Gaussian 09 GINC-KIMIK2070 CBGUSER 000058271 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3065.inp" -scrdir="/scratch/" chk=000058271.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 000058271 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 14 14 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 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 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 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 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 14 14 14 15 15 15 9 13 13 14 15 4 6 7 16 5 8 9 17 18 19 20 21 22 23 11 24 10 11 12 25 26 27 28 29 30 31 32 33 34 35 1.4052 1.2963 1.3833 1.4559 1.4561 1.4913 1.5404 1.5405 1.0987 1.3949 1.3949 1.3926 1.0872 1.0953 1.0954 1.0958 1.0957 1.0955 1.0953 1.3948 1.0867 1.3925 1.3949 1.494 1.0868 1.0952 1.0956 1.0948 1.1064 1.0946 1.0953 1.095 1.095 1.0952 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 14 4 4 4 6 6 7 3 3 5 4 4 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 11 1 1 5 9 9 11 8 8 10 10 10 10 26 26 27 1 1 2 2 2 2 30 30 31 2 2 2 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 6 7 16 7 16 16 5 8 8 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 5 10 10 11 12 12 10 25 25 26 27 28 27 28 28 2 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.018 121.0627 121.1992 116.6968 112.4804 112.4849 108.8358 109.8124 106.4305 106.4297 120.02 119.9752 120.0049 119.8247 120.6887 119.4865 111.9707 110.5097 110.793 107.7082 107.823 107.8772 110.7892 110.505 111.9714 107.8742 107.8324 107.7099 120.0002 120.9535 119.0463 119.0581 120.607 120.3349 119.837 121.1243 119.0386 119.9983 119.0777 120.9239 110.7108 111.7572 110.3533 106.9753 109.2743 107.6486 128.1717 120.4932 111.3271 110.0593 110.9281 111.5249 108.6266 108.3778 107.2154 111.3102 111.1289 110.0226 107.2242 108.5567 108.4919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 7 7 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 3 3 8 8 3 3 5 5 4 4 17 17 4 4 24 24 1 1 5 5 9 9 12 12 9 9 9 11 11 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 10 2 29 1 29 1 29 30 31 32 30 31 32 33 34 35 33 34 35 5 8 5 8 5 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 17 9 17 11 24 11 24 1 10 1 10 10 25 10 25 11 12 11 12 8 25 8 25 26 27 28 26 27 28 -90.0006 90.0888 179.9947 -1.1233 0.0983 -178.8675 168.042 -10.9238 78.9073 -41.3366 -160.7731 -89.5567 150.1994 30.7629 154.1168 34.6776 -85.5034 -37.4361 -156.8753 82.9438 62.3221 -117.6922 -62.3079 117.6778 -179.9937 -0.0081 -65.3022 174.625 55.1112 60.785 -59.2879 -178.8017 175.5991 55.5262 -63.9876 -55.1073 -174.6119 65.3158 178.8082 59.3035 -60.7688 63.9935 -55.5111 -175.5834 179.9912 0.0559 0.0056 -179.9298 -179.9902 0.0367 -0.0045 -179.9776 -179.9229 -0.0121 0.0132 179.924 0.01 -179.905 179.9836 0.0686 179.927 -0.1377 0.0176 179.9529 -0.0165 179.8969 -179.9532 -0.0398 52.3705 171.5119 -68.7375 -127.6936 -8.5523 111.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7774 LenP2D= 25360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00134 0.00232 0.00252 0.00685 0.00881 0.00917 0.01077 0.01595 0.01679 0.01915 0.02154 0.02158 0.02165 0.02168 0.02179 0.02209 0.02330 0.03297 0.03832 0.04587 0.05100 0.05403 0.05427 0.05468 0.05475 0.05791 0.07023 0.07191 0.07339 0.07441 0.07528 0.07636 0.15118 0.15402 0.15874 0.15965 0.15992 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16012 0.16022 0.16047 0.16104 0.16171 0.16272 0.16454 0.16780 0.17008 0.18301 0.22263 0.22766 0.23315 0.23722 0.24500 0.24862 0.24960 0.25975 0.26874 0.28475 0.28572 0.28989 0.32644 0.33323 0.33714 0.33866 0.34146 0.34158 0.34171 0.34192 0.34194 0.34201 0.34206 0.34210 0.34220 0.34234 0.34260 0.34297 0.34399 0.34675 0.35096 0.35178 0.35188 0.35926 0.37727 0.38810 0.42335 0.43300 0.44354 0.46131 0.46567 0.46679 0.49158 0.50578 0.68433 RFO step: Lambda=-2.51868516D-08. 1 2 3 0.00127097 0.00000181 0.00000000 0.00000128 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67961 2.47834 2.61330 2.77445 2.76824 2.89524 2.93317 2.93315 2.09593 2.67595 2.67456 2.68973 2.07491 2.09073 2.09088 2.08811 2.08781 2.09088 2.09017 2.67463 2.07319 2.70912 2.66795 2.86373 2.07348 2.08870 2.08678 2.09062 2.09357 2.09463 2.08040 2.09263 2.09344 2.08512 2.09611 2.11673 2.10911 2.11911 2.05203 1.95272 1.94956 1.87245 1.93206 1.87583 1.87703 2.11508 2.10617 2.06178 2.12664 2.08793 2.06788 1.93707 1.93242 1.93886 1.88055 1.88125 1.89162 1.93871 1.93251 1.93621 1.89207 1.87976 1.88255 2.10301 2.08709 2.09299 2.13923 2.05597 2.08671 2.06160 2.09845 2.12311 2.12637 2.08505 2.07177 1.93250 1.93871 1.94448 1.90243 1.85254 1.89047 2.14638 2.15724 1.97938 1.93731 1.88379 1.92995 1.90358 1.89349 1.91560 1.93412 1.92095 1.94385 1.88958 1.88503 1.88870 -0.68241 2.51395 3.01036 -0.15286 -0.03199 3.12924 3.02543 -0.09653 1.99752 -0.08768 -2.18322 -1.06304 3.13494 1.03940 2.20288 0.11332 -1.98139 -1.02023 -3.10980 1.07868 1.08057 -2.08055 -1.09650 2.02557 3.13378 -0.02734 -1.11189 3.08365 0.98089 1.07486 -1.01278 -3.11554 3.12010 1.03246 -1.07030 -0.98937 -3.09266 1.10086 3.10527 1.00198 -1.08768 1.06077 -1.04252 -3.13218 3.13281 0.03316 0.01026 -3.08939 -3.11628 0.01069 0.00637 3.13334 -3.11034 -0.02445 -0.01023 3.07566 -0.00881 3.13127 -3.13573 0.00435 3.10996 -0.03870 0.02143 -3.12723 -0.00531 3.13779 -3.13973 0.00337 0.95099 3.06738 -1.10644 -2.19792 -0.08153 2.02783 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00004 -0.00004 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00006 -0.00026 -0.00002 0.00005 0.00016 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00008 -0.00003 0.00005 0.00001 -0.00006 -0.00006 0.00002 0.00003 -0.00010 0.00001 0.00013 0.00020 0.00000 -0.00024 0.00012 0.00002 -0.00012 -0.00001 0.00001 -0.00002 0.00009 -0.00021 0.00074 0.00018 -0.00076 -0.00025 0.00218 0.00269 0.00333 0.00314 0.00336 0.00051 0.00032 0.00053 -0.00305 -0.00312 -0.00303 -0.00021 -0.00028 -0.00019 -0.00017 -0.00022 -0.00018 -0.00022 -0.00017 -0.00022 0.00007 0.00004 0.00004 0.00003 0.00001 0.00001 0.00012 0.00009 0.00009 0.00024 0.00025 0.00021 0.00027 0.00028 0.00024 0.00018 0.00019 0.00016 -0.00002 -0.00007 0.00003 -0.00003 -0.00005 -0.00005 -0.00009 -0.00009 -0.00022 0.00009 -0.00016 0.00014 0.00004 0.00007 0.00004 0.00007 0.00016 0.00014 -0.00013 -0.00015 0.00007 0.00004 0.00009 0.00006 -0.00091 -0.00082 -0.00087 -0.00093 -0.00084 -0.00089 0.00001 0.00005 0.00003 0.00002 0.00001 0.00006 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00009 -0.00006 -0.00003 -0.00007 -0.00005 0.00005 0.00003 0.00003 0.00000 0.00002 0.00000 0.00008 -0.00005 -0.00004 -0.00003 -0.00012 0.00031 0.00001 0.00010 -0.00022 -0.00031 0.00050 0.00041 0.00044 0.00047 0.00046 -0.00025 -0.00022 -0.00023 -0.00018 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0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00004 -0.00002 0.00008 -0.00003 0.00005 -0.00001 -0.00008 0.00003 -0.00003 0.00000 -0.00017 -0.00004 0.00018 0.00023 0.00003 -0.00023 0.00014 0.00002 -0.00003 -0.00006 -0.00003 -0.00005 -0.00003 0.00010 0.00075 0.00028 -0.00098 -0.00056 0.00267 0.00309 0.00377 0.00361 0.00382 0.00026 0.00010 0.00031 -0.00322 -0.00326 -0.00319 0.00030 0.00027 0.00034 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00005 0.00028 0.00026 0.00025 0.00024 0.00022 0.00021 0.00033 0.00031 0.00030 -0.00017 -0.00017 -0.00019 -0.00011 -0.00010 -0.00013 -0.00020 -0.00019 -0.00022 0.00001 0.00003 0.00004 0.00006 0.00006 -0.00006 0.00003 -0.00009 0.00005 -0.00009 0.00003 -0.00010 -0.00006 -0.00002 0.00007 0.00011 -0.00007 -0.00014 0.00006 -0.00001 0.00002 -0.00002 0.00008 0.00004 -0.00117 -0.00107 -0.00113 -0.00124 -0.00114 -0.00120 2.67971 2.47842 2.61329 2.77447 2.76820 2.89531 2.93314 2.93311 2.09590 2.67593 2.67454 2.68973 2.07492 2.09071 2.09087 2.08810 2.08780 2.09087 2.09016 2.67462 2.07319 2.70917 2.66793 2.86369 2.07348 2.08868 2.08676 2.09064 2.09357 2.09455 2.08040 2.09266 2.09347 2.08511 2.09604 2.11652 2.10909 2.11918 2.05223 1.95266 1.94953 1.87243 1.93212 1.87586 1.87707 2.11513 2.10612 2.06177 2.12665 2.08795 2.06785 1.93705 1.93249 1.93883 1.88054 1.88125 1.89160 1.93869 1.93254 1.93619 1.89206 1.87976 1.88256 2.10304 2.08710 2.09296 2.13926 2.05593 2.08670 2.06158 2.09841 2.12317 2.12637 2.08500 2.07182 1.93248 1.93880 1.94445 1.90248 1.85254 1.89039 2.14641 2.15721 1.97938 1.93715 1.88375 1.93012 1.90382 1.89352 1.91537 1.93427 1.92097 1.94382 1.88952 1.88500 1.88865 -0.68244 2.51405 3.01111 -0.15258 -0.03297 3.12868 3.02811 -0.09344 2.00130 -0.08407 -2.17940 -1.06278 3.13504 1.03971 2.19966 0.11006 -1.98458 -1.01993 -3.10952 1.07902 1.08056 -2.08059 -1.09651 2.02552 3.13376 -0.02739 -1.11161 3.08391 0.98114 1.07511 -1.01256 -3.11533 3.12043 1.03277 -1.07000 -0.98954 -3.09283 1.10067 3.10517 1.00188 -1.08781 1.06058 -1.04271 -3.13239 3.13282 0.03319 0.01030 -3.08933 -3.11622 0.01062 0.00641 3.13324 -3.11028 -0.02453 -0.01019 3.07556 -0.00887 3.13125 -3.13566 0.00446 3.10989 -0.03884 0.02149 -3.12724 -0.00529 3.13776 -3.13964 0.00341 0.94982 3.06631 -1.10757 -2.19916 -0.08267 2.02663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.006393 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.603901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 14 14 14 15 15 15 9 13 13 14 15 4 6 7 16 5 8 9 17 18 19 20 21 22 23 11 24 10 11 12 25 26 27 28 29 30 31 32 33 34 35 1.418 1.3115 1.3829 1.4682 1.4649 1.5321 1.5522 1.5522 1.1091 1.4161 1.4153 1.4233 1.098 1.1064 1.1064 1.105 1.1048 1.1064 1.1061 1.4154 1.0971 1.4336 1.4118 1.5154 1.0972 1.1053 1.1043 1.1063 1.1079 1.1084 1.1009 1.1074 1.1078 1.1034 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 13 14 4 4 4 6 6 7 3 3 5 4 4 9 3 3 3 18 18 19 3 3 3 21 21 22 4 4 11 1 1 5 9 9 11 8 8 10 10 10 10 26 26 27 1 1 2 2 2 2 30 30 31 2 2 2 33 33 34 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 6 7 16 7 16 16 5 8 8 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 5 10 10 11 12 12 10 25 25 26 27 28 27 28 28 2 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.2798 120.8434 121.4163 117.5725 111.8829 111.7016 107.2836 110.6989 107.4772 107.5461 121.1849 120.6745 118.1314 121.8476 119.6294 118.4806 110.9858 110.7195 111.0883 107.7474 107.7879 108.3818 111.08 110.7246 110.9365 108.4077 107.7023 107.8624 120.4937 119.5817 119.9193 122.5686 117.7983 119.5594 118.1212 120.2323 121.6453 121.8318 119.4643 118.7038 110.724 111.0802 111.4105 109.0012 106.143 108.3161 122.9786 123.6009 113.4104 110.9999 107.9334 110.5778 109.0673 108.4892 109.7557 110.8171 110.0622 111.3744 108.2649 108.0042 108.2143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 6 6 7 7 16 16 4 4 4 7 7 7 16 16 16 4 4 4 6 6 6 16 16 16 3 3 8 8 3 3 5 5 4 4 17 17 4 4 24 24 1 1 5 5 9 9 12 12 9 9 9 11 11 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 5 10 2 29 1 29 1 29 30 31 32 30 31 32 33 34 35 33 34 35 5 8 5 8 5 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 17 9 17 11 24 11 24 1 10 1 10 10 25 10 25 11 12 11 12 8 25 8 25 26 27 28 26 27 -39.0993 144.0389 172.4809 -8.7583 -1.8326 179.292 173.3446 -5.5307 114.4496 -5.0238 -125.0893 -60.9077 179.6188 59.5534 126.2159 6.4927 -113.5256 -58.4549 -178.1782 61.8036 61.9119 -119.2068 -62.8249 116.0564 179.5525 -1.5663 -63.7067 176.6799 56.2009 61.5852 -58.0281 -178.5071 178.7687 59.1554 -61.3237 -56.6868 -177.1965 63.0748 177.919 57.4094 -62.3193 60.7779 -59.7317 -179.4604 179.4965 1.9 0.5876 -177.0089 -178.5495 0.6123 0.3652 179.527 -178.2091 -1.4007 -0.5859 176.2225 -0.505 179.4083 -179.6639 0.2494 178.1875 -2.2173 1.2279 -179.1769 -0.304 179.7821 -179.8931 0.193 54.4879 175.7478 -63.3944 -125.9315 -4.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410488 0.000000 4.911170 6.788988 0.000000 3.689491 5.725635 1.491326 0.000000 2.411383 4.429689 2.500232 1.394866 0.000000 5.321043 6.745839 1.540409 2.520655 3.099336 0.000000 5.320171 7.268178 1.540516 2.520810 3.099365 2.520850 0.000000 4.190130 6.282896 2.499703 1.394906 2.416072 3.577384 3.577424 0.000000 1.405185 3.630917 3.778401 2.411884 1.392602 4.390702 4.390664 2.785030 0.000000 2.430244 4.454725 4.280958 2.789632 2.416022 5.074018 5.073867 2.415880 1.392493 0.000000 3.701919 5.745042 3.781490 2.415941 2.789835 4.742701 4.742665 1.394780 2.411936 1.394862 0.000000 2.881002 4.417873 5.774762 4.283458 3.792139 6.523678 6.523925 3.776021 2.514278 1.493962 2.490097 0.000000 1.296307 1.383317 5.530515 4.387487 3.140460 5.613824 6.113540 4.900053 2.291946 3.161516 4.402614 3.403263 0.000000 2.944532 1.455932 7.572385 6.525003 5.161134 7.672256 7.799218 7.119131 4.341105 5.187590 6.545981 5.016992 2.472179 0.000000 3.702668 1.456121 7.703795 6.683405 5.491061 7.450793 8.344958 7.171623 4.736484 5.400330 6.609057 5.241580 2.474007 2.478899 0.000000 5.779803 7.715734 1.098653 2.118741 3.394541 2.130090 2.130172 2.548541 4.530577 4.750585 3.941374 6.212538 6.411352 8.540128 8.586694 0.000000 2.625402 4.303458 2.719289 2.162286 1.087163 2.978462 2.977585 3.405877 2.147484 3.396603 3.876942 4.660234 3.208549 4.940436 5.383481 3.776344 0.000000 4.855391 6.049248 2.198882 2.848433 2.907937 1.095318 2.794233 4.100194 4.181242 5.118049 5.084443 6.508336 5.046260 6.926294 6.754103 3.064098 2.438397 0.000000 6.364016 7.748916 2.180636 3.462495 4.124211 1.095408 2.760240 4.439251 5.451425 6.120889 5.696019 7.584912 6.661844 8.641345 8.431092 2.436020 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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 1.15952 0.83062 0.85682 0.78002 0.94317 0.94233 1.10343 -0.01756 0.25064 0.25913 1.15910 0.83127 0.81774 0.64941 0.97346 1.18541 0.94278 0.09103 0.39538 0.02993 1.17426 0.81405 0.72354 0.59749 0.90013 0.88558 0.86156 0.16158 0.09132 0.05067 1.17435 0.81392 0.75817 0.35220 0.91284 0.92069 0.78016 -0.24762 -0.25703 0.15083 1.17428 0.81389 0.74694 0.53556 0.91988 0.93019 0.80806 0.12837 0.27804 0.25065 1.17425 0.81429 0.72820 0.68088 0.92224 0.89065 0.90068 0.21577 0.18462 0.19805 1.17425 0.81430 0.72804 0.68120 0.92088 0.91409 0.87902 0.21585 0.22858 0.14943 1.17433 0.81401 0.74835 0.54590 0.92872 0.91756 0.79758 0.23816 0.10957 0.25620 1.17431 0.81377 0.76141 0.38521 0.87177 0.94324 0.79991 -0.01266 -0.06350 0.18472 1.17431 0.81388 0.75425 0.36689 0.91460 0.90426 0.80317 -0.08684 -0.16632 0.18481 1.17436 0.81398 0.75209 0.53042 0.91869 0.93213 0.78166 0.06057 0.21571 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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 0 184.15249999999997 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367872 0.000000 5.060297 6.664810 0.000000 3.788925 5.695111 1.532093 0.000000 2.491894 4.288319 2.568906 1.416052 0.000000 5.474955 6.674492 1.552168 2.555229 3.160137 0.000000 5.457439 6.876183 1.552158 2.552485 3.164335 2.553728 0.000000 4.251917 6.435025 2.561814 1.415317 2.428628 3.645720 3.619642 0.000000 1.417989 3.666691 3.887572 2.481564 1.423346 4.489067 4.484604 2.834711 0.000000 2.441716 4.771297 4.410194 2.878272 2.468686 5.206522 5.176946 2.470689 1.433603 0.000000 3.723632 6.043963 3.864580 2.457509 2.801356 4.834479 4.797164 1.415355 2.440577 1.411819 0.000000 2.858881 4.927760 5.925573 4.393685 3.859012 6.678398 6.642564 3.864650 2.557239 1.515422 2.556317 0.000000 1.311479 1.382900 5.392650 4.356035 2.969403 5.463696 5.760753 5.083407 2.379456 3.581150 4.766221 4.026093 0.000000 2.854252 1.468174 7.601060 6.513377 5.126723 7.831162 7.693527 7.089052 4.264272 5.131874 6.496509 4.946299 2.479885 0.000000 3.699595 1.464890 7.400780 6.622060 5.254059 7.123698 7.616752 7.489682 4.861239 6.024850 7.227904 6.238859 2.483993 2.508474 0.000000 5.908603 7.663039 1.109116 2.141765 3.447924 2.161806 2.162711 2.588679 4.623329 4.854410 4.002089 6.342511 6.353373 8.558177 8.438067 0.000000 2.720009 3.934795 2.775423 2.179029 1.097995 3.041680 3.026388 3.427085 2.173019 3.454402 3.898332 4.727490 2.761347 4.909971 4.715540 3.830087 0.000000 4.976951 5.853785 2.205290 2.852142 2.931269 1.106367 2.825411 4.135736 4.234958 5.210144 5.137459 6.618266 4.747583 7.076860 6.180061 3.094602 2.470783 0.000000 6.521222 7.609793 2.201966 3.514733 4.193267 1.106448 2.792702 4.534014 5.558346 6.268117 5.810803 7.754368 6.457462 8.783897 7.966463 2.500192 3.973482 1.787333 0.000000 5.608176 6.857572 2.205543 2.794229 3.445058 1.104980 3.522191 3.589829 4.579957 5.124646 4.684250 6.530538 5.601963 8.056191 7.277160 2.519268 3.539146 1.786608 1.793404 0.000000 5.588150 7.200838 2.205310 2.794229 3.459228 3.521847 1.104820 3.547028 4.580727 5.079983 4.622604 6.474947 6.100183 7.835652 8.097463 2.516509 3.524611 3.847127 3.804139 4.379420 0.000000 6.503159 7.782768 2.202023 3.513009 4.193946 2.787863 1.106448 4.515902 5.552940 6.243853 5.782042 7.723795 6.707448 8.655455 8.406388 2.505122 3.956606 3.156043 2.569383 3.803441 1.793566 0.000000 4.948110 6.085154 2.204434 2.842803 2.928016 2.830536 1.106072 4.104111 4.220705 5.169372 5.091582 6.570154 5.092294 6.911052 6.758807 3.094638 2.445569 2.652510 3.172168 3.848537 1.785267 1.788403 0.000000 5.348745 7.521392 2.762584 2.177099 3.426493 3.878639 3.844381 1.097084 3.931739 3.457292 2.180779 4.736371 6.163467 8.183990 8.545509 2.322548 4.339397 4.604154 4.581196 3.762389 3.701298 4.556973 4.567844 0.000000 4.602457 6.926932 4.736487 3.446203 3.898559 5.732654 5.684969 2.175991 3.434268 2.164528 1.097241 2.753455 5.700141 7.265929 8.139783 4.674922 4.995404 6.134108 6.658469 5.490901 5.408784 6.620796 6.078373 2.502278 0.000000 2.746803 4.644470 6.394876 4.892836 4.180849 7.218123 6.882964 4.527341 2.832609 2.168784 3.313540 1.105295 3.961477 4.369295 6.046156 6.897853 4.909000 7.059371 8.279515 7.210445 6.632932 7.986895 6.692020 5.437508 3.571161 0.000000 3.947560 6.026398 6.407341 4.902540 4.639783 7.256873 7.183038 4.073541 3.475850 2.172491 2.660409 1.104275 5.121229 5.986574 7.329144 6.652755 5.600589 7.338095 8.302834 7.043709 6.919085 8.239660 7.251564 4.750378 2.394636 1.798859 0.000000 2.904451 4.614976 6.417282 4.907026 4.240033 6.943809 7.243155 4.496392 2.903064 2.178176 3.267039 1.106310 3.820787 4.704695 5.798599 6.891600 5.009982 6.794616 8.044768 6.683661 7.215442 8.306028 7.101591 5.388052 3.486354 1.767925 1.791978 0.000000 2.134360 2.087396 4.951551 4.114108 2.827373 4.739265 5.441014 4.998895 2.681352 3.946450 4.922630 4.635803 1.107871 3.438052 2.599443 5.935454 2.447281 3.945246 5.699178 4.821355 5.966191 6.293177 4.788783 6.019790 5.909384 4.779641 5.682989 4.382659 0.000000 3.550277 2.133200 8.466738 7.309386 5.946023 8.642274 8.674724 7.775327 4.955791 5.651507 7.053486 5.217974 3.182006 1.108430 2.814152 9.393641 5.813842 7.899375 9.624596 8.762459 8.827364 9.649086 7.928670 8.868190 7.730860 4.663665 6.198442 4.787750 4.070524 0.000000 2.348657 2.088750 7.193932 6.002658 4.686698 7.627123 7.283137 6.434305 3.679902 4.378571 5.743094 4.111205 2.521939 1.100900 3.417541 8.083347 4.654256 6.992473 8.611717 7.862749 7.292205 8.302381 6.592279 7.514987 6.452772 3.408656 5.113837 4.044190 3.615519 1.799408 0.000000 3.673579 2.127131 8.078714 7.113944 5.723925 8.315862 7.972224 7.796126 5.026633 5.980875 7.302107 5.877517 3.238222 1.107372 2.797336 9.076018 5.356394 7.502503 9.197877 8.658403 8.095460 8.880454 7.098255 8.879507 8.106796 5.211082 6.904749 5.738108 4.101155 1.798165 1.806210 0.000000 4.400922 2.127575 7.898365 7.233088 5.857806 7.637448 7.912690 8.192114 5.575929 6.806176 8.000055 7.053770 3.250004 2.792517 1.107801 8.974012 5.186193 6.638029 8.399785 7.918460 8.378400 8.644950 6.961409 9.242876 8.943571 6.745398 8.153255 6.707863 3.404616 3.190750 3.771909 2.625127 0.000000 3.881288 2.114789 6.866741 6.233755 4.952856 6.393889 7.170012 7.190879 4.797977 6.025205 7.093986 6.447111 2.571317 3.439428 1.103395 7.901188 4.336725 5.416328 7.187425 6.505074 7.778155 7.883258 6.342545 8.197404 8.048896 6.422204 7.524198 6.004360 2.198969 3.811804 4.201913 3.782312 1.791898 0.000000 4.301600 2.135570 8.270504 7.408107 6.059709 7.956849 8.599133 8.160924 5.507726 6.520388 7.770668 6.527461 3.184488 2.826010 1.109211 9.271657 5.636703 7.045960 8.827651 7.995436 9.073500 9.408096 7.785398 9.219101 8.604566 6.353300 7.578663 5.927282 3.338476 2.680300 3.800474 3.215783 1.793649 1.792469 0.000000 0.7779325 0.3315757 0.2525341 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7751 LenP2D= 25227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.36D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -615.676682459213 -615.760691226569 -0.084008767356 -615.933523523887 -0.172832297318 -615.126449169693 0.807074354195 -615.905819036329 -0.779369866636 -616.014884804575 -0.109065768246 -616.015464619980 -0.000579815406 -616.015601419969 -0.000136799988 -616.015623534641 -0.000022114672 -616.015554617518 0.000068917124 -616.015554444698 0.000000172820 -616.015554927563 -0.000000482866 -616.015554958959 -0.000000031396 -616.015555013618 -0.000000054658 -616.015555014745 -0.000000001128 -616.015555014911 -0.000000000166 -616.015555014910 0.000000000001 -616.015555014906 0.000000000004 -616.015555015 18 6.136266032974e+02 -3.375303836426e+03 1.173631468042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21355040e+00 -4.33871740e-01 7.66254395e-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 7 7 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 0.016978181 -0.001698489 -0.015462430 -0.007393886 -0.009523075 -0.009722912 -0.013732523 -0.015092689 0.000138014 -0.007292065 -0.005441813 0.000181745 -0.003738944 -0.005199663 -0.000333304 -0.000611721 0.000960070 0.002914485 -0.001521890 0.001992781 -0.001771741 -0.006388804 0.008161123 0.003280915 0.002540251 -0.013382184 -0.007531450 0.002422679 0.027194371 0.002799759 -0.006616602 0.000918814 0.000952981 0.004511013 0.005523420 -0.001993707 0.012821195 -0.004892139 0.022342432 -0.002078392 0.001630550 -0.006649730 -0.004310211 0.002707299 0.004362770 -0.004495114 0.005101625 0.002101684 0.001841116 -0.004786623 -0.001904895 0.005573285 -0.003253795 -0.002331389 -0.005553042 -0.004536290 0.000145946 0.001595968 0.002064418 0.005909406 -0.000670536 0.004162901 -0.004721728 -0.005551300 -0.004634318 0.000476812 0.005727547 -0.003220930 -0.001742283 -0.007309966 -0.000580891 0.001451107 0.001872003 0.006685138 0.000941187 0.007161988 -0.001977464 -0.003782788 -0.003078778 0.004399039 0.002301802 0.009028143 0.000396506 0.002439700 -0.000097573 -0.000939349 0.003346746 0.003830897 0.007296986 -0.006709811 -0.005672863 0.001552697 -0.002883535 0.004058503 -0.003733398 0.004101571 0.002828910 -0.004101285 -0.003028270 -0.004387306 -0.000300873 0.004655112 0.007709836 0.006547530 0.005725799 0.027194371 0.006479639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.032758068289 -616.032783195823 -0.000025127534 -616.032783245323 -0.000000049500 -616.032783266507 -0.000000021184 -616.032783282323 -0.000000015816 -616.032783283587 -0.000000001264 -616.032783283671 -0.000000000084 -616.032783283689 -0.000000000019 -616.032783284 8 6.127609657931e+02 -3.348049902400e+03 1.160559504081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.033244 -13.969595 -9.963161 -9.939155 -9.921723 -9.918660 -9.896872 -9.891692 -9.890955 -9.882894 -9.881501 -9.880050 -9.874894 -9.873507 -9.869726 -0.886074 -0.820438 -0.754900 -0.713743 -0.667575 -0.664892 -0.658312 -0.623389 -0.603582 -0.594385 -0.546727 -0.523228 -0.502409 -0.490289 -0.458205 -0.444507 -0.423250 -0.411259 -0.403524 -0.389169 -0.374057 -0.372268 -0.364141 -0.362411 -0.359121 -0.354435 -0.347820 -0.342102 -0.328356 -0.323411 -0.313216 -0.307832 -0.293700 -0.288869 -0.280149 -0.274820 -0.266716 -0.232309 -0.194747 -0.189115 -0.162297 -0.033730 -0.013826 0.015018 0.073610 0.088833 0.090704 0.094841 0.113260 0.116448 0.117760 0.121122 0.122373 0.130371 0.134216 0.143161 0.152870 0.156480 0.162247 0.171739 0.176274 0.176845 0.182084 0.183212 0.189028 0.192322 0.195935 0.198580 0.203551 0.204693 0.213602 0.225992 0.229748 0.234287 0.247195 0.254360 0.260925 0.264542 0.271386 0.288189 0.292685 0.301495 0.305129 0.308865 0.314625 0.329336 0.330701 0.333429 0.340788 0.346527 0.361180 0.366522 0.386558 0.396848 0.397882 0.401909 0.415333 0.422334 0.426427 0.433002 0.444250 0.449423 0.455427 0.464755 0.482683 0.494736 0.511354 0.517655 0.524638 0.539245 0.548291 0.573687 0.592759 0.623844 0.638729 0.657411 0.661770 0.665897 0.695519 0.702692 0.727094 0.760317 0.788922 0.809295 0.839421 0.867335 0.871048 0.902777 0.919159 0.922120 0.959643 0.966342 0.988953 1.001310 1.023306 1.031902 1.052665 1.061334 1.085457 1.093151 1.094647 1.103245 1.111011 1.115066 1.131082 1.136108 1.138780 1.144613 1.195546 1.205881 1.212226 1.225883 1.236905 1.252235 1.313869 1.349712 1.378826 1.402249 1.469607 1.505628 22.345537 22.467271 22.518344 22.557058 22.574359 22.593626 22.630853 22.633835 22.657579 22.697101 22.714108 22.744407 22.824084 31.475645 31.576975 22.047569 22.045885 15.956979 15.957969 15.957609 15.955249 15.958851 15.955222 15.955174 15.954838 15.953278 15.954844 15.957235 15.957208 15.956154 1.874676 1.897761 1.523054 1.433179 1.511656 1.460716 1.582106 1.640639 1.348304 1.501968 1.496582 1.505119 1.428147 1.300204 1.314109 1.315275 1.013594 1.237194 1.211489 1.460035 1.204628 1.084145 1.170840 1.030536 1.088968 1.107625 1.000394 1.158875 0.990118 1.146595 1.299085 1.275399 1.140144 1.337831 1.216933 1.226845 1.400540 1.353039 1.297785 1.729168 1.541117 1.605725 1.438426 1.664107 1.258477 1.335449 1.239831 1.141776 1.150637 1.133192 1.501137 1.141728 1.059445 1.169253 1.124971 1.190709 0.989080 0.919925 1.038944 0.896877 1.005781 1.112353 1.322058 1.266308 1.232811 1.134708 1.011889 1.053850 1.526872 1.114120 1.285172 1.364819 1.293024 1.365082 1.138253 1.686026 1.338318 1.479233 1.459620 1.333910 1.311172 1.363464 1.297920 1.693556 1.462850 1.970346 1.435150 1.304048 1.348141 1.770752 1.437119 1.960151 1.939225 2.190947 2.176051 1.930470 2.019054 2.176294 1.674554 2.180001 2.217433 2.294038 1.929903 2.464476 1.962755 2.141090 2.097170 1.919134 1.639125 2.801281 2.103250 1.784956 2.307947 2.566257 2.363351 2.475570 2.915410 2.122403 2.071477 2.262854 2.264405 2.317809 2.303683 2.511865 2.652484 2.841905 2.757306 2.867393 3.077444 3.046072 3.162908 2.920120 3.055605 2.801677 2.606750 2.507017 2.644316 2.868721 2.720816 2.634603 2.745972 2.624013 2.646212 2.732837 2.621438 2.613919 2.813794 2.584323 2.800988 2.778775 2.657749 2.721039 2.605822 2.653406 2.814772 2.736413 3.527411 3.106459 3.533552 3.523641 57.410153 57.395633 57.392447 57.411611 57.395784 57.410146 57.403800 57.397580 57.398530 57.384547 57.389363 57.399733 57.384245 80.073350 80.069099 6.127609657931D+02 PT4172.800S 2017-05-22T21:12:02.000+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 N N 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 -0.108121 -0.075508 -0.260174 0.641506 -0.585859 -0.709639 -0.705633 -0.530380 0.141834 0.336993 -0.424547 -0.832552 -0.197963 -0.629548 -0.611949 0.210140 0.257812 0.213809 0.211648 0.226496 0.229714 0.209906 0.214906 0.238103 0.234961 0.244053 0.219738 0.225733 0.208523 0.236349 0.263801 0.210919 0.226735 0.235695 0.232500 0.00000 -9.91866 -9.89687 -9.89169 -9.89096 -9.88289 -9.88150 -9.88005 -9.87489 -9.87351 -9.86973 -0.88607 -0.82044 -0.75490 -0.71374 -0.66758 -0.66489 -0.65831 -0.62339 -0.60358 -0.59438 -0.54673 -0.52323 -0.50241 -0.49029 -0.45820 -0.44451 -0.42325 -0.41126 -0.40352 -0.38917 -0.37406 -0.37227 -0.36414 -0.36241 -0.35912 -0.35443 -0.34782 -0.34210 -0.32836 -0.32341 -0.31322 -0.30783 -0.29370 -0.28887 -0.28015 -0.27482 -0.26672 -0.23231 -0.19475 -0.18911 -0.16230 -0.03373 -0.01383 0.01502 0.07361 0.08883 0.09070 0.09484 0.11326 0.11645 0.11776 0.12112 0.12237 0.13037 0.13422 0.14316 0.15287 0.15648 0.16225 0.17174 0.17627 0.17684 0.18208 0.18321 0.18903 0.19232 0.19593 0.19858 0.20355 0.20469 0.21360 0.22599 0.22975 0.23429 0.24720 0.25436 0.26092 0.26454 0.27139 0.28819 0.29268 0.30149 0.30513 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0.75429 0.41631 0.91139 0.89446 0.77262 -0.13026 -0.14774 0.20798 1.17440 0.81403 0.75179 0.53862 0.91433 0.93068 0.76592 0.04245 0.20155 0.26303 1.17420 0.81430 0.72455 0.71881 0.91111 0.89102 0.92544 0.20211 0.20343 0.24238 1.17443 0.81434 0.77470 0.39541 0.84283 0.85086 0.87358 0.03512 0.16828 0.22684 1.17424 0.81440 0.73255 0.70382 0.90650 0.92681 0.85874 0.17420 0.18767 0.15083 1.17426 0.81441 0.73519 0.68703 0.92869 0.86393 0.89379 0.17617 0.14947 0.16785 0.51822 0.27551 0.51662 0.25104 0.51185 0.28217 0.51127 0.28027 0.51100 0.26174 0.51087 0.26069 0.51128 0.28171 0.51166 0.27895 0.51700 0.25493 0.51750 0.25783 0.50675 0.25363 0.51249 0.27846 0.50818 0.26468 0.51426 0.26709 0.51039 0.26895 0.50276 0.20891 0.51086 0.26935 0.51070 0.26150 0.51158 0.26383 0.51012 0.26181 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 N N 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 -0.129815 -0.081199 -0.244250 0.608237 -0.560387 -0.697929 -0.694125 -0.507821 0.074176 0.332644 -0.396806 -0.807349 -0.156392 -0.629770 -0.590780 0.206268 0.232335 0.205986 0.208460 0.227253 0.228434 0.207012 0.209385 0.228061 0.224679 0.239622 0.209049 0.227137 0.218652 0.220656 0.288326 0.219795 0.227794 0.224591 0.228069 0.00000 1.08169962e+00 -9.46608062e-01 4.35150533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7494 -2.4060 1.1060 3.8173 -74.3316 -86.8204 -94.4885 -6.3851 1.5610 -1.9624 10.8819 -1.6069 -9.2750 -6.3851 1.5610 -1.9624 52.2142 7.7565 -9.5787 5.9190 -24.0646 1.1839 10.0209 -4.8953 -1.0045 -4.7398 -3665.7740 -1643.1330 -400.5886 -83.8710 24.1231 -34.3813 85.7356 26.2379 93.0537 -902.3426 -735.3478 -361.9697 18.5126 16.2909 -2.0541 0 -616.0327833 6.709E-9 1.488E-5 8.090423,-1.1946982,-6.8957248,-4.7471506,1.1605744,-1.4589787 C01 [X(C13H20N2)] 1.0816996 -0.9466081 0.4351505 @ 0.000013169 0.000037823 -0.000025469 0.000034783 0.000018101 0.000065803 -0.000039629 -0.000036643 -0.000007625 0.000038803 0.000015282 -0.000001004 -0.000029550 0.000004752 0.000002994 0.000001079 0.000009803 -0.000010023 0.000003337 0.000008155 0.000007442 0.000000176 -0.000012605 0.000006915 0.000010888 -0.000039665 0.000004636 -0.000014282 0.000044196 -0.000002058 0.000016688 -0.000002524 -0.000000560 -0.000011658 -0.000011132 -0.000007368 -0.000000836 -0.000036638 -0.000011014 0.000007347 0.000017209 -0.000018876 -0.000014653 -0.000003065 -0.000013721 0.000009392 0.000003997 -0.000004695 0.000006442 0.000000440 -0.000002280 -0.000005140 0.000002792 -0.000002110 0.000004193 -0.000000239 0.000001634 -0.000003704 -0.000001744 -0.000005640 0.000000639 -0.000000399 -0.000000285 0.000004459 0.000003754 -0.000007298 -0.000003180 0.000002825 -0.000003060 0.000002441 0.000003363 -0.000006567 -0.000005584 -0.000003063 0.000002005 0.000000790 -0.000002860 0.000008501 0.000010241 -0.000002107 0.000003200 -0.000003109 0.000004404 0.000005054 -0.000001431 0.000002579 0.000012473 -0.000013639 -0.000011146 0.000006624 0.000000034 -0.000008332 -0.000008697 -0.000007203 0.000008771 -0.000002112 -0.000002085 0.000000907 0.000008533 0.000001835 -0.000007827 0.000000244 -0.000011051 -0.000009164 0.000004403 184.15249999999997 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000058271 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4032.inp" -scrdir="/scratch/" chk=000058271-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 000058271 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 14 14 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 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 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 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 (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| 0.000301 0.000063 0.082504 0.026260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.321358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.6966528642 190 440 190 56 56 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 35 35 35 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 0 184.15249999999997 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367872 0.000000 5.060297 6.664811 0.000000 3.788925 5.695111 1.532093 0.000000 2.491893 4.288319 2.568907 1.416053 0.000000 5.474956 6.674493 1.552168 2.555229 3.160138 0.000000 5.457439 6.876184 1.552159 2.552486 3.164336 2.553728 0.000000 4.251917 6.435025 2.561813 1.415316 2.428627 3.645719 3.619642 0.000000 1.417989 3.666692 3.887573 2.481564 1.423346 4.489068 4.484604 2.834711 0.000000 2.441715 4.771298 4.410194 2.878271 2.468685 5.206522 5.176946 2.470689 1.433602 0.000000 3.723632 6.043964 3.864580 2.457508 2.801355 4.834479 4.797163 1.415355 2.440576 1.411819 0.000000 2.858880 4.927760 5.925573 4.393685 3.859011 6.678398 6.642563 3.864650 2.557239 1.515422 2.556317 0.000000 1.311479 1.382900 5.392651 4.356035 2.969403 5.463697 5.760753 5.083407 2.379456 3.581150 4.766221 4.026093 0.000000 2.854252 1.468174 7.601060 6.513377 5.126722 7.831162 7.693527 7.089052 4.264271 5.131873 6.496509 4.946299 2.479884 0.000000 3.699595 1.464890 7.400781 6.622060 5.254058 7.123698 7.616752 7.489681 4.861239 6.024849 7.227903 6.238859 2.483993 2.508474 0.000000 5.908604 7.663040 1.109117 2.141765 3.447925 2.161807 2.162712 2.588679 4.623329 4.854410 4.002089 6.342511 6.353374 8.558177 8.438067 0.000000 2.720008 3.934795 2.775423 2.179029 1.097996 3.041681 3.026388 3.427085 2.173019 3.454402 3.898332 4.727490 2.761347 4.909970 4.715540 3.830088 0.000000 4.976951 5.853786 2.205290 2.852143 2.931270 1.106367 2.825411 4.135736 4.234959 5.210144 5.137458 6.618266 4.747584 7.076860 6.180062 3.094602 2.470784 0.000000 6.521222 7.609793 2.201966 3.514733 4.193268 1.106448 2.792702 4.534014 5.558346 6.268117 5.810803 7.754368 6.457463 8.783897 7.966463 2.500192 3.973483 1.787334 0.000000 5.608176 6.857572 2.205543 2.794229 3.445059 1.104980 3.522191 3.589829 4.579957 5.124646 4.684250 6.530538 5.601963 8.056191 7.277160 2.519268 3.539147 1.786607 1.793404 0.000000 5.588149 7.200838 2.205310 2.794228 3.459228 3.521846 1.104820 3.547027 4.580727 5.079983 4.622602 6.474946 6.100183 7.835652 8.097463 2.516509 3.524611 3.847126 3.804139 4.379420 0.000000 6.503159 7.782768 2.202023 3.513010 4.193947 2.787862 1.106448 4.515902 5.552940 6.243853 5.782042 7.723795 6.707448 8.655455 8.406388 2.505123 3.956607 3.156043 2.569383 3.803441 1.793567 0.000000 4.948110 6.085155 2.204434 2.842804 2.928017 2.830536 1.106071 4.104111 4.220705 5.169372 5.091581 6.570154 5.092295 6.911052 6.758807 3.094639 2.445569 2.652510 3.172167 3.848536 1.785267 1.788403 0.000000 5.348745 7.521393 2.762584 2.177099 3.426493 3.878639 3.844382 1.097084 3.931740 3.457292 2.180778 4.736370 6.163467 8.183990 8.545509 2.322548 4.339397 4.604154 4.581195 3.762389 3.701298 4.556973 4.567844 0.000000 4.602456 6.926932 4.736487 3.446203 3.898559 5.732654 5.684969 2.175991 3.434268 2.164528 1.097241 2.753454 5.700141 7.265928 8.139783 4.674922 4.995404 6.134109 6.658468 5.490901 5.408783 6.620796 6.078373 2.502278 0.000000 2.746803 4.644471 6.394876 4.892836 4.180848 7.218123 6.882964 4.527341 2.832609 2.168785 3.313540 1.105295 3.961478 4.369295 6.046156 6.897853 4.909000 7.059372 8.279515 7.210445 6.632932 7.986896 6.692021 5.437508 3.571161 0.000000 3.947560 6.026398 6.407341 4.902540 4.639782 7.256873 7.183038 4.073541 3.475850 2.172491 2.660409 1.104275 5.121229 5.986574 7.329143 6.652755 5.600588 7.338095 8.302833 7.043709 6.919084 8.239660 7.251564 4.750378 2.394635 1.798859 0.000000 2.904451 4.614976 6.417283 4.907026 4.240033 6.943809 7.243155 4.496392 2.903064 2.178176 3.267039 1.106310 3.820786 4.704695 5.798598 6.891601 5.009982 6.794617 8.044768 6.683662 7.215441 8.306028 7.101591 5.388053 3.486354 1.767925 1.791979 0.000000 2.134360 2.087397 4.951551 4.114108 2.827373 4.739265 5.441014 4.998894 2.681352 3.946449 4.922629 4.635803 1.107872 3.438052 2.599444 5.935454 2.447281 3.945246 5.699178 4.821355 5.966190 6.293177 4.788783 6.019790 5.909383 4.779641 5.682988 4.382659 0.000000 3.550278 2.133200 8.466738 7.309386 5.946023 8.642275 8.674724 7.775327 4.955790 5.651507 7.053486 5.217974 3.182005 1.108430 2.814151 9.393642 5.813842 7.899375 9.624596 8.762459 8.827363 9.649086 7.928671 8.868190 7.730859 4.663665 6.198442 4.787750 4.070524 0.000000 2.348657 2.088751 7.193932 6.002658 4.686697 7.627124 7.283137 6.434304 3.679902 4.378571 5.743094 4.111204 2.521939 1.100900 3.417541 8.083347 4.654255 6.992474 8.611717 7.862749 7.292204 8.302381 6.592279 7.514987 6.452771 3.408656 5.113837 4.044190 3.615520 1.799408 0.000000 3.673579 2.127131 8.078714 7.113944 5.723924 8.315862 7.972224 7.796125 5.026633 5.980875 7.302106 5.877517 3.238221 1.107372 2.797336 9.076018 5.356393 7.502503 9.197877 8.658403 8.095459 8.880454 7.098255 8.879507 8.106795 5.211083 6.904749 5.738107 4.101155 1.798166 1.806210 0.000000 4.400923 2.127575 7.898366 7.233089 5.857806 7.637449 7.912690 8.192114 5.575929 6.806176 8.000055 7.053770 3.250004 2.792518 1.107802 8.974013 5.186193 6.638029 8.399786 7.918460 8.378400 8.644951 6.961410 9.242876 8.943571 6.745398 8.153256 6.707863 3.404617 3.190750 3.771909 2.625127 0.000000 3.881288 2.114788 6.866740 6.233755 4.952856 6.393889 7.170011 7.190878 4.797977 6.025205 7.093985 6.447110 2.571317 3.439428 1.103395 7.901188 4.336724 5.416327 7.187425 6.505074 7.778154 7.883258 6.342544 8.197403 8.048895 6.422204 7.524198 6.004359 2.198969 3.811803 4.201913 3.782311 1.791898 0.000000 4.301600 2.135570 8.270504 7.408108 6.059709 7.956849 8.599133 8.160924 5.507726 6.520388 7.770668 6.527460 3.184487 2.826010 1.109211 9.271658 5.636703 7.045960 8.827651 7.995436 9.073500 9.408097 7.785398 9.219101 8.604566 6.353300 7.578662 5.927281 3.338476 2.680300 3.800475 3.215783 1.793649 1.792469 0.000000 C13H20N2 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 0 184.15249999999997 AuxInfo=1/0/N:6,7,12,14,15,11,8,5,13,3,10,4,9,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2/rA:35N2NCC3C3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s4;s1s5;s9;s8s10;s10;s1s2;s2;s2;s3;s5;s6;s6;s6;s7;s7;s7;s8;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7779325 0.3315756 0.2525341 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= 8515 NPrTT= 42570 LenC2= 7751 LenP2D= 25227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.36D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -615.710189712296 -615.775963658307 -0.065773946010 -615.950224289777 -0.174260631471 -615.200170203265 0.750054086512 -615.936686251062 -0.736516047796 -616.031783735859 -0.095097484797 -616.032440096691 -0.000656360832 -616.032581735432 -0.000141638741 -616.032628222118 -0.000046486686 -616.032758532825 -0.000130310707 -616.032758099747 0.000000433079 -616.032758860839 -0.000000761092 -616.032758890665 -0.000000029826 -616.032758957774 -0.000000067109 -616.032758958477 -0.000000000703 -616.032758958600 -0.000000000123 -616.032758958614 -0.000000000014 -616.032758959 17 6.127611436857e+02 -3.348050435180e+03 1.160559879672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123628. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 4.71D+02 1.63D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 9.31D+01 1.80D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 4.09D-01 6.13D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 8.06D-05 7.22D-04. 52 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 6.28D-09 7.18D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 4.18D-13 4.39D-08. 2 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 3.78D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.259 14.756 174.654 -3.707 -0.307 102.490 400.426 48.514 316.106 -10.012 -0.494 159.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1885S 2017-05-22T21:20:01.000+02:00 -14.03325 -13.96958 -9.96315 -9.93916 -9.92172 -9.91865 -9.89687 -9.89169 -9.89094 -9.88288 -9.88149 -9.88005 -9.87488 -9.87351 -9.86973 -0.88607 -0.82043 -0.75490 -0.71374 -0.66757 -0.66489 -0.65831 -0.62339 -0.60358 -0.59438 -0.54672 -0.52323 -0.50241 -0.49028 -0.45820 -0.44450 -0.42325 -0.41126 -0.40352 -0.38917 -0.37405 -0.37226 -0.36414 -0.36241 -0.35912 -0.35443 -0.34782 -0.34210 -0.32835 -0.32341 -0.31321 -0.30783 -0.29370 -0.28887 -0.28014 -0.27481 -0.26671 -0.23231 -0.19475 -0.18911 -0.16229 -0.03372 -0.01383 0.01503 0.07361 0.08884 0.09071 0.09485 0.11327 0.11648 0.11777 0.12112 0.12238 0.13038 0.13422 0.14316 0.15286 0.15647 0.16224 0.17179 0.17629 0.17686 0.18211 0.18322 0.18904 0.19234 0.19594 0.19859 0.20356 0.20470 0.21360 0.22600 0.22975 0.23429 0.24720 0.25436 0.26094 0.26455 0.27141 0.28820 0.29270 0.30151 0.30514 0.30889 0.31465 0.32936 0.33074 0.33344 0.34083 0.34654 0.36134 0.36657 0.38657 0.39683 0.39791 0.40191 0.41540 0.42236 0.42651 0.43307 0.44428 0.44946 0.45553 0.46478 0.48269 0.49475 0.51136 0.51766 0.52464 0.53925 0.54832 0.57370 0.59277 0.62384 0.63872 0.65743 0.66175 0.66580 0.69545 0.70269 0.72708 0.76031 0.78894 0.80930 0.83943 0.86733 0.87107 0.90278 0.91917 0.92212 0.95965 0.96637 0.98897 1.00131 1.02331 1.03189 1.05266 1.06133 1.08542 1.09316 1.09465 1.10324 1.11101 1.11505 1.13109 1.13612 1.13879 1.14462 1.19560 1.20586 1.21224 1.22592 1.23691 1.25224 1.31390 1.34974 1.37885 1.40227 1.46964 1.50566 22.34555 22.46729 22.51834 22.55706 22.57436 22.59363 22.63087 22.63384 22.65758 22.69710 22.71412 22.74442 22.82409 31.47564 31.57699 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 N N 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 -0.129977 -0.081417 -0.244137 0.608080 -0.560214 -0.697904 -0.694203 -0.507977 0.074236 0.332819 -0.396793 -0.807388 -0.156108 -0.629583 -0.590743 0.206260 0.232246 0.205976 0.208450 0.227248 0.228447 0.207012 0.209411 0.228064 0.224634 0.239627 0.209052 0.227127 0.218612 0.220619 0.288284 0.219782 0.227798 0.224591 0.228071 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 N N C C C C C C C C C C C C C -0.129977 -0.081417 -0.037877 0.608080 -0.327968 -0.056229 -0.049334 -0.279913 0.074236 0.332819 -0.172159 -0.131583 0.062504 0.099101 0.089716 0.00000 -1.09153661e+00 -9.83491142e-01 -3.10892988e-01 2.33259391e+02 1.47564778e+01 1.74653565e+02 -3.70720978e+00 -3.07012572e-01 1.02489593e+02 -6.8262 -4.9162 -0.0005 -0.0002 0.0000 6.5947 23.7023 40.8967 61.8205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5707 40.6057 61.8078 72.7403 90.8723 95.4640 117.9675 130.0196 168.5303 180.4377 210.5307 213.0813 233.9985 253.9986 260.0659 292.6440 307.4629 347.5002 379.6160 394.3029 432.6252 457.9325 471.7710 511.3448 532.9718 638.9617 651.8356 701.8684 737.0864 770.9615 822.8796 859.5482 876.5429 888.3036 916.0220 931.1771 941.5869 951.6245 953.0381 994.4032 1044.9562 1058.5841 1065.3290 1083.3226 1095.8210 1114.1195 1131.2977 1136.3323 1143.4376 1179.9178 1211.9885 1237.9511 1244.1233 1270.2342 1310.2110 1320.9854 1367.9095 1369.8456 1374.1579 1391.5582 1392.5932 1395.6738 1414.3686 1421.6362 1441.2348 1453.4828 1457.7985 1466.6745 1467.1687 1473.3204 1473.5169 1478.1455 1483.8271 1485.8689 1498.6769 1510.0195 1576.9109 1607.3322 1645.5465 2949.5403 2958.4712 2970.4288 2973.7046 2976.0540 2978.4446 2980.5677 3019.4157 3031.6751 3054.4685 3062.0748 3069.7502 3074.9086 3079.8738 3081.9790 3084.4270 3108.1928 3108.8538 3110.9877 3133.3504 2.6150 2.5926 3.1058 3.1100 1.5490 2.3665 1.1421 1.0740 2.8331 3.0080 1.6848 1.2006 1.7266 1.7036 2.5694 2.9331 3.6996 2.7795 3.4643 2.6543 3.0709 3.4960 3.0660 3.9732 2.9367 6.5763 4.2712 3.6383 2.5445 4.9454 1.3478 2.9921 2.3916 2.1321 1.1880 2.1818 1.3815 1.6277 1.4536 1.5990 1.5411 1.3600 1.6494 1.9069 1.2232 2.5579 1.6891 1.9882 1.3694 1.8378 1.8904 2.9770 2.9990 1.4745 1.3237 1.9716 4.4302 1.5151 1.1980 2.2783 1.2368 1.3117 1.1499 2.2756 1.2299 1.0572 1.0445 1.0469 1.0494 1.0990 1.1212 1.0547 1.1292 1.0517 1.7816 1.5847 6.3645 6.3242 6.0403 1.0364 1.0369 1.0348 1.0355 1.0365 1.0837 1.0862 1.1002 1.1009 1.0963 1.0999 1.0991 1.1003 1.0995 1.1002 1.0976 1.0867 1.0974 1.0895 1.0965 0.0009 0.0025 0.0070 0.0097 0.0075 0.0127 0.0094 0.0107 0.0474 0.0577 0.0440 0.0321 0.0557 0.0648 0.1024 0.1480 0.2061 0.1978 0.2941 0.2431 0.3386 0.4319 0.4021 0.6121 0.4915 1.5819 1.0692 1.0560 0.8145 1.7319 0.5377 1.3025 1.0826 0.9912 0.5873 1.1146 0.7216 0.8685 0.7779 0.9316 0.9915 0.8979 1.1029 1.3186 0.8654 1.8707 1.2737 1.5126 1.0549 1.5075 1.6361 2.6880 2.7350 1.4017 1.3388 2.0271 4.8842 1.6751 1.3329 2.5994 1.4132 1.5054 1.3553 2.7097 1.5051 1.3160 1.3079 1.3268 1.3309 1.4056 1.4343 1.3578 1.4648 1.3681 2.3576 2.1290 9.3245 9.6264 9.6367 5.3122 5.3472 5.3796 5.3950 5.4088 5.6640 5.6852 5.9096 5.9618 6.0261 6.0765 6.1025 6.1294 6.1447 6.1574 6.1525 6.1852 6.2491 6.2124 6.3425 0.1824 0.4517 1.4698 3.0830 0.1295 0.7008 0.4132 0.1147 0.3645 1.5237 0.8849 0.2045 0.6621 0.8092 0.6239 0.1881 9.1597 17.2674 0.4243 1.6412 2.3136 3.7521 4.0035 4.1757 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