Gaussian 09 GINC-KIMIK2075 CBGUSER 000103445 EM64L-G09RevD.01 29-Jul-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 220.18459999999993 1 1 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31233.inp" -scrdir="/scratch/" chk=000103445.chk nprocshared=4 mem=3GB #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 000103445 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 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 3 6 7 14 17 18 4 19 20 5 21 22 6 23 24 8 9 25 26 10 27 28 29 30 11 31 12 13 15 32 16 33 15 16 34 35 36 37 38 39 40 41 1.4859 1.2869 1.4749 1.4105 1.4493 1.4493 1.5159 1.0932 1.0942 1.5191 1.0978 1.0938 1.503 1.0934 1.0959 1.4605 1.5137 1.0951 1.0947 1.34 1.0826 1.0955 1.0956 1.0948 1.4737 1.0873 1.3852 1.3854 1.3949 1.0855 1.3949 1.0868 1.3948 1.3948 1.0864 1.0863 1.0959 1.0959 1.0951 1.0959 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 14 14 17 1 1 1 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 1 1 5 1 1 1 9 9 25 6 6 10 7 7 7 28 28 29 8 8 11 10 10 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 2 36 36 37 2 2 2 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 7 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 8 8 9 25 26 25 26 26 10 27 27 28 29 30 29 30 30 11 31 31 12 13 13 15 32 32 16 33 33 15 16 16 14 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.8479 119.7461 127.404 120.4184 120.4112 119.1673 101.8729 109.9046 107.7204 112.7389 112.9395 111.1371 103.5209 110.0177 112.7717 109.7728 113.0224 107.6991 102.1909 111.7819 110.849 112.4272 109.6016 109.7912 110.2185 128.0623 121.7133 109.2654 108.0515 108.851 111.2124 111.3638 108.0082 118.4352 117.853 123.5743 111.8205 111.5889 110.0514 107.6591 107.7805 107.7686 124.8562 120.7188 114.4246 119.3137 119.2995 121.3868 119.3046 123.0948 117.5913 119.3031 121.5543 119.1425 120.0012 120.0028 119.996 120.0058 118.169 121.8234 120.0037 118.1668 121.8258 111.5003 111.1127 110.7585 106.6557 109.1443 107.4991 111.149 110.7544 111.4748 107.4721 106.693 109.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 7 7 3 3 3 6 6 6 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 1 1 5 5 1 1 1 25 25 25 26 26 26 6 6 27 27 8 8 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 2 2 16 16 2 2 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 19 20 4 19 20 5 8 5 8 9 25 26 9 25 26 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 8 1 8 1 8 10 27 10 27 28 29 30 28 29 30 28 29 30 11 31 11 31 12 13 12 13 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 -17.5658 -137.3148 101.466 162.9031 43.1541 -78.0651 -1.373 179.5141 178.1145 -0.9983 -91.53 29.6042 146.6602 89.0139 -149.8518 -32.7959 -29.996 150.0296 149.3551 -30.6193 -41.9589 -160.796 79.7938 138.682 19.8448 -99.5654 -160.9457 79.657 -42.0543 18.4135 -100.9838 137.3049 28.2811 -88.9714 150.7733 146.0127 28.7602 -91.4952 -86.978 155.7695 35.5141 -29.1534 -149.5945 87.561 88.2705 -32.1705 -155.0151 -151.4789 88.0801 -34.7644 19.6963 -161.1249 139.6873 -41.1338 -97.9138 81.2651 148.4349 -27.4565 -30.5864 153.5221 -60.4214 60.2325 179.8232 -179.6153 -58.9614 60.6293 59.86 -179.4861 -59.8954 -179.5083 0.2496 -3.8688 175.8892 -19.9978 159.9975 160.2307 -19.774 179.9959 -1.1374 0.0006 178.8673 -179.9876 0.0836 0.0076 -179.9211 -0.0076 -179.5315 -178.9363 1.5398 -0.0089 -179.3171 179.9216 0.6134 -179.9681 -0.4621 0.0063 179.5123 179.9764 -0.7414 0.002 179.2842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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= 11935 NPrTT= 59787 LenC2= 10082 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00212 0.00455 0.00590 0.01027 0.01050 0.01089 0.01168 0.01220 0.01342 0.01645 0.01862 0.01919 0.01928 0.01986 0.02089 0.02159 0.02172 0.02193 0.02222 0.02229 0.02238 0.02309 0.02722 0.03450 0.03647 0.04216 0.04998 0.05366 0.05457 0.05591 0.05804 0.05865 0.06079 0.07041 0.07343 0.07378 0.07509 0.07594 0.07638 0.08365 0.08371 0.09495 0.09524 0.11123 0.12918 0.15452 0.15939 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16043 0.16101 0.16115 0.16226 0.16383 0.21439 0.21892 0.21999 0.22024 0.22229 0.22698 0.23470 0.23748 0.24577 0.24959 0.25003 0.25071 0.27620 0.29370 0.29684 0.30467 0.31066 0.31315 0.33366 0.33782 0.33921 0.34126 0.34142 0.34151 0.34166 0.34170 0.34196 0.34230 0.34239 0.34255 0.34268 0.34315 0.34357 0.34383 0.34435 0.34546 0.34873 0.35159 0.35245 0.35341 0.35354 0.35409 0.35684 0.36230 0.36379 0.38474 0.39179 0.42446 0.43079 0.46054 0.46704 0.47924 0.48372 0.51525 0.58503 0.64669 RFO step: Lambda=-7.36629256D-08. 1 2 3 0.00161496 0.00000140 0.00000000 0.00000122 0.00000085 0.00000085 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 A71 A72 A73 A74 A75 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 2.82340 2.56572 2.79884 2.60380 2.79411 2.79408 2.92321 2.08525 2.09261 2.94023 2.08412 2.07979 2.88027 2.08190 2.09222 2.68438 2.91819 2.08680 2.08707 2.64676 2.06926 2.08568 2.08595 2.08595 2.70983 2.07810 2.71637 2.71523 2.62839 2.06996 2.63049 2.07310 2.73048 2.72411 2.06470 2.06390 2.09027 2.07723 2.08989 2.07734 2.08990 2.09034 1.97677 2.09854 2.20762 2.10609 2.10294 2.07416 1.80425 1.92010 1.90271 1.97901 1.96749 1.88811 1.81681 1.92122 1.95614 1.92153 1.96298 1.88501 1.81579 1.96089 1.94972 1.95922 1.90605 1.87282 1.90357 2.17267 2.20666 1.96404 1.87212 1.90144 1.92271 1.93430 1.86559 2.13638 2.06328 2.08352 1.94540 1.94371 1.91391 1.88809 1.88924 1.88152 2.22751 2.04560 2.01007 2.16409 2.07882 2.04028 2.12426 2.09400 2.06493 2.13256 2.07470 2.07593 2.11379 2.11715 2.05225 2.11224 2.07699 2.09395 2.10478 2.07876 2.09965 1.94378 1.90749 1.94326 1.88506 1.89774 1.88468 1.90828 1.94174 1.94331 1.88571 1.88596 1.89711 -0.25866 -2.37733 1.83808 2.90561 0.78694 -1.28083 -0.00995 -3.12740 3.10727 -0.01018 -1.63473 0.48259 2.49605 1.53278 -2.63309 -0.61962 0.00468 -3.13725 -3.13490 0.00636 -1.06924 3.13262 1.05208 2.07038 -0.01096 -2.09150 3.12523 1.04384 -1.07529 -0.01439 -2.09578 2.06828 0.40560 -1.65331 2.53159 2.48404 0.42514 -1.67315 -1.64629 2.57799 0.47971 -0.41504 -2.53843 1.63891 1.64364 -0.47975 -2.58559 -2.53650 1.62330 -0.48254 0.27340 -2.89292 2.39790 -0.76842 -1.81052 1.30635 3.10285 -0.03536 -0.01038 3.13460 -1.07165 1.03875 3.11980 3.12335 -1.04944 1.03161 1.06231 -3.11047 -1.02942 -3.13327 0.00744 0.00491 -3.13758 0.00569 -3.13558 -3.13503 0.00688 -3.13894 0.00238 0.00234 -3.13953 3.13888 -0.00221 -0.00241 3.13968 -0.00045 3.14044 3.14141 -0.00088 0.00058 -3.14149 -3.14151 -0.00040 3.13984 -0.00105 -0.00143 3.14087 -3.13990 0.00218 0.00137 -3.13974 0.00004 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00004 -0.00002 -0.00008 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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0.00002 -0.00005 0.00011 0.00008 0.00003 -0.00004 -0.00010 -0.00017 -0.00010 -0.00018 -0.00017 -0.00032 -0.00009 -0.00023 0.00008 0.00008 0.00007 0.00006 0.00006 0.00005 0.00002 0.00002 0.00001 -0.00020 0.00022 -0.00005 0.00037 0.00012 0.00033 -0.00029 -0.00009 0.00005 0.00016 -0.00015 -0.00004 0.00007 -0.00024 0.00026 -0.00005 0.00003 0.00011 -0.00007 0.00001 -0.00026 -0.00039 0.00006 -0.00007 -0.00018 -0.00026 -0.00002 -0.00010 0.00029 0.00042 0.00013 0.00026 0.00010 -0.00001 0.00012 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00005 -0.00003 0.00003 0.00006 -0.00001 0.00023 -0.00021 -0.00014 -0.00035 0.00049 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00003 -0.00004 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00016 0.00012 -0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00001 -0.00009 -0.00014 0.00019 0.00008 -0.00003 0.00000 0.00003 0.00014 -0.00017 -0.00002 -0.00003 0.00002 0.00007 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00014 -0.00018 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00009 -0.00007 0.00004 0.00007 0.00000 0.00009 -0.00004 -0.00018 0.00010 -0.00010 0.00004 -0.00001 0.00009 -0.00011 -0.00025 -0.00026 -0.00031 -0.00049 -0.00050 -0.00054 0.00034 0.00062 0.00060 0.00088 -0.00185 -0.00205 -0.00200 -0.00213 -0.00232 -0.00228 0.00061 0.00063 0.00084 0.00086 -0.00169 -0.00187 -0.00170 -0.00191 -0.00209 -0.00192 -0.00243 -0.00243 -0.00224 -0.00222 -0.00221 -0.00202 0.00007 0.00003 0.00007 0.00005 0.00002 0.00006 0.00013 0.00010 0.00014 0.00011 0.00029 0.00028 0.00009 0.00028 0.00026 0.00013 0.00032 0.00030 -0.00028 -0.00057 -0.00035 -0.00064 -0.00039 -0.00067 -0.00019 -0.00014 0.00014 0.00019 -0.00008 -0.00014 -0.00018 0.00004 -0.00003 -0.00006 -0.00009 -0.00015 -0.00019 0.00074 0.00076 0.00069 0.00071 0.00041 0.00045 0.00039 0.00043 0.00035 0.00058 0.00032 0.00055 -0.00032 -0.00052 -0.00029 -0.00049 0.00009 0.00017 -0.00014 -0.00006 -0.00015 -0.00044 0.00005 -0.00024 -0.00050 -0.00058 -0.00052 -0.00060 0.00053 0.00082 0.00055 0.00084 2.82350 2.56571 2.79896 2.60378 2.79409 2.79406 2.92324 2.08524 2.09262 2.94025 2.08413 2.07979 2.88028 2.08191 2.09222 2.68444 2.91821 2.08677 2.08709 2.64677 2.06926 2.08567 2.08596 2.08595 2.70986 2.07811 2.71640 2.71526 2.62838 2.06996 2.63049 2.07311 2.73050 2.72410 2.06468 2.06392 2.09030 2.07719 2.08994 2.07732 2.08993 2.09040 1.97676 2.09877 2.20741 2.10595 2.10259 2.07465 1.80420 1.92010 1.90268 1.97903 1.96748 1.88816 1.81684 1.92118 1.95610 1.92156 1.96299 1.88502 1.81580 1.96090 1.94976 1.95906 1.90617 1.87280 1.90361 2.17266 2.20663 1.96400 1.87212 1.90135 1.92257 1.93449 1.86567 2.13634 2.06328 2.08356 1.94553 1.94354 1.91389 1.88805 1.88926 1.88159 2.22755 2.04557 2.01007 2.16406 2.07883 2.04029 2.12426 2.09395 2.06498 2.13255 2.07470 2.07593 2.11393 2.11697 2.05229 2.11221 2.07700 2.09398 2.10476 2.07885 2.09958 1.94382 1.90756 1.94327 1.88515 1.89770 1.88450 1.90838 1.94165 1.94334 1.88570 1.88605 1.89700 -0.25891 -2.37759 1.83777 2.90512 0.78645 -1.28137 -0.00960 -3.12678 3.10787 -0.00930 -1.63658 0.48054 2.49405 1.53066 -2.63541 -0.62190 0.00530 -3.13661 -3.13406 0.00721 -1.07092 3.13074 1.05038 2.06847 -0.01305 -2.09342 3.12279 1.04141 -1.07753 -0.01660 -2.09799 2.06626 0.40566 -1.65328 2.53166 2.48409 0.42516 -1.67309 -1.64616 2.57809 0.47985 -0.41493 -2.53814 1.63919 1.64374 -0.47947 -2.58533 -2.53637 1.62361 -0.48224 0.27312 -2.89349 2.39755 -0.76906 -1.81090 1.30567 3.10266 -0.03550 -0.01024 3.13478 -1.07173 1.03861 3.11962 3.12338 -1.04946 1.03155 1.06223 -3.11062 -1.02961 -3.13252 0.00820 0.00560 -3.13686 0.00610 -3.13513 -3.13464 0.00731 -3.13859 0.00296 0.00265 -3.13899 3.13856 -0.00273 -0.00269 3.13920 -0.00037 3.14061 3.14127 -0.00093 0.00043 3.14125 -3.14146 -0.00064 3.13934 -0.00163 -0.00195 3.14026 -3.13937 0.00300 0.00192 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.009046 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741977e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 3 6 7 14 17 18 4 19 20 5 21 22 6 23 24 8 9 25 26 10 27 28 29 30 11 31 12 13 15 32 16 33 15 16 34 35 36 37 38 39 40 41 1.4941 1.3577 1.4811 1.3779 1.4786 1.4786 1.5469 1.1035 1.1074 1.5559 1.1029 1.1006 1.5242 1.1017 1.1072 1.4205 1.5442 1.1043 1.1044 1.4006 1.095 1.1037 1.1038 1.1038 1.434 1.0997 1.4374 1.4368 1.3909 1.0954 1.392 1.097 1.4449 1.4415 1.0926 1.0922 1.1061 1.0992 1.1059 1.0993 1.1059 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 14 14 17 1 1 1 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 1 1 5 1 1 1 9 9 25 6 6 10 7 7 7 28 28 29 8 8 11 10 10 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 2 36 36 37 2 2 2 39 39 40 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 7 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 5 8 8 9 25 26 25 26 26 10 27 27 28 29 30 29 30 30 11 31 31 12 13 13 15 32 32 16 33 33 15 16 16 14 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.2605 120.2374 126.4875 120.67 120.4895 118.8403 103.3759 110.0135 109.017 113.3888 112.7291 108.1805 104.0956 110.0775 112.0787 110.0957 112.4707 108.003 104.0372 112.3508 111.7109 112.2549 109.2087 107.3044 109.0668 124.4848 126.4322 112.5311 107.2644 108.9448 110.1634 110.8269 106.8905 122.4053 118.2174 119.3771 111.463 111.3666 109.6588 108.1793 108.2456 107.8031 127.6271 117.2045 115.1684 123.993 119.1078 116.8992 121.7112 119.9772 118.3116 122.1866 118.8713 118.9421 121.1113 121.3035 117.5852 121.0226 119.0027 119.9747 120.595 119.1041 120.3009 111.3702 109.291 111.3408 108.0061 108.7324 107.9839 109.3366 111.2538 111.3432 108.0432 108.0576 108.6966 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 3 3 7 7 3 3 3 6 6 6 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 1 1 5 5 1 1 1 25 25 25 26 26 26 6 6 27 27 8 8 31 31 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 2 2 16 16 2 2 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 19 20 4 19 20 5 8 5 8 9 25 26 9 25 26 15 16 15 16 36 37 38 36 37 38 39 40 41 39 40 41 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 8 1 8 1 8 10 27 10 27 28 29 30 28 29 30 28 29 30 11 31 11 31 12 13 12 13 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 -14.8201 -136.211 105.3143 166.4795 45.0886 -73.3861 -0.5699 -179.1868 178.0335 -0.5834 -93.663 27.6502 143.0132 87.822 -150.8647 -35.5017 0.2682 -179.751 -179.6164 0.3644 -61.2627 179.4857 60.2796 118.6238 -0.6278 -119.8339 179.0623 59.8075 -61.6095 -0.8244 -120.0792 118.5038 23.2389 -94.7276 145.0497 142.325 24.3585 -95.8642 -94.3255 147.708 27.4853 -23.7803 -145.4414 93.9028 94.1738 -27.4874 -148.1432 -145.3308 93.008 -27.6478 15.6647 -165.7523 137.3896 -44.0274 -103.7349 74.8481 177.7804 -2.0257 -0.5948 179.5991 -61.4009 59.5162 178.7513 178.9546 -60.1283 59.1068 60.8661 -178.2168 -58.9817 -179.5229 0.4263 0.2811 -179.7698 0.3258 -179.6556 -179.6243 0.3944 -179.848 0.1362 0.1338 -179.8821 179.8448 -0.1267 -0.1379 179.8906 -0.0259 179.9341 179.9897 -0.0503 0.0331 180.0057 -179.9954 -0.0229 179.8994 -0.0602 -0.082 179.9584 -179.9031 0.1247 0.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.934542 0.000000 1.485880 10.221808 0.000000 2.330823 10.001830 1.515929 0.000000 2.291666 8.565144 2.383818 1.519119 0.000000 1.286862 7.927243 2.312738 2.351778 1.502954 0.000000 1.474861 9.104957 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AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.108349 0.000000 1.494078 10.423149 0.000000 2.386313 10.217972 1.546897 0.000000 2.349158 8.759496 2.446639 1.555902 0.000000 1.357723 8.053656 2.382829 2.427826 1.524173 0.000000 1.481083 9.233870 2.579650 3.794107 3.795978 2.535462 0.000000 2.458708 6.681029 3.747388 3.803242 2.629175 1.420515 3.042811 0.000000 2.516164 9.411663 3.452210 4.504234 4.614612 3.376860 1.544239 3.675012 0.000000 3.733386 5.701972 4.842187 4.524026 3.076606 2.472248 4.442355 1.400606 5.002674 0.000000 4.999043 4.269031 6.213532 5.954412 4.505155 3.831145 5.456347 2.543695 5.875098 1.433980 0.000000 5.438602 3.725941 6.819648 6.841583 5.509649 4.512300 5.510422 3.093849 5.774828 2.535235 1.437443 0.000000 6.206987 3.722430 7.285902 6.790274 5.275445 4.937639 6.813376 3.810498 7.240952 2.474952 1.436840 2.449407 0.000000 7.764041 1.377871 9.058896 8.841302 7.384272 6.684782 7.961962 5.323659 8.196231 4.324170 2.891168 2.468563 2.461357 0.000000 6.822295 2.458390 8.210265 8.208100 6.844474 5.899181 6.819515 4.482601 7.001294 3.801266 2.470350 1.390883 2.820312 1.444906 0.000000 7.456837 2.457756 8.607079 8.167756 6.658998 6.236291 7.920299 5.011757 8.263912 3.765664 2.476478 2.830562 1.391993 1.441539 2.468769 0.000000 9.690796 1.478578 11.088311 11.059495 9.663008 8.775049 9.595822 7.360382 9.673853 6.589580 5.179055 4.269715 4.943629 2.482566 2.878884 3.816771 0.000000 10.160272 1.478562 11.393177 11.026881 9.527161 9.011000 10.430243 7.703129 10.648876 6.567342 5.181088 4.948727 4.269353 2.480325 3.817015 2.877371 2.545864 0.000000 2.139719 11.139242 1.103467 2.228394 3.363070 3.208776 2.773216 4.489035 3.235232 5.652962 6.986152 7.494326 8.103861 9.788701 8.875112 9.401924 11.738744 12.152282 0.000000 2.129965 10.900177 1.107364 2.223251 3.015418 3.009836 2.954874 4.306853 4.104120 5.380390 6.727968 7.312299 7.788944 9.544571 8.689825 9.100192 11.550275 11.871677 1.790646 0.000000 2.931219 10.473135 2.186443 1.102867 2.194610 2.965287 4.218656 4.223093 4.562874 4.890486 6.275409 7.157720 7.072393 9.111199 8.499529 8.429866 11.318526 11.261562 2.402841 3.072973 0.000000 3.301779 10.975058 2.209983 1.100580 2.222858 3.346531 4.672067 4.700099 5.495479 5.296071 6.724601 7.696522 7.444524 9.601074 9.047365 8.834875 11.877689 11.710432 2.833790 2.437169 1.782660 0.000000 3.209395 8.426743 3.367055 2.222217 1.101695 2.192882 4.592610 2.902828 5.169343 2.942750 4.281120 5.430750 4.841897 7.072223 6.691088 6.222064 9.425122 9.085400 4.131818 4.054126 2.403924 2.814203 0.000000 2.969000 8.786455 3.000831 2.218357 1.107157 2.158543 4.344211 3.039524 5.396894 3.268743 4.622216 5.693796 5.262079 7.428750 6.979974 6.632806 9.740528 9.487299 4.044263 3.197401 3.071932 2.435692 1.779088 0.000000 2.093765 10.208529 2.631828 4.093566 4.382025 3.340502 1.104287 4.021397 2.186262 5.402670 6.446955 6.498138 7.788435 8.946167 7.790568 8.905923 10.538035 11.412478 2.663315 2.665872 4.598826 4.798672 5.298264 4.810942 0.000000 2.115534 8.487015 3.410298 4.487213 4.143836 2.726321 1.104430 2.767917 2.194815 4.104113 4.925745 4.805507 6.320554 7.256088 6.059226 7.330981 8.778468 9.727306 3.798912 3.628013 5.018668 5.336588 4.915643 4.518987 1.774235 0.000000 2.711619 6.545376 4.174921 4.559982 3.589728 2.165134 2.714224 1.095005 3.192399 2.159961 2.819094 2.821124 4.234324 5.254539 4.171703 5.242974 7.013757 7.718571 4.771763 4.691674 4.947723 5.504529 3.940075 4.012602 3.733535 2.179719 0.000000 2.812402 8.565974 3.932146 4.670441 4.516451 3.237935 2.202290 3.220845 1.103697 4.404661 5.150787 5.021363 6.485142 7.369035 6.207888 7.453370 8.847475 9.785219 3.852017 4.723141 4.619066 5.739920 4.863686 5.366472 3.111553 2.562686 2.708754 0.000000 2.796655 10.287243 3.275200 4.293600 4.739342 3.774872 2.201183 4.354348 1.103837 5.644235 6.631792 6.671223 7.934092 9.050680 7.919147 9.019182 10.608544 11.474972 2.732637 4.022049 4.162728 5.240670 5.257094 5.615164 2.546560 3.116862 4.074603 1.787961 0.000000 3.458526 9.733272 4.374839 5.545603 5.651121 4.343650 2.179458 4.474006 1.103836 5.788705 6.504787 6.180604 7.911257 8.594854 7.302268 8.828600 9.833221 11.046462 4.093381 4.874823 5.636665 6.498802 6.235404 6.366401 2.514218 2.523552 3.786150 1.788708 1.783813 0.000000 4.030166 6.219260 4.854688 4.205430 2.677511 2.673788 5.022955 2.139924 5.650996 1.099682 2.146361 3.478788 2.613594 4.867324 4.616699 4.004629 7.267080 6.881347 5.725184 5.382022 4.560684 4.831733 2.298840 2.742823 5.911935 4.840686 3.112808 5.109225 6.142669 6.540352 0.000000 4.896184 4.596217 6.352758 6.606702 5.426442 4.200503 4.719061 2.821513 4.923614 2.796805 2.199896 1.095375 3.451971 3.449733 2.139982 3.925822 4.879361 5.913495 6.944286 6.829653 6.936309 7.518824 5.516067 5.696185 5.685102 3.953250 2.185158 4.227424 5.890476 5.216262 3.873787 0.000000 6.300825 4.603811 7.197493 6.490670 4.972589 4.961896 7.119074 4.079962 7.619235 2.680080 2.188649 3.446340 1.097039 3.449824 3.917350 2.149214 5.917908 4.893961 8.054223 7.693016 6.757854 7.030669 4.409464 4.878636 8.058340 6.745308 4.735864 6.908059 8.205849 8.395537 2.343669 4.366410 0.000000 7.331789 2.712777 8.777019 8.928171 7.639032 6.555742 7.115581 5.140490 7.196185 4.677794 3.450735 2.145212 3.912842 2.204312 1.092591 3.466028 2.524683 4.186831 9.375321 9.237480 9.216847 9.807518 7.562651 7.811259 8.048147 6.290745 4.622373 6.425732 8.166424 7.335759 5.579906 2.440142 5.009874 0.000000 8.352488 2.718604 9.422517 8.856253 7.336196 7.083112 8.909147 5.940933 9.270825 4.621726 3.455245 3.922617 2.146955 2.204444 3.468282 1.092170 4.192635 2.530231 10.241456 9.908828 9.096696 9.450931 6.808518 7.247976 9.887362 8.351892 6.263721 8.452952 9.985121 9.873104 4.659599 5.017926 2.454115 4.385943 0.000000 9.497630 2.145140 10.919398 10.940627 9.618548 8.651586 9.318850 7.239342 9.227363 6.585197 5.228237 4.195485 5.173544 2.823342 2.876423 4.187091 1.106125 3.278726 11.481920 11.453930 11.117296 11.824996 9.368001 9.818918 10.286405 8.551561 6.807533 8.353858 10.136993 9.337901 7.334676 4.667717 6.185384 2.332394 4.683366 0.000000 10.780382 2.113849 12.169379 12.105872 10.690533 9.844279 10.694850 8.433886 10.761357 7.613940 6.189505 5.350183 5.811907 3.378583 3.960468 4.571577 1.099221 2.567930 12.826965 12.628506 12.355604 12.908331 10.416421 10.744036 11.634337 9.872787 8.109336 9.924253 11.691143 10.907084 8.236413 5.978540 6.716882 3.612163 4.730075 1.784236 0.000000 9.481205 2.144621 10.900518 10.989692 9.608040 8.642011 9.293116 7.231919 9.472236 6.576062 5.218611 4.185038 5.164682 2.816312 2.866446 4.179786 1.105922 3.285750 11.571939 11.273991 11.338980 11.791475 9.493141 9.621904 10.168713 8.394795 6.802946 8.737227 10.464399 9.563185 7.324322 4.656928 6.176672 2.322837 4.677461 1.797858 1.783820 0.000000 11.134181 2.114458 12.401562 12.080526 10.588912 10.020107 11.326041 8.684799 11.498404 7.598198 6.191211 5.816464 5.349569 3.377662 4.572773 3.959183 2.568810 1.099282 13.142105 12.876263 12.309364 12.781175 10.160789 10.556728 12.302456 10.588146 8.625296 10.626444 12.348731 11.830545 7.956506 6.710039 5.993113 4.724836 3.617517 3.325358 2.116604 3.345112 0.000000 10.176338 2.143530 11.353084 10.872429 9.396860 8.982872 10.540238 7.728742 10.677896 6.533588 5.213411 5.164539 4.178063 2.808953 4.175549 2.858001 3.286337 1.105927 12.080757 11.908093 11.013302 11.556239 8.840495 9.425494 11.561952 9.932705 7.834412 9.759964 11.428233 11.144777 6.744682 6.169281 4.665458 4.669730 2.321440 3.751942 3.345239 4.163308 1.784544 0.000000 10.195177 2.144819 11.370498 10.958528 9.422858 9.008609 10.549145 7.755267 10.919987 6.558952 5.236363 5.182824 4.201365 2.822359 4.188826 2.878458 3.277717 1.106161 12.201320 11.770870 11.273254 11.559376 9.009660 9.257358 11.489213 9.828442 7.861267 10.119001 11.750323 11.361970 6.769680 6.186510 4.689542 4.678164 2.340013 4.155367 3.324140 3.749854 1.784897 1.797488 0.000000 1.0872729 0.1378526 0.1242919 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= 218 218 218 218 218 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 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= 11935 NPrTT= 59787 LenC2= 9989 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.448715887668 -731.530563728030 -0.081847840362 -731.439257524539 0.091306203492 -730.856818117056 0.582439407483 -730.856994537314 -0.000176420258 -729.130403142595 1.726591394719 -730.991487614513 -1.861084471918 -731.619688729590 -0.628201115077 -731.682962153050 -0.063273423460 -731.722252247093 -0.039290094043 -731.760305083141 -0.038052836048 -731.761120458630 -0.000815375489 -731.761514087621 -0.000393628990 -731.761577806417 -0.000063718796 -731.761579167465 -0.000001361048 -731.761580081846 -0.000000914381 -731.761580156840 -0.000000074993 -731.761580158118 -0.000000001278 -731.761580158544 -0.000000000426 -731.761580158569 -0.000000000025 -731.761580159 20 7.291293937523e+02 -4.166578893775e+03 1.463428485941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96317244e+00 2.23648613e-01 -2.26529676e-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 7 7 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 0.041538654 0.032760614 -0.022161863 0.020465168 -0.003703136 0.000066066 0.004849156 0.005440345 -0.000276740 0.013477338 -0.010379060 0.009034659 -0.003350104 -0.006076730 0.003994593 -0.069859471 -0.021873416 0.020710157 -0.003437937 -0.006023561 0.000019408 0.059734462 0.017923659 -0.001932403 0.002080048 0.011449885 0.004989865 -0.057656179 -0.019688831 0.001704792 0.065093224 -0.010159813 0.000640209 -0.025248066 0.025628888 0.008522155 -0.025969350 -0.014508665 -0.006822258 -0.050716497 0.008793282 -0.000814327 0.021925987 0.017676501 0.016303169 0.012195528 -0.024473577 -0.017044429 -0.002339409 0.008328337 0.003727402 -0.005407186 -0.006997522 -0.003532917 0.006051252 0.003296060 -0.002605943 0.005774915 -0.001905924 -0.006350671 0.001726354 0.001034090 0.003642549 0.002918031 -0.003548667 -0.000394300 -0.005256076 -0.003005803 0.000620335 -0.003732678 -0.006824257 -0.003281473 0.003769766 -0.000188690 -0.003702102 -0.005038666 0.000394558 -0.003446145 -0.004142459 0.007618384 -0.003056802 -0.004486328 -0.000035693 0.003199090 0.005006680 0.000035027 0.002466571 0.000624299 0.005620617 -0.001603967 0.004280014 -0.006467463 -0.002926930 0.006141103 0.002042634 0.001115476 0.003570737 -0.004828762 -0.001148212 -0.004735611 0.003072559 0.001661110 -0.005436127 -0.001341325 -0.001174020 0.003900822 -0.000311970 0.004480695 -0.003833238 -0.002147591 -0.002180620 -0.000864927 0.010768091 0.002216587 -0.002668357 0.003408552 0.002326397 -0.004739001 -0.009569840 -0.002285333 0.003794131 -0.001231787 -0.004699829 0.069859471 0.015742915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.798683843014 -731.798738089958 -0.000054246945 -731.798873438233 -0.000135348275 -731.798869173934 0.000004264299 -731.798873973373 -0.000004799439 -731.798873934326 0.000000039048 -731.798874044318 -0.000000109992 -731.798874054313 -0.000000009995 -731.798874055251 -0.000000000938 -731.798874055299 -0.000000000048 -731.798874055314 -0.000000000016 -731.798874055 11 7.279359182724e+02 -4.126698778798e+03 1.444297155356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 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 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 -14.177793 -14.151649 -10.092617 -10.068945 -10.058955 -10.057986 -10.042210 -10.032324 -10.031544 -10.030158 -10.026080 -10.025298 -10.022832 -10.021114 -10.020920 -10.016392 -10.013004 -10.000614 -1.025421 -0.988693 -0.890881 -0.862238 -0.848201 -0.811924 -0.795977 -0.789948 -0.768585 -0.765362 -0.724669 -0.699984 -0.681034 -0.665931 -0.659036 -0.625761 -0.602334 -0.587762 -0.583677 -0.569257 -0.551990 -0.545527 -0.528745 -0.524792 -0.512869 -0.508243 -0.503144 -0.497747 -0.489744 -0.487826 -0.477242 -0.468909 -0.466947 -0.460919 -0.449522 -0.447082 -0.444235 -0.443322 -0.437435 -0.435415 -0.432241 -0.421819 -0.403877 -0.403696 -0.381584 -0.340923 -0.340012 -0.284255 -0.220124 -0.147427 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0.898451 0.917773 0.923512 0.933963 0.941623 0.960364 0.963156 0.972468 0.980196 0.987242 0.998340 1.006047 1.009103 1.016505 1.030100 1.032605 1.050008 1.057159 1.085661 1.127646 1.140643 1.175062 1.198930 1.209840 1.246705 1.259278 1.290077 1.354047 1.367647 1.421710 1.459643 22.184314 22.350109 22.395108 22.420998 22.423318 22.426664 22.456026 22.469587 22.485442 22.496269 22.512890 22.546438 22.598914 22.644218 22.654870 22.685210 31.400486 31.427629 22.045386 22.047034 15.956117 15.956698 15.958618 15.957931 15.953961 15.957288 15.957289 15.956052 15.953138 15.953890 15.954109 15.954200 15.957314 15.953943 15.953931 15.957072 1.823172 1.853680 1.520018 1.506297 1.480305 1.602292 1.552412 1.525111 1.600508 1.502712 1.579246 1.461882 1.407984 1.504926 1.487827 1.445231 1.348225 1.186294 1.197223 1.108151 1.254290 1.334014 1.297329 1.028401 1.215536 1.177334 1.333361 1.250901 1.177108 1.101352 1.384536 1.003680 1.293789 1.279805 1.020764 1.332920 1.245471 1.274032 1.272027 1.219524 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2.937736 2.905781 2.916953 3.052921 2.979549 2.990818 2.814816 2.743329 2.821448 2.889601 2.761493 3.037173 2.563255 2.521974 2.715035 2.595635 2.584833 2.700397 2.578399 2.555915 2.791451 2.729895 2.783721 2.683109 2.753293 2.711119 2.764362 2.876897 2.838834 2.840808 2.752632 2.733556 2.855807 2.807088 2.844459 2.870658 3.085611 3.921448 3.844686 57.411380 57.409194 57.407223 57.412344 57.392809 57.411188 57.404410 57.394599 57.397725 57.393325 57.382985 57.374279 57.400375 57.399914 57.396631 57.382777 80.071355 80.069140 7.279359182725D+02 PT4567.100S 2017-07-29T20:52:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N 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 -0.101769 -0.157356 -0.410102 -0.482372 -0.559308 0.406345 -0.399899 -0.344041 -0.650276 -0.263256 0.527156 -0.399454 -0.424698 0.472487 -0.379261 -0.374349 -0.664115 -0.662658 0.262488 0.276886 0.257335 0.272976 0.288781 0.263241 0.257049 0.259783 0.262798 0.231705 0.233422 0.259003 0.246673 0.240798 0.251325 0.257779 0.259578 0.253071 0.250144 0.239043 0.249102 0.241425 0.252524 1.00000 -10.05799 -10.04221 -10.03232 -10.03154 -10.03016 -10.02608 -10.02530 -10.02283 -10.02111 -10.02092 -10.01639 -10.01300 -10.00061 -1.02542 -0.98869 -0.89088 -0.86224 -0.84820 -0.81192 -0.79598 -0.78995 -0.76858 -0.76536 -0.72467 -0.69998 -0.68103 -0.66593 -0.65904 -0.62576 -0.60233 -0.58776 -0.58368 -0.56926 -0.55199 -0.54553 -0.52874 -0.52479 -0.51287 -0.50824 -0.50314 -0.49775 -0.48974 -0.48783 -0.47724 -0.46891 -0.46695 -0.46092 -0.44952 -0.44708 -0.44424 -0.44332 -0.43743 -0.43541 -0.43224 -0.42182 -0.40388 -0.40370 -0.38158 -0.34092 -0.34001 -0.28425 -0.22012 -0.14743 -0.13424 -0.08296 -0.04823 -0.04068 -0.03442 -0.03380 -0.02126 -0.01744 -0.01187 -0.01059 -0.00339 -0.00030 0.00174 0.00803 0.01838 0.02359 0.03111 0.03159 0.03612 0.03944 0.04160 0.04542 0.05245 0.05958 0.06395 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22.49627 22.51289 22.54644 22.59891 22.64422 22.65487 22.68521 31.40049 31.42763 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 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 -14.17779 -14.15165 -10.09262 -10.06894 -10.05895 -10.05799 -10.04221 -10.03232 -10.03154 -10.03016 -10.02608 -10.02530 -10.02283 -10.02111 -10.02092 -10.01639 -10.01300 -10.00061 -1.02542 -0.98869 -0.89088 -0.86224 -0.84820 -0.81192 -0.79598 -0.78995 -0.76858 -0.76536 -0.72467 -0.69998 -0.68103 -0.66593 -0.65904 -0.62576 -0.60233 -0.58776 -0.58368 -0.56926 -0.55199 -0.54553 -0.52874 -0.52479 -0.51287 -0.50824 -0.50314 -0.49775 -0.48974 -0.48783 -0.47724 -0.46891 -0.46695 -0.46092 -0.44952 -0.44708 -0.44424 -0.44332 -0.43743 -0.43541 -0.43224 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15927 0.83092 0.82950 0.73420 0.96855 0.97869 1.10508 0.07917 0.08890 0.39446 1.15915 0.83112 0.81770 0.71073 0.95673 0.95205 1.16347 0.07040 0.05995 0.41249 1.17435 0.81419 0.73735 0.64258 0.80621 0.85719 0.96361 0.07972 0.08865 0.23132 1.17426 0.81426 0.72341 0.64563 0.85590 0.87474 0.94088 0.08710 0.12245 0.22341 1.17423 0.81420 0.72375 0.66999 0.87471 0.87223 0.94364 0.11438 0.12370 0.24423 1.17453 0.81392 0.77743 0.32603 0.90716 0.89061 0.71937 -0.14102 -0.11408 0.16068 1.17431 0.81427 0.73548 0.64612 0.97761 0.73699 0.92390 0.21447 0.05223 0.11269 1.17423 0.81401 0.73717 0.57354 0.89289 0.93707 0.83253 0.03252 0.10299 0.26262 1.17423 0.81441 0.72626 0.68532 0.93603 0.92041 0.85747 0.21350 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0.51503 0.22540 0.50873 0.23792 0.51104 0.24871 0.50884 0.23769 0.51107 0.24964 0.50865 0.23696 0.50848 0.23685 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 N N 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 -0.168737 -0.133781 -0.395158 -0.462028 -0.555052 0.485362 -0.388067 -0.359563 -0.641262 -0.285919 0.528857 -0.387620 -0.405934 0.406764 -0.335395 -0.349425 -0.640193 -0.638434 0.256081 0.263578 0.255231 0.260819 0.263734 0.265893 0.249138 0.236846 0.241263 0.234291 0.231519 0.247291 0.239757 0.229019 0.239528 0.256607 0.259571 0.253348 0.240246 0.253469 0.239296 0.254387 0.254671 1.00000 5.88715246e-01 2.78529640e-01 -1.62339670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4964 0.7080 -0.4126 1.7060 10.5242 -83.7179 -110.1190 -1.7516 -2.3132 0.1441 71.6284 -22.6137 -49.0148 -1.7516 -2.3132 0.1441 -109.6197 -6.4985 9.2164 6.3536 19.4551 -4.0770 13.9883 -3.7846 1.9980 2.9992 -5958.6095 -1197.6512 -229.9955 -87.8393 -70.6881 21.2165 -41.8238 -10.0303 -47.2173 -1487.3019 -1642.8146 -253.8915 -8.2475 -4.3793 -0.4828 0 -731.7988741 4.328E-9 1.539E-5 53.2539973,-16.8127165,-36.4412808,-1.3022431,-1.7197856,0.1071639 C01 [X(C16H23N2)] 0.5273278 0.1792424 -0.115932 @ 0.000012943 -0.000005745 -0.000036999 -0.000056915 0.000008732 0.000013049 0.000045781 -0.000023472 -0.000003609 -0.000002567 -0.000017989 0.000001118 -0.000002477 -0.000014970 -0.000013939 -0.000006353 0.000005112 0.000040837 -0.000024969 0.000044976 0.000004905 0.000016307 0.000015387 -0.000016617 -0.000008159 0.000003921 0.000008189 -0.000029570 -0.000008129 0.000024902 0.000032184 -0.000009410 -0.000018259 -0.000032083 0.000027660 0.000002018 -0.000025764 -0.000005193 0.000011709 -0.000022565 0.000012025 0.000007601 0.000026080 0.000021675 0.000002037 0.000003045 -0.000018100 0.000006204 0.000030214 -0.000013881 0.000021134 0.000028251 0.000006554 -0.000011783 -0.000003057 -0.000000854 -0.000006608 -0.000008530 -0.000009574 -0.000005976 -0.000001476 0.000001471 0.000008690 0.000000822 -0.000001157 0.000003022 -0.000009965 0.000009170 0.000009264 0.000002374 -0.000016585 0.000005813 0.000005991 -0.000003976 0.000012560 0.000000775 -0.000017995 -0.000018967 -0.000000651 0.000000104 0.000003696 0.000006097 0.000003385 -0.000000402 0.000005945 -0.000007417 -0.000008455 0.000001520 0.000001489 -0.000011866 0.000002627 -0.000003057 0.000005153 0.000010735 -0.000003102 -0.000008021 -0.000000270 -0.000001131 0.000003271 0.000001807 -0.000003748 -0.000012467 -0.000019845 0.000004257 -0.000008215 0.000005083 0.000009471 -0.000005845 0.000007948 0.000013336 -0.000010823 -0.000003288 0.000019108 -0.000020043 0.000002156 -0.000001044 0.000008733 0.000006177 -0.000011884 0.000013159 0.000003643 -0.000009420 0.000001833 220.18459999999993 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000103445 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.18459999999993 1 1 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16068.inp" -scrdir="/scratch/" chk=000103445-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103445 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 14 14 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 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 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 2 2 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 (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| 0.000226 0.000045 0.032856 0.009879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.6668309932 226 524 226 66 66 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 0 220.18459999999993 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.108349 0.000000 1.494079 10.423150 0.000000 2.386313 10.217973 1.546897 0.000000 2.349157 8.759497 2.446638 1.555902 0.000000 1.357722 8.053656 2.382830 2.427826 1.524173 0.000000 1.481083 9.233870 2.579651 3.794108 3.795977 2.535462 0.000000 2.458708 6.681029 3.747389 3.803242 2.629175 1.420516 3.042811 0.000000 2.516164 9.411663 3.452210 4.504234 4.614611 3.376859 1.544240 3.675011 0.000000 3.733385 5.701972 4.842188 4.524027 3.076605 2.472248 4.442355 1.400606 5.002674 0.000000 4.999043 4.269031 6.213532 5.954412 4.505155 3.831146 5.456347 2.543694 5.875098 1.433981 0.000000 5.438602 3.725942 6.819649 6.841583 5.509648 4.512300 5.510421 3.093848 5.774828 2.535235 1.437443 0.000000 6.206987 3.722430 7.285903 6.790274 5.275445 4.937639 6.813376 3.810498 7.240952 2.474952 1.436840 2.449407 0.000000 7.764040 1.377871 9.058896 8.841303 7.384272 6.684782 7.961961 5.323658 8.196231 4.324170 2.891168 2.468563 2.461357 0.000000 6.822295 2.458390 8.210266 8.208101 6.844473 5.899182 6.819514 4.482601 7.001294 3.801266 2.470349 1.390883 2.820312 1.444905 0.000000 7.456836 2.457756 8.607079 8.167756 6.658998 6.236291 7.920298 5.011756 8.263912 3.765664 2.476477 2.830562 1.391993 1.441539 2.468769 0.000000 9.690796 1.478578 11.088311 11.059496 9.663008 8.775050 9.595822 7.360382 9.673853 6.589580 5.179054 4.269716 4.943628 2.482566 2.878884 3.816771 0.000000 10.160272 1.478562 11.393177 11.026881 9.527161 9.011001 10.430243 7.703129 10.648876 6.567343 5.181088 4.948728 4.269353 2.480326 3.817016 2.877371 2.545865 0.000000 2.139719 11.139242 1.103467 2.228393 3.363069 3.208775 2.773217 4.489035 3.235231 5.652962 6.986152 7.494325 8.103861 9.788701 8.875112 9.401924 11.738745 12.152282 0.000000 2.129965 10.900177 1.107364 2.223251 3.015417 3.009835 2.954874 4.306853 4.104120 5.380389 6.727968 7.312299 7.788944 9.544571 8.689825 9.100191 11.550275 11.871677 1.790646 0.000000 2.931218 10.473136 2.186443 1.102867 2.194611 2.965287 4.218656 4.223094 4.562873 4.890486 6.275410 7.157720 7.072393 9.111199 8.499529 8.429866 11.318526 11.261563 2.402840 3.072972 0.000000 3.301779 10.975058 2.209982 1.100580 2.222859 3.346531 4.672067 4.700100 5.495479 5.296071 6.724602 7.696522 7.444524 9.601075 9.047365 8.834875 11.877689 11.710432 2.833790 2.437168 1.782660 0.000000 3.209395 8.426744 3.367056 2.222217 1.101695 2.192882 4.592610 2.902828 5.169343 2.942749 4.281120 5.430750 4.841897 7.072223 6.691088 6.222064 9.425122 9.085400 4.131818 4.054126 2.403924 2.814204 0.000000 2.968999 8.786455 3.000831 2.218358 1.107157 2.158543 4.344210 3.039524 5.396893 3.268742 4.622216 5.693796 5.262079 7.428749 6.979974 6.632805 9.740528 9.487299 4.044263 3.197400 3.071932 2.435693 1.779088 0.000000 2.093765 10.208529 2.631828 4.093566 4.382025 3.340502 1.104287 4.021397 2.186261 5.402670 6.446955 6.498137 7.788435 8.946167 7.790568 8.905923 10.538035 11.412478 2.663315 2.665872 4.598826 4.798673 5.298265 4.810942 0.000000 2.115535 8.487015 3.410299 4.487214 4.143836 2.726321 1.104429 2.767918 2.194815 4.104114 4.925745 4.805507 6.320555 7.256088 6.059227 7.330980 8.778468 9.727306 3.798912 3.628014 5.018668 5.336589 4.915643 4.518987 1.774235 0.000000 2.711619 6.545376 4.174922 4.559983 3.589728 2.165135 2.714224 1.095004 3.192399 2.159961 2.819094 2.821123 4.234324 5.254539 4.171703 5.242973 7.013757 7.718571 4.771763 4.691674 4.947724 5.504529 3.940075 4.012602 3.733535 2.179719 0.000000 2.812403 8.565974 3.932146 4.670441 4.516451 3.237934 2.202290 3.220845 1.103696 4.404661 5.150788 5.021363 6.485142 7.369035 6.207888 7.453370 8.847476 9.785219 3.852017 4.723141 4.619066 5.739921 4.863686 5.366472 3.111552 2.562686 2.708755 0.000000 2.796655 10.287243 3.275201 4.293600 4.739342 3.774872 2.201184 4.354348 1.103836 5.644235 6.631792 6.671223 7.934092 9.050679 7.919147 9.019181 10.608544 11.474972 2.732637 4.022050 4.162728 5.240670 5.257094 5.615164 2.546560 3.116862 4.074603 1.787960 0.000000 3.458527 9.733273 4.374839 5.545603 5.651121 4.343650 2.179458 4.474007 1.103837 5.788706 6.504787 6.180604 7.911257 8.594854 7.302269 8.828600 9.833222 11.046463 4.093381 4.874823 5.636665 6.498802 6.235404 6.366401 2.514217 2.523552 3.786151 1.788708 1.783813 0.000000 4.030166 6.219260 4.854689 4.205431 2.677511 2.673789 5.022955 2.139924 5.650996 1.099682 2.146362 3.478789 2.613594 4.867324 4.616700 4.004628 7.267080 6.881347 5.725184 5.382021 4.560685 4.831734 2.298840 2.742822 5.911936 4.840687 3.112809 5.109225 6.142669 6.540353 0.000000 4.896184 4.596217 6.352759 6.606702 5.426441 4.200503 4.719061 2.821513 4.923614 2.796805 2.199895 1.095374 3.451971 3.449733 2.139982 3.925821 4.879361 5.913496 6.944286 6.829653 6.936309 7.518824 5.516067 5.696184 5.685102 3.953250 2.185157 4.227424 5.890476 5.216263 3.873787 0.000000 6.300824 4.603811 7.197492 6.490670 4.972589 4.961895 7.119074 4.079961 7.619234 2.680079 2.188649 3.446340 1.097039 3.449824 3.917350 2.149214 5.917908 4.893961 8.054222 7.693015 6.757853 7.030669 4.409464 4.878635 8.058340 6.745308 4.735863 6.908059 8.205848 8.395536 2.343668 4.366409 0.000000 7.331789 2.712778 8.777019 8.928171 7.639031 6.555742 7.115580 5.140490 7.196185 4.677794 3.450734 2.145211 3.912842 2.204311 1.092591 3.466027 2.524684 4.186831 9.375321 9.237479 9.216847 9.807518 7.562651 7.811258 8.048146 6.290745 4.622372 6.425732 8.166424 7.335760 5.579905 2.440141 5.009874 0.000000 8.352487 2.718604 9.422516 8.856253 7.336195 7.083112 8.909146 5.940932 9.270824 4.621726 3.455244 3.922617 2.146954 2.204445 3.468281 1.092170 4.192635 2.530231 10.241455 9.908827 9.096695 9.450931 6.808517 7.247975 9.887362 8.351892 6.263720 8.452951 9.985121 9.873104 4.659598 5.017926 2.454115 4.385943 0.000000 9.497630 2.145141 10.919399 10.940628 9.618548 8.651587 9.318850 7.239342 9.227363 6.585197 5.228237 4.195485 5.173544 2.823342 2.876423 4.187091 1.106125 3.278726 11.481920 11.453930 11.117297 11.824997 9.368002 9.818918 10.286405 8.551561 6.807533 8.353858 10.136992 9.337901 7.334676 4.667717 6.185384 2.332394 4.683366 0.000000 10.780381 2.113848 12.169380 12.105872 10.690533 9.844279 10.694849 8.433886 10.761357 7.613939 6.189504 5.350183 5.811907 3.378582 3.960467 4.571576 1.099220 2.567930 12.826964 12.628505 12.355604 12.908331 10.416421 10.744036 11.634336 9.872786 8.109335 9.924253 11.691143 10.907084 8.236413 5.978540 6.716882 3.612163 4.730074 1.784235 0.000000 9.481205 2.144621 10.900519 10.989693 9.608040 8.642012 9.293115 7.231919 9.472236 6.576062 5.218611 4.185038 5.164682 2.816312 2.866447 4.179786 1.105922 3.285751 11.571939 11.273991 11.338980 11.791475 9.493141 9.621904 10.168713 8.394795 6.802946 8.737227 10.464399 9.563186 7.324322 4.656928 6.176672 2.322837 4.677461 1.797857 1.783820 0.000000 11.134181 2.114458 12.401562 12.080527 10.588912 10.020107 11.326041 8.684799 11.498404 7.598198 6.191211 5.816464 5.349569 3.377662 4.572773 3.959184 2.568810 1.099283 13.142105 12.876263 12.309364 12.781176 10.160789 10.556728 12.302457 10.588147 8.625296 10.626445 12.348731 11.830546 7.956506 6.710039 5.993114 4.724836 3.617518 3.325358 2.116604 3.345112 0.000000 10.176338 2.143530 11.353085 10.872430 9.396860 8.982873 10.540238 7.728742 10.677896 6.533589 5.213411 5.164539 4.178063 2.808953 4.175549 2.858002 3.286336 1.105926 12.080757 11.908093 11.013303 11.556239 8.840495 9.425494 11.561952 9.932705 7.834411 9.759965 11.428233 11.144777 6.744683 6.169280 4.665459 4.669730 2.321440 3.751941 3.345238 4.163307 1.784543 0.000000 10.195176 2.144818 11.370498 10.958528 9.422858 9.008609 10.549144 7.755267 10.919987 6.558952 5.236362 5.182824 4.201365 2.822358 4.188826 2.878458 3.277716 1.106161 12.201319 11.770869 11.273254 11.559376 9.009659 9.257358 11.489212 9.828441 7.861266 10.119001 11.750322 11.361970 6.769679 6.186509 4.689542 4.678164 2.340013 4.155367 3.324140 3.749854 1.784897 1.797488 0.000000 C16H23N2(1+) 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 0 220.18459999999993 AuxInfo=1/0/N:9,17,18,7,4,5,12,13,10,15,16,8,3,11,14,6,2,1/E:(2,3)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:41NNCCCC3CC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s1;s6;s7;s8;s10;s11;s11;s2;s12s14;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s9;s10;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0872731 0.1378526 0.1242919 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= 11935 NPrTT= 59787 LenC2= 9989 LenP2D= 31493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.515866429292 -731.613406799526 -0.097540370235 -731.667614055798 -0.054207256271 -731.174260818234 0.493353237563 -731.731301969326 -0.557041151092 -731.559414645898 0.171887323428 -731.791215849290 -0.231801203393 -731.798049775626 -0.006833926335 -731.798640517071 -0.000590741446 -731.798784312103 -0.000143795031 -731.798788210542 -0.000003898440 -731.798910556940 -0.000122346398 -731.798901397960 0.000009158980 -731.798910985599 -0.000009587638 -731.798911385729 -0.000000400130 -731.798911447246 -0.000000061517 -731.798911454692 -0.000000007446 -731.798911456035 -0.000000001343 -731.798911456106 -0.000000000071 -731.798911456149 -0.000000000043 -731.798911456 20 7.279358534571e+02 -4.126698875352e+03 1.444297279446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860154. 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= 25651 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= 1.06D-14 1.00D-09 XBig12= 4.58D+03 6.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.32D+03 6.53D+00. 123 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.80D+00 3.08D-01. 123 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 8.22D-04 4.57D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.05D-08 2.31D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.63D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.66D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 556 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.850 -0.777 177.559 -6.872 -4.259 104.667 1398.442 -3.419 319.666 -34.571 -13.880 167.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3010.100S 2017-07-29T21:05:55.000+02:00 -14.17778 -14.15165 -10.09262 -10.06894 -10.05896 -10.05799 -10.04221 -10.03232 -10.03154 -10.03015 -10.02608 -10.02529 -10.02283 -10.02111 -10.02092 -10.01639 -10.01300 -10.00062 -1.02542 -0.98869 -0.89088 -0.86224 -0.84820 -0.81192 -0.79597 -0.78995 -0.76858 -0.76536 -0.72467 -0.69998 -0.68103 -0.66593 -0.65903 -0.62576 -0.60234 -0.58776 -0.58368 -0.56925 -0.55199 -0.54553 -0.52875 -0.52479 -0.51287 -0.50824 -0.50315 -0.49774 -0.48974 -0.48783 -0.47724 -0.46891 -0.46695 -0.46092 -0.44952 -0.44708 -0.44423 -0.44332 -0.43743 -0.43542 -0.43224 -0.42182 -0.40387 -0.40369 -0.38158 -0.34092 -0.34001 -0.28425 -0.22012 -0.14743 -0.13424 -0.08295 -0.04824 -0.04067 -0.03442 -0.03380 -0.02126 -0.01744 -0.01187 -0.01060 -0.00338 -0.00030 0.00175 0.00803 0.01837 0.02359 0.03112 0.03160 0.03613 0.03944 0.04161 0.04547 0.05246 0.05958 0.06396 0.06753 0.07668 0.08283 0.08401 0.08787 0.08796 0.09986 0.10819 0.11593 0.11887 0.12409 0.13245 0.13673 0.14041 0.14552 0.14965 0.15322 0.16226 0.17048 0.17372 0.18329 0.18658 0.20186 0.20770 0.21103 0.21211 0.21586 0.21718 0.22173 0.22487 0.23389 0.23699 0.24177 0.24356 0.25588 0.26534 0.26680 0.27107 0.27540 0.28486 0.28857 0.29441 0.30219 0.30985 0.31172 0.31976 0.32780 0.33285 0.33532 0.33988 0.36506 0.37266 0.38094 0.38573 0.40348 0.40452 0.40818 0.43896 0.44874 0.46410 0.47057 0.48744 0.51411 0.52881 0.55285 0.55518 0.57687 0.59860 0.63286 0.64764 0.66034 0.66244 0.71545 0.74575 0.75789 0.77455 0.80699 0.81078 0.81253 0.83745 0.84162 0.84483 0.86240 0.86942 0.89846 0.91778 0.92353 0.93396 0.94163 0.96037 0.96316 0.97247 0.98018 0.98723 0.99833 1.00606 1.00910 1.01650 1.03009 1.03261 1.05004 1.05716 1.08565 1.12763 1.14065 1.17512 1.19894 1.20985 1.24671 1.25929 1.29008 1.35407 1.36765 1.42176 1.45965 22.18432 22.35011 22.39510 22.42100 22.42332 22.42667 22.45603 22.46959 22.48544 22.49627 22.51288 22.54644 22.59892 22.64422 22.65488 22.68522 31.40050 31.42762 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 N N 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 -0.168741 -0.133847 -0.395162 -0.462155 -0.554901 0.485338 -0.388134 -0.359460 -0.641362 -0.285921 0.528910 -0.387737 -0.405838 0.406690 -0.335382 -0.349376 -0.640001 -0.638479 0.256077 0.263604 0.255260 0.260837 0.263696 0.265862 0.249179 0.236871 0.241239 0.234326 0.231549 0.247314 0.239732 0.229045 0.239497 0.256588 0.259551 0.253312 0.240210 0.253423 0.239301 0.254401 0.254684 1.00000 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 N N C C C C C C C C C C C C C C C C -0.168741 -0.133847 0.124519 0.053942 -0.025342 0.485338 0.097915 -0.118221 0.071828 -0.046189 0.528910 -0.158691 -0.166341 0.406690 -0.078794 -0.089826 0.106944 0.109908 1.00000 5.26938025e-01 1.70322563e-01 -1.31182289e-01 5.23849570e+02 -7.76906296e-01 1.77558582e+02 -6.87190410e+00 -4.25853987e+00 1.04666652e+02 -7.7283 -0.0004 0.0003 0.0006 5.7133 11.4728 32.9056 37.2069 50.3119 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 32.5794 37.1701 50.1823 68.0709 79.9672 96.0932 115.2311 129.6788 155.7000 162.6124 167.3082 180.8210 189.5758 218.2686 236.5218 274.7922 288.4984 366.2808 372.0486 401.4332 424.1934 430.1878 460.9105 498.0748 514.2691 533.6002 564.7138 598.2390 628.0115 643.9355 708.6017 744.0251 758.2956 792.6746 803.9702 831.7884 841.7379 860.1613 870.1469 889.0525 930.9549 937.2408 942.2068 948.8956 969.8797 977.7554 980.5829 985.5885 1051.8637 1052.3240 1065.3014 1085.8102 1092.5973 1114.8156 1115.7970 1135.8496 1164.9455 1167.2384 1186.8265 1207.3457 1208.7889 1221.6531 1236.6206 1248.8517 1270.1807 1286.8780 1289.6069 1307.0901 1319.5145 1335.5859 1343.1999 1351.6913 1376.9515 1391.1837 1402.3334 1420.3981 1433.8264 1455.0063 1460.2260 1468.7607 1470.7294 1474.2533 1475.7043 1478.6380 1485.0471 1485.8129 1490.2077 1494.0381 1500.4429 1526.8306 1534.7679 1572.3880 1603.4320 1644.1081 2975.8254 2980.7328 2994.4465 2999.3405 3002.9771 3018.9612 3038.0608 3054.9392 3057.5061 3068.3278 3071.4056 3081.9217 3101.4217 3101.5396 3104.8313 3114.5671 3122.8003 3130.0867 3133.1935 3139.4646 3145.4104 3179.5763 3184.1622 3.2098 3.9393 3.7677 1.8636 2.7417 3.2085 2.4586 1.1842 2.1370 2.9467 1.4210 2.3330 1.9507 1.6539 2.8844 2.9187 2.5993 2.8366 2.7620 3.6780 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