Gaussian 09 GINC-KIMIK2075 CBGUSER 000000170 EM64L-G09RevD.01 15-Apr-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 300.1881999999998 0 1 AuxInfo=1/0/N:20,21,18,19,12,11,22,15,10,14,13,16,23,17,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.1,23.1/rA:37O1OO1NN2NNN2NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;s4s10;s6s10;s4s7;s5s13;s6;s1s8s14;s7s8s9;s15;s15;s18;s19;s20s21;s2s3s22;s11;s11;s12;s12;s4;s6;s7;s18;s19;s20;s21;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20008.inp" -scrdir="/scratch/" chk=000000170.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 000000170 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 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 18 18 19 19 20 20 21 21 22 16 23 37 23 11 13 28 10 14 12 15 29 13 17 30 16 17 17 35 36 11 12 24 25 26 27 14 16 18 19 20 31 21 32 22 33 22 34 23 1.2292 1.3612 0.981 1.2353 1.4395 1.3757 1.0141 1.2999 1.374 1.4314 1.3926 1.0149 1.3752 1.3727 1.0138 1.3851 1.3067 1.3706 1.0141 1.0142 1.5166 1.5077 1.0945 1.0943 1.0953 1.0959 1.3501 1.5091 1.4039 1.4038 1.3949 1.0866 1.3949 1.0877 1.3948 1.0869 1.3948 1.0864 1.4545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 11 11 13 10 12 12 15 13 13 17 16 17 17 35 5 5 11 4 4 4 10 10 24 6 6 6 10 10 26 4 4 7 5 5 13 6 6 18 1 1 8 7 7 8 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 13 28 28 14 15 29 29 17 30 30 17 35 36 36 11 12 12 10 24 25 24 25 25 10 26 27 26 27 27 7 14 14 13 16 16 18 19 19 8 14 14 8 9 9 20 31 31 21 32 32 22 33 33 22 34 34 21 23 23 3 22 22 111.8362 123.6452 119.388 116.9652 117.966 124.1389 119.1057 116.7525 121.6569 116.8633 121.4799 119.5051 121.4566 121.1685 117.3749 124.9916 118.2196 116.7886 110.568 109.8963 110.0293 108.7955 108.8712 108.6385 107.061 111.7979 111.245 108.7457 108.8493 109.0556 122.8355 118.3365 118.828 124.4892 116.8003 118.7105 120.6471 120.6209 118.732 122.6487 119.2317 118.1195 123.1801 113.8955 122.9245 120.6312 121.6666 117.7022 120.6378 120.2436 119.1187 120.0029 118.8903 121.1067 119.9972 117.5773 122.4255 119.999 120.0062 119.9948 122.1085 112.4755 125.4159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 13 13 13 28 28 28 11 11 28 28 14 14 10 10 15 15 15 29 29 29 12 12 29 29 17 17 30 30 13 13 30 30 17 17 16 16 35 35 36 36 5 5 5 12 12 12 5 5 5 11 11 11 4 4 7 7 5 5 13 13 6 6 19 19 6 6 18 18 15 15 31 31 15 15 32 32 18 18 33 33 19 19 34 34 20 20 21 21 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 11 11 11 11 11 11 13 13 13 13 10 10 14 14 12 12 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 3 22 10 24 25 10 24 25 7 14 7 14 11 12 13 16 10 26 27 10 26 27 18 19 18 19 4 14 4 14 8 9 8 9 1 14 7 9 7 8 7 8 4 24 25 4 24 25 6 26 27 6 26 27 5 16 5 16 1 8 1 8 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 23 21 23 20 23 20 23 2 3 2 3 -0.0177 -179.9531 0.6912 120.809 -119.6067 -179.7917 -59.6739 59.9104 179.5523 -0.4528 0.0244 -179.9807 0.0951 179.9781 0.2364 -179.823 -178.014 -59.0156 63.1758 2.6257 121.6241 -116.1844 -0.0084 -179.9833 179.3657 -0.6092 -179.9893 0.0158 -0.0165 179.9887 -0.012 179.9614 -179.9836 -0.0102 179.9362 0.0007 0.0034 -179.9677 -0.0314 179.9421 -179.9682 0.0053 -0.5211 -121.2964 120.4672 179.5944 58.8191 -59.4173 -89.8911 149.1558 30.4592 90.0015 -30.9517 -149.6482 -0.067 179.9935 179.9281 -0.0114 0.1216 -179.9407 -179.9342 0.0035 -179.9815 -0.08 -0.0062 179.8954 179.9769 -0.0129 0.0015 -179.9883 0.0008 179.9774 -179.9045 0.072 0.0084 -179.9888 179.9983 0.0011 0.0092 179.9595 -179.9668 -0.0165 -0.0138 -179.9641 179.9833 0.033 179.9454 0.0126 -0.1043 179.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 10672 LenP2D= 33907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00284 0.00451 0.00534 0.00769 0.00924 0.01216 0.01359 0.01368 0.01835 0.01901 0.01945 0.02010 0.02047 0.02068 0.02087 0.02099 0.02134 0.02154 0.02157 0.02158 0.02205 0.02225 0.02255 0.02305 0.02392 0.02462 0.02646 0.05280 0.05847 0.05917 0.06403 0.06661 0.07006 0.09447 0.10062 0.10862 0.13338 0.13996 0.15439 0.15687 0.15894 0.15995 0.16006 0.16011 0.16081 0.16125 0.16362 0.20783 0.21569 0.22022 0.22284 0.22916 0.23102 0.23368 0.24000 0.24214 0.24787 0.24859 0.24938 0.24994 0.25108 0.25258 0.26091 0.26930 0.28866 0.29858 0.30251 0.32435 0.34192 0.34353 0.34405 0.34655 0.35096 0.35181 0.35259 0.35494 0.36833 0.38393 0.41343 0.41878 0.42137 0.42723 0.45140 0.45223 0.45339 0.45371 0.45462 0.45593 0.45942 0.46451 0.46555 0.46897 0.47917 0.48711 0.49672 0.50988 0.51317 0.51837 0.52279 0.56245 0.63968 0.66724 0.89360 0.92244 RFO step: Lambda=-1.45081250D-07. 1 2 3 0.00295761 0.00000271 0.00000000 0.00000207 0.00000106 0.00000106 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 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 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 2.38178 2.66975 1.87883 2.37942 2.79897 2.61679 1.92893 2.47935 2.67193 2.78235 2.62747 1.92954 2.64118 2.67458 1.93240 2.71789 2.48797 2.61988 1.92230 1.92382 2.91036 2.87573 2.10229 2.08320 2.08900 2.08556 2.64613 2.80722 2.70647 2.70861 2.65043 2.06816 2.64480 2.07354 2.68427 2.06998 2.68997 2.06670 2.78388 1.88430 2.04950 2.09493 2.11318 2.08212 2.21528 2.02025 2.04520 2.06102 2.08924 2.10633 2.11569 2.14454 2.01727 2.08021 2.12259 2.07517 2.08531 1.89759 1.92502 1.90682 1.91448 1.93781 1.88225 1.96727 1.90244 1.91090 1.94011 1.86745 1.87297 2.07509 2.10764 2.10011 2.07789 2.10286 2.09593 2.14403 2.07640 2.06276 2.10718 2.16039 2.01532 2.16565 2.01346 2.10381 2.10036 2.10646 2.07630 2.11099 2.07984 2.09232 2.11573 2.10194 2.06552 2.10575 2.09984 2.07759 2.07076 2.07302 2.13940 2.10818 1.96803 2.20698 -0.00800 3.13462 -0.66412 1.43570 -2.78143 2.23910 -1.94426 0.12179 -2.84698 0.32289 0.53562 -2.57770 -0.08836 3.03683 -0.33166 2.93207 -1.70516 0.45767 2.50166 1.35864 -2.76171 -0.71772 -0.03367 3.11163 -3.09650 0.04880 -3.11195 0.00150 0.27359 -2.89615 -0.06896 3.09709 2.82620 -0.29094 -3.05309 0.11347 0.00547 3.12141 -0.35353 2.81157 3.09550 -0.02258 0.56801 -1.53832 2.66623 -2.55708 1.61977 -0.45887 -1.99546 2.14584 0.10603 1.13009 -1.01180 -3.05161 0.21363 -3.04961 -2.89929 0.12066 -0.27284 2.84293 2.99215 -0.17526 -3.13313 -0.00426 0.00479 3.13365 3.13686 0.00332 -0.00120 -3.13474 -0.00746 3.13588 -3.13655 0.00679 0.00019 -3.13858 3.13368 -0.00509 0.00632 -3.13606 -3.13698 0.00382 -0.00266 3.13975 3.13615 -0.00462 -3.13308 0.00961 0.00769 -3.13280 0.00007 -0.00005 0.00000 0.00005 0.00002 0.00010 0.00002 -0.00003 0.00011 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -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 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 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0.00011 -0.00010 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00013 -0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00039 -0.00037 -0.00066 -0.00500 -0.00497 -0.00526 -0.00010 -0.00017 0.00456 0.00449 -0.00014 0.00047 -0.00041 -0.00006 -0.00147 -0.00142 -0.00145 0.00142 0.00147 0.00145 0.00293 0.00243 0.00000 -0.00051 -0.00077 -0.00071 -0.00181 -0.00175 0.00048 0.00037 0.00149 0.00138 -0.00066 -0.00087 0.00034 0.00047 0.00268 0.00257 0.00056 0.00045 0.00060 0.00084 0.00077 -0.00001 0.00023 0.00016 -0.00179 -0.00186 -0.00171 -0.00119 -0.00127 -0.00112 0.00054 0.00020 0.00047 0.00014 0.00007 0.00030 0.00043 0.00065 -0.00035 -0.00013 0.00015 0.00037 0.00036 0.00039 -0.00012 -0.00009 -0.00007 0.00002 -0.00029 -0.00020 0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00004 -0.00013 -0.00013 0.00006 0.00007 0.00003 0.00004 -0.00005 -0.00007 -0.00006 -0.00008 2.38177 2.66976 1.87883 2.37938 2.79907 2.61700 1.92904 2.47936 2.67164 2.78228 2.62744 1.92950 2.64110 2.67456 1.93241 2.71782 2.48802 2.61983 1.92229 1.92382 2.91033 2.87572 2.10224 2.08320 2.08905 2.08558 2.64622 2.80735 2.70647 2.70860 2.65044 2.06816 2.64481 2.07355 2.68426 2.06998 2.68996 2.06670 2.78393 1.88430 2.04918 2.09456 2.11287 2.08223 2.21529 2.02043 2.04520 2.06103 2.08920 2.10658 2.11581 2.14485 2.01739 2.08034 2.12233 2.07525 2.08550 1.89769 1.92472 1.90682 1.91460 1.93798 1.88216 1.96742 1.90244 1.91096 1.94007 1.86733 1.87292 2.07498 2.10765 2.10021 2.07785 2.10297 2.09583 2.14402 2.07642 2.06275 2.10719 2.16037 2.01534 2.16559 2.01359 2.10374 2.10035 2.10648 2.07628 2.11101 2.07988 2.09227 2.11574 2.10190 2.06555 2.10574 2.09982 2.07762 2.07076 2.07298 2.13944 2.10822 1.96800 2.20697 -0.00797 3.13464 -0.66451 1.43534 -2.78209 2.23411 -1.94923 0.11653 -2.84708 0.32272 0.54018 -2.57321 -0.08849 3.03730 -0.33208 2.93201 -1.70664 0.45625 2.50021 1.36006 -2.76023 -0.71627 -0.03074 3.11406 -3.09651 0.04829 -3.11272 0.00079 0.27178 -2.89790 -0.06848 3.09746 2.82770 -0.28956 -3.05375 0.11259 0.00582 3.12187 -0.35085 2.81414 3.09606 -0.02213 0.56861 -1.53748 2.66700 -2.55709 1.62000 -0.45871 -1.99724 2.14398 0.10432 1.12889 -1.01307 -3.05273 0.21416 -3.04941 -2.89882 0.12080 -0.27277 2.84322 2.99258 -0.17462 -3.13348 -0.00439 0.00494 3.13402 3.13721 0.00371 -0.00133 -3.13483 -0.00753 3.13590 -3.13684 0.00659 0.00021 -3.13853 3.13366 -0.00508 0.00628 -3.13610 -3.13711 0.00369 -0.00260 3.13982 3.13618 -0.00459 -3.13313 0.00954 0.00763 -3.13288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.009045 0.002957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.523600e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 18 18 19 19 20 20 21 21 22 16 23 37 23 11 13 28 10 14 12 15 29 13 17 30 16 17 17 35 36 11 12 24 25 26 27 14 16 18 19 20 31 21 32 22 33 22 34 23 1.2604 1.4128 0.9942 1.2591 1.4812 1.3847 1.0207 1.312 1.4139 1.4724 1.3904 1.0211 1.3977 1.4153 1.0226 1.4382 1.3166 1.3864 1.0172 1.018 1.5401 1.5218 1.1125 1.1024 1.1055 1.1036 1.4003 1.4855 1.4322 1.4333 1.4025 1.0944 1.3996 1.0973 1.4205 1.0954 1.4235 1.0937 1.4732 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 23 11 11 13 10 12 12 15 13 13 17 16 17 17 35 5 5 11 4 4 4 10 10 24 6 6 6 10 10 26 4 4 7 5 5 13 6 6 18 1 1 8 7 7 8 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 13 28 28 14 15 29 29 17 30 30 17 35 36 36 11 12 12 10 24 25 24 25 25 10 26 27 26 27 27 7 14 14 13 16 16 18 19 19 8 14 14 8 9 9 20 31 31 21 32 32 22 33 33 22 34 34 21 23 23 3 22 22 107.9622 117.4278 120.0308 121.0764 119.2967 126.9261 115.752 117.1815 118.0878 119.7046 120.6839 121.2201 122.8731 115.5808 119.1872 121.6154 118.8986 119.4794 108.724 110.2958 109.2526 109.6917 111.0286 107.8452 112.7161 109.002 109.4866 111.1603 106.9972 107.3133 118.8938 120.759 120.3273 119.0546 120.485 120.0881 122.8436 118.9687 118.1873 120.7324 123.7815 115.4694 124.0826 115.363 120.5395 120.3418 120.6913 118.9629 120.9511 119.1663 119.881 121.2222 120.4321 118.3455 120.6506 120.3119 119.0373 118.6458 118.7754 122.5788 120.7896 112.7598 126.4505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 13 13 13 28 28 28 11 11 28 28 14 14 10 10 15 15 15 29 29 29 12 12 29 29 17 17 30 30 13 13 30 30 17 17 16 16 35 35 36 36 5 5 5 12 12 12 5 5 5 11 11 11 4 4 7 7 5 5 13 13 6 6 19 19 6 6 18 18 15 15 31 31 15 15 32 32 18 18 33 33 19 19 34 34 20 20 21 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 11 11 11 11 11 11 13 13 13 13 10 10 14 14 12 12 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 3 22 10 24 25 10 24 25 7 14 7 14 11 12 13 16 10 26 27 10 26 27 18 19 18 19 4 14 4 14 8 9 8 9 1 14 7 9 7 8 7 8 4 24 25 4 24 25 6 26 27 6 26 27 5 16 5 16 1 8 1 8 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 21 23 21 23 20 23 20 23 2 3 2 -0.4585 179.6006 -38.0511 82.2598 -159.3643 128.2911 -111.3979 6.978 -163.1198 18.5001 30.6888 -147.6913 -5.0625 173.9976 -19.0029 167.995 -97.6987 26.2227 143.3345 77.8445 -158.2341 -41.1223 -1.9291 178.2833 -177.4165 2.796 -178.3014 0.0859 15.6755 -165.9372 -3.9511 177.45 161.9294 -16.6694 -174.9294 6.5012 0.3135 178.8436 -20.256 161.0913 177.3589 -1.2938 32.5446 -88.1395 152.7636 -146.5101 92.8058 -26.2911 -114.3313 122.9476 6.0749 64.7492 -57.9719 -174.8446 12.2398 -174.7297 -166.1171 6.9134 -15.6327 162.8878 171.4376 -10.0419 -179.5149 -0.244 0.2743 179.5451 179.7287 0.1901 -0.0688 -179.6074 -0.4277 179.6726 -179.711 0.3892 0.0112 -179.8272 179.5465 -0.2919 0.3623 -179.6831 -179.7359 0.2187 -0.1525 179.8947 179.6879 -0.2649 -179.5123 0.5509 0.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1881999999998 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5.688854 2.432714 7.624596 8.881148 9.813413 4.653971 4.747269 3.837257 6.500902 6.640162 1.433333 7.994417 8.704295 2.458650 0.000000 9.370381 3.714854 2.914317 5.865808 6.470967 3.746643 8.254712 9.741769 10.612497 5.176080 4.761682 4.453303 7.088822 7.362846 2.459223 8.814249 9.486568 1.402546 2.818252 0.000000 9.803177 2.788138 3.717627 6.391845 6.920607 3.718853 8.585073 10.043867 10.810444 5.797817 5.633750 5.022467 7.520466 7.806461 2.465090 9.210745 9.759308 2.830327 1.399567 2.445936 0.000000 10.202657 2.403433 2.441261 6.564452 7.278181 4.252206 8.889151 10.455804 11.199323 6.036341 5.657609 5.292854 7.800215 8.145057 2.862431 9.599109 10.136130 2.459720 2.452827 1.420452 1.423473 0.000000 11.612737 1.412772 1.259133 7.767449 8.691898 5.725074 10.080938 11.776977 12.381678 7.432165 6.918228 6.731961 9.061083 9.501810 4.334993 10.971126 11.378417 3.789939 3.816563 2.490490 2.540633 1.473168 0.000000 5.250496 8.342833 7.555219 2.138813 3.007270 3.971449 4.079584 5.353646 6.335152 2.182696 1.112481 3.175521 2.920340 3.222637 4.309218 4.542449 5.154084 3.999584 5.530103 5.018181 6.299605 6.097572 7.267642 0.000000 6.080879 6.777575 6.327323 2.117975 3.351708 2.836611 4.509332 6.064819 6.874892 2.192164 1.102380 2.752509 3.339270 3.815382 2.872961 5.296828 5.737485 2.804968 3.896809 3.775461 4.640500 4.606418 5.840187 1.790110 0.000000 5.824104 7.474889 6.928929 4.309209 3.193355 2.109451 6.281534 6.881770 8.455713 2.179982 2.927418 1.105454 4.886534 4.433834 2.712885 5.632871 7.110376 2.683524 4.117180 4.039867 5.102807 5.092284 6.454774 3.111952 2.930843 0.000000 4.844049 8.411046 8.266862 4.537254 2.482928 2.114227 6.055215 6.172458 7.986936 2.125013 3.535799 1.103630 4.706620 3.895462 3.366487 4.849042 6.621658 3.989413 4.500874 5.374553 5.763521 6.149437 7.598196 4.021669 3.802109 1.779373 0.000000 5.697592 8.190039 8.030170 1.020747 3.705678 4.515122 2.667230 4.790801 4.926474 3.269252 2.179224 4.450976 2.102061 3.300854 4.788630 4.575814 4.047872 5.043300 5.421954 5.842859 6.169181 6.373191 7.483097 2.863008 2.363602 4.968648 5.253656 0.000000 6.207197 6.754778 7.173033 4.453927 3.572861 1.021067 6.185412 6.872230 8.204914 2.922462 3.760768 2.125272 4.972959 4.681425 2.067085 5.848675 6.982140 3.375244 2.574884 4.525717 3.969795 4.785637 6.242565 4.668521 3.495376 2.983874 2.388301 4.733518 0.000000 5.100798 10.724763 10.513766 2.609194 4.521589 6.642408 1.022584 3.307724 2.576428 4.771471 4.022012 6.239285 2.101320 3.339463 7.188138 3.851357 2.127423 7.459344 7.876068 8.336126 8.706348 8.933321 10.024926 4.308480 4.669880 6.802765 6.776032 2.564281 6.732061 0.000000 7.532402 5.827980 4.960626 4.668122 4.740324 2.754263 6.991648 8.162750 9.329337 3.461954 3.280423 2.754869 5.695925 5.720205 2.202054 7.101332 8.092497 1.094425 3.460792 2.156737 3.924543 3.441121 4.646977 3.352508 2.641044 2.072424 3.698978 5.002922 3.762602 7.239830 0.000000 8.437349 4.827137 5.851958 5.758388 5.741623 2.654098 7.655723 8.774149 9.712952 4.895562 5.177843 4.125391 6.595478 6.669278 2.188926 7.929257 8.636849 3.453175 1.097271 3.915496 2.166325 3.445875 4.704034 6.083573 4.458110 4.633774 4.600862 5.649293 2.350570 7.969653 4.372350 0.000000 9.915551 4.058592 2.581790 6.360649 7.078689 4.646188 8.751512 10.284787 11.117595 5.768673 5.215100 5.125679 7.608819 7.919122 3.455658 9.363462 10.006960 2.173328 3.913469 1.095384 3.431964 2.166803 2.669808 5.251437 4.279475 4.530870 6.059685 6.358701 5.500566 8.771160 2.487389 5.010699 0.000000 10.621558 2.423635 4.020879 7.196264 7.787023 4.598812 9.290502 10.778778 11.443216 6.727116 6.570151 5.977278 8.303094 8.630596 3.457270 10.007813 10.453571 3.923931 2.167927 3.434645 1.093651 2.175686 2.762315 7.291950 5.580816 6.135944 6.654075 6.877623 4.670775 9.380520 5.018066 2.498216 4.329488 0.000000 5.594489 12.855910 12.843534 4.891794 6.096159 8.573627 2.606006 3.263110 1.017238 6.714996 6.293845 8.169053 3.984463 4.748110 9.280834 4.505092 2.118435 9.734001 9.857147 10.660978 10.769647 11.162300 12.275273 6.621766 6.995215 8.865616 8.487276 4.844186 8.456934 2.458478 9.551204 9.754498 11.165594 11.342297 0.000000 4.750837 13.953832 13.893236 5.656219 6.092263 9.027092 3.277295 2.504365 1.018044 6.986084 6.880703 8.417884 4.447313 4.719871 9.929922 3.939785 2.043845 10.424165 10.629113 11.495004 11.676970 12.098734 13.312297 7.132252 7.748553 9.122674 8.531880 5.888709 8.879270 3.578467 10.133740 10.483910 12.010513 12.309918 1.755343 0.000000 13.344936 0.994233 2.367834 9.391557 10.433182 7.380364 11.612672 13.392446 13.841082 9.213204 8.689396 8.520820 10.687116 11.200285 6.017798 12.662210 12.921352 5.686593 5.176176 4.440912 3.777023 3.248131 1.962337 9.107439 7.594553 8.331136 9.341653 8.979303 7.738335 11.492419 6.592325 5.818790 4.589375 3.390590 13.641744 14.786775 0.000000 0.6948206 0.0864518 0.0815308 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 10966 LenP2D= 34771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1094.19297794218 -1092.46510433622 1.727873605954 -1094.01763875552 -1.552534419297 -1094.57751840227 -0.559879646755 -1094.55517332348 0.022345078792 -1094.63873665146 -0.083563327974 -1094.67891355844 -0.040176906984 -1094.68048236476 -0.001568806322 -1094.68071188696 -0.000229522196 -1094.68077232115 -0.000060434189 -1094.68077933528 -0.000007014130 -1094.68074548296 0.000033852322 -1094.68074967922 -0.000004196261 -1094.68074793179 0.000001747427 -1094.68075004348 -0.000002111694 -1094.68075010526 -0.000000061776 -1094.68075010584 -0.000000000577 -1094.68075010586 -0.000000000024 -1094.68075010593 -0.000000000068 -1094.68075011 19 1.091284838020e+03 -6.047021787058e+03 2.116123244089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43432955e+00 -4.34174234e+00 -2.08615644e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 7 7 7 7 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 0.013083088 0.045794511 0.014775387 0.004646148 0.008083290 -0.033707369 0.024989252 -0.004163472 0.029276371 -0.038098044 -0.010729086 -0.013953602 0.016027841 -0.002779223 0.005862978 0.026395248 0.000956906 -0.019997692 0.008635526 -0.040980972 -0.007255703 -0.028406244 0.005367734 -0.006725016 -0.014115555 -0.003040786 -0.004833324 0.006803438 0.004197540 0.011565067 0.009055325 0.000388588 0.002815948 -0.016621456 -0.000165729 0.002612834 0.015021379 -0.009408659 0.001760448 -0.026653305 0.053923833 0.004161873 -0.022875524 -0.003387282 0.003552724 0.024120006 -0.031717709 -0.000822391 -0.009601803 0.016235820 0.001200923 0.007740060 -0.003480851 0.016744536 0.005230963 0.003318733 -0.013427366 -0.009400637 -0.003602622 0.011196860 -0.019601848 0.001632753 -0.015832583 0.014395360 0.002380775 -0.003604366 -0.016374411 -0.003101470 0.005745211 0.005002152 -0.009102814 0.006222672 0.008997161 -0.006779972 -0.006479701 0.006424387 -0.008240986 0.005142090 -0.000086585 0.004223384 0.006165391 0.002145662 -0.008781710 -0.001384754 -0.004331340 0.003707004 -0.001443705 -0.007444208 -0.005629925 -0.003399339 -0.004951021 -0.000912328 0.003130027 -0.004472543 0.000955824 -0.004778275 0.006217402 0.000274970 0.002231741 0.006766165 0.000924759 -0.000684336 -0.002158008 -0.002014056 -0.001057592 0.003857627 0.005141110 0.002382593 0.009638341 0.000512119 0.002841441 0.053923833 0.013861042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.71380444976 -1094.71384642997 -0.000041980210 -1094.71384512620 0.000001303771 -1094.71384672281 -0.000001596610 -1094.71384678257 -0.000000059762 -1094.71384680673 -0.000000024158 -1094.71384680841 -0.000000001683 -1094.71384680849 -0.000000000074 -1094.71384680856 -0.000000000069 -1094.71384681 9 1.089724522653e+03 -6.056289160550e+03 2.121480070562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800397 -18.753312 -18.711859 -14.080729 -14.060211 -14.040660 -14.040441 -14.012408 -13.984810 -10.036447 -10.026964 -10.015898 -9.983389 -9.973600 -9.967655 -9.957596 -9.955369 -9.936090 -9.921382 -9.921051 -9.920544 -9.918012 -9.917817 -1.003124 -0.961414 -0.922006 -0.917679 -0.911376 -0.882408 -0.860629 -0.842986 -0.812946 -0.785834 -0.734864 -0.704828 -0.693121 -0.662545 -0.660879 -0.615718 -0.603755 -0.597523 -0.567127 -0.556148 -0.548474 -0.541506 -0.512037 -0.503087 -0.486016 -0.475003 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0.000064382 0.000039690 -0.000024204 -0.000018364 -0.000016831 -0.000053575 -0.000032553 0.000018531 0.000039721 0.000026581 0.000066298 -0.000002896 0.000045895 -0.000032985 -0.000071684 0.000011924 -0.000026019 0.000035575 0.000013731 0.000011625 0.000011144 0.000006834 -0.000001236 -0.000064272 0.000171564 0.000073635 -0.000090488 -0.000109118 -0.000087849 0.000035338 -0.000006162 0.000014505 -0.000026104 -0.000060335 -0.000085488 0.000010720 -0.000052103 -0.000041491 0.000005190 0.000000393 0.000003057 0.000001623 -0.000004083 -0.000009894 -0.000010673 -0.000000313 0.000011061 -0.000011282 0.000012467 -0.000000621 0.000002977 -0.000012450 0.000005414 0.000007647 0.000059391 -0.000070632 -0.000006858 0.000003153 -0.000020546 -0.000007627 -0.000006960 0.000009865 0.000002043 -0.000001833 0.000009403 0.000009889 0.000005601 0.000008919 0.000013690 0.000052252 -0.000037893 -0.000001558 0.000018658 -0.000000977 0.000031924 0.000015155 -0.000022004 -0.000003505 0.000009517 0.000004500 -0.000001550 0.000000789 0.000004554 0.000005052 -0.000001027 -0.000002294 0.000006201 -0.000006806 -0.000000325 0.000002748 -0.000031832 0.000026403 0.000002460 0.000011829 0.000008880 0.000001254 -0.000003285 0.000000780 300.1881999999998 AuxInfo=1/0/N:20,21,18,19,12,11,22,15,10,14,13,16,23,17,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.1,23.1/rA:37O1OO1NN2NNN2NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;s4s10;s6s10;s4s7;s5s13;s6;s1s8s14;s7s8s9;s15;s15;s18;s19;s20s21;s2s3s22;s11;s11;s12;s12;s4;s6;s7;s18;s19;s20;s21;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000000170 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H14N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1881999999998 0 1 AuxInfo=1/0/N:20,21,18,19,12,11,22,15,10,14,13,16,23,17,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.1,23.1/rA:37O1OO1NN2NNN2NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;s4s10;s6s10;s4s7;s5s13;s6;s1s8s14;s7s8s9;s15;s15;s18;s19;s20s21;s2s3s22;s11;s11;s12;s12;s4;s6;s7;s18;s19;s20;s21;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5702.inp" -scrdir="/scratch/" chk=000000170-Freq.chk nprocshared=12 mem=21GB #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 000000170 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 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000066 0.108965 0.028433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.048118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.3707300659 258 608 258 82 82 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 37 37 37 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 0 300.1881999999998 AuxInfo=1/0/N:20,21,18,19,12,11,22,15,10,14,13,16,23,17,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.1,23.1/rA:37O1OO1NN2NNN2NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;s4s10;s6s10;s4s7;s5s13;s6;s1s8s14;s7s8s9;s15;s15;s18;s19;s20s21;s2s3s22;s11;s11;s12;s12;s4;s6;s7;s18;s19;s20;s21;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.425523 0.000000 12.207359 2.324327 0.000000 4.833131 8.572897 8.287706 0.000000 2.924836 9.517198 9.311507 2.807445 0.000000 6.266142 6.425669 6.536395 4.169070 3.445535 0.000000 4.113168 10.793503 10.626209 2.396094 3.698254 6.151437 0.000000 2.347305 12.509563 12.373691 4.200016 3.762262 6.970955 2.413496 0.000000 4.693081 13.023899 12.948791 4.762924 5.542374 8.310965 2.367743 2.347425 0.000000 4.198561 8.316992 8.014636 2.455653 1.312013 2.492809 4.159900 4.823522 6.305282 0.000000 5.061223 7.863465 7.381197 1.481150 2.492342 3.193907 3.718181 5.081811 6.056497 1.540099 0.000000 5.202800 7.606830 7.362798 3.803213 2.442723 1.472359 5.644626 6.182260 7.765506 1.521768 2.644689 0.000000 3.663061 9.838958 9.615490 1.384746 2.425484 4.851013 1.397652 2.815918 3.645581 2.764877 2.449662 4.259273 0.000000 2.424345 10.308492 10.088754 2.421079 1.413923 4.611744 2.427060 2.472416 4.155269 2.352884 2.814569 3.750572 1.400272 0.000000 7.505920 5.078241 5.163059 4.656832 4.607416 1.390397 6.870208 8.021441 9.132236 3.465099 3.633746 2.561416 5.623909 5.648304 0.000000 1.260385 11.759707 11.565465 3.775573 2.517351 5.889868 2.855781 1.438244 3.678172 3.702305 4.274760 4.957667 2.500636 1.485515 7.025888 0.000000 3.537699 12.076068 11.953294 3.677653 4.164264 7.048514 1.415325 1.316580 1.386381 4.966707 4.849533 6.422623 2.412319 2.771363 7.932660 2.401020 0.000000 8.022891 4.863038 4.316182 4.886284 5.128109 2.478786 7.245485 8.533124 9.590169 3.846799 3.662904 3.052094 5.990978 6.107391 1.432199 7.529181 8.392439 0.000000 8.528987 4.187698 4.891777 5.511659 5.688853 2.432714 7.624596 8.881148 9.813413 4.653971 4.747269 3.837256 6.500902 6.640161 1.433333 7.994416 8.704295 2.458650 0.000000 9.370381 3.714854 2.914318 5.865807 6.470967 3.746643 8.254711 9.741769 10.612497 5.176079 4.761682 4.453302 7.088822 7.362846 2.459222 8.814249 9.486569 1.402546 2.818252 0.000000 9.803177 2.788138 3.717627 6.391844 6.920607 3.718853 8.585072 10.043867 10.810444 5.797817 5.633750 5.022466 7.520465 7.806460 2.465090 9.210745 9.759308 2.830327 1.399567 2.445935 0.000000 10.202657 2.403433 2.441261 6.564452 7.278180 4.252206 8.889151 10.455804 11.199323 6.036340 5.657610 5.292853 7.800215 8.145057 2.862430 9.599109 10.136130 2.459720 2.452827 1.420453 1.423473 0.000000 11.612738 1.412772 1.259133 7.767449 8.691898 5.725074 10.080938 11.776978 12.381678 7.432165 6.918228 6.731961 9.061084 9.501810 4.334993 10.971126 11.378417 3.789939 3.816564 2.490490 2.540633 1.473169 0.000000 5.250496 8.342832 7.555219 2.138813 3.007271 3.971450 4.079583 5.353646 6.335152 2.182697 1.112481 3.175521 2.920341 3.222637 4.309218 4.542449 5.154084 3.999584 5.530103 5.018180 6.299604 6.097572 7.267642 0.000000 6.080880 6.777575 6.327324 2.117975 3.351708 2.836611 4.509332 6.064819 6.874892 2.192164 1.102381 2.752509 3.339270 3.815382 2.872961 5.296828 5.737485 2.804968 3.896809 3.775460 4.640499 4.606418 5.840187 1.790110 0.000000 5.824105 7.474889 6.928929 4.309209 3.193355 2.109451 6.281534 6.881770 8.455713 2.179981 2.927418 1.105454 4.886534 4.433833 2.712885 5.632871 7.110376 2.683524 4.117179 4.039866 5.102807 5.092284 6.454774 3.111952 2.930843 0.000000 4.844049 8.411047 8.266863 4.537254 2.482928 2.114227 6.055215 6.172457 7.986936 2.125013 3.535800 1.103630 4.706619 3.895462 3.366488 4.849042 6.621659 3.989414 4.500874 5.374553 5.763522 6.149437 7.598197 4.021670 3.802109 1.779374 0.000000 5.697592 8.190039 8.030170 1.020747 3.705679 4.515123 2.667230 4.790801 4.926474 3.269253 2.179224 4.450976 2.102061 3.300854 4.788631 4.575814 4.047872 5.043300 5.421954 5.842859 6.169181 6.373191 7.483098 2.863009 2.363602 4.968648 5.253656 0.000000 6.207198 6.754778 7.173034 4.453927 3.572861 1.021067 6.185412 6.872231 8.204915 2.922462 3.760768 2.125272 4.972960 4.681425 2.067085 5.848676 6.982141 3.375243 2.574883 4.525717 3.969794 4.785637 6.242565 4.668521 3.495376 2.983873 2.388301 4.733518 0.000000 5.100798 10.724763 10.513767 2.609194 4.521590 6.642408 1.022584 3.307724 2.576428 4.771472 4.022012 6.239284 2.101320 3.339463 7.188139 3.851357 2.127423 7.459344 7.876068 8.336125 8.706347 8.933321 10.024926 4.308480 4.669880 6.802765 6.776032 2.564282 6.732061 0.000000 7.532402 5.827980 4.960627 4.668121 4.740324 2.754262 6.991647 8.162750 9.329337 3.461953 3.280423 2.754869 5.695925 5.720205 2.202053 7.101331 8.092497 1.094425 3.460792 2.156737 3.924543 3.441120 4.646977 3.352507 2.641043 2.072423 3.698978 5.002922 3.762601 7.239830 0.000000 8.437349 4.827137 5.851958 5.758387 5.741622 2.654097 7.655723 8.774149 9.712951 4.895561 5.177844 4.125390 6.595478 6.669277 2.188926 7.929257 8.636850 3.453175 1.097270 3.915495 2.166325 3.445875 4.704034 6.083572 4.458110 4.633773 4.600862 5.649293 2.350570 7.969653 4.372349 0.000000 9.915551 4.058593 2.581792 6.360649 7.078688 4.646188 8.751511 10.284787 11.117595 5.768673 5.215100 5.125678 7.608819 7.919121 3.455657 9.363461 10.006960 2.173328 3.913470 1.095384 3.431964 2.166803 2.669808 5.251436 4.279474 4.530869 6.059685 6.358701 5.500565 8.771160 2.487389 5.010699 0.000000 10.621558 2.423635 4.020879 7.196265 7.787024 4.598812 9.290502 10.778779 11.443217 6.727116 6.570152 5.977278 8.303094 8.630596 3.457271 10.007813 10.453572 3.923931 2.167928 3.434645 1.093652 2.175686 2.762315 7.291951 5.580816 6.135945 6.654076 6.877624 4.670775 9.380520 5.018066 2.498216 4.329488 0.000000 5.594488 12.855910 12.843534 4.891794 6.096159 8.573627 2.606006 3.263110 1.017237 6.714996 6.293844 8.169052 3.984462 4.748109 9.280834 4.505092 2.118434 9.734001 9.857147 10.660978 10.769647 11.162300 12.275273 6.621765 6.995215 8.865616 8.487275 4.844185 8.456934 2.458478 9.551204 9.754497 11.165594 11.342298 0.000000 4.750836 13.953832 13.893237 5.656219 6.092263 9.027093 3.277295 2.504365 1.018043 6.986084 6.880702 8.417884 4.447313 4.719871 9.929922 3.939785 2.043844 10.424165 10.629113 11.495004 11.676969 12.098733 13.312297 7.132252 7.748553 9.122674 8.531880 5.888708 8.879270 3.578466 10.133739 10.483909 12.010512 12.309918 1.755342 0.000000 13.344937 0.994233 2.367834 9.391558 10.433182 7.380364 11.612672 13.392446 13.841083 9.213204 8.689397 8.520820 10.687117 11.200285 6.017798 12.662210 12.921353 5.686593 5.176177 4.440913 3.777024 3.248131 1.962338 9.107439 7.594554 8.331136 9.341654 8.979304 7.738335 11.492419 6.592325 5.818790 4.589376 3.390590 13.641745 14.786774 0.000000 C14H14N6O3 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 0 300.1881999999998 AuxInfo=1/0/N:20,21,18,19,12,11,22,15,10,14,13,16,23,17,9,6,4,5,7,8,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,21.1,23.1/rA:37O1OO1NN2NNN2NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;s4s10;s6s10;s4s7;s5s13;s6;s1s8s14;s7s8s9;s15;s15;s18;s19;s20s21;s2s3s22;s11;s11;s12;s12;s4;s6;s7;s18;s19;s20;s21;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6948206 0.0864518 0.0815308 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= 13861 NPrTT= 72156 LenC2= 10966 LenP2D= 34771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1094.25106172838 -1093.32962403503 0.921437693345 -1094.29278673816 -0.963162703130 -1094.66531674603 -0.372530007870 -1094.66699581546 -0.001679069430 -1094.70859425775 -0.041598442289 -1094.71296155980 -0.004367302054 -1094.71371537222 -0.000753812413 -1094.71377435088 -0.000058978665 -1094.71380687123 -0.000032520345 -1094.71381301829 -0.000006147066 -1094.71383669580 -0.000023677505 -1094.71383472792 0.000001967877 -1094.71383749636 -0.000002768437 -1094.71383746748 0.000000028880 -1094.71383753641 -0.000000068930 -1094.71383754546 -0.000000009048 -1094.71383754569 -0.000000000231 -1094.71383754576 -0.000000000069 -1094.71383754574 0.000000000019 -1094.71383755 20 1.089724644127e+03 -6.056289077288e+03 2.121479865550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567074410. IVT= 223384 IEndB= 223384 NGot= 2818572288 MDV= 2260184739 LenX= 2260184739 LenY= 2260117734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862206. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 8.98D+02 1.86D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D+02 2.53D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D+00 1.51D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.23D-03 2.95D-03. 99 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.36D-07 5.29D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.49D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.48D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.869 30.590 190.389 -19.289 0.707 145.672 604.834 122.401 445.178 -62.586 -7.605 301.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2831.200S 2017-04-15T03:00:19.000+02:00 -18.80040 -18.75331 -18.71186 -14.08073 -14.06022 -14.04067 -14.04042 -14.01243 -13.98482 -10.03645 -10.02696 -10.01590 -9.98340 -9.97359 -9.96767 -9.95762 -9.95537 -9.93610 -9.92137 -9.92104 -9.92053 -9.91800 -9.91781 -1.00312 -0.96142 -0.92200 -0.91768 -0.91138 -0.88240 -0.86064 -0.84299 -0.81295 -0.78581 -0.73487 -0.70483 -0.69312 -0.66255 -0.66088 -0.61572 -0.60376 -0.59752 -0.56713 -0.55615 -0.54848 -0.54150 -0.51204 -0.50307 -0.48602 -0.47501 -0.46790 -0.46527 -0.46267 -0.44825 -0.43234 -0.41937 -0.41466 -0.41020 -0.40343 -0.39243 -0.39078 -0.38899 -0.38690 -0.36545 -0.35562 -0.34759 -0.34218 -0.33337 -0.33136 -0.32896 -0.31101 -0.29509 -0.28324 -0.26449 -0.26010 -0.24189 -0.22510 -0.22420 -0.21674 -0.21525 -0.19404 -0.18374 -0.17852 -0.08217 -0.07336 -0.05086 -0.04802 -0.01623 0.00955 0.01079 0.02411 0.04589 0.04789 0.05375 0.06373 0.08071 0.08729 0.09162 0.09750 0.09829 0.10875 0.12323 0.12888 0.14016 0.14091 0.14707 0.15300 0.15502 0.15754 0.16612 0.17743 0.18373 0.18476 0.19467 0.19719 0.20245 0.21545 0.22283 0.22538 0.23351 0.24179 0.25239 0.25765 0.26326 0.27325 0.27364 0.28491 0.28751 0.29401 0.29613 0.30343 0.30888 0.31812 0.32605 0.32782 0.33432 0.34054 0.34989 0.35825 0.36301 0.36739 0.36891 0.37343 0.37790 0.38361 0.38570 0.39157 0.39785 0.40234 0.41866 0.42211 0.42532 0.42763 0.44363 0.45020 0.45102 0.45312 0.46353 0.46447 0.47319 0.48851 0.50057 0.50159 0.51054 0.51820 0.52687 0.53944 0.54933 0.56878 0.57449 0.58647 0.60933 0.61196 0.61478 0.62707 0.63844 0.64714 0.65512 0.66302 0.66783 0.67300 0.68410 0.68618 0.70154 0.70547 0.71379 0.75838 0.75965 0.77262 0.78830 0.79546 0.80164 0.80830 0.82857 0.83234 0.84061 0.85424 0.85688 0.86259 0.87763 0.89935 0.90292 0.91671 0.92613 0.92860 0.94614 0.96013 0.96718 0.98427 1.01361 1.03117 1.03685 1.05212 1.06149 1.06848 1.08998 1.09959 1.10785 1.12701 1.15306 1.19859 1.22504 1.22761 1.24464 1.28617 1.32368 1.36276 1.39545 1.41056 1.42672 1.47512 1.50365 1.55552 1.58411 1.72979 1.74099 22.25907 22.31556 22.41339 22.46187 22.47719 22.55314 22.56118 22.56638 22.59132 22.61073 22.64481 22.66976 22.71692 22.76896 31.41146 31.44718 31.49737 31.51018 31.53467 31.54617 41.46863 41.55437 41.59224 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 O O O N N N N N N 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 -0.213433 -0.451145 -0.268484 -0.420822 0.026498 -0.397340 -0.448896 -0.039024 -0.623195 0.155880 -0.470731 -0.552169 0.353660 -0.124038 0.483418 -0.012795 0.151295 -0.340945 -0.428717 -0.382380 -0.307411 0.253654 0.099675 0.245334 0.257620 0.220388 0.283259 0.308834 0.301779 0.305518 0.229140 0.223654 0.268391 0.272439 0.307269 0.354307 0.379513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N N N C C C C C C C C C C C C C C -0.213433 -0.071632 -0.268484 -0.111988 0.026498 -0.095560 -0.143378 -0.039024 0.038381 0.155880 0.032223 -0.048522 0.353660 -0.124038 0.483418 -0.012795 0.151295 -0.111805 -0.205064 -0.113989 -0.034972 0.253654 0.099675 0.00000 2.25248419e-01 3.42422060e+00 8.25180633e-01 3.66868728e+02 3.05895515e+01 1.90388900e+02 -1.92894432e+01 7.07416590e-01 1.45671913e+02 -6.0874 -0.7126 -0.0010 -0.0006 -0.0005 1.6059 12.8999 20.9409 29.0710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8952 20.9132 28.8875 52.8549 80.9528 89.3339 103.8769 119.5631 135.0438 169.2762 180.0019 212.6189 220.1895 261.6991 272.8132 277.0380 288.6470 318.9622 325.1937 355.2141 382.4146 415.1984 447.6310 453.0552 484.9875 494.4455 498.0791 501.8591 519.7477 543.7166 548.9669 554.9044 566.4899 576.7408 587.2814 627.1482 632.6591 650.1309 655.1919 683.1299 689.9349 698.6276 754.2937 759.7156 786.3577 811.0724 820.3576 833.6416 838.3984 932.9321 964.1881 969.6740 975.7375 983.1916 986.9533 1012.0069 1018.9665 1053.2377 1057.0386 1124.0980 1144.4504 1152.2506 1172.9314 1187.7038 1202.0094 1240.1092 1249.9538 1279.5406 1291.1012 1297.6490 1313.2003 1321.0555 1326.3387 1341.3800 1365.5987 1378.8661 1420.2610 1444.2706 1462.5309 1467.6211 1479.1041 1509.3775 1527.8514 1570.8812 1574.6505 1591.8869 1596.2456 1603.3588 1626.8658 1640.4122 1651.5107 2927.4266 3009.0015 3071.8140 3077.2714 3120.3088 3141.2085 3162.0054 3175.1026 3518.5850 3534.5164 3542.3707 3547.2090 3550.5558 3692.6723 6.5048 7.3240 5.7994 5.8177 5.6764 5.9059 4.7061 4.8458 5.4427 5.9312 6.7752 4.2615 1.8241 1.7591 2.0329 3.6085 2.7627 3.6970 3.7223 3.9629 4.7689 2.9590 4.9594 4.5801 4.6087 2.1619 1.6742 2.6992 1.6903 1.6424 2.3121 3.4676 4.1254 1.2339 3.9962 6.2736 6.6935 5.8803 6.1959 3.5780 8.5730 4.5389 4.7028 10.9243 4.5430 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