.458321 1.427783 1.426674 0.000000 3.831670 3.224472 2.644309 4.126237 4.603497 6.187914 7.405063 1.105134 2.183744 2.169253 2.806535 2.756590 3.431323 2.831974 2.903586 4.834282 3.734713 4.830414 4.038746 5.908936 5.275789 6.120070 0.000000 2.423905 4.552562 3.329504 4.505677 3.994489 6.065053 8.804986 1.105866 2.178832 2.125708 2.852985 3.381308 2.600268 4.118117 4.161867 4.703388 5.125074 6.369770 5.223057 7.456243 6.496895 7.533762 1.789759 0.000000 4.273888 2.504473 2.903758 4.305313 4.883767 6.302595 8.638896 2.187131 1.103078 2.767954 2.168754 3.106763 3.855295 3.110303 3.026047 5.027328 4.455018 5.251445 5.357206 6.610417 6.696438 7.260707 2.559364 3.091447 0.000000 3.123641 4.049389 3.459555 4.751382 4.399667 6.277403 9.785517 2.178925 1.106787 2.786529 2.160421 3.734391 3.207629 4.354536 4.189780 4.991635 5.602194 6.637552 6.212952 7.959760 7.608564 8.408965 3.090287 2.486424 1.785278 0.000000 4.502324 3.931399 2.084285 6.594678 6.284927 8.315680 8.487417 2.932689 2.185210 4.306122 1.105756 5.331594 4.896784 5.594962 3.383416 6.953809 4.533617 5.793420 4.803513 6.973236 6.172902 7.156703 3.279646 2.758542 3.076457 2.427944 0.000000 5.442697 2.929275 2.121512 6.635104 6.784874 8.520571 8.406962 3.525979 2.169786 4.702876 1.108145 5.380252 5.536101 5.329402 2.860072 7.207039 4.242963 5.196044 4.997323 6.512907 6.358220 7.033798 3.772508 3.874507 2.413026 2.524761 1.789942 0.000000 5.930184 3.224511 1.019746 7.154302 7.397521 9.199771 6.243242 3.555777 3.330537 5.044985 2.152242 5.752784 6.043923 5.516180 2.076092 7.821482 2.590033 3.956451 2.586220 4.937845 3.922017 4.943872 3.127092 3.597022 3.852601 4.147809 2.277169 2.819913 0.000000 5.091745 6.140390 7.037116 1.021333 3.310806 2.580670 10.692506 4.638107 5.305068 3.317749 6.738837 2.101059 3.821082 2.580090 6.745666 2.111859 7.560534 7.986483 8.228724 8.984247 9.198628 9.570489 4.797331 5.409029 4.868768 5.553476 7.384307 7.261199 7.786783 0.000000 5.542926 4.199863 5.153735 2.911326 4.837631 5.158988 7.816290 3.645380 4.457962 3.189767 5.442466 2.171967 4.486250 1.107724 4.566803 4.198811 5.003238 5.355358 5.600940 6.217278 6.427552 6.728485 3.116947 4.539149 4.038462 5.236789 6.201094 6.086958 5.795952 2.884208 0.000000 5.722035 4.061055 5.495983 2.643286 4.795717 4.858669 8.851104 4.031718 4.307413 3.393249 5.458793 2.171747 4.599435 1.107326 4.863288 4.006343 5.634521 5.846665 6.552876 6.899349 7.508732 7.686385 3.859472 5.080060 3.546307 4.904850 6.350100 5.828298 6.346425 2.395765 1.788014 0.000000 5.111724 2.602481 3.758670 3.389733 4.942904 5.752515 7.587050 2.732105 3.000261 2.770237 3.905998 2.176214 4.240191 1.100180 3.176311 4.587781 4.021270 4.497607 4.900188 5.651683 5.977457 6.325634 2.318101 3.805190 2.389955 3.871150 4.805882 4.403653 4.580352 3.620672 1.785676 1.775123 0.000000 8.682536 2.504847 3.994370 7.641000 9.102340 10.009885 4.625792 5.842938 5.503710 6.696099 5.065408 6.429237 8.152585 5.205854 2.653256 8.855990 2.159465 1.095180 3.419224 2.177881 3.913010 3.454930 5.057695 6.622250 4.986861 6.527280 5.984339 5.083917 4.458762 7.716402 5.270015 5.435841 4.270405 0.000000 6.951686 4.078895 2.694969 7.649848 8.155998 9.755601 4.599032 4.498641 4.840506 5.807340 4.047465 6.290988 6.910376 5.829435 2.843875 8.431751 2.195716 3.441347 1.097454 3.915955 2.150649 3.437861 3.653793 4.537927 5.232022 5.790425 4.210297 4.782839 2.069747 8.170128 5.711995 6.734347 5.020899 4.338036 0.000000 10.623996 4.908491 5.852990 9.489482 11.029593 11.844012 2.692324 7.774132 7.716371 8.639274 7.168359 8.330419 10.100175 7.043274 4.672162 10.736735 3.452880 2.170525 3.916459 1.096964 3.448634 2.187891 6.813238 8.418778 7.333755 8.788597 7.926961 7.312143 5.962404 9.487312 6.763440 7.325104 6.267519 2.513638 5.012839 0.000000 9.219050 5.844969 5.016633 9.466909 10.224614 11.598351 2.691988 6.780896 7.217945 7.932706 6.447465 8.192883 9.086548 7.491165 4.753201 10.356202 3.454159 3.914789 2.172202 3.449055 1.096816 2.187561 5.809061 6.855666 7.467177 8.213936 6.644016 7.067373 4.423538 9.834338 7.092577 8.312870 6.775205 5.009540 2.467261 4.359168 0.000000 4.739919 8.917956 9.152086 3.276467 2.491527 1.017091 13.633937 6.209625 6.953233 4.730083 8.462376 4.477877 3.908879 5.739640 9.329273 2.046288 10.307841 11.032999 10.751774 12.087492 11.827002 12.481628 6.815846 6.451127 6.937947 6.676382 8.722753 9.042179 9.763693 3.588140 6.079646 5.820440 6.607192 10.877281 10.382457 12.735584 12.282001 0.000000 5.603968 8.404783 9.038525 2.620235 3.279601 1.015926 12.941539 6.284224 7.012910 4.779681 8.533095 4.029105 4.495200 4.931652 8.951266 2.125818 9.824901 10.350114 10.380833 11.341258 11.366305 11.841665 6.675408 6.779590 6.759864 6.957503 8.993626 9.073186 9.729009 2.415086 5.162974 4.783814 5.935322 10.112449 10.181339 11.872658 11.903203 1.760970 0.000000 11.416581 7.192861 6.983419 11.049902 12.161365 13.254630 1.015856 8.829736 9.188699 9.853315 8.461404 9.852787 11.128259 8.878064 6.353239 12.096512 4.860506 4.555625 4.065482 3.376561 2.668638 2.104025 7.787174 9.075354 9.221702 10.246352 8.823805 8.925631 6.556289 11.229776 8.355459 9.514187 8.203884 5.519326 4.755241 3.705409 2.476996 14.030283 13.409131 0.000000 11.888103 6.904129 7.237953 11.046808 12.430105 13.329790 1.015874 9.145021 9.345328 10.079945 8.689047 9.889081 11.464312 8.720069 6.326997 12.217911 4.858057 4.060945 4.556120 2.667209 3.374314 2.102439 8.099217 9.581361 9.174345 10.431697 9.237199 9.004369 7.026852 11.098081 8.233795 9.173569 8.032353 4.788820 5.496014 2.474273 3.704854 14.179884 13.386092 1.743373 0.000000 C15H19N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1927999999998 AuxInfo=1/0/N:14,9,8,18,19,20,21,11,12,17,22,10,15,13,16,7,6,3,4,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.1,22.1/rA:41O1O1NNN2NNCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s3s9;s4s10;s1s5s10;s12;s2s3;s4s5s6;s15;s17;s17;s18;s19;s7s20s21;s8;s8;s9;s9;s11;s11;s3;s4;s14;s14;s14;s18;s19;s20;s21;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5721003 0.1074194 0.1002224 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= 14535 NPrTT= 74439 LenC2= 11941 LenP2D= 37402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1005.44373722385 -1004.38277180433 1.060965419522 -1005.42707527866 -1.044303474333 -1005.68275269606 -0.255677417397 -1005.87664002595 -0.193887329891 -1005.95207161321 -0.075431587254 -1005.95822437066 -0.006152757453 -1005.96054480796 -0.002320437301 -1005.96080530285 -0.000260494890 -1005.96082995743 -0.000024654578 -1005.96109250184 -0.000262544414 -1005.96108178432 0.000010717521 -1005.96109361883 -0.000011834506 -1005.96109393634 -0.000000317515 -1005.96109402121 -0.000000084870 -1005.96109402649 -0.000000005278 -1005.96109402718 -0.000000000693 -1005.96109402728 -0.000000000096 -1005.96109402732 -0.000000000042 -1005.96109403 19 1.001089338742e+03 -5.729084211167e+03 2.030850574934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863195. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.67D+02 1.22D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.25D+02 2.70D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.06D-01 8.34D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.00D-04 2.72D-03. 83 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.24D-08 2.29D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.09D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.45D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.518 -29.178 201.532 -19.488 -23.990 161.722 426.004 -75.420 434.190 -52.997 -103.250 344.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3726.500S Wed Mar 7 09:18:43 2018 -18.71771 -18.69765 -14.05624 -14.02634 -14.02079 -14.01709 -13.96926 -10.01915 -9.98955 -9.96704 -9.96250 -9.95890 -9.92592 -9.91648 -9.90929 -9.90842 -9.90641 -9.90586 -9.90100 -9.89983 -9.87980 -9.87813 -0.93462 -0.92896 -0.89802 -0.85272 -0.84384 -0.83148 -0.79810 -0.76925 -0.73163 -0.69544 -0.68117 -0.67513 -0.65206 -0.61780 -0.58840 -0.57174 -0.56473 -0.55844 -0.53938 -0.51844 -0.50196 -0.48915 -0.48417 -0.48230 -0.47081 -0.45844 -0.45374 -0.41797 -0.40821 -0.40046 -0.39858 -0.38949 -0.38004 -0.37792 -0.37139 -0.36695 -0.35772 -0.35176 -0.35096 -0.34030 -0.33279 -0.32642 -0.31764 -0.31208 -0.30395 -0.29931 -0.29626 -0.28027 -0.27506 -0.27022 -0.23149 -0.20986 -0.20362 -0.20220 -0.19149 -0.18306 -0.18104 -0.16706 -0.05486 -0.04101 -0.03954 -0.02031 0.02339 0.02465 0.04677 0.05537 0.06388 0.08920 0.09271 0.09545 0.09555 0.09834 0.10261 0.11316 0.13233 0.13418 0.13728 0.14433 0.14846 0.15062 0.15620 0.16231 0.16480 0.16963 0.17719 0.18116 0.18755 0.20089 0.20138 0.21025 0.21309 0.21580 0.22311 0.22528 0.24300 0.24904 0.25639 0.26325 0.26631 0.26987 0.27533 0.27777 0.28244 0.28953 0.29934 0.30277 0.30863 0.31492 0.31736 0.32098 0.32902 0.33260 0.33635 0.34674 0.35694 0.36067 0.36562 0.36935 0.37341 0.38404 0.38654 0.38900 0.39137 0.39562 0.40283 0.41057 0.41280 0.41467 0.42041 0.42506 0.43172 0.44219 0.44382 0.45854 0.46385 0.47474 0.48305 0.48793 0.49667 0.50031 0.50766 0.52230 0.53168 0.53660 0.54349 0.55713 0.56707 0.57126 0.58667 0.59490 0.61988 0.62233 0.62876 0.63708 0.65809 0.67058 0.68215 0.69930 0.70425 0.72383 0.74001 0.74461 0.75476 0.77931 0.78355 0.78964 0.80262 0.82288 0.83974 0.85118 0.86306 0.87212 0.87897 0.89102 0.89937 0.91013 0.91798 0.92065 0.93775 0.94869 0.95900 0.96916 0.97982 1.00507 1.01848 1.04103 1.05303 1.05970 1.06763 1.08164 1.10428 1.12450 1.12985 1.13542 1.14206 1.15691 1.18645 1.19868 1.21333 1.22961 1.25802 1.28313 1.29709 1.32317 1.34602 1.36150 1.40430 1.42982 1.44375 1.46147 1.48563 1.49398 1.75603 1.77984 22.28109 22.36381 22.43562 22.50579 22.55264 22.57230 22.57693 22.58665 22.63463 22.66069 22.67157 22.70230 22.71177 22.74371 22.77913 31.43337 31.47999 31.48737 31.51307 31.55526 41.60067 41.61148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257491 -0.310482 -0.389468 -0.431686 -0.042590 -0.631051 -0.688804 -0.512426 -0.414202 0.108744 -0.388922 0.300430 -0.039205 -0.820845 0.160514 0.136692 0.291043 -0.351416 -0.340813 -0.416279 -0.431579 0.503454 0.211437 0.236692 0.251232 0.239689 0.206980 0.241161 0.303035 0.301039 0.245669 0.218865 0.315193 0.270025 0.209520 0.219701 0.219328 0.352102 0.306194 0.308952 0.309571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N N C C C C C C C C C C C C C C C -0.257491 -0.310482 -0.086433 -0.130647 -0.042590 0.027244 -0.070282 -0.064297 0.076718 0.108744 0.059219 0.300430 -0.039205 -0.041118 0.160514 0.136692 0.291043 -0.081391 -0.131293 -0.196578 -0.212252 0.503454 0.00000 2.12170490e+00 -2.88256008e+00 7.53226609e-03 2.76518401e+02 -2.91780168e+01 2.01532225e+02 -1.94882322e+01 -2.39903339e+01 1.61722076e+02 -4.6905 -0.0006 -0.0004 0.0006 2.8227 6.8540 9.6725 16.6273 23.2232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9440 16.2051 23.1631 43.3514 48.6333 52.0873 80.2573 100.2442 112.7757 144.7373 171.3697 188.6428 190.3753 211.1955 213.1265 260.4812 276.5715 302.2150 312.1258 317.3005 357.5865 368.1127 388.1592 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