Gaussian 09 GINC-KIMIK2022 CBGUSER 000036315 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.2102999999998 0 1 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18991.inp" -scrdir="/scratch/" chk=000036315.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036315 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 16 16 16 16 14 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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 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 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 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 12 36 11 13 14 11 14 17 13 14 31 21 24 25 9 10 11 13 12 26 27 16 28 29 15 30 32 33 34 20 35 18 19 22 37 23 38 39 40 22 23 41 42 43 44 45 46 47 48 1.4248 0.9724 1.2327 1.2293 1.2339 1.4131 1.4175 1.4473 1.3854 1.3973 1.0162 1.4104 1.4493 1.4495 1.5373 1.5391 1.529 1.518 1.5248 1.099 1.0968 1.4928 1.0983 1.0975 1.5229 1.0923 1.0957 1.0955 1.0942 1.3377 1.0851 1.3895 1.3895 1.395 1.0842 1.3949 1.084 1.0846 1.0843 1.395 1.3947 1.0863 1.0864 1.096 1.0949 1.0959 1.095 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 11 11 14 13 13 14 21 21 24 9 9 9 10 10 11 8 8 8 12 12 26 8 8 8 16 16 28 2 2 5 1 1 1 9 9 15 3 3 6 4 4 5 12 12 12 32 32 33 10 10 20 5 5 18 17 17 22 17 17 23 16 16 39 7 7 22 18 18 21 19 19 21 7 7 7 43 43 44 7 7 7 46 46 47 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 36 14 17 17 14 31 31 24 25 25 10 11 13 11 13 13 12 26 27 26 27 27 16 28 29 28 29 29 5 8 8 9 15 30 15 30 30 6 8 8 5 6 6 32 33 34 33 34 34 20 35 35 18 19 19 22 37 37 23 38 38 39 40 40 22 23 23 21 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 107.6442 122.7807 117.8994 119.1808 127.6383 116.1466 116.1524 120.4268 120.4108 119.1592 108.7659 110.1367 109.3818 108.0943 108.2364 112.1429 111.7631 109.4179 111.6417 109.218 107.9565 106.6875 110.8075 110.12 111.1638 111.1795 107.8227 105.6137 124.7502 121.1262 114.1208 109.3556 108.8392 107.318 110.7212 112.5231 107.9631 122.8393 123.5604 113.4695 125.557 119.5212 114.897 111.0237 110.4707 111.3791 106.5453 108.805 108.4588 123.6953 118.8784 117.3026 119.6055 119.6137 120.7807 119.603 123.162 117.1572 119.6081 123.6784 116.5254 120.431 121.5791 117.9897 119.9908 120.0135 119.9956 120.0058 118.1833 121.7964 120.0067 118.1793 121.79 111.4774 110.758 111.1536 109.1352 106.6824 107.4637 110.7636 111.112 111.5021 107.4945 109.1527 106.6451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 36 36 36 14 14 17 17 11 11 17 17 11 11 14 14 14 14 31 31 13 13 31 31 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 10 10 10 11 11 11 13 13 13 9 9 9 11 11 11 13 13 13 9 9 10 10 13 13 9 9 10 10 11 11 8 8 8 26 26 26 27 27 27 8 8 28 28 29 29 1 1 1 9 9 9 30 30 30 10 10 35 35 5 5 19 19 5 5 18 18 17 17 37 37 17 17 38 38 7 7 23 23 7 7 22 22 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 9 15 30 2 8 2 8 4 6 4 6 18 19 18 19 3 8 3 8 4 5 4 5 22 23 22 23 43 44 45 43 44 45 46 47 48 46 47 48 12 26 27 12 26 27 12 26 27 16 28 29 16 28 29 16 28 29 2 5 2 5 2 5 3 6 3 6 3 6 1 15 30 1 15 30 1 15 30 20 35 20 35 20 35 32 33 34 32 33 34 32 33 34 39 40 39 40 22 37 22 37 23 38 23 38 21 41 21 41 21 42 21 42 18 41 18 41 19 42 19 42 -179.9253 -58.8544 57.7432 155.7073 -23.6931 -19.9644 160.6352 173.0958 -5.075 -11.2856 170.5436 -30.006 150.0934 154.1617 -25.7389 -176.5838 7.4422 6.4283 -169.5457 -164.013 14.2768 12.9747 -168.7354 29.9988 -149.965 -150.6546 29.3817 42.2225 -79.5025 161.1053 -137.1323 101.1427 -18.2495 -79.6703 160.9223 42.0978 99.6846 -19.7228 -138.5473 179.9489 58.849 -59.0181 -61.7596 177.1405 59.2733 61.9216 -59.1782 -177.0454 64.2829 -59.1414 -175.834 -55.2893 -178.7136 64.5938 -176.9679 59.6078 -57.0848 -13.7629 165.6615 104.9408 -75.6348 -135.8242 43.6003 25.9694 -158.0899 -92.3884 83.5523 148.46 -35.5993 -58.5949 -178.5166 60.5639 62.6209 -57.3009 -178.2203 178.256 58.3343 -62.5851 -120.9694 63.188 1.8428 -173.9997 117.1689 -58.6737 -59.0431 58.9342 179.5365 61.1874 179.1646 -60.233 -175.2273 -57.25 63.3523 -177.991 2.168 -2.0878 178.0713 -179.9068 -3.2076 -0.0075 176.6917 179.9133 -5.249 0.0139 174.8517 0.0008 178.64 -176.8939 1.7453 -0.0136 178.2376 -175.2133 3.038 -179.9643 1.4469 -0.0006 -178.5894 179.9708 1.7843 0.0071 -178.1794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16230 LenP2D= 50240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.21D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00233 0.00363 0.00402 0.00467 0.00530 0.00695 0.00843 0.01038 0.01165 0.01216 0.01309 0.01366 0.01458 0.01606 0.01707 0.01805 0.01859 0.01972 0.02141 0.02156 0.02161 0.02177 0.02191 0.02208 0.02227 0.02596 0.02916 0.02918 0.03671 0.03991 0.04028 0.04205 0.04554 0.04882 0.05055 0.05398 0.05509 0.05568 0.05655 0.06559 0.07238 0.07267 0.07515 0.07537 0.07635 0.08227 0.08560 0.09525 0.12521 0.13082 0.15067 0.15637 0.15772 0.15921 0.15977 0.15987 0.15992 0.15997 0.16000 0.16000 0.16000 0.16003 0.16006 0.16009 0.16027 0.16055 0.16078 0.16261 0.16535 0.17627 0.18212 0.20091 0.21877 0.22007 0.22511 0.23046 0.23762 0.23944 0.24234 0.24592 0.24711 0.24836 0.24999 0.25011 0.25157 0.26158 0.26299 0.27516 0.27928 0.29051 0.29911 0.30241 0.31166 0.33206 0.33702 0.33889 0.33967 0.34025 0.34083 0.34133 0.34141 0.34157 0.34168 0.34244 0.34266 0.34410 0.34495 0.34714 0.35240 0.35308 0.35375 0.35459 0.35497 0.35511 0.35528 0.38285 0.38380 0.39100 0.40663 0.40870 0.41746 0.42263 0.42758 0.43627 0.44794 0.45126 0.45734 0.46467 0.46590 0.47066 0.47356 0.49186 0.53142 0.57985 0.87830 0.89834 0.90457 RFO step: Lambda=-1.30086962D-07. 1 2 3 0.00161577 0.00000139 0.00000000 0.00000104 0.00000045 0.00000045 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 R43 R44 R45 R46 R47 R48 R49 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.81137 1.86995 2.38054 2.37842 2.37419 2.69297 2.68356 2.75642 2.64209 2.65756 1.93697 2.64178 2.77312 2.77317 2.93941 3.01008 2.90196 2.90028 2.91151 2.08943 2.08463 2.86087 2.08959 2.09860 2.90183 2.09586 2.08729 2.09182 2.08972 2.56386 2.07580 2.66501 2.66494 2.65504 2.06987 2.65521 2.06858 2.07087 2.07420 2.70710 2.70710 2.06574 2.06576 2.09638 2.09648 2.08127 2.09654 2.08126 2.09631 1.90853 2.15943 2.06786 2.05232 2.24024 2.03950 2.00179 2.09496 2.09514 2.09308 1.91911 1.92639 1.90521 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0.00019 0.00021 0.00005 0.00007 0.00006 0.00014 0.00003 0.00011 0.00005 -0.00007 0.00003 -0.00009 0.00003 -0.00005 0.00004 -0.00004 -0.00008 0.00004 -0.00010 0.00002 2.81142 1.86999 2.38048 2.37841 2.37416 2.69299 2.68350 2.75644 2.64221 2.65768 1.93698 2.64174 2.77312 2.77317 2.93918 3.01008 2.90209 2.90027 2.91149 2.08946 2.08465 2.86092 2.08961 2.09858 2.90187 2.09581 2.08730 2.09178 2.08972 2.56386 2.07581 2.66500 2.66494 2.65504 2.06986 2.65520 2.06859 2.07087 2.07421 2.70713 2.70712 2.06575 2.06577 2.09639 2.09650 2.08126 2.09654 2.08124 2.09632 1.90863 2.15948 2.06783 2.05222 2.24023 2.03955 2.00170 2.09485 2.09509 2.09324 1.91936 1.92644 1.90512 1.88368 1.82463 2.00120 1.98497 1.86392 1.90387 1.92239 1.89509 1.89154 2.00655 1.86302 1.88378 1.92125 1.91439 1.86939 2.10300 2.10855 2.06931 1.84705 1.94129 1.88989 1.95893 1.90011 1.92373 2.10225 2.14745 2.02940 2.15583 2.10849 2.01886 1.92465 1.94534 1.92912 1.89484 1.89212 1.87618 2.15936 2.03617 2.08753 2.09126 2.10669 2.08520 2.10517 2.09098 2.08701 2.10315 2.09136 2.08855 2.11907 2.12582 2.03829 2.11545 2.11530 2.05243 2.10922 2.07040 2.10357 2.11117 2.06950 2.10251 1.95142 1.95240 1.91043 1.88309 1.88197 1.88188 1.95187 1.91011 1.95206 1.88215 1.88306 1.88195 -3.13882 -1.00691 1.10940 2.97803 -0.23625 -0.06939 2.99952 -3.07474 0.06285 -0.02654 3.11105 -1.17246 1.96094 2.05749 -1.09230 -3.10204 0.13356 -0.02720 -3.07478 3.12693 -0.01078 0.05087 -3.08683 0.00319 -3.13925 -3.14080 -0.00005 1.05107 -1.06323 3.13525 -2.08814 2.08075 -0.00395 -1.05546 -3.13994 1.05889 2.08375 -0.00074 -2.08509 -2.87524 1.28367 -0.75713 -0.79884 -2.92311 1.31928 1.41571 -0.70856 -2.74936 1.00096 -1.13499 -3.13951 -1.10146 3.04576 1.04125 3.04408 0.90812 -1.09639 -0.71790 2.49662 1.38008 -1.68859 -2.87789 0.33663 0.78401 -2.45427 -1.26890 1.77601 2.95532 -0.28295 -0.65162 -2.77220 1.37643 1.43984 -0.68074 -2.81530 -2.77461 1.38799 -0.74657 -2.23487 0.92393 -0.13058 3.02821 1.92210 -1.20229 -0.96847 1.13742 -3.06039 1.09722 -3.08007 -0.99469 -3.06486 -0.95897 1.12641 -3.10464 0.03313 0.01927 -3.12614 3.13023 -0.00313 -0.00326 -3.13663 -3.13659 0.02223 -0.00316 -3.12753 0.00507 -3.13837 3.13846 -0.00499 0.00783 -3.13069 3.13223 -0.00630 3.14028 0.00058 -0.00050 -3.14020 3.13649 -0.00823 -0.00592 3.13255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000016 0.008853 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344889e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 12 36 11 13 14 11 14 17 13 14 31 21 24 25 9 10 11 13 12 26 27 16 28 29 15 30 32 33 34 20 35 18 19 22 37 23 38 39 40 22 23 41 42 43 44 45 46 47 48 1.4877 0.9895 1.2597 1.2586 1.2564 1.4251 1.4201 1.4586 1.3981 1.4063 1.025 1.398 1.4675 1.4675 1.5555 1.5929 1.5357 1.5348 1.5407 1.1057 1.1031 1.5139 1.1058 1.1105 1.5356 1.1091 1.1045 1.1069 1.1058 1.3567 1.0985 1.4103 1.4102 1.405 1.0953 1.4051 1.0946 1.0959 1.0976 1.4325 1.4325 1.0931 1.0932 1.1094 1.1094 1.1014 1.1094 1.1014 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 11 11 14 13 13 14 21 21 24 9 9 9 10 10 11 8 8 8 12 12 26 8 8 8 16 16 28 2 2 5 1 1 1 9 9 15 3 3 6 4 4 5 12 12 12 32 32 33 10 10 20 5 5 18 17 17 22 17 17 23 16 16 39 7 7 22 18 18 21 19 19 21 7 7 7 43 43 44 7 7 7 46 46 47 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 36 14 17 17 14 31 31 24 25 25 10 11 13 11 13 13 12 26 27 26 27 27 16 28 29 28 29 29 5 8 8 9 15 30 15 30 30 6 8 8 5 6 6 32 33 34 33 34 34 20 35 35 18 19 19 22 37 37 23 38 38 39 40 40 22 23 23 21 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.3508 123.7262 118.4794 117.5892 128.3564 116.8546 114.694 120.0326 120.0425 119.9248 109.9567 110.3738 109.1606 107.9324 104.5491 114.6608 113.741 106.8063 109.0648 110.154 108.5692 108.3763 114.9629 106.7414 107.9283 110.085 109.6914 107.1077 120.4915 120.811 118.5655 105.8347 111.2198 108.2869 112.2427 108.8678 110.2158 120.4532 123.0315 116.2781 123.5211 120.8044 115.674 110.2845 111.455 110.5336 108.5598 108.4119 107.4927 123.7186 116.6641 119.61 119.8217 120.7062 119.4706 120.618 119.8078 119.5725 120.5032 119.8285 119.661 121.4113 121.8023 116.7861 121.2085 121.1975 117.594 120.8512 118.621 120.5277 120.9614 118.5726 120.4658 111.8007 111.8641 109.4565 107.8976 107.8306 107.8291 111.8332 109.4411 111.8363 107.846 107.8951 107.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 36 36 36 14 14 17 17 11 11 17 17 11 11 14 14 14 14 31 31 13 13 31 31 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 10 10 10 11 11 11 13 13 13 9 9 9 11 11 11 13 13 13 9 9 10 10 13 13 9 9 10 10 11 11 8 8 8 26 26 26 27 27 27 8 8 28 28 29 29 1 1 1 9 9 9 30 30 30 10 10 35 35 5 5 19 19 5 5 18 18 17 17 37 37 17 17 38 38 7 7 23 23 7 7 22 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 9 15 30 2 8 2 8 4 6 4 6 18 19 18 19 3 8 3 8 4 5 4 5 22 23 22 23 43 44 45 43 44 45 46 47 48 46 47 48 12 26 27 12 26 27 12 26 27 16 28 29 16 28 29 16 28 29 2 5 2 5 2 5 3 6 3 6 3 6 1 15 30 1 15 30 1 15 30 20 35 20 35 20 35 32 33 34 32 33 34 32 33 34 39 40 39 40 22 37 22 37 23 38 23 38 21 41 21 41 21 42 21 42 18 41 18 41 19 42 19 -179.8111 -57.6566 63.5896 170.642 -13.5003 -4.0196 171.8382 -176.2255 3.5394 -1.5198 178.2451 -67.1029 112.4357 117.9059 -62.5556 -177.8234 7.6043 -1.5851 -176.1574 179.2241 -0.5477 2.9178 -176.854 0.1964 -179.8513 -179.9618 -0.0095 60.1636 -60.9772 179.5741 -119.6784 119.1809 -0.2679 -60.5236 -179.9637 60.6174 119.3184 -0.1217 -119.5407 -164.7958 73.4663 -43.4582 -45.8308 -167.5687 75.5068 81.0558 -40.6821 -157.6066 57.2633 -65.1211 -179.9675 -63.188 174.4277 59.5812 174.3277 51.9434 -62.903 -41.1159 143.04 79.0734 -96.7706 -164.8793 19.2767 44.9766 -140.6048 -72.635 101.7836 169.3843 -16.1971 -37.3838 -158.8814 78.8223 82.4768 -39.0208 -161.3172 -158.9973 79.5051 -42.7912 -128.1283 52.8606 -7.5626 173.4264 110.0526 -68.9584 -55.5283 65.1262 -175.3967 62.8331 -176.5125 -57.0354 -175.6389 -54.9844 64.4927 -177.8746 1.9038 1.1088 -179.1127 179.3634 -0.1672 -0.1808 -179.7115 -179.7242 1.2615 -0.1841 -179.1983 0.2872 -179.8235 179.819 -0.2918 0.4457 -179.3717 179.4616 -0.3558 179.9233 0.0361 -0.0307 -179.9178 179.7125 -0.4735 -0.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846231 0.000000 2.344933 4.535552 0.000000 5.583377 4.682196 4.565369 0.000000 4.382792 2.345677 4.079318 2.359181 0.000000 3.558587 3.939224 2.297259 2.274655 2.372642 0.000000 9.528702 6.242166 9.704751 6.274806 5.636722 7.792938 0.000000 2.904358 2.409556 2.424571 4.055670 2.469902 2.428746 7.857552 0.000000 2.407379 2.739259 2.795223 5.525451 3.781611 3.714000 8.841601 1.537348 0.000000 4.309883 3.322903 3.238666 4.366769 3.089780 3.137532 8.078893 1.539078 2.500911 0.000000 3.537746 1.232723 3.636199 3.632791 1.413078 2.774071 6.421008 1.528971 2.513883 2.483594 0.000000 1.424835 2.958050 3.109505 5.915347 4.199960 4.077411 9.049721 2.535139 1.524846 3.873672 3.009060 0.000000 2.574797 3.566155 1.229250 3.570877 2.861619 1.385396 8.496111 1.518012 2.493340 2.476971 2.528195 2.990128 0.000000 4.466401 3.599892 3.607425 1.233866 1.417468 1.397330 6.447334 2.862152 4.305083 3.392792 2.484944 4.702198 2.497241 0.000000 2.398061 4.116708 4.213877 7.436701 5.675100 5.542867 10.248250 3.881965 2.507510 5.007507 4.407978 1.522888 4.365912 6.222466 0.000000 5.192331 3.226930 4.588306 5.312756 3.647598 4.434463 7.761645 2.495872 2.979414 1.492765 2.867547 4.375988 3.810233 4.377807 5.295965 0.000000 5.614280 2.833250 5.521480 2.861101 1.447345 3.703349 4.189378 3.784644 4.963382 4.218353 2.450631 5.298028 4.307795 2.470744 6.695697 4.392902 0.000000 6.275130 2.778955 6.357849 4.152470 2.452027 4.814078 3.705313 4.255480 5.209550 4.480319 2.866708 5.654237 5.153343 3.696243 6.892999 4.174982 1.389467 0.000000 6.418870 4.072116 6.287825 2.731001 2.452176 4.215704 3.705297 4.918169 6.147228 5.402186 3.667072 6.318332 5.122752 2.877266 7.745453 5.717777 1.389521 2.416085 0.000000 5.972959 4.293221 5.387350 6.597091 4.981776 5.608977 8.809915 3.562881 3.606868 2.496721 4.112811 5.054136 4.826916 5.676933 5.663430 1.337745 5.684721 5.319983 7.020305 0.000000 8.180641 4.963028 8.295692 4.995170 4.226279 6.401636 1.410443 6.469789 7.498768 6.735384 5.045005 7.736845 7.085892 5.070307 8.991444 6.522153 2.778935 2.416202 2.415987 7.644905 0.000000 7.558631 4.005257 7.723223 5.063911 3.729778 6.070133 2.429442 5.649363 6.556262 5.822177 4.238410 6.921887 6.513846 4.846328 8.097901 5.392729 2.406546 1.394957 2.789716 6.434511 1.394951 0.000000 7.678308 4.990044 7.665659 3.982426 3.729883 5.607470 2.429535 6.163918 7.323399 6.558013 4.815903 7.474080 6.489655 4.254870 8.834724 6.659058 2.406616 2.789828 1.394911 7.898353 1.394736 2.415886 0.000000 10.115560 6.615827 10.510409 7.475973 6.491935 8.772049 1.449298 8.500705 9.301079 8.729227 7.032218 9.471994 9.313403 7.485993 10.524824 8.203375 5.079167 4.284238 4.856340 9.126744 2.481992 2.912307 3.702825 0.000000 10.503562 7.438960 10.514244 6.643346 6.492119 8.445373 1.449488 8.842848 9.947202 9.020968 7.463025 10.160840 9.314618 7.061759 11.430999 8.829645 5.079647 4.858506 4.282617 9.912326 2.481959 3.705291 2.909662 2.499720 0.000000 2.676759 3.819914 2.591845 6.075813 4.610411 4.077446 9.835250 2.166705 1.098991 2.717511 3.465178 2.153174 2.719392 4.903248 2.718709 3.346037 5.879687 6.172918 7.037033 3.693512 8.478588 7.537976 8.260421 10.328353 10.905531 0.000000 3.339637 2.616989 3.865725 6.141666 4.150994 4.574391 8.702851 2.193229 1.096838 2.751791 2.774293 2.135290 3.462241 4.935747 2.706642 2.634330 5.117416 5.064867 6.408890 3.042056 7.425632 6.338041 7.455871 9.010774 9.900033 1.761564 0.000000 4.461663 4.259037 3.069787 5.057241 4.070908 3.570598 9.161855 2.176718 2.730862 1.098343 3.448680 4.156013 2.712778 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4.432213 7.993690 7.350988 2.444285 2.817296 1.405077 8.669032 1.432538 2.450604 0.000000 9.336212 6.830867 10.695591 7.239137 6.570998 8.782385 1.467473 8.728801 9.652957 9.012783 7.251590 9.553770 9.440351 7.436473 10.938691 8.854958 5.149924 4.280004 4.951222 9.962181 2.482196 2.875061 3.806797 0.000000 8.799603 7.139611 10.647653 6.853202 6.574920 8.614114 1.467496 8.928896 9.737262 9.619569 7.425968 9.283563 9.417195 7.237482 10.559682 9.732864 5.149326 4.949921 4.280058 10.974747 2.482341 3.806985 2.875053 2.540794 0.000000 2.855631 3.960116 2.445667 5.994421 4.556637 3.907989 9.915183 2.153263 1.105676 2.882827 3.460606 2.184073 2.560057 4.786226 2.658913 3.559207 5.864482 6.589877 6.681408 4.075667 8.562922 7.907232 7.986023 10.674913 10.736475 0.000000 3.349188 2.830942 3.849492 6.275556 4.290126 4.596086 9.015398 2.181136 1.103139 2.666721 2.900478 2.161754 3.440649 5.026510 2.947754 2.579318 5.321546 5.780248 6.233140 3.157299 7.738933 6.990858 7.374895 9.633818 9.927622 1.791223 0.000000 4.654832 4.153026 2.683015 5.582227 4.300856 3.661880 9.594092 2.185094 2.814421 1.105762 3.466973 4.304530 2.581591 4.451946 5.236876 2.159719 5.577985 5.883059 6.775030 2.652162 8.248330 7.259271 8.003719 10.096944 10.664658 2.676570 2.975815 0.000000 4.855516 3.503985 3.410796 4.439385 3.170608 3.141454 8.105771 2.204437 3.524620 1.110532 2.735699 4.769327 2.697581 3.429984 6.047549 2.158286 4.253126 4.361344 5.566864 3.186243 6.787115 5.719560 6.689141 8.542079 9.243383 3.849380 3.707631 1.782824 0.000000 2.116323 2.515143 4.629892 5.765088 3.856758 4.632954 7.916174 2.987988 2.170030 4.270559 2.790961 1.109084 3.944832 4.686126 2.182911 4.434057 4.572790 5.374629 4.981662 5.331673 6.705383 6.378048 6.052610 8.787409 8.547178 3.072879 2.376913 4.829134 5.018118 0.000000 3.844140 5.095560 2.505019 2.482868 3.299551 1.025003 8.517114 3.419954 4.510658 4.169797 3.844841 4.884627 2.073676 2.057375 5.978017 5.619808 4.513004 5.528758 5.051363 6.687582 7.169774 6.769798 6.380873 9.460050 9.174712 4.539181 5.465332 4.288545 3.888643 5.488937 0.000000 2.721579 5.220368 4.048588 7.103162 5.869574 5.279136 10.751077 4.119932 2.831331 5.274354 4.931366 2.180381 4.248474 6.048042 1.104547 5.826115 6.998652 7.977295 7.382885 6.327100 9.472109 9.146037 8.632240 11.707453 11.297098 2.504994 3.416033 5.170670 6.176037 3.099190 5.740195 0.000000 2.815659 5.011499 5.340429 7.349944 5.940194 5.966285 10.034675 4.760205 3.520921 6.079828 5.045286 2.196999 5.171888 6.369754 1.106942 6.410973 6.767998 7.754354 6.910298 7.041975 8.870213 8.733919 7.993387 11.037623 10.441482 3.727070 3.900806 6.266733 6.938524 2.512718 6.543415 1.795461 0.000000 3.452529 4.738394 5.080696 7.783532 6.076188 6.109991 10.459211 4.310166 2.789681 5.268297 4.881972 2.184514 5.014976 6.639347 1.105830 5.340100 7.019844 7.777660 7.488897 5.701392 9.255415 8.851014 8.600924 11.281429 11.080921 2.873377 2.771396 5.338928 6.281188 2.558957 6.787495 1.792892 1.784394 0.000000 5.188163 2.470161 5.118973 6.010510 3.886609 4.995127 7.658657 2.918005 3.406842 2.234073 2.811322 4.457925 4.322688 4.917463 5.639897 1.098464 4.483787 4.230449 5.755360 2.126049 6.480529 5.345436 6.627126 7.913062 8.862543 4.145028 2.837518 3.124649 2.643717 4.217130 5.955625 6.165352 6.449639 5.508873 0.000000 0.989537 4.046256 4.198329 4.953201 3.994645 3.952155 8.304427 3.682425 3.291832 5.267543 3.635609 2.041588 3.681619 4.151664 2.667265 6.017956 4.823653 6.056460 4.800887 7.033251 7.068605 7.057860 6.010687 9.444784 8.662242 3.725924 4.126741 5.642632 5.786244 2.405655 4.468014 2.967740 2.576848 3.698030 5.982937 0.000000 5.858496 3.034675 6.234869 4.204881 2.698579 4.715515 4.629511 4.237209 5.425252 4.177027 3.064097 5.912820 5.046671 3.736339 7.421575 4.187189 2.173544 1.095327 3.429162 5.391868 3.456375 2.166268 3.912619 4.908500 5.924576 6.307342 5.433059 5.238357 3.647743 5.489553 5.560285 7.979143 7.932185 7.713654 3.471392 6.415921 0.000000 4.209981 4.070163 6.094595 2.902585 2.716767 4.154625 4.629946 4.897796 5.676513 6.061606 3.709441 5.125998 4.973732 2.999388 6.416643 6.735919 2.173175 3.428643 1.094647 8.076987 3.457355 3.914302 2.166741 5.925264 4.908288 6.483375 6.270479 6.896236 5.881934 4.798444 4.676481 6.896378 6.408345 7.200042 6.262757 4.122369 4.334214 0.000000 6.911117 4.774034 6.250388 8.226952 6.245421 6.851575 9.954184 4.641897 4.629830 3.532343 5.088348 5.890993 5.882862 7.096149 6.629733 2.142757 6.947696 6.622006 8.222084 1.095857 8.854337 7.651337 9.081769 10.035102 11.204735 4.940247 3.767737 3.745550 4.115350 5.823855 7.699877 7.015718 7.566991 6.148409 2.470765 7.748698 5.753038 8.687502 0.000000 6.426605 5.140761 4.985838 7.764619 6.108984 6.035511 10.678678 4.063085 4.095275 2.794922 5.016613 5.577164 4.933215 6.618009 6.230698 2.148273 7.127623 7.067277 8.409298 1.097620 9.448182 8.291699 9.469595 10.925462 11.877488 4.019017 3.540628 2.454125 3.462310 5.861279 6.728930 6.325873 7.288684 5.881842 3.115098 7.356657 6.226661 8.706760 1.868104 0.000000 7.685431 4.840015 8.576489 5.683957 4.635619 6.834950 2.724039 6.553091 7.590239 6.618221 5.183342 7.785473 7.346289 5.612892 9.249127 6.439049 3.424738 2.154144 3.912530 7.539136 2.199547 1.093144 3.452410 2.529380 4.185368 8.564631 7.529495 7.693422 6.109104 7.134035 7.597734 9.944193 9.558871 9.535000 5.547989 8.018262 2.469202 5.007102 7.672569 8.471771 0.000000 6.505059 5.555078 8.473934 4.790191 4.645706 6.456339 2.722777 7.002653 7.774179 7.954937 5.592947 7.201244 7.295669 5.146075 8.457329 8.341031 3.423454 3.910125 2.153705 9.662224 2.198895 3.452009 1.093155 4.184098 2.528114 8.696902 8.160968 8.916231 7.668785 6.612936 6.969831 9.090877 8.326593 9.121791 7.630037 6.316611 5.005425 2.469629 10.082704 10.448426 4.375572 0.000000 9.208634 6.436249 10.607772 7.558225 6.547155 8.854396 2.143202 8.486702 9.312327 8.697984 7.019913 9.253515 9.358019 7.573887 10.604018 8.366204 5.190117 4.194423 5.172036 9.396692 2.817307 2.862581 4.172797 1.109355 3.285721 10.360859 9.173831 9.796855 8.311785 8.425206 9.618396 11.426803 10.729151 10.845606 7.365907 9.353536 4.684535 6.185503 9.368436 10.404953 2.323413 4.675786 0.000000 9.584344 7.030675 10.607105 7.056590 6.561825 8.655935 2.144026 8.731445 9.790323 8.869993 7.324536 9.841485 9.369617 7.321189 11.286320 8.760582 5.201074 4.203899 5.182345 9.851174 2.823771 2.871698 4.179016 1.109412 3.283424 10.766175 9.792126 9.926949 8.281576 9.157660 9.286738 11.991643 11.475531 11.640220 7.878044 9.782344 4.695418 6.192414 9.955811 10.774600 2.331285 4.676880 1.793853 0.000000 10.276369 7.851800 11.745293 8.175128 7.605561 9.801547 2.107883 9.790718 10.680027 10.106857 8.299185 10.510924 10.488705 8.438112 11.861646 9.933088 6.166506 5.364350 5.829845 11.026407 3.387913 3.960456 4.573801 1.101362 2.577001 11.712289 10.657624 11.192608 9.642298 9.713271 10.453094 12.652776 11.899311 12.207480 8.975261 10.322743 6.009846 6.736411 11.066014 12.001823 3.617385 4.735221 1.786590 1.786620 0.000000 8.394071 6.918153 10.541130 7.010604 6.557692 8.611354 2.143689 8.793971 9.445438 9.616621 7.289085 8.840673 9.328345 7.288036 10.022507 9.707153 5.193721 5.175752 4.196968 10.943802 2.820444 4.176105 2.866636 3.283950 1.109441 10.458869 9.630125 10.654910 9.361605 8.054288 9.205402 10.801722 9.809061 10.538294 8.826172 8.159253 6.187812 4.689438 11.163429 11.853205 4.677912 2.328653 3.762365 4.166731 3.348490 0.000000 9.871574 8.081253 11.708511 7.888585 7.608343 9.674376 2.107703 9.941979 10.745742 10.567071 8.428729 10.307398 10.471124 8.290370 11.571739 10.602330 6.165998 5.828668 5.364460 11.808323 3.387866 4.573767 3.960394 2.576717 1.101353 11.760831 10.883958 11.627172 10.171321 9.533910 10.235730 12.337188 11.440801 12.054918 9.694055 9.730215 6.735785 6.009641 11.974317 12.740593 4.736306 3.616176 3.353396 3.347723 2.136043 1.786828 0.000000 8.795382 7.465957 10.530531 6.457185 6.562963 8.397336 2.143635 9.020940 9.907789 9.763232 7.573778 9.445427 9.330160 7.015399 10.733084 10.040433 5.195762 5.175624 4.200783 11.327966 2.821065 4.176187 2.867788 3.285240 1.109321 10.851055 10.211997 10.765194 9.325613 8.809184 8.848489 11.388506 10.611996 11.345918 9.249733 8.638627 6.188405 4.689636 11.652786 12.170177 4.677208 2.323962 4.168350 3.761091 3.353203 1.793821 1.786520 0.000000 0.3792008 0.1170214 0.1111014 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= 281 282 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 16166 LenP2D= 49802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.41D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1162.68465378649 -1162.82781940362 -0.143165617133 -1163.03942643334 -0.211607029723 -1161.88497683871 1.154449594629 -1163.26744124831 -1.382464409594 -1163.33653678655 -0.069095538242 -1163.33968855269 -0.003151766145 -1163.33999622672 -0.000307674025 -1163.34004188998 -0.000045663259 -1163.34005199963 -0.000010109649 -1163.34017630691 -0.000124307280 -1163.34018254000 -0.000006233096 -1163.34017794475 0.000004595251 -1163.34018361885 -0.000005674096 -1163.34018379999 -0.000000181144 -1163.34018380248 -0.000000002487 -1163.34018380260 -0.000000000122 -1163.34018380260 -0.000000000001 -1163.34018380258 0.000000000022 -1163.34018380 19 1.159435809109e+03 -7.303964099453e+03 2.687136968317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34015073e+00 8.91269169e-01 3.45478805e-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 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 -0.003963849 -0.026160543 0.002692237 0.016306007 0.025507435 0.016523784 -0.029167881 -0.018858832 -0.020950163 0.023508666 -0.023205502 -0.008617560 0.013049089 0.003905332 0.002118945 0.000237820 -0.006954607 0.003948166 -0.006660580 -0.001481613 -0.001029710 -0.006956459 0.006934345 0.010086060 0.001802412 -0.003800614 0.007495446 0.006357615 -0.000856281 -0.012982000 -0.026927269 -0.027896765 -0.008160747 -0.008479408 0.024503112 0.007291085 0.009960877 0.013607842 -0.002470350 -0.023086256 0.017874297 -0.003993092 -0.003152883 0.005625835 0.001366801 0.000737046 -0.000645944 -0.007530654 -0.020806784 -0.011155637 -0.002557150 0.009216072 0.015324939 -0.007889252 0.015806520 -0.011148133 0.012489728 -0.003891551 0.010901234 -0.004094606 0.040643642 0.008018034 0.003838814 -0.014743917 0.013405855 -0.000040859 -0.006190678 -0.016049999 -0.002457744 0.000997793 0.003688702 -0.002604901 0.001887826 -0.002908921 0.002933996 -0.003338162 -0.003966635 -0.001388266 0.005218074 0.001632840 -0.001788767 -0.005305944 0.001491830 0.001074777 0.005189114 -0.007223808 -0.001955455 0.011974476 0.008198953 -0.001271888 0.001050222 -0.007563296 -0.001920654 -0.004966817 -0.000722823 -0.004629187 0.000610905 0.000204062 0.008544770 0.000894970 0.007421665 0.001027763 0.008629957 -0.001680614 0.005337787 -0.002288129 -0.006570487 0.016943983 -0.005587814 0.001300535 0.001002010 -0.005439801 -0.002381248 -0.002948160 0.000845871 0.007897554 -0.002174192 -0.008048952 0.000536504 -0.002956871 0.003802620 0.003811093 0.000019292 0.004882543 -0.001823943 0.000815842 -0.005415337 0.002690981 0.003801701 0.000708108 0.012121956 -0.004060441 0.004912730 -0.002580642 0.000657585 0.004827926 -0.010919646 0.004722462 0.003534493 0.004412839 0.000138073 -0.003174921 -0.004461245 -0.004398436 0.040643642 0.010200359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.39078593510 -1163.39082384832 -0.000037913221 -1163.39082301570 0.000000832628 -1163.39065110416 0.000171911537 -1163.39065246117 -0.000001357012 -1163.39064721371 0.000005247463 -1163.39065598039 -0.000008766685 -1163.39065614898 -0.000000168588 -1163.39065615082 -0.000000001840 -1163.39065615119 -0.000000000366 -1163.39065615128 -0.000000000091 -1163.39065615128 0.000000000000 -1163.39065615 12 1.157793508693e+03 -7.240082812266e+03 2.656313951786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764193 -18.754801 -18.754733 -18.753619 -14.063121 -14.053014 -14.024466 -10.049798 -10.022312 -10.020933 -9.952398 -9.947738 -9.946187 -9.935139 -9.932814 -9.932777 -9.919640 -9.908588 -9.905374 -9.904497 -9.899292 -9.898220 -9.897834 -9.896255 -9.890454 -0.994180 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57.406496 57.398814 57.400029 57.401591 57.399725 57.390990 57.408163 57.394603 57.411300 57.407557 57.392383 57.388926 57.404515 57.398398 57.385102 57.394183 57.400118 57.384087 80.074379 80.072448 80.069367 105.849809 105.843719 105.841471 105.839400 1.157793508693D+03 PT12960.600S Fri May 5 04:00:49 2017 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 42 43 44 45 46 47 48 O O O O N N N C C C 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 H H H H -0.434470 -0.167543 -0.151748 -0.212259 -0.300454 -0.379507 -0.181404 0.069333 -0.475620 -0.590508 0.108035 -0.087494 0.169533 0.152942 -0.736339 0.016712 0.521021 -0.346807 -0.348283 -0.624017 0.486582 -0.405985 -0.408141 -0.665351 -0.665463 0.232707 0.247608 0.260444 0.241227 0.257232 0.354534 0.235550 0.203930 0.218311 0.229268 0.340175 0.244655 0.266195 0.224246 0.228159 0.241245 0.242802 0.243465 0.222434 0.228231 0.222703 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0.50756 0.24919 0.51005 0.23871 0.50895 0.23686 0.50964 0.26469 0.51565 0.24966 0.48178 0.16118 0.50720 0.25409 0.51035 0.28254 0.50783 0.26912 0.51217 0.22579 0.48791 0.16287 0.51532 0.25258 0.51454 0.24872 0.51269 0.26840 0.51275 0.26736 0.51769 0.24504 0.51771 0.24551 0.51091 0.25455 0.51086 0.25477 0.51342 0.26955 0.51090 0.25562 0.51343 0.26973 0.51083 0.25359 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 42 43 44 45 46 47 48 O O O O N N N C C C 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 H H H H -0.481219 -0.213674 -0.224512 -0.220683 -0.337353 -0.369010 -0.154245 0.098187 -0.480232 -0.539229 0.160496 -0.022899 0.169219 0.154591 -0.732834 -0.031524 0.521484 -0.366621 -0.348093 -0.601414 0.421227 -0.353057 -0.353543 -0.647529 -0.647301 0.243250 0.251244 0.254184 0.225673 0.234694 0.357040 0.238709 0.207116 0.223054 0.262035 0.349225 0.232104 0.236742 0.218913 0.219894 0.237266 0.236776 0.234540 0.234371 0.217030 0.233483 0.216838 0.235589 0.00000 1.41420788e+00 8.67303617e-01 9.55098979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5946 2.2045 2.4276 4.8656 -121.7145 -152.4819 -136.9848 -0.4943 0.1294 -10.6430 15.3459 -15.4215 0.0757 -0.4943 0.1294 -10.6430 276.5225 -29.8437 69.5166 -14.3775 54.1882 69.5945 -19.6943 -26.4311 15.5343 -14.4695 -8716.0655 -2014.9152 -1750.5005 142.2414 -167.4973 227.3850 117.1450 -350.9325 157.3052 -1990.3575 -1865.8327 -638.6891 -60.2415 -68.1497 60.9680 0 -1163.3906562 4.663E-9 2.619E-5 11.4092831,-11.4655296,0.0562465,-0.3674879,0.0961804,-7.9128008 C01 [X(C18H23N3O4)] 1.4142079 0.8673036 0.955099 @ -0.000003990 -0.000001017 -0.000030739 -0.000027524 -0.000031984 -0.000041377 0.000053325 -0.000014190 0.000039229 -0.000015227 0.000017122 0.000020865 -0.000008148 -0.000039993 -0.000047326 0.000012133 -0.000020251 -0.000046321 -0.000029738 0.000002380 0.000015384 -0.000065803 0.000060443 0.000077111 0.000075881 0.000005733 -0.000056485 0.000024522 -0.000064618 -0.000001834 0.000014890 0.000057677 0.000088882 0.000026526 -0.000016899 -0.000007210 -0.000148560 0.000043198 -0.000012776 0.000076908 -0.000008952 0.000019635 -0.000018335 0.000017890 0.000032868 -0.000004657 0.000005380 -0.000007101 0.000010588 0.000005897 -0.000010249 0.000006938 0.000002368 -0.000000478 0.000005405 -0.000004878 0.000019899 0.000010242 0.000004032 0.000016670 0.000016438 0.000004078 -0.000000890 -0.000001075 -0.000001593 -0.000005981 -0.000003817 0.000000188 -0.000009811 -0.000025591 -0.000008210 0.000009989 -0.000020520 -0.000013237 -0.000024014 -0.000011088 -0.000024144 0.000005666 -0.000021089 -0.000001681 0.000002399 -0.000008422 0.000016833 -0.000011731 -0.000004365 0.000011999 0.000009535 -0.000003766 -0.000010618 -0.000001733 0.000009926 -0.000002661 -0.000008615 0.000004091 -0.000001873 -0.000011678 0.000000783 0.000005192 -0.000013347 -0.000003749 0.000003019 -0.000006988 0.000014900 0.000003274 -0.000009106 0.000015210 -0.000008721 0.000005827 -0.000003576 -0.000010053 0.000001215 -0.000003041 -0.000003482 -0.000005496 -0.000006197 0.000001360 0.000001945 -0.000000137 0.000000029 -0.000003097 0.000012613 0.000005414 0.000002390 0.000007395 0.000000569 0.000008762 0.000012206 0.000003461 -0.000008669 0.000006244 0.000008109 -0.000005979 0.000003343 0.000006623 -0.000012413 0.000011354 -0.000007629 0.000002854 -0.000002405 0.000002649 0.000010637 0.000008957 0.000001767 0.000009684 322.2102999999998 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000036315 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H23N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8133.inp" -scrdir="/scratch/" chk=000036315-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 000036315 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 16 16 16 16 14 14 14 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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 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 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| 0.000215 0.000051 0.069606 0.024943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275993e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.5847303125 296 692 296 92 92 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 48 48 48 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 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.486301 0.000000 3.318028 4.829864 0.000000 4.567674 4.683822 4.620132 0.000000 3.435736 2.332272 4.150862 2.359164 0.000000 3.229630 4.076777 2.307077 2.316431 2.392664 0.000000 8.285507 6.185864 9.861335 6.246309 5.714453 7.878078 0.000000 2.730754 2.434515 2.458754 4.221891 2.545945 2.492042 8.012373 0.000000 2.416186 2.886392 2.922175 5.512275 3.770822 3.698079 8.905001 1.555469 0.000000 4.308166 3.159376 3.064127 4.983206 3.411882 3.355672 8.526144 1.592864 2.578369 0.000000 2.916271 1.259726 3.760910 3.663202 1.425059 2.822810 6.507081 1.535651 2.537892 2.530160 0.000000 1.487715 3.080959 3.731336 5.619641 3.964872 4.125755 8.648899 2.592866 1.540707 3.962475 2.928874 0.000000 2.760749 3.740208 1.258604 3.639142 2.895028 1.398131 8.608263 1.534762 2.518346 2.474056 2.584666 3.261090 0.000000 3.597272 3.638862 3.639407 1.256370 1.420078 1.406322 6.503984 2.967446 4.274203 3.823459 2.508910 4.497904 2.524440 0.000000 2.495004 4.511428 4.489352 6.984490 5.482905 5.363266 10.011759 3.921187 2.553998 5.130812 4.454213 1.535581 4.390894 5.902825 0.000000 5.128619 3.109327 4.455800 6.105245 4.184412 4.737883 8.549541 2.620029 3.079513 1.513908 3.086134 4.405887 3.872822 4.959309 5.478680 0.000000 4.483801 2.768026 5.607184 2.800377 1.458632 3.724225 4.255890 3.877715 4.966878 4.590086 2.478057 4.962573 4.352769 2.462286 6.465793 5.057297 0.000000 5.644668 3.113646 6.471577 3.819611 2.482418 4.719081 3.748099 4.530909 5.657131 4.821123 3.152160 5.869196 5.227671 3.530094 7.381335 4.967439 1.410262 0.000000 4.742600 3.712803 6.395848 3.070657 2.493413 4.414985 3.748987 4.888341 5.789448 5.836947 3.516850 5.431477 5.187961 3.113337 6.825064 6.346958 1.410228 2.436074 0.000000 6.140325 4.332304 5.192044 7.392072 5.533769 5.879001 9.757996 3.743073 3.852202 2.532398 4.401240 5.242676 4.874996 6.244287 6.049446 1.356737 6.404332 6.236857 7.692485 0.000000 6.979531 4.921418 8.463748 4.977780 4.316493 6.498981 1.397970 6.637445 7.573868 7.193108 5.143644 7.371095 7.210379 5.138228 8.778193 7.313723 2.857921 2.467874 2.469300 8.568467 0.000000 6.776637 4.217269 7.849946 4.787669 3.775290 6.017245 2.466136 5.895268 6.930543 6.185344 4.459333 7.001828 6.599310 4.738429 8.472973 6.189759 2.445634 1.404986 2.819701 7.397581 1.432536 0.000000 6.043221 4.682672 7.786838 4.206201 3.781774 5.778530 2.466006 6.176768 7.041921 7.011146 4.726970 6.640113 6.567279 4.432213 7.993690 7.350989 2.444285 2.817297 1.405077 8.669032 1.432538 2.450604 0.000000 9.336212 6.830867 10.695590 7.239137 6.570997 8.782385 1.467472 8.728800 9.652956 9.012783 7.251590 9.553770 9.440351 7.436472 10.938690 8.854959 5.149924 4.280004 4.951222 9.962181 2.482196 2.875060 3.806797 0.000000 8.799604 7.139612 10.647653 6.853202 6.574919 8.614114 1.467497 8.928896 9.737263 9.619570 7.425968 9.283563 9.417195 7.237482 10.559683 9.732865 5.149326 4.949921 4.280059 10.974748 2.482341 3.806985 2.875053 2.540793 0.000000 2.855630 3.960116 2.445667 5.994421 4.556637 3.907989 9.915182 2.153263 1.105676 2.882827 3.460606 2.184073 2.560058 4.786227 2.658912 3.559207 5.864481 6.589877 6.681408 4.075667 8.562921 7.907232 7.986023 10.674912 10.736475 0.000000 3.349188 2.830942 3.849492 6.275556 4.290125 4.596086 9.015398 2.181135 1.103138 2.666721 2.900478 2.161754 3.440649 5.026510 2.947754 2.579318 5.321546 5.780248 6.233140 3.157299 7.738933 6.990857 7.374895 9.633817 9.927622 1.791223 0.000000 4.654832 4.153025 2.683015 5.582227 4.300856 3.661880 9.594091 2.185094 2.814421 1.105762 3.466974 4.304530 2.581592 4.451947 5.236875 2.159719 5.577985 5.883059 6.775030 2.652161 8.248330 7.259271 8.003720 10.096944 10.664659 2.676570 2.975815 0.000000 4.855515 3.503985 3.410795 4.439385 3.170608 3.141454 8.105770 2.204437 3.524620 1.110532 2.735699 4.769326 2.697581 3.429984 6.047548 2.158287 4.253126 4.361344 5.566863 3.186243 6.787115 5.719560 6.689141 8.542079 9.243383 3.849380 3.707630 1.782824 0.000000 2.116322 2.515143 4.629892 5.765088 3.856758 4.632954 7.916173 2.987988 2.170030 4.270559 2.790961 1.109084 3.944833 4.686126 2.182911 4.434058 4.572790 5.374630 4.981662 5.331674 6.705383 6.378048 6.052610 8.787409 8.547178 3.072879 2.376913 4.829135 5.018118 0.000000 3.844139 5.095559 2.505019 2.482868 3.299551 1.025003 8.517114 3.419954 4.510658 4.169796 3.844841 4.884627 2.073675 2.057375 5.978016 5.619809 4.513004 5.528758 5.051363 6.687582 7.169774 6.769798 6.380873 9.460050 9.174712 4.539181 5.465332 4.288545 3.888643 5.488937 0.000000 2.721579 5.220368 4.048588 7.103163 5.869574 5.279137 10.751077 4.119932 2.831331 5.274353 4.931367 2.180381 4.248474 6.048042 1.104548 5.826115 6.998652 7.977295 7.382885 6.327100 9.472109 9.146038 8.632241 11.707453 11.297099 2.504993 3.416033 5.170670 6.176037 3.099190 5.740195 0.000000 2.815658 5.011498 5.340428 7.349944 5.940193 5.966285 10.034674 4.760205 3.520921 6.079828 5.045286 2.196998 5.171888 6.369754 1.106942 6.410973 6.767997 7.754354 6.910297 7.041975 8.870212 8.733919 7.993386 11.037622 10.441482 3.727069 3.900806 6.266732 6.938523 2.512718 6.543414 1.795462 0.000000 3.452529 4.738394 5.080696 7.783532 6.076189 6.109991 10.459211 4.310166 2.789681 5.268297 4.881973 2.184515 5.014976 6.639347 1.105830 5.340100 7.019844 7.777660 7.488897 5.701392 9.255415 8.851014 8.600924 11.281429 11.080922 2.873376 2.771396 5.338927 6.281187 2.558957 6.787494 1.792892 1.784395 0.000000 5.188162 2.470160 5.118972 6.010510 3.886608 4.995126 7.658656 2.918005 3.406842 2.234073 2.811321 4.457924 4.322688 4.917462 5.639897 1.098464 4.483786 4.230449 5.755359 2.126049 6.480529 5.345436 6.627126 7.913062 8.862544 4.145027 2.837517 3.124649 2.643716 4.217130 5.955624 6.165352 6.449639 5.508873 0.000000 0.989538 4.046256 4.198328 4.953201 3.994645 3.952155 8.304427 3.682425 3.291832 5.267543 3.635609 2.041587 3.681619 4.151665 2.667265 6.017956 4.823653 6.056460 4.800888 7.033251 7.068606 7.057860 6.010688 9.444784 8.662243 3.725924 4.126741 5.642632 5.786244 2.405655 4.468013 2.967740 2.576846 3.698030 5.982936 0.000000 5.858495 3.034675 6.234868 4.204881 2.698578 4.715515 4.629510 4.237208 5.425251 4.177027 3.064096 5.912820 5.046671 3.736338 7.421574 4.187190 2.173543 1.095326 3.429161 5.391868 3.456375 2.166268 3.912619 4.908500 5.924576 6.307341 5.433058 5.238356 3.647743 5.489552 5.560284 7.979142 7.932185 7.713654 3.471392 6.415921 0.000000 4.209982 4.070163 6.094595 2.902585 2.716767 4.154626 4.629945 4.897795 5.676514 6.061606 3.709441 5.125998 4.973732 2.999388 6.416644 6.735920 2.173175 3.428643 1.094647 8.076987 3.457355 3.914302 2.166741 5.925263 4.908288 6.483375 6.270479 6.896236 5.881934 4.798444 4.676481 6.896379 6.408345 7.200042 6.262756 4.122370 4.334213 0.000000 6.911117 4.774034 6.250388 8.226952 6.245421 6.851574 9.954184 4.641897 4.629829 3.532343 5.088348 5.890993 5.882862 7.096149 6.629733 2.142756 6.947696 6.622007 8.222084 1.095857 8.854337 7.651337 9.081769 10.035103 11.204736 4.940246 3.767737 3.745549 4.115350 5.823855 7.699876 7.015718 7.566991 6.148408 2.470765 7.748698 5.753038 8.687502 0.000000 6.426604 5.140760 4.985838 7.764619 6.108984 6.035510 10.678677 4.063085 4.095274 2.794922 5.016613 5.577164 4.933215 6.618009 6.230697 2.148272 7.127622 7.067277 8.409297 1.097620 9.448182 8.291699 9.469595 10.925462 11.877489 4.019017 3.540628 2.454124 3.462310 5.861280 6.728930 6.325872 7.288683 5.881841 3.115097 7.356656 6.226661 8.706760 1.868103 0.000000 7.685431 4.840015 8.576488 5.683957 4.635618 6.834949 2.724040 6.553090 7.590239 6.618221 5.183341 7.785472 7.346289 5.612891 9.249126 6.439048 3.424738 2.154144 3.912530 7.539135 2.199547 1.093144 3.452411 2.529381 4.185368 8.564630 7.529494 7.693422 6.109104 7.134034 7.597734 9.944193 9.558870 9.535000 5.547989 8.018262 2.469201 5.007101 7.672569 8.471770 0.000000 6.505060 5.555078 8.473934 4.790191 4.645706 6.456339 2.722777 7.002653 7.774180 7.954937 5.592947 7.201243 7.295670 5.146075 8.457329 8.341032 3.423455 3.910126 2.153706 9.662224 2.198895 3.452010 1.093156 4.184098 2.528115 8.696902 8.160968 8.916232 7.668785 6.612936 6.969831 9.090878 8.326593 9.121792 7.630037 6.316611 5.005425 2.469629 10.082705 10.448426 4.375572 0.000000 9.208635 6.436250 10.607772 7.558225 6.547155 8.854397 2.143202 8.486702 9.312327 8.697984 7.019913 9.253515 9.358019 7.573887 10.604018 8.366204 5.190117 4.194423 5.172036 9.396692 2.817308 2.862581 4.172797 1.109355 3.285721 10.360859 9.173831 9.796855 8.311785 8.425205 9.618397 11.426803 10.729150 10.845606 7.365907 9.353536 4.684535 6.185503 9.368437 10.404953 2.323414 4.675787 0.000000 9.584344 7.030675 10.607105 7.056590 6.561825 8.655935 2.144026 8.731444 9.790323 8.869993 7.324536 9.841485 9.369617 7.321189 11.286320 8.760582 5.201074 4.203899 5.182345 9.851173 2.823771 2.871698 4.179017 1.109412 3.283425 10.766175 9.792125 9.926949 8.281576 9.157660 9.286738 11.991644 11.475530 11.640220 7.878044 9.782345 4.695418 6.192414 9.955811 10.774600 2.331286 4.676880 1.793854 0.000000 10.276369 7.851800 11.745292 8.175127 7.605560 9.801547 2.107883 9.790717 10.680027 10.106857 8.299184 10.510923 10.488705 8.438111 11.861646 9.933088 6.166506 5.364349 5.829844 11.026406 3.387913 3.960456 4.573800 1.101362 2.577001 11.712288 10.657623 11.192607 9.642297 9.713270 10.453093 12.652776 11.899310 12.207480 8.975260 10.322743 6.009846 6.736410 11.066014 12.001822 3.617385 4.735221 1.786590 1.786620 0.000000 8.394072 6.918153 10.541130 7.010604 6.557691 8.611354 2.143689 8.793971 9.445438 9.616621 7.289084 8.840672 9.328345 7.288036 10.022507 9.707154 5.193721 5.175752 4.196968 10.943803 2.820444 4.176105 2.866636 3.283950 1.109441 10.458869 9.630125 10.654910 9.361605 8.054288 9.205402 10.801722 9.809061 10.538295 8.826172 8.159254 6.187812 4.689438 11.163430 11.853205 4.677912 2.328653 3.762365 4.166731 3.348490 0.000000 9.871574 8.081253 11.708510 7.888584 7.608342 9.674375 2.107703 9.941979 10.745741 10.567071 8.428729 10.307397 10.471124 8.290369 11.571738 10.602330 6.165998 5.828667 5.364460 11.808323 3.387866 4.573767 3.960394 2.576717 1.101353 11.760830 10.883957 11.627171 10.171321 9.533909 10.235729 12.337188 11.440800 12.054918 9.694055 9.730215 6.735785 6.009640 11.974317 12.740592 4.736307 3.616175 3.353397 3.347724 2.136043 1.786827 0.000000 8.795383 7.465958 10.530531 6.457185 6.562963 8.397336 2.143636 9.020939 9.907789 9.763232 7.573778 9.445427 9.330161 7.015399 10.733084 10.040434 5.195762 5.175624 4.200784 11.327966 2.821065 4.176188 2.867788 3.285240 1.109320 10.851055 10.211997 10.765194 9.325613 8.809184 8.848489 11.388507 10.611996 11.345919 9.249733 8.638628 6.188405 4.689636 11.652786 12.170177 4.677209 2.323962 4.168351 3.761092 3.353203 1.793820 1.786520 0.000000 C18H23N3O4 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 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:20,15,24,25,16,22,23,18,19,10,9,12,21,17,13,11,14,8,6,7,5,1,3,2,4/E:(3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:48OO1O1O1NNNCCCC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s5s8;s1s9;s3s6s8;s4s5s6;s12;s10;s5;s17;s17;s16;s7;s18s21;s19s21;s7;s7;s9;s9;s10;s10;s12;s6;s15;s15;s15;s16;s1;s18;s19;s20;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792008 0.1170214 0.1111014 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= 19306 NPrTT= 98497 LenC2= 16166 LenP2D= 49802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.41D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1162.77370785471 -1162.89989371946 -0.126185864752 -1163.11146614480 -0.211572425343 -1161.88103682194 1.230429322863 -1163.31288073988 -1.431843917935 -1163.38682433637 -0.073943596499 -1163.39030525988 -0.003480923508 -1163.39048766374 -0.000182403859 -1163.39053080187 -0.000043138129 -1163.39053880306 -0.000008001185 -1163.39064907805 -0.000110274994 -1163.39065331937 -0.000004241323 -1163.39064982426 0.000003495115 -1163.39065424965 -0.000004425389 -1163.39065441255 -0.000000162908 -1163.39065441385 -0.000000001297 -1163.39065441400 -0.000000000148 -1163.39065441405 -0.000000000054 -1163.39065441407 -0.000000000015 -1163.39065441 19 1.157793686065e+03 -7.240083710005e+03 2.656314639214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.72D+02 1.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.41D+02 2.78D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.84D-01 8.96D-02. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.19D-04 2.91D-03. 97 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 6.53D-08 1.90D-05. 13 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.02D-11 2.32D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.40D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.129 -11.804 220.250 8.748 7.798 171.967 540.563 -26.408 410.349 23.548 41.555 309.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7894.100S Fri May 5 04:33:53 2017 -18.76420 -18.75480 -18.75473 -18.75361 -14.06314 -14.05300 -14.02444 -10.04981 -10.02230 -10.02094 -9.95239 -9.94773 -9.94618 -9.93512 -9.93281 -9.93278 -9.91963 -9.90859 -9.90536 -9.90448 -9.89928 -9.89820 -9.89782 -9.89626 -9.89045 -0.99418 -0.96738 -0.96478 -0.92816 -0.88078 -0.86943 -0.85312 -0.76845 -0.76026 -0.70991 -0.69115 -0.68170 -0.67985 -0.65980 -0.62829 -0.62194 -0.61635 -0.59552 -0.57568 -0.54927 -0.54516 -0.52459 -0.51804 -0.50556 -0.48931 -0.47474 -0.46084 -0.44858 -0.44464 -0.43492 -0.41692 -0.41588 -0.40800 -0.40199 -0.39564 -0.39034 -0.38894 -0.38048 -0.37618 -0.37385 -0.36984 -0.36754 -0.36580 -0.36087 -0.35683 -0.35293 -0.34417 -0.34204 -0.33382 -0.32789 -0.32451 -0.32261 -0.31772 -0.30492 -0.30303 -0.30064 -0.27602 -0.26155 -0.24813 -0.24553 -0.23741 -0.23515 -0.23036 -0.22171 -0.21885 -0.20629 -0.16425 -0.07727 -0.04599 -0.03134 -0.02912 -0.01995 0.01396 0.03801 0.06527 0.06732 0.07804 0.08024 0.08694 0.09232 0.09841 0.10365 0.10526 0.11237 0.11688 0.12279 0.12459 0.12945 0.13257 0.13808 0.13901 0.14174 0.14583 0.15206 0.15441 0.15884 0.16253 0.16898 0.16929 0.17261 0.17444 0.18101 0.18123 0.18342 0.19355 0.20251 0.20535 0.20960 0.21322 0.21412 0.21842 0.22992 0.23941 0.24514 0.24903 0.25604 0.26184 0.26514 0.27283 0.28380 0.28550 0.29518 0.29849 0.30349 0.31326 0.31612 0.31935 0.32319 0.32830 0.33068 0.33327 0.34015 0.34626 0.34865 0.35452 0.35670 0.35964 0.36818 0.37555 0.38168 0.38556 0.39045 0.39450 0.39966 0.40388 0.41070 0.42193 0.42307 0.42386 0.43491 0.44021 0.44190 0.44767 0.44933 0.45667 0.46430 0.47088 0.48831 0.50348 0.50596 0.51279 0.52326 0.52818 0.53341 0.54038 0.54752 0.55845 0.56749 0.57468 0.58597 0.59030 0.60568 0.62173 0.63328 0.63447 0.65418 0.66489 0.66867 0.69094 0.69613 0.71418 0.72625 0.73418 0.74351 0.75656 0.77491 0.79581 0.79976 0.82290 0.83222 0.84192 0.84272 0.85594 0.86035 0.87431 0.89011 0.89974 0.90931 0.91216 0.91367 0.92910 0.94371 0.94625 0.95260 0.96924 0.97860 0.99755 1.00941 1.01887 1.03262 1.04512 1.04790 1.05330 1.05863 1.06225 1.07568 1.09234 1.09555 1.09922 1.11299 1.11753 1.13301 1.14222 1.15613 1.15893 1.16691 1.16970 1.19640 1.20264 1.24430 1.28698 1.30035 1.31313 1.32201 1.32669 1.40529 1.43028 1.44226 1.47393 1.50075 1.53770 1.59350 1.70834 1.72409 1.76176 1.83503 22.30763 22.38879 22.40238 22.46279 22.50241 22.52369 22.55489 22.56683 22.57183 22.58775 22.63198 22.64092 22.65029 22.66370 22.69138 22.70743 22.73987 22.79272 31.48098 31.53319 31.56588 41.49664 41.54684 41.56901 41.60828 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 42 43 44 45 46 47 48 O O O O N N N C C C 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 H H H H -0.481176 -0.213612 -0.224571 -0.220658 -0.337290 -0.369010 -0.154316 0.098602 -0.480202 -0.539361 0.160022 -0.022817 0.169239 0.154492 -0.732784 -0.031623 0.521931 -0.366813 -0.348205 -0.601417 0.420868 -0.352945 -0.353497 -0.647330 -0.647202 0.243232 0.251200 0.254177 0.225735 0.234626 0.357021 0.238697 0.207115 0.223039 0.262077 0.349226 0.232124 0.236807 0.218924 0.219901 0.237233 0.236793 0.234515 0.234355 0.216982 0.233498 0.216793 0.235607 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 23 24 25 O O O O N N N C C C C C C C C C C C C C C C C C C -0.131950 -0.213612 -0.224571 -0.220658 -0.337290 -0.011990 -0.154316 0.098602 0.014230 -0.059449 0.160022 0.211809 0.169239 0.154492 -0.063934 0.230453 0.521931 -0.134689 -0.111398 -0.162592 0.420868 -0.115712 -0.116703 0.038522 0.038696 0.00000 1.44179764e+00 3.52379599e-01 1.20950286e+00 3.22128579e+02 -1.18037680e+01 2.20249799e+02 8.74786193e+00 7.79811972e+00 1.71967416e+02 -12.1007 -8.9351 0.0005 0.0006 0.0007 2.7964 13.9624 18.9881 35.6398 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6865 17.8857 35.6350 41.1758 56.7099 64.6833 73.2126 75.6222 82.3919 98.7940 113.2726 135.5074 140.4954 155.7692 168.4080 187.2357 202.6216 207.7493 230.0294 234.6627 245.3423 250.4049 262.5190 265.6556 308.1198 334.4474 376.6099 383.6654 389.6368 405.1656 419.0857 420.4384 422.4025 455.1591 478.2526 492.4320 507.1417 521.3612 528.2310 579.7785 622.4351 635.4904 649.7887 656.5716 674.2336 714.4453 727.9520 741.0857 752.0554 773.9904 792.6136 795.2279 809.2998 839.9653 864.2339 889.8272 929.4050 932.1424 942.7961 944.1619 945.0366 951.5358 983.8972 987.7375 1004.6284 1009.9819 1044.9507 1055.6421 1057.5036 1083.9284 1092.7979 1109.6515 1111.7471 1120.2197 1131.2253 1145.7854 1166.5827 1181.3792 1196.9939 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