Gaussian 09 GINC-KIMIK2066 CBGUSER 000005637 EM64L-G09RevD.01 14-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 364.3627999999997 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,25,26,19,20,11,12,9,10,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSNNNNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s1s5;s2s6;s17;s18s19;s13;s14;s15s21;s16s22;s7s19;s8s20;s13;s14;s15;s16;s21;s22;s23;s24;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29099.inp" -scrdir="/scratch/" chk=000005637.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 000005637 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 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 9 17 10 18 11 35 36 12 37 38 17 39 40 18 41 42 25 26 11 13 12 14 15 16 21 27 22 28 23 29 24 30 19 20 20 25 26 23 31 24 32 33 34 1.7852 1.784 1.7882 1.7813 1.4138 1.0112 1.0113 1.4139 1.0111 1.0113 1.3782 1.0102 1.0127 1.3776 1.013 1.0098 1.1606 1.1607 1.3974 1.397 1.3957 1.3956 1.3948 1.3949 1.3949 1.0874 1.395 1.0872 1.3949 1.0872 1.3947 1.0871 1.3629 1.3615 1.4699 1.4352 1.4346 1.3949 1.0861 1.3949 1.0861 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 11 35 12 12 37 17 17 39 18 18 41 1 1 11 2 2 12 3 3 9 4 4 10 9 9 21 10 10 22 11 11 23 12 12 24 1 1 5 2 2 6 17 17 20 18 18 19 13 13 23 14 14 24 15 15 21 16 16 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 35 36 36 37 38 38 39 40 40 41 42 42 11 13 13 12 14 14 9 15 15 10 16 16 21 27 27 22 28 28 23 29 29 24 30 30 5 19 19 6 20 20 20 25 25 19 26 26 23 31 31 24 32 32 21 33 33 22 34 34 99.3188 97.5581 120.2278 119.6806 120.0908 120.2254 119.6785 120.0956 121.4755 117.9027 118.893 117.6299 121.7155 118.4139 122.1284 118.2134 119.6582 122.0207 118.1086 119.8708 121.4367 118.3933 120.17 121.5447 118.3903 120.065 120.1751 121.5346 118.2874 120.0675 121.6912 118.2372 120.0003 120.8241 119.1756 120.0025 120.8267 119.1708 118.8562 118.7256 122.3699 118.313 119.0432 122.6435 124.9637 120.4464 114.5863 122.0143 123.1101 114.8731 120.0011 120.0133 119.9855 119.9985 120.0129 119.9885 119.9953 120.0118 119.9929 119.9957 120.015 119.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 7 8 7 8 25 26 25 26 19 20 19 20 8 7 8 7 -1 -1 -2 -2 179.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6399 180.1075 180.3172 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 17 17 9 9 18 18 10 10 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 5 5 2 2 6 6 17 17 25 25 13 13 31 31 14 14 32 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 17 17 10 10 18 18 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 11 13 5 19 12 14 6 20 9 15 9 15 10 16 10 16 1 19 1 19 2 20 2 20 3 15 3 15 21 27 21 27 4 16 4 16 22 28 22 28 23 29 23 29 24 30 24 30 23 31 23 31 24 32 24 32 21 33 21 33 22 34 22 34 20 25 20 25 19 26 19 26 18 26 18 26 15 33 15 33 16 34 16 34 119.9873 -59.9985 -57.5242 120.0071 119.9986 -60.0023 -60.1667 119.9991 -179.9052 0.0987 -0.2171 179.7867 -179.9244 0.0625 -0.1929 179.794 -167.8755 14.6878 -3.0248 179.5385 -1.7016 178.1263 -164.4196 15.4083 0.0168 -179.9871 -179.9976 -0.0015 179.9884 -0.6386 0.0022 179.3752 -0.002 -179.9887 179.9988 0.0122 179.989 -0.7557 -0.0118 179.2435 -179.9973 -0.0036 0.0065 -179.9998 -179.9921 0.0052 -0.005 179.9923 -0.0078 179.8798 -179.401 0.4867 0.0043 179.8559 -179.2765 0.5752 -0.0121 -179.9752 179.9941 0.031 -0.0025 -179.9754 -179.9998 0.0273 -176.7154 2.5554 0.7246 179.9954 -179.5672 -0.1741 0.6061 179.9992 39.9872 -139.4525 -139.3214 41.2389 0.0128 179.9759 -179.8749 0.0882 0.0029 179.9758 -179.8488 0.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 15938 LenP2D= 48204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.32D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00670 0.01110 0.01232 0.01517 0.01585 0.01689 0.01755 0.01804 0.01834 0.01924 0.01971 0.02008 0.02036 0.02070 0.02102 0.02130 0.02145 0.02149 0.02152 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02190 0.02210 0.02262 0.02438 0.02620 0.02675 0.02837 0.03054 0.03112 0.04990 0.08767 0.08944 0.10283 0.12165 0.15479 0.15582 0.15965 0.15981 0.15986 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16039 0.16075 0.16108 0.16645 0.16730 0.19996 0.21892 0.22003 0.22333 0.22519 0.23463 0.24428 0.24570 0.24857 0.24979 0.25106 0.25148 0.25327 0.25495 0.25655 0.26400 0.27031 0.27139 0.27611 0.28058 0.31335 0.35111 0.35130 0.35140 0.35146 0.35254 0.35266 0.35269 0.35350 0.38600 0.39721 0.40748 0.40907 0.41826 0.42248 0.42368 0.42508 0.43554 0.43994 0.44656 0.45449 0.45633 0.45748 0.45767 0.45881 0.46019 0.46094 0.46155 0.46289 0.46409 0.46480 0.46536 0.46607 0.46681 0.48400 0.48693 0.49903 0.51066 0.57215 0.58256 0.62820 1.18791 1.27444 RFO step: Lambda=-4.52457061D-08. 1 2 0.00057308 0.00000014 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.50863 3.50554 3.50844 3.50572 2.66495 1.92725 1.93696 2.66516 1.92731 1.93694 2.58878 1.92997 1.94128 2.58885 1.94125 1.93003 2.27243 2.27241 2.69676 2.66390 2.69671 2.66406 2.68756 2.68758 2.67097 2.06862 2.67090 2.06862 2.66338 2.07240 2.66338 2.07241 2.64622 2.64623 2.82932 2.70223 2.70223 2.67376 2.06768 2.67379 2.06768 2.07067 2.07065 1.77705 1.77718 2.06079 2.03927 2.03034 2.05996 2.03972 2.02986 2.09150 2.10434 2.06465 2.10387 2.09159 2.06451 2.09215 2.08062 2.10839 2.09262 2.08018 2.10836 2.09998 2.11577 2.06627 2.10055 2.11532 2.06614 2.10046 2.07644 2.10627 2.10061 2.07618 2.10637 2.10287 2.08359 2.09672 2.10301 2.08360 2.09656 2.03917 2.05827 2.18476 2.03906 2.05835 2.18479 2.13473 2.08820 2.06011 2.13491 2.08830 2.05982 2.08048 2.09702 2.10568 2.08033 2.09700 2.10585 2.10771 2.08165 2.09380 2.10773 2.08166 2.09377 3.10717 3.10730 3.32452 3.32416 1.42429 -1.78517 -0.68952 2.49725 1.42278 -1.78673 -0.68813 2.49874 3.02176 -0.17241 0.46592 -2.72825 3.02245 -0.17196 0.46822 -2.72619 -3.09945 -0.00670 -0.18898 2.90377 -0.18889 2.90376 -3.09673 -0.00409 -0.09908 3.09362 3.11149 0.02100 -3.09062 0.05765 -0.01755 3.13072 -0.09919 3.09375 3.11143 0.02118 -3.09068 0.05763 -0.01763 3.13068 -3.09955 0.04716 -0.00955 3.13716 -3.09939 0.04745 -0.00960 3.13724 0.00226 -3.13672 3.13706 -0.00192 0.00211 -3.13688 3.13686 -0.00213 -0.00542 -3.13885 3.13102 -0.00241 -0.00560 -3.13865 3.13071 -0.00234 2.95900 -0.16430 -0.13327 3.02662 2.96007 -0.16213 -0.13209 3.02890 2.47840 -0.68228 -0.68120 2.44129 0.00919 -3.14063 -3.13504 -0.00166 0.00947 -3.14072 -3.13474 -0.00175 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00003 -0.00008 0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00005 -0.00004 0.00011 -0.00007 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00057 0.00040 0.00025 0.00028 -0.00011 -0.00012 0.00071 0.00079 -0.00035 -0.00011 -0.00013 -0.00019 -0.00010 -0.00015 -0.00015 -0.00010 -0.00052 -0.00046 -0.00007 -0.00006 0.00069 0.00070 0.00069 0.00044 0.00030 0.00005 -0.00004 0.00001 -0.00008 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00014 0.00009 0.00007 0.00001 -0.00009 -0.00007 -0.00002 0.00000 0.00005 0.00005 0.00000 0.00000 -0.00006 -0.00009 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00006 0.00003 0.00006 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00002 -0.00022 -0.00022 0.00004 0.00004 0.00026 0.00025 0.00025 0.00025 -0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00001 3.50870 3.50546 3.50847 3.50570 2.66494 1.92727 1.93697 2.66507 1.92732 1.93694 2.58872 1.92995 1.94122 2.58879 1.94117 1.93000 2.27246 2.27243 2.69675 2.66393 2.69675 2.66408 2.68760 2.68762 2.67095 2.06863 2.67087 2.06863 2.66337 2.07241 2.66336 2.07242 2.64620 2.64622 2.82937 2.70224 2.70226 2.67379 2.06768 2.67382 2.06768 2.07067 2.07066 1.77705 1.77713 2.06081 2.03926 2.03031 2.06009 2.03978 2.02988 2.09156 2.10445 2.06463 2.10392 2.09167 2.06446 2.09212 2.08065 2.10838 2.09263 2.08017 2.10836 2.10000 2.11576 2.06626 2.10059 2.11533 2.06610 2.10047 2.07640 2.10629 2.10065 2.07611 2.10641 2.10288 2.08358 2.09671 2.10304 2.08357 2.09657 2.03920 2.05829 2.18471 2.03901 2.05845 2.18472 2.13471 2.08824 2.06009 2.13486 2.08831 2.05986 2.08047 2.09701 2.10569 2.08029 2.09703 2.10586 2.10771 2.08165 2.09380 2.10774 2.08164 2.09377 3.10718 3.10718 3.32510 3.32455 1.42454 -1.78489 -0.68964 2.49713 1.42349 -1.78594 -0.68848 2.49863 3.02163 -0.17260 0.46582 -2.72841 3.02230 -0.17206 0.46770 -2.72665 -3.09952 -0.00676 -0.18829 2.90447 -0.18820 2.90419 -3.09643 -0.00403 -0.09912 3.09363 3.11141 0.02097 -3.09062 0.05764 -0.01752 3.13074 -0.09905 3.09384 3.11150 0.02120 -3.09077 0.05756 -0.01765 3.13069 -3.09950 0.04721 -0.00955 3.13716 -3.09945 0.04736 -0.00960 3.13721 0.00225 -3.13675 3.13706 -0.00194 0.00212 -3.13690 3.13685 -0.00217 -0.00539 -3.13879 3.13105 -0.00235 -0.00561 -3.13863 3.13073 -0.00229 2.95898 -0.16431 -0.13330 3.02660 2.95985 -0.16235 -0.13205 3.02894 2.47866 -0.68203 -0.68096 2.44154 0.00916 -3.14068 -3.13503 -0.00169 0.00947 -3.14075 -3.13471 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.002984 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.521905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 24 9 17 10 18 11 35 36 12 37 38 17 39 40 18 41 42 25 26 11 13 12 14 15 16 21 27 22 28 23 29 24 30 19 20 20 25 26 23 31 24 32 33 34 1.8567 1.8551 1.8566 1.8551 1.4102 1.0199 1.025 1.4103 1.0199 1.025 1.3699 1.0213 1.0273 1.37 1.0273 1.0213 1.2025 1.2025 1.4271 1.4097 1.427 1.4098 1.4222 1.4222 1.4134 1.0947 1.4134 1.0947 1.4094 1.0967 1.4094 1.0967 1.4003 1.4003 1.4972 1.43 1.43 1.4149 1.0942 1.4149 1.0942 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 11 35 12 12 37 17 17 39 18 18 41 1 1 11 2 2 12 3 3 9 4 4 10 9 9 21 10 10 22 11 11 23 12 12 24 1 1 5 2 2 6 17 17 20 18 18 19 13 13 23 14 14 24 15 15 21 16 16 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 35 36 36 37 38 38 39 40 40 41 42 42 11 13 13 12 14 14 9 15 15 10 16 16 21 27 27 22 28 28 23 29 29 24 30 30 5 19 19 6 20 20 20 25 25 19 26 26 23 31 31 24 32 32 21 33 33 22 34 34 101.8177 101.825 118.0743 116.8415 116.3298 118.0271 116.8673 116.3026 119.8343 120.5697 118.2956 120.5429 119.8392 118.2875 119.8712 119.2108 120.8017 119.8982 119.1854 120.7999 120.3202 121.2245 118.3888 120.3526 121.199 118.3813 120.3473 118.9711 120.6805 120.3563 118.9565 120.6861 120.4853 119.3809 120.1331 120.4936 119.3817 120.1239 116.8356 117.9305 125.1775 116.8294 117.9346 125.1793 122.3113 119.6451 118.0357 122.3212 119.6511 118.0188 119.2029 120.1502 120.6468 119.1939 120.1494 120.6565 120.763 119.2696 119.9657 120.7638 119.2705 119.9639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 7 8 7 25 26 25 19 20 19 8 7 8 -1 -1 -2 178.0276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0353 190.4811 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 17 17 9 9 18 18 10 10 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 9 9 4 4 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 5 5 2 2 6 6 17 17 25 25 13 13 31 31 14 14 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 17 17 10 10 18 18 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 11 13 5 19 12 14 6 20 9 15 9 15 10 16 10 16 1 19 1 19 2 20 2 20 3 15 3 15 21 27 21 27 4 16 4 16 22 28 22 28 23 29 23 29 24 30 24 30 23 31 23 31 24 32 24 32 21 33 21 33 22 34 22 34 20 25 20 25 19 26 19 26 18 26 18 26 15 33 15 33 16 34 16 81.606 -102.2828 -39.5068 143.082 81.5193 -102.3719 -39.427 143.1672 173.1341 -9.8786 26.6952 -156.3175 173.1735 -9.8527 26.8271 -156.1991 -177.5856 -0.3841 -10.8277 166.3738 -10.8227 166.3731 -177.4298 -0.2341 -5.6767 177.2516 178.275 1.2034 -177.0795 3.303 -1.0055 179.377 -5.6834 177.2586 178.2717 1.2137 -177.0829 3.3021 -1.0102 179.3749 -177.591 2.702 -0.547 179.746 -177.582 2.7185 -0.55 179.7505 0.1294 -179.7207 179.7403 -0.1098 0.1207 -179.7303 179.7289 -0.122 -0.3105 -179.8427 179.3943 -0.1379 -0.3209 -179.8315 179.3764 -0.1342 169.538 -9.4138 -7.6357 173.4125 169.5996 -9.2892 -7.568 173.5433 142.002 -39.092 -39.0302 139.8759 0.5264 -179.9446 -179.6243 -0.0954 0.5426 -179.9501 -179.6072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3627999999997 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8.631482 6.639562 7.706968 1.414892 11.447025 0.000000 10.202966 4.671379 11.706398 3.752741 8.708113 5.123295 8.426087 7.835521 10.728449 2.816042 11.477438 2.458326 10.723780 2.439358 12.148599 1.409401 8.632271 5.412460 7.707350 6.640356 11.445757 1.414907 12.128589 0.000000 3.011891 4.771741 5.764694 5.720454 3.735615 2.966323 1.202520 4.779903 4.526875 5.815848 5.631607 6.184437 4.978443 6.709265 6.865083 7.340401 2.446741 3.031138 1.429957 2.509783 6.342951 7.787398 7.160280 8.054182 0.000000 4.770776 3.011960 5.722139 5.764682 2.966861 3.735820 4.779943 1.202506 5.816056 4.528615 6.185807 5.632350 6.708755 4.981837 7.342072 6.866360 3.030946 2.446822 2.509563 1.429959 7.787345 6.346404 8.055220 7.162736 3.700657 0.000000 2.923069 8.345145 4.622596 9.201659 4.465104 6.233140 4.837560 7.551740 2.163414 8.845948 3.449596 9.275216 1.094666 9.217371 3.920049 10.007784 3.867081 6.538999 4.570828 5.877306 2.185170 9.958231 3.438742 10.321883 4.501532 6.755669 0.000000 8.347389 2.922204 9.205650 4.622975 6.235203 4.465566 7.552142 4.842789 8.848036 2.163332 9.278357 3.449521 9.218148 1.094669 10.010826 3.919870 6.541189 3.868031 5.879274 4.572959 9.958954 2.185200 10.323856 3.438686 6.756815 4.505641 9.121186 0.000000 5.030176 10.405178 2.703384 12.389975 4.946885 9.417414 8.603740 7.923745 3.442630 11.167889 2.180762 12.114136 3.922162 11.099908 1.096669 12.906189 5.591895 9.025354 6.973888 7.891110 3.447587 11.965598 2.177373 12.832117 7.755371 7.857520 5.016705 10.514387 0.000000 10.404822 5.030455 12.390445 2.702976 9.416983 4.945567 7.920304 8.605208 11.166629 3.442553 12.113840 2.180781 11.097166 3.921986 12.905666 1.096673 9.024915 5.591458 7.890323 6.973623 11.962688 3.447548 12.830414 2.177278 7.855375 7.756234 10.510827 5.016530 13.704887 0.000000 5.004953 10.228190 5.358417 11.160562 5.918575 8.260428 7.328694 9.211865 3.440031 10.513398 3.948796 11.015138 2.179102 10.607293 3.447898 11.553773 5.815128 8.531785 6.735588 7.877554 1.094170 11.172132 2.185733 11.623039 6.914674 8.576536 2.521540 10.419463 4.352700 12.085807 0.000000 10.230774 5.004518 11.164761 5.358739 8.262768 5.919013 9.211113 7.334128 10.515738 3.440152 11.018520 3.949001 10.608348 2.179060 11.557145 3.447981 8.534123 5.816072 7.879386 6.737607 11.173148 1.094170 11.625355 2.185850 8.576986 6.918760 10.419668 2.521585 12.089737 4.352720 11.425122 0.000000 5.767105 11.114648 4.632070 12.596603 6.084980 9.639101 8.879720 9.343211 3.911765 11.550436 3.445239 12.303545 3.434789 11.457428 2.167306 12.899829 6.460389 9.582999 7.680334 8.695092 2.179760 12.102943 1.095752 12.800541 8.218649 9.012353 4.350061 11.038485 2.495687 13.582257 2.519959 12.205767 0.000000 11.115780 5.767002 12.598931 4.631898 9.640076 6.084438 9.340560 8.883445 11.550918 3.911766 12.305041 3.445316 11.456489 3.434665 12.901205 2.167308 9.583928 6.460586 8.695520 7.681190 12.101874 2.179747 12.800761 1.095743 9.011160 8.221274 11.036680 4.350045 13.584201 2.495547 12.203617 2.520101 13.416699 0.000000 4.099276 9.254603 1.019856 11.547153 3.836403 8.661916 7.684192 6.271201 3.368040 10.361626 2.093460 11.390337 4.554973 10.447002 2.652547 12.385744 4.502310 8.011364 5.865598 6.695038 4.836577 11.528269 4.053070 12.443130 6.747819 6.391691 5.500436 9.801871 2.455734 13.228734 5.916217 11.766548 4.758470 13.327639 0.000000 2.639035 8.206430 1.024995 10.352469 3.027504 7.464940 6.125777 5.438571 2.658372 9.441846 2.084396 10.367766 4.050102 9.741732 3.341613 11.457687 3.244603 6.855339 4.522333 5.513097 4.817479 10.896816 4.524423 11.692242 5.247636 5.369560 4.753410 9.212058 3.667829 12.239590 5.895257 11.286687 5.471496 12.629999 1.737246 0.000000 9.253605 4.100874 11.546863 1.019890 8.660933 3.834863 6.268618 7.684393 10.359504 3.368119 11.389208 2.093088 10.443245 4.554734 12.384227 2.651369 8.010441 4.502036 6.694021 5.865141 11.524272 4.835970 12.440317 4.051973 6.389925 6.747859 9.797308 5.500293 13.227735 2.454181 11.761541 5.915572 13.324547 4.757087 12.438373 11.207450 0.000000 8.207273 2.642266 10.354474 1.024983 7.466042 3.027950 5.438558 6.126848 9.442144 2.659934 10.369124 2.084767 9.740599 4.051570 11.458859 3.341395 6.856420 3.246186 5.514070 4.523649 10.895667 4.818477 11.692290 4.524674 5.370129 5.248914 9.210097 4.755033 12.241277 3.667004 11.284676 5.896279 12.629903 5.471433 11.209643 9.951151 1.737009 0.000000 3.718711 4.873296 3.876901 7.310652 1.021297 4.702757 5.302577 2.646305 4.054594 5.869271 4.175026 6.983894 4.958399 5.953039 5.150805 7.985201 2.076494 3.825481 2.697191 2.683642 5.806180 7.107243 5.875735 8.033572 4.105537 2.372255 5.290242 5.350466 5.625607 8.894992 6.655135 7.450278 6.768479 8.975518 4.521865 3.886476 8.266514 7.033124 0.000000 2.845719 6.508721 2.128868 8.776566 1.027279 5.943792 5.646717 3.974324 2.750520 7.536052 2.523428 8.562983 3.908382 7.656833 3.593408 9.555735 2.088889 5.252817 3.368299 3.998784 4.673345 8.757924 4.530537 9.637240 4.534654 3.822246 4.513177 7.077846 4.041883 10.410722 5.665833 9.073586 5.460832 10.546537 2.834981 2.293645 9.686820 8.487572 1.758691 0.000000 6.509772 2.845200 8.777396 2.126685 5.943634 1.027266 3.973760 5.646404 7.535959 2.748837 8.563459 2.521147 7.655541 3.907206 9.555883 3.591355 5.253253 2.088641 3.999050 3.368149 8.756397 4.672159 9.636506 4.528866 3.822172 4.534430 7.076092 4.512206 10.411112 4.039944 9.071366 5.664888 10.545550 5.459257 9.687766 8.486497 2.833160 2.293417 5.663841 6.958738 0.000000 4.874503 3.718765 7.312170 3.874263 4.704062 1.021326 2.641917 5.303146 5.869986 4.054846 6.985344 4.173913 5.952724 4.960111 7.986638 5.150119 3.826613 2.076602 2.683757 2.697352 7.107065 5.807963 8.034299 5.876322 2.369736 4.105960 5.349424 5.292495 8.896712 5.624329 7.449522 6.657594 8.976170 6.769177 8.268230 7.032346 4.518852 3.885325 4.679894 5.665458 1.758631 0.000000 0.3411317 0.0745768 0.0731786 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= 296 296 296 296 296 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 14983 LenP2D= 44733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.49D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1818.08637160109 -1818.08573148945 0.000640111637 -1818.34442461594 -0.258693126493 -1817.55746885780 0.786955758141 -1818.48376286191 -0.926294004107 -1818.54845384193 -0.064690980022 -1818.55171707032 -0.003263228390 -1818.55207922298 -0.000362152664 -1818.55212637720 -0.000047154220 -1818.55213801725 -0.000011640042 -1818.55209569078 0.000042326471 -1818.55210134783 -0.000005657056 -1818.55209535939 0.000005988446 -1818.55210294616 -0.000007586778 -1818.55210314699 -0.000000200826 -1818.55210315048 -0.000000003492 -1818.55210315074 -0.000000000259 -1818.55210315079 -0.000000000045 -1818.55210315068 0.000000000102 -1818.55210315 19 1.812901452347e+03 -9.232828906049e+03 3.120285714163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. -4.97709647e-02 5.50850532e+00 -7.42810665e-02 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 16 16 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016274738 -0.017956951 -0.026776769 0.015999815 -0.015483684 0.025359600 0.005929785 -0.002204744 0.015717861 -0.005369789 -0.003586270 -0.015419447 -0.018392153 0.000682370 -0.022903299 0.017753212 0.002196070 0.022821818 -0.038747065 -0.069634913 0.017950749 0.037470071 -0.070102734 -0.016055787 0.005001922 0.000284987 0.017431064 -0.002210687 -0.002653778 -0.015750775 -0.011420740 0.003504536 -0.048051163 0.009880184 0.007981740 0.047296275 0.000808626 -0.000590361 0.008802963 0.000012487 -0.001072210 -0.009904842 -0.006624685 0.015362074 0.014177774 0.006646664 0.014830577 -0.014590805 0.009862962 0.016810223 -0.002623633 -0.006754198 0.012318759 0.005775423 0.003986732 -0.029342791 0.015850031 -0.010053402 -0.023218198 -0.018255000 0.005279779 -0.001717296 0.015449721 -0.004530994 -0.002634875 -0.015493418 -0.005071746 0.009128250 -0.000590102 0.004633138 0.009371753 -0.000039576 0.033374159 0.067252353 -0.020030939 -0.030778831 0.071064640 0.019978143 0.002232692 -0.007063827 -0.000891875 -0.002193418 -0.006970663 0.001473340 -0.002744142 0.003423371 -0.004675536 0.002478375 0.003868528 0.004548248 0.000925550 -0.000839605 0.005979218 -0.000660724 -0.001254488 -0.005956099 -0.002480907 0.005006754 0.003210260 0.002440347 0.004821763 -0.003394761 -0.001907776 0.001891314 -0.001726127 0.000887502 -0.003951860 -0.004400501 0.001810567 0.002090696 0.001681239 -0.000845463 -0.003653740 0.004659090 0.006012776 0.001556658 -0.000847736 -0.000779227 0.004807863 -0.004631188 0.001010389 0.004688372 0.004308040 -0.006597047 0.000989339 0.000538521 0.071064640 0.018052099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1818.60361216343 -1818.60363673807 -0.000024574641 -1818.60363467691 0.000002061164 -1818.60363715973 -0.000002482820 -1818.60363718649 -0.000000026766 -1818.60363720447 -0.000000017977 -1818.60363720767 -0.000000003200 -1818.60363720779 -0.000000000117 -1818.60363720781 -0.000000000022 -1818.60363721 9 1.811172146130e+03 -9.003715062636e+03 3.007233162921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112043 -88.112029 -14.030616 -14.030536 -14.026787 -14.026698 -13.995439 -13.995387 -9.992989 -9.992968 -9.973450 -9.973406 -9.946775 -9.946724 -9.937801 -9.937658 -9.935203 -9.935145 -9.922611 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0.109274 0.113356 0.119437 0.125509 0.125764 0.127298 0.132962 0.133028 0.146489 0.149098 0.150147 0.171531 0.176669 0.186318 0.186426 0.190764 0.203312 0.209414 0.210403 0.229693 0.237300 0.239619 0.247616 0.254606 0.257264 0.263868 0.268671 0.269852 0.270883 0.275481 0.286065 0.301731 0.305359 0.306621 0.316765 0.321043 0.325601 0.326158 0.337578 0.341264 0.343192 0.348532 0.354949 0.359031 0.361113 0.361628 0.364792 0.368283 0.369200 0.378941 0.380173 0.382868 0.387488 0.392051 0.393407 0.399373 0.401669 0.404828 0.408447 0.410827 0.412788 0.418387 0.422801 0.427936 0.429020 0.432969 0.449666 0.450374 0.458824 0.461018 0.463242 0.470577 0.471381 0.485969 0.497267 0.508396 0.511552 0.523521 0.529087 0.535673 0.550598 0.552311 0.570737 0.590442 0.593714 0.598286 0.600453 0.604243 0.615754 0.619467 0.621409 0.628371 0.633388 0.636164 0.644748 0.661111 0.662383 0.678192 0.683793 0.687558 0.695743 0.712582 0.729937 0.730779 0.747025 0.752936 0.802441 0.804403 0.808511 0.819624 0.821969 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3.041854 2.968056 3.121343 3.045158 3.031298 3.048381 3.105862 2.807351 3.084243 2.873245 2.637025 2.644907 3.036104 2.815525 2.839774 2.784269 2.763955 2.885793 3.984137 4.003198 3.460039 3.138159 3.385381 3.706185 3.324568 3.355945 13.866674 13.867472 13.838230 13.843033 13.869511 13.871336 29.812723 29.826153 57.410357 57.408477 57.409176 57.407300 57.407398 57.401741 57.407009 57.406931 57.403370 57.402102 57.397657 57.402633 57.396289 57.396465 57.407549 57.381922 57.381881 57.381930 80.071840 80.071773 80.071125 80.069921 80.059668 80.060846 495.353409 495.378129 1.811172146130D+03 PT21897.800S 2017-04-14T03:29:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.354803 0.355180 -0.703774 -0.704928 -0.591159 -0.591830 0.005758 0.004284 -0.420607 -0.421019 0.485947 0.485162 -0.191517 -0.187559 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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0.000009099 -0.000001561 -0.000002257 0.000001676 0.000000997 0.000000550 0.000009489 -0.000006676 -0.000006125 -0.000011418 -0.000000046 -0.000011152 0.000003555 0.000004097 -0.000012663 0.000009219 0.000004008 -0.000009293 -0.000002948 -0.000006235 0.000004368 0.000006919 0.000010022 0.000019336 -0.000000942 -0.000017336 0.000009802 -0.000003418 0.000007384 -0.000004771 -0.000007353 364.3627999999997 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,25,26,19,20,11,12,9,10,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSNNNNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s1s5;s2s6;s17;s18s19;s13;s14;s15s21;s16s22;s7s19;s8s20;s13;s14;s15;s16;s21;s22;s23;s24;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005637 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H16N6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.3627999999997 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,25,26,19,20,11,12,9,10,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSNNNNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s1s5;s2s6;s17;s18s19;s13;s14;s15s21;s16s22;s7s19;s8s20;s13;s14;s15;s16;s21;s22;s23;s24;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29490.inp" -scrdir="/scratch/" chk=000005637-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 000005637 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 32 32 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000043 0.000015 0.012863 0.005233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.878140e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.7060652031 308 712 308 99 99 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3627999999997 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,25,26,19,20,11,12,9,10,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSNNNNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s1s5;s2s6;s17;s18s19;s13;s14;s15s21;s16s22;s7s19;s8s20;s13;s14;s15;s16;s21;s22;s23;s24;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999523 0.000000 3.091893 8.515615 0.000000 8.514711 3.093289 10.678613 0.000000 2.759048 5.528520 3.059245 7.749473 0.000000 5.529305 2.759074 7.750315 3.057699 4.932034 0.000000 3.718505 5.410643 6.686142 5.762553 4.897551 3.344199 0.000000 5.409455 3.718325 5.764978 6.686289 3.345408 4.897780 5.869462 0.000000 1.856686 8.065557 2.461139 9.609161 3.084268 6.553248 5.238367 6.335004 0.000000 8.066109 1.856586 9.610892 2.461615 6.553496 3.083760 6.334177 5.240560 8.889005 0.000000 2.850102 8.713484 1.410232 10.575516 3.278387 7.554480 6.457866 6.450022 1.427064 9.602293 0.000000 8.713227 2.850372 10.576242 1.410344 7.554045 3.277117 6.447828 6.459025 9.601319 1.427040 10.461175 0.000000 2.826501 8.598193 3.752214 9.774048 4.088979 6.747867 5.501664 7.359076 1.409676 9.176921 2.466567 9.751948 0.000000 8.599950 2.826120 9.777253 3.752630 6.749373 4.089183 7.358736 5.505952 9.178286 1.409759 9.754328 2.466596 9.439853 0.000000 4.165380 9.772050 2.467955 11.581297 4.378513 8.571489 7.659303 7.563882 2.447260 10.498434 1.422197 11.363594 2.825508 10.511436 0.000000 9.772058 4.165470 11.582276 2.467751 8.571347 4.377359 7.561045 7.661251 10.497653 2.447149 11.363794 1.422204 10.509204 2.825329 12.152892 0.000000 1.855052 5.315007 3.561935 7.169190 1.369924 4.228556 3.571091 3.756029 2.880842 6.401087 3.585956 7.202952 3.783430 6.859690 4.837391 8.286966 0.000000 5.315150 1.855148 7.170015 3.561551 4.228143 1.369962 3.756087 3.571120 6.400610 2.880988 7.203279 3.585536 6.858026 3.784239 8.287068 4.837080 3.738287 0.000000 2.799215 4.217905 4.937292 5.870089 2.459254 2.997775 2.629854 3.549783 4.097273 5.359871 4.957367 6.041023 4.771041 6.036880 6.185925 7.203347 1.400319 2.538601 0.000000 4.217605 2.799365 5.871069 4.936778 2.997575 2.459312 3.549982 2.629855 5.359478 4.097915 6.041553 4.957185 6.035438 4.772739 7.203771 6.185948 2.538475 1.400325 1.497213 0.000000 4.152417 9.670837 4.264283 10.858028 5.016944 7.874575 6.875233 8.350761 2.449136 10.114634 2.854631 10.718749 1.413416 10.224851 2.455259 11.363664 4.988311 7.991542 6.039970 7.200207 0.000000 9.672733 4.152160 10.861334 4.264604 7.876228 5.017070 8.349685 6.879788 10.116097 2.449286 10.721228 2.854837 10.224950 1.413378 11.366038 2.455282 7.993258 4.989042 7.201536 6.041580 10.905103 0.000000 4.671472 10.202014 3.752764 11.704262 5.123877 8.707342 7.832086 8.428406 2.816033 10.728150 2.458218 11.476131 2.439490 10.724913 1.409401 12.147443 5.412292 8.631483 6.639562 7.706968 1.414891 11.447026 0.000000 10.202966 4.671379 11.706399 3.752741 8.708113 5.123295 8.426087 7.835522 10.728449 2.816043 11.477438 2.458326 10.723780 2.439359 12.148599 1.409400 8.632270 5.412460 7.707350 6.640356 11.445757 1.414907 12.128590 0.000000 3.011890 4.771741 5.764694 5.720454 3.735615 2.966323 1.202520 4.779903 4.526875 5.815849 5.631607 6.184437 4.978443 6.709266 6.865083 7.340402 2.446741 3.031138 1.429957 2.509782 6.342951 7.787399 7.160280 8.054182 0.000000 4.770775 3.011960 5.722139 5.764682 2.966861 3.735820 4.779942 1.202507 5.816055 4.528615 6.185807 5.632350 6.708754 4.981837 7.342072 6.866360 3.030945 2.446822 2.509562 1.429959 7.787345 6.346403 8.055220 7.162736 3.700657 0.000000 2.923069 8.345145 4.622596 9.201658 4.465104 6.233140 4.837560 7.551740 2.163414 8.845948 3.449596 9.275215 1.094665 9.217370 3.920049 10.007784 3.867080 6.538999 4.570828 5.877305 2.185171 9.958231 3.438742 10.321883 4.501531 6.755668 0.000000 8.347389 2.922204 9.205651 4.622976 6.235203 4.465566 7.552142 4.842790 8.848036 2.163332 9.278357 3.449521 9.218148 1.094669 10.010827 3.919871 6.541189 3.868032 5.879275 4.572960 9.958954 2.185200 10.323857 3.438687 6.756815 4.505641 9.121186 0.000000 5.030176 10.405179 2.703384 12.389974 4.946886 9.417413 8.603740 7.923745 3.442631 11.167890 2.180763 12.114136 3.922163 11.099908 1.096669 12.906190 5.591895 9.025354 6.973889 7.891109 3.447588 11.965599 2.177373 12.832118 7.755372 7.857520 5.016705 10.514387 0.000000 10.404822 5.030454 12.390445 2.702976 9.416983 4.945568 7.920305 8.605209 11.166629 3.442553 12.113840 2.180781 11.097166 3.921987 12.905667 1.096672 9.024915 5.591458 7.890323 6.973624 11.962688 3.447548 12.830414 2.177277 7.855376 7.756234 10.510827 5.016530 13.704887 0.000000 5.004953 10.228191 5.358418 11.160562 5.918576 8.260428 7.328695 9.211865 3.440032 10.513398 3.948797 11.015138 2.179103 10.607293 3.447898 11.553773 5.815129 8.531785 6.735588 7.877554 1.094171 11.172132 2.185733 11.623039 6.914674 8.576536 2.521541 10.419463 4.352700 12.085807 0.000000 10.230774 5.004518 11.164761 5.358739 8.262768 5.919012 9.211113 7.334128 10.515738 3.440152 11.018519 3.949001 10.608347 2.179060 11.557145 3.447981 8.534123 5.816072 7.879386 6.737607 11.173147 1.094169 11.625356 2.185850 8.576986 6.918760 10.419668 2.521585 12.089737 4.352719 11.425122 0.000000 5.767105 11.114648 4.632070 12.596603 6.084980 9.639100 8.879720 9.343210 3.911765 11.550436 3.445239 12.303545 3.434789 11.457427 2.167305 12.899830 6.460389 9.582998 7.680334 8.695091 2.179760 12.102943 1.095752 12.800541 8.218649 9.012353 4.350062 11.038485 2.495687 13.582258 2.519959 12.205767 0.000000 11.115780 5.767001 12.598931 4.631899 9.640076 6.084437 9.340561 8.883446 11.550918 3.911766 12.305041 3.445315 11.456488 3.434665 12.901206 2.167307 9.583928 6.460586 8.695520 7.681190 12.101874 2.179747 12.800762 1.095743 9.011160 8.221274 11.036680 4.350045 13.584201 2.495547 12.203617 2.520100 13.416699 0.000000 4.099276 9.254603 1.019856 11.547153 3.836403 8.661916 7.684192 6.271201 3.368040 10.361627 2.093460 11.390337 4.554973 10.447002 2.652547 12.385744 4.502310 8.011364 5.865598 6.695038 4.836576 11.528269 4.053070 12.443130 6.747819 6.391691 5.500436 9.801871 2.455733 13.228734 5.916217 11.766548 4.758469 13.327639 0.000000 2.639035 8.206431 1.024995 10.352469 3.027504 7.464939 6.125777 5.438571 2.658372 9.441847 2.084396 10.367766 4.050102 9.741732 3.341613 11.457688 3.244603 6.855339 4.522333 5.513097 4.817478 10.896817 4.524423 11.692242 5.247636 5.369560 4.753410 9.212058 3.667828 12.239591 5.895257 11.286687 5.471496 12.629999 1.737246 0.000000 9.253605 4.100874 11.546863 1.019890 8.660933 3.834863 6.268618 7.684394 10.359503 3.368119 11.389207 2.093088 10.443244 4.554735 12.384227 2.651369 8.010441 4.502036 6.694021 5.865141 11.524272 4.835970 12.440317 4.051973 6.389925 6.747859 9.797307 5.500293 13.227735 2.454181 11.761540 5.915571 13.324547 4.757087 12.438373 11.207450 0.000000 8.207273 2.642266 10.354474 1.024983 7.466042 3.027951 5.438559 6.126849 9.442144 2.659934 10.369124 2.084766 9.740598 4.051570 11.458860 3.341395 6.856420 3.246186 5.514070 4.523649 10.895667 4.818477 11.692290 4.524673 5.370129 5.248914 9.210097 4.755033 12.241277 3.667004 11.284676 5.896279 12.629902 5.471433 11.209643 9.951152 1.737008 0.000000 3.718711 4.873297 3.876901 7.310652 1.021297 4.702757 5.302577 2.646305 4.054595 5.869271 4.175026 6.983894 4.958399 5.953039 5.150806 7.985202 2.076494 3.825482 2.697191 2.683642 5.806180 7.107243 5.875735 8.033573 4.105537 2.372254 5.290242 5.350466 5.625607 8.894992 6.655136 7.450278 6.768479 8.975518 4.521865 3.886476 8.266514 7.033124 0.000000 2.845719 6.508721 2.128869 8.776565 1.027278 5.943791 5.646716 3.974324 2.750520 7.536052 2.523428 8.562983 3.908382 7.656832 3.593409 9.555735 2.088888 5.252817 3.368299 3.998784 4.673345 8.757924 4.530538 9.637240 4.534653 3.822246 4.513177 7.077846 4.041883 10.410722 5.665833 9.073586 5.460832 10.546537 2.834981 2.293645 9.686820 8.487571 1.758691 0.000000 6.509772 2.845200 8.777396 2.126684 5.943634 1.027267 3.973761 5.646404 7.535959 2.748837 8.563459 2.521147 7.655541 3.907207 9.555884 3.591356 5.253253 2.088641 3.999050 3.368149 8.756398 4.672159 9.636506 4.528866 3.822173 4.534430 7.076092 4.512206 10.411112 4.039944 9.071366 5.664888 10.545551 5.459257 9.687766 8.486497 2.833159 2.293416 5.663841 6.958738 0.000000 4.874502 3.718765 7.312169 3.874264 4.704062 1.021326 2.641917 5.303146 5.869985 4.054847 6.985343 4.173914 5.952723 4.960112 7.986638 5.150120 3.826613 2.076602 2.683757 2.697351 7.107064 5.807963 8.034299 5.876322 2.369736 4.105959 5.349423 5.292495 8.896712 5.624329 7.449522 6.657594 8.976170 6.769178 8.268229 7.032345 4.518852 3.885325 4.679894 5.665457 1.758631 0.000000 C18H16N6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.3627999999997 AuxInfo=1/0/N:23,24,21,22,15,16,13,14,25,26,19,20,11,12,9,10,17,18,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:42SSNNNNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3s9;s4s10;s9;s10;s11;s12;s1s5;s2s6;s17;s18s19;s13;s14;s15s21;s16s22;s7s19;s8s20;s13;s14;s15;s16;s21;s22;s23;s24;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3411317 0.0745768 0.0731786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 14983 LenP2D= 44733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.49D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 283 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1818.17689112840 -1818.14396721490 0.032923913503 -1818.38738379223 -0.243416577327 -1817.63537724446 0.752006547764 -1818.53846691221 -0.903089667745 -1818.59903255163 -0.060565639424 -1818.60294626029 -0.003913708659 -1818.60324600797 -0.000299747682 -1818.60329036367 -0.000044355694 -1818.60330256456 -0.000012200891 -1818.60364223480 -0.000339670240 -1818.60364273981 -0.000000505010 -1818.60364243320 0.000000306609 -1818.60364304911 -0.000000615908 -1818.60364316934 -0.000000120238 -1818.60364317230 -0.000000002960 -1818.60364317246 -0.000000000159 -1818.60364317260 -0.000000000132 -1818.60364317269 -0.000000000093 -1818.60364317 19 1.811172108846e+03 -9.003714909279e+03 3.007233092058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147298425. IVT= 309274 IEndB= 309274 NGot= 2818572288 MDV= 1686025524 LenX= 1686025524 LenY= 1685930219 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= 47586 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147001893. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 7.90D+02 1.90D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.10D+02 2.59D+00. 126 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.42D+00 1.02D-01. 126 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.23D-03 3.87D-03. 102 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 4.66D-07 5.27D-05. 18 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.24D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 7.05D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.236 0.158 239.650 41.196 0.134 269.082 585.535 0.581 472.644 159.580 0.724 675.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4432.900S 2017-04-14T03:36:08.000+02:00 -88.11204 -88.11203 -14.03062 -14.03053 -14.02679 -14.02670 -13.99544 -13.99539 -9.99299 -9.99297 -9.97345 -9.97340 -9.94678 -9.94672 -9.93780 -9.93766 -9.93520 -9.93514 -9.92261 -9.92258 -9.92242 -9.92238 -9.92052 -9.92047 -9.91296 -9.91291 -7.71293 -7.71292 -5.73631 -5.73630 -5.73104 -5.73103 -5.72207 -5.72206 -0.87467 -0.87132 -0.86167 -0.85838 -0.81850 -0.81773 -0.78249 -0.78244 -0.74913 -0.73432 -0.72600 -0.69085 -0.68124 -0.67889 -0.66157 -0.63896 -0.57767 -0.57758 -0.56930 -0.56780 -0.55064 -0.54471 -0.51345 -0.50525 -0.49164 -0.49002 -0.48551 -0.48203 -0.47226 -0.46107 -0.43783 -0.43663 -0.43231 -0.40754 -0.40732 -0.40198 -0.40003 -0.39192 -0.38365 -0.36879 -0.36777 -0.35315 -0.34543 -0.33803 -0.33532 -0.33063 -0.33014 -0.30996 -0.30474 -0.30350 -0.29574 -0.29259 -0.29042 -0.28887 -0.28638 -0.28513 -0.27016 -0.24204 -0.24120 -0.22961 -0.22890 -0.21255 -0.20100 -0.19939 -0.16786 -0.06404 -0.06305 -0.05771 -0.04521 -0.04071 -0.03793 -0.02383 -0.00678 0.00305 0.00997 0.01749 0.02295 0.04644 0.04711 0.06021 0.07738 0.07910 0.09282 0.09360 0.09700 0.09819 0.10927 0.11336 0.11944 0.12551 0.12576 0.12730 0.13296 0.13303 0.14649 0.14910 0.15015 0.17153 0.17667 0.18632 0.18642 0.19076 0.20331 0.20941 0.21040 0.22969 0.23730 0.23962 0.24762 0.25460 0.25726 0.26387 0.26867 0.26985 0.27088 0.27548 0.28607 0.30173 0.30536 0.30662 0.31676 0.32104 0.32560 0.32616 0.33758 0.34126 0.34319 0.34853 0.35495 0.35903 0.36111 0.36163 0.36479 0.36828 0.36920 0.37894 0.38017 0.38286 0.38749 0.39205 0.39341 0.39937 0.40167 0.40483 0.40845 0.41083 0.41279 0.41839 0.42280 0.42794 0.42902 0.43297 0.44967 0.45037 0.45882 0.46102 0.46324 0.47058 0.47138 0.48597 0.49727 0.50840 0.51155 0.52352 0.52909 0.53567 0.55060 0.55231 0.57074 0.59044 0.59371 0.59829 0.60045 0.60424 0.61575 0.61947 0.62141 0.62837 0.63339 0.63616 0.64475 0.66111 0.66238 0.67819 0.68379 0.68756 0.69574 0.71258 0.72994 0.73078 0.74702 0.75294 0.80244 0.80440 0.80851 0.81962 0.82197 0.84080 0.85551 0.86752 0.87189 0.88484 0.88722 0.88988 0.90776 0.91607 0.91715 0.96034 0.96628 0.96796 0.97181 0.97238 1.00732 1.01876 1.05080 1.05711 1.07782 1.07986 1.09443 1.09954 1.09965 1.11261 1.13172 1.13265 1.18003 1.18122 1.20135 1.24775 1.25117 1.25761 1.27079 1.28529 1.35434 1.37372 1.39147 1.40971 1.42062 1.43028 1.48554 1.48896 5.14071 5.14179 5.19469 5.19951 5.24113 5.24985 7.50626 7.52545 22.26868 22.27868 22.32010 22.52423 22.52626 22.54885 22.55997 22.56019 22.63036 22.63069 22.63899 22.64379 22.65274 22.65309 22.71793 22.71980 22.76150 22.76176 31.47942 31.47987 31.48803 31.49000 31.51182 31.51206 191.77080 191.79320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.246292 0.246415 -0.706636 -0.706638 -0.601756 -0.601882 -0.056759 -0.056673 -0.337997 -0.338147 0.425148 0.424947 -0.209351 -0.209204 -0.373498 -0.373525 -0.187802 -0.188246 0.222576 0.222409 -0.251875 -0.251870 -0.198224 -0.198258 -0.296733 -0.296536 0.257940 0.257938 0.226932 0.226904 0.235317 0.235349 0.229597 0.229615 0.309675 0.332363 0.309690 0.332427 0.350070 0.384913 0.385050 0.350041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S N N N N N N C C C C C C C C C C C C C C C C C C 0.246292 0.246415 -0.064597 -0.064520 0.133227 0.133209 -0.056759 -0.056673 -0.337997 -0.338147 0.425148 0.424947 0.048589 0.048734 -0.146566 -0.146621 -0.187802 -0.188246 0.222576 0.222409 -0.016559 -0.016521 0.031373 0.031357 -0.296733 -0.296536 0.00000 2.70224381e-03 2.05892676e+00 -5.72428835e-03 3.81236335e+02 1.58116287e-01 2.39650119e+02 4.11958580e+01 1.33957985e-01 2.69081586e+02 -0.6035 -0.0008 -0.0008 0.0012 2.9463 12.0504 12.4049 26.4194 26.6021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9236 26.3946 26.5989 38.1266 38.2821 54.8993 69.4061 86.3171 89.6763 125.0143 125.9638 136.8144 137.6245 155.7218 181.1807 201.3574 244.7549 247.0596 269.1445 270.9156 286.9580 303.8510 353.2040 365.4756 392.4344 397.2959 402.9421 417.9098 426.4538 445.3211 446.9068 456.2232 458.9075 480.8168 489.4242 508.8351 523.1918 528.1447 539.6803 540.0641 547.0408 547.0917 575.0492 580.6586 590.2998 595.8066 608.8357 617.6729 660.3050 660.9327 674.0875 721.5309 723.1980 730.3723 730.4813 759.1739 759.8315 803.4732 824.2320 824.2499 854.9733 855.0420 947.4196 947.5043 980.2534 980.2571 1006.1045 1006.5354 1021.0335 1038.4335 1039.0564 1053.7577 1054.3755 1138.8491 1138.8817 1172.7889 1172.8764 1176.0274 1195.3160 1252.8157 1261.8104 1262.4234 1296.8748 1307.1775 1307.2415 1324.3723 1383.7545 1383.8488 1439.3951 1439.5434 1474.1148 1474.2857 1567.3393 1580.3645 1580.4103 1591.9087 1602.9581 1604.4375 1624.7802 1624.9632 1659.2402 1661.2881 2124.5449 2134.2739 3123.0723 3123.0785 3142.6930 3142.6952 3153.0068 3153.0489 3173.1838 3173.2327 3387.2173 3389.6981 3466.5688 3466.7820 3582.9676 3583.9683 3623.4418 3623.6893 6.3168 4.8487 5.5286 8.4725 6.5575 7.2760 6.1567 5.6428 5.3991 11.3729 9.0561 5.5899 5.6358 8.0236 5.0263 5.5285 5.5904 6.9034 5.2510 4.6133 7.8707 6.6280 4.4222 5.3381 5.3838 2.7302 4.0189 1.4532 1.8245 3.0101 3.2161 2.1109 1.8961 1.7403 1.7863 6.2159 3.7600 3.1816 3.7084 4.4258 6.5125 6.4833 2.9837 3.6556 1.6511 1.8222 8.0319 6.6111 6.5492 6.5703 5.8006 1.2973 1.3000 2.4499 2.7664 1.3199 1.3188 3.5062 4.8251 4.8146 1.4474 1.4474 1.3708 1.3707 1.3256 1.3255 4.1505 3.9725 2.9276 2.1187 2.1241 1.8031 1.8173 1.3112 1.3111 1.0614 1.0546 2.5448 1.7483 8.1648 1.8311 1.8789 3.6293 1.7788 1.7702 5.4749 8.0081 8.0079 2.4327 2.4357 2.8003 2.8014 6.7681 6.2189 6.2363 4.5708 2.8982 3.3060 1.4994 1.4878 1.1490 1.2038 12.5809 12.5957 1.0874 1.0874 1.0893 1.0893 1.0937 1.0937 1.1003 1.1003 1.0566 1.0569 1.0486 1.0486 1.0960 1.0957 1.0976 1.0976 0.0005 0.0020 0.0023 0.0073 0.0057 0.0129 0.0175 0.0248 0.0256 0.1047 0.0847 0.0616 0.0629 0.1146 0.0972 0.1321 0.1973 0.2483 0.2241 0.1995 0.3819 0.3605 0.3250 0.4201 0.4885 0.2539 0.3845 0.1495 0.1955 0.3517 0.3785 0.2589 0.2353 0.2370 0.2521 0.9482 0.6064 0.5229 0.6364 0.7606 1.1483 1.1433 0.5813 0.7262 0.3390 0.3811 1.7541 1.4861 1.6824 1.6910 1.5529 0.3979 0.4006 0.7700 0.8697 0.4482 0.4486 1.3336 1.9313 1.9272 0.6234 0.6235 0.7249 0.7250 0.7505 0.7505 2.4753 2.3713 1.7982 1.3461 1.3512 1.1796 1.1903 1.0020 1.0020 0.8602 0.8547 2.0737 1.4718 7.5504 1.7177 1.7642 3.5964 1.7908 1.7823 5.6578 9.0344 9.0354 2.9696 2.9739 3.5853 3.5874 9.7959 9.1513 9.1773 6.8247 4.3875 5.0142 2.3322 2.3146 1.8638 1.9575 33.4574 33.8043 6.2490 6.2490 6.3390 6.3389 6.4063 6.4064 6.5277 6.5279 7.1428 7.1549 7.4245 7.4252 8.2895 8.2919 8.4909 8.4918 2.0478 3.7597 0.5683 3.5188 1.5345 0.8466 0.5764 1.3233 12.2981 4.9420 0.0308 3.0653 0.5477 0.0957 11.8934 4.7381 10.9186 1.0317 7.6120 0.9139 9.9112 0.1037 7.4626 0.4145 3.6025 6.3212 23.7664 33.3678 19.7704 0.1170 10.8526 13.2646 29.8565 19.1407 5.2290 9.7557 19.8745 0.2257 31.1167 19.6120 1.6430 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