Gaussian 09 GINC-KIMIK2075 CBGUSER 000175611 EM64L-G09RevD.01 21-Sep-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 396.5392063999998 0 1 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4129.inp" -scrdir="/scratch/" chk=000175611.chk nprocshared=4 mem=3800MB #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 000175611 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 35 35 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 20 21 21 22 22 23 24 25 16 23 23 25 25 13 23 18 10 18 28 12 18 29 11 26 27 16 17 14 15 19 20 19 30 20 31 21 22 32 33 34 24 35 24 36 25 37 38 1.7261 1.7858 1.7858 1.3587 1.3587 1.3609 1.4395 1.2287 1.4398 1.4014 1.0153 1.4144 1.3977 1.017 1.4946 1.0975 1.0943 1.3947 1.3949 1.3853 1.3854 1.3948 1.3947 1.3949 1.0865 1.3949 1.0798 1.3948 1.3949 1.0866 1.0865 1.0851 1.395 1.0871 1.3948 1.0861 1.529 1.086 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 10 10 18 12 12 18 8 8 8 11 11 26 10 10 16 9 9 14 6 6 19 12 12 19 12 12 20 1 1 11 11 11 22 7 7 8 13 13 14 13 13 15 16 16 24 17 17 24 2 2 2 3 3 6 21 21 22 4 4 4 5 5 23 6 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 25 25 25 23 18 28 28 18 29 29 11 26 27 26 27 27 16 17 17 14 15 15 19 20 20 19 30 30 20 31 31 11 21 21 22 32 32 8 9 9 14 33 33 15 34 34 24 35 35 24 36 36 3 6 25 6 25 25 22 37 37 5 23 38 23 38 38 123.8797 123.2412 118.1445 118.6003 127.8594 115.5613 116.5793 112.2222 108.927 107.9425 109.8058 112.5679 105.0746 121.6576 118.3398 120.0027 119.3004 119.3146 121.385 120.0011 120.0011 119.9977 119.3001 121.2862 119.4137 119.303 125.1068 115.5899 121.3101 118.688 120.0019 119.9956 121.0446 118.9595 122.9532 126.5949 110.4519 120.0075 120.3045 119.6879 120.0066 121.2567 118.7314 120.0039 120.9105 119.0855 120.0062 120.0101 119.9837 111.7769 112.1576 107.3069 112.1829 107.3045 105.6749 119.9897 120.0105 119.9998 106.1042 110.0898 108.4296 110.092 108.4276 113.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 18 18 18 28 28 28 10 10 28 28 18 18 29 29 12 12 29 29 8 8 26 26 27 27 10 10 17 17 10 10 16 16 9 9 15 15 9 9 14 14 6 6 20 20 6 6 19 19 12 12 30 30 12 12 31 31 1 1 11 11 11 11 32 32 16 16 35 35 17 17 36 36 2 2 2 3 3 3 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 13 13 23 23 23 10 10 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 11 11 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 19 20 2 3 25 11 26 27 11 26 27 7 9 7 9 14 15 14 15 7 8 7 8 16 17 16 17 16 17 1 21 1 21 22 32 22 32 19 30 19 30 20 31 20 31 14 33 14 33 15 34 15 34 13 33 13 33 13 34 13 34 24 35 24 35 24 36 24 36 22 37 22 37 21 37 21 37 4 5 38 4 5 38 4 5 38 119.9937 -59.9259 93.3919 -33.3808 -149.9996 92.3761 -29.429 -143.0093 -86.2372 151.9576 38.3774 -0.0163 179.9976 178.5911 -1.395 -179.9529 0.0369 0.0302 -179.9799 0.0124 179.9979 -179.9706 0.0149 89.9874 -90.0066 -148.7105 31.2956 -32.0294 147.9767 0.0231 -179.9911 -179.983 0.0027 179.988 -0.1973 -0.0061 179.8087 179.9927 0.0195 0.0031 -179.9701 -179.9867 0.2191 0.0029 -179.7913 -179.9225 0.0076 -0.0029 179.9272 179.9285 -0.9146 0.0089 179.1658 -0.0031 -179.9336 179.9707 0.0401 -0.0089 -179.1869 179.8045 0.6264 179.99 -0.0055 0.0039 -179.9916 0.0027 179.9587 -179.8158 0.1402 -0.0072 -179.9925 179.9884 0.0031 0.0039 179.9892 -179.9521 0.0332 61.536 178.1695 -60.1477 -178.1932 -61.5596 60.1231 -58.3145 58.319 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 17766 NPrTT= 88971 LenC2= 12820 LenP2D= 38584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.64D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00285 0.00380 0.00442 0.00507 0.00825 0.01440 0.01488 0.01631 0.01653 0.01824 0.02039 0.02148 0.02156 0.02157 0.02157 0.02159 0.02160 0.02161 0.02164 0.02170 0.02180 0.02195 0.02223 0.02240 0.02250 0.02436 0.02504 0.04978 0.05550 0.06046 0.06643 0.07405 0.07936 0.08349 0.10147 0.13399 0.14955 0.15134 0.15869 0.15947 0.15993 0.16000 0.16001 0.16004 0.16008 0.16030 0.16206 0.16429 0.18268 0.21394 0.21853 0.21962 0.22024 0.22281 0.22409 0.22700 0.23066 0.23289 0.23454 0.23670 0.24214 0.24738 0.24888 0.25058 0.25429 0.25546 0.26536 0.28254 0.28921 0.30230 0.30358 0.33438 0.34025 0.34286 0.34418 0.35159 0.35210 0.35221 0.35234 0.35276 0.35331 0.35499 0.35594 0.37793 0.38169 0.39731 0.42357 0.42503 0.42983 0.43230 0.44811 0.44931 0.45112 0.45517 0.46293 0.46355 0.46491 0.46569 0.46923 0.47390 0.47908 0.49518 0.51595 0.52247 0.53571 0.56626 0.89260 RFO step: Lambda=-4.21126663D-09. 1 2 3 0.00195674 0.00000130 0.00000000 0.00000042 0.00000012 0.00000012 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 A64 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 3.48573 3.61314 3.61354 2.68796 2.68974 2.73097 2.59306 2.39684 2.78201 2.63386 1.93097 2.67856 2.66358 1.93164 2.88454 2.08185 2.08772 2.67122 2.68106 2.69006 2.68862 2.65843 2.65730 2.65846 2.07323 2.66349 2.06151 2.65652 2.66958 2.07041 2.06552 2.06603 2.67326 2.06673 2.67092 2.06892 2.92739 2.06930 2.08227 2.13499 2.10233 2.04252 2.12674 2.22953 2.00875 2.04488 1.97785 1.86381 1.88920 1.91207 1.92246 1.89605 2.13735 2.10725 2.03856 2.04603 2.15175 2.08536 2.06426 2.08638 2.12764 2.10804 2.09507 2.08006 2.09023 2.08116 2.11178 2.07526 2.05449 2.15342 2.11751 2.06519 2.10040 2.13925 2.16704 1.97681 2.06934 2.09922 2.11462 2.08552 2.09683 2.10083 2.06705 2.10355 2.11259 2.09506 2.09230 2.09582 1.84154 1.98867 1.85773 1.98644 1.85940 1.92082 2.09472 2.08458 2.10388 1.86459 1.91835 1.90520 1.91646 1.90487 1.95222 1.67292 -1.57295 1.09086 -1.02191 -3.10744 1.67663 -0.43024 -2.46880 -1.30491 2.87140 0.83284 0.08167 -3.07292 3.05534 -0.09925 -3.13716 0.01467 0.01324 -3.11812 0.01465 -3.11371 -3.13591 0.01892 1.24873 -1.88454 -2.95510 0.19481 -0.87046 2.27946 -0.00946 3.13931 3.12411 -0.01030 3.14145 0.01427 0.00773 -3.11945 -3.13797 -0.00083 -0.00621 3.13094 3.13577 -0.00122 0.00463 -3.13236 3.05692 -0.08086 0.02219 -3.11559 -3.05731 0.07948 -0.02390 3.11288 -0.00689 3.13085 3.13911 -0.00633 0.01003 -3.12675 -3.13625 0.01016 -3.12963 0.01208 0.00487 -3.13661 -0.00002 -3.13928 3.12687 -0.01239 0.00340 3.14131 -3.13831 -0.00040 -0.00574 3.13958 3.13352 -0.00435 1.14611 -3.09074 -0.97317 3.10506 -1.13178 0.98578 -1.01684 1.02950 -3.13612 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00034 -0.00034 0.00016 0.00018 0.00024 -0.00053 -0.00048 -0.00053 -0.00041 -0.00036 -0.00041 -0.00040 -0.00039 -0.00052 -0.00051 0.00069 0.00067 0.00026 0.00024 -0.00140 -0.00141 -0.00096 -0.00097 0.00032 0.00039 0.00031 0.00038 0.00033 0.00040 0.00005 0.00007 -0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00006 -0.00016 -0.00013 -0.00014 -0.00011 0.00019 0.00021 0.00017 0.00020 0.00011 0.00009 0.00011 0.00009 -0.00008 -0.00012 -0.00009 -0.00012 0.00001 0.00003 -0.00003 -0.00001 -0.00005 -0.00002 -0.00008 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00008 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00010 0.00009 0.00008 0.00008 0.00007 0.00007 0.00004 0.00003 0.00003 3.48569 3.61306 3.61361 2.68801 2.68977 2.73095 2.59306 2.39687 2.78200 2.63384 1.93097 2.67856 2.66356 1.93164 2.88456 2.08185 2.08772 2.67123 2.68106 2.69008 2.68862 2.65844 2.65730 2.65845 2.07323 2.66349 2.06151 2.65653 2.66958 2.07040 2.06553 2.06603 2.67326 2.06673 2.67093 2.06892 2.92738 2.06930 2.08227 2.13495 2.10226 2.04257 2.12674 2.22952 2.00875 2.04489 1.97782 1.86384 1.88921 1.91203 1.92247 1.89608 2.13734 2.10724 2.03857 2.04602 2.15176 2.08536 2.06427 2.08638 2.12762 2.10805 2.09506 2.08007 2.09023 2.08114 2.11180 2.07527 2.05448 2.15341 2.11750 2.06517 2.10042 2.13923 2.16704 1.97684 2.06934 2.09921 2.11462 2.08553 2.09683 2.10082 2.06706 2.10354 2.11259 2.09506 2.09231 2.09581 1.84152 1.98868 1.85778 1.98642 1.85936 1.92084 2.09472 2.08457 2.10388 1.86458 1.91836 1.90519 1.91645 1.90485 1.95225 1.67258 -1.57329 1.09102 -1.02173 -3.10720 1.67610 -0.43072 -2.46933 -1.30533 2.87104 0.83243 0.08127 -3.07331 3.05483 -0.09976 -3.13647 0.01533 0.01350 -3.11788 0.01325 -3.11511 -3.13687 0.01795 1.24905 -1.88414 -2.95480 0.19520 -0.87013 2.27986 -0.00941 3.13938 3.12409 -0.01031 3.14140 0.01426 0.00775 -3.11939 -3.13813 -0.00096 -0.00635 3.13082 3.13596 -0.00101 0.00480 -3.13216 3.05702 -0.08078 0.02231 -3.11550 -3.05739 0.07936 -0.02399 3.11276 -0.00689 3.13088 3.13908 -0.00633 0.00997 -3.12677 -3.13634 0.01011 -3.12961 0.01209 0.00487 -3.13662 -0.00005 -3.13927 3.12679 -0.01243 0.00339 3.14130 -3.13831 -0.00039 -0.00571 3.13960 3.13350 -0.00437 1.14621 -3.09065 -0.97309 3.10515 -1.13171 0.98584 -1.01680 1.02953 -3.13610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.006822 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880608e-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 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 19 20 21 21 22 22 23 24 25 16 23 23 25 25 13 23 18 10 18 28 12 18 29 11 26 27 16 17 14 15 19 20 19 30 20 31 21 22 32 33 34 24 35 24 36 25 37 38 1.8446 1.912 1.9122 1.4224 1.4234 1.4452 1.3722 1.2684 1.4722 1.3938 1.0218 1.4174 1.4095 1.0222 1.5264 1.1017 1.1048 1.4136 1.4188 1.4235 1.4228 1.4068 1.4062 1.4068 1.0971 1.4095 1.0909 1.4058 1.4127 1.0956 1.093 1.0933 1.4146 1.0937 1.4134 1.0948 1.5491 1.095 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 10 10 18 12 12 18 8 8 8 11 11 26 10 10 16 9 9 14 6 6 19 12 12 19 12 12 20 1 1 11 11 11 22 7 7 8 13 13 14 13 13 15 16 16 24 17 17 24 2 2 2 3 3 6 21 21 22 4 4 4 5 5 23 6 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 25 25 25 23 18 28 28 18 29 29 11 26 27 26 27 27 16 17 17 14 15 15 19 20 20 19 30 30 20 31 31 11 21 21 22 32 32 8 9 9 14 33 33 15 34 34 24 35 35 24 36 36 3 6 25 6 25 25 22 37 37 5 23 38 23 38 38 122.3258 120.4545 117.028 121.8531 127.7426 115.0928 117.1629 113.3224 106.7884 108.2434 109.5536 110.1487 108.6359 122.4611 120.7363 116.8009 117.2289 123.286 119.4825 118.2735 119.5406 121.9046 120.782 120.0387 119.1788 119.7616 119.2418 120.996 118.9036 117.7135 123.3817 121.3243 118.3266 120.344 122.57 124.1625 113.2629 118.5642 120.2764 121.1591 119.4913 120.1396 120.3685 118.4334 120.5243 121.0423 120.0383 119.8801 120.0815 105.5123 113.9424 106.4402 113.8144 106.5358 110.0549 120.0187 119.4374 120.5436 106.8333 109.9134 109.1599 109.8048 109.141 111.8542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 13 18 18 18 28 28 28 10 10 28 28 18 18 29 29 12 12 29 29 8 8 26 26 27 27 10 10 17 17 10 10 16 16 9 9 15 15 9 9 14 14 6 6 20 20 6 6 19 19 12 12 30 30 12 12 31 31 1 1 11 11 11 11 32 32 16 16 35 35 17 17 36 36 2 2 2 3 3 3 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 13 23 23 23 10 10 10 10 10 10 18 18 18 18 12 12 12 12 18 18 18 18 11 11 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 19 20 2 3 25 11 26 27 11 26 27 7 9 7 9 14 15 14 15 7 8 7 8 16 17 16 17 16 17 1 21 1 21 22 32 22 32 19 30 19 30 20 31 20 31 14 33 14 33 15 34 15 34 13 33 13 33 13 34 13 34 24 35 24 35 24 36 24 36 22 37 22 37 21 37 21 37 4 5 38 4 5 38 4 5 95.8512 -90.1232 62.5019 -58.551 -178.043 96.0637 -24.6511 -141.4519 -74.7661 164.5191 47.7183 4.6794 -176.0653 175.0583 -5.6864 -179.746 0.8403 0.7586 -178.6552 0.8392 -178.4024 -179.6744 1.084 71.5471 -107.976 -169.315 11.1619 -49.8738 130.6032 -0.5421 179.8691 178.9986 -0.5902 179.9918 0.8177 0.4426 -178.7314 -179.7926 -0.0477 -0.3556 179.3894 179.6664 -0.0698 0.2652 -179.471 175.1484 -4.6332 1.2717 -178.51 -175.1708 4.5537 -1.3695 178.3549 -0.395 179.3846 179.8578 -0.3625 0.5744 -179.1494 -179.6941 0.5821 -179.3144 0.6923 0.279 -179.7143 -0.0012 -179.8675 179.1563 -0.71 0.1947 179.9839 -179.8121 -0.0228 -0.3286 179.8845 179.5374 -0.2495 65.6672 -177.0861 -55.7588 177.907 -64.8464 56.4809 -58.2606 58.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.5392063999998 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.557393 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0.79216 0.08876 0.86053 0.82860 0.83415 0.10871 0.08879 0.10127 1.17434 0.81406 0.75325 0.53238 0.93134 0.84934 0.85620 0.08482 0.18146 0.17977 1.17433 0.81398 0.75210 0.54144 0.93204 0.85032 0.85918 0.04831 0.20343 0.17661 1.17435 0.81405 0.75411 0.49546 0.85217 0.91345 0.86843 0.19480 -0.03479 0.18970 1.17437 0.81411 0.75608 0.50992 0.83131 0.94822 0.84780 0.12047 0.14669 0.09519 1.17465 0.81372 0.73313 0.83632 0.89564 0.75112 0.81970 0.18116 0.17495 0.14544 1.17438 0.81413 0.75688 0.51609 0.83919 0.93129 0.85421 0.14793 0.06913 0.12134 1.17459 0.81391 0.79832 0.36137 0.88418 0.86893 0.70033 0.05259 0.10365 0.04966 0.51125 0.22613 0.51568 0.23006 0.50214 0.20952 0.50316 0.20930 0.51889 0.24762 0.50935 0.17676 0.51549 0.20658 0.51466 0.22418 0.51624 0.22632 0.51623 0.23101 0.51968 0.24169 0.51930 0.24113 0.51529 0.25911 -3.3255 -0.0041 2.3649 4.0806 -169.7474 -150.0343 -164.6652 -8.2560 -1.5869 3.3367 -8.2651 11.4480 -3.1829 -8.2560 -1.5869 3.3367 -126.5032 40.3284 -16.3923 -39.4589 -116.0193 38.8783 -26.8478 12.8686 10.7844 13.2073 -22172.9729 -1907.6737 -1127.8306 305.1176 130.4025 681.0568 -29.1743 164.7704 -48.1350 -3685.4153 -3793.9523 -492.0305 -190.7746 80.3918 201.3395 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 0 396.5392063999998 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.637328 0.000000 11.293328 3.044312 0.000000 13.511430 3.124021 4.085806 0.000000 13.294190 4.084012 3.114574 2.285118 0.000000 10.800759 2.769122 2.767373 2.811944 2.817026 0.000000 5.512015 7.208263 8.008312 8.951378 9.452543 6.648137 0.000000 3.350229 8.868364 8.972731 10.532022 10.603165 7.936898 2.335523 0.000000 5.223667 6.843810 6.726801 8.346220 8.279665 5.665405 2.367112 2.341180 0.000000 3.141459 9.855320 10.230222 11.633189 11.878334 9.147716 2.831438 1.472178 3.719965 0.000000 2.814439 10.223718 10.597551 12.318546 12.556394 9.843959 3.636158 2.505322 4.532616 1.526432 0.000000 6.605911 5.541339 5.466955 6.935301 6.896071 4.250267 2.990263 3.709534 1.417431 5.006843 5.770802 0.000000 9.363561 3.332558 3.291162 4.185619 4.166471 1.445166 5.305861 6.499357 4.223872 7.727914 8.428510 2.808001 0.000000 7.269600 5.452034 4.648194 6.538399 6.060057 3.730947 4.393028 4.738710 2.425272 6.143741 6.869144 1.423521 2.418812 0.000000 7.548802 4.661431 5.341386 6.150640 6.557351 3.751072 2.897242 4.430418 2.499380 5.486020 6.223515 1.422755 2.432141 2.458495 0.000000 1.844569 11.025325 11.083522 13.173869 13.212900 10.597030 4.813771 3.233360 5.185848 2.577655 1.413551 6.480906 9.169721 7.386344 7.141792 0.000000 4.119741 10.027549 10.733221 12.318386 12.758766 10.017406 3.804085 3.516527 5.188906 2.560569 1.418753 6.225457 8.662490 7.426934 6.397402 2.412364 0.000000 4.651444 7.535334 7.839789 9.196667 9.390631 6.664687 1.268353 1.393780 1.409505 2.487961 3.392480 2.538045 5.241279 3.776245 3.062003 4.305775 3.981413 0.000000 8.659543 4.474546 3.484143 5.245903 4.653796 2.448172 5.387908 6.067074 3.727087 7.429958 8.136571 2.460743 1.406779 1.406798 2.843871 8.703212 8.571471 4.988637 0.000000 8.894567 3.457417 4.358569 4.744342 5.276924 2.463683 4.252223 5.826646 3.769922 6.893999 7.598082 2.449824 1.406181 2.823044 1.409456 8.495930 7.695289 4.467895 2.459134 0.000000 2.791133 11.615406 11.675576 13.972331 14.010983 11.442557 5.862066 4.531512 6.276362 3.885648 2.482139 7.479602 10.046544 8.341479 8.085917 1.405772 2.828272 5.457222 9.604021 9.382655 0.000000 4.635423 10.653823 11.334401 13.154340 13.575022 10.897131 5.046889 4.734591 6.274285 3.866342 2.468291 7.252001 9.575686 8.374562 7.422465 2.791095 1.412680 5.195533 9.479981 8.649682 2.449369 0.000000 11.546505 1.911990 1.912201 2.433924 2.433064 1.372191 7.470725 8.811686 6.561349 9.991607 10.527791 5.165611 2.468241 4.636429 4.626028 11.234800 10.586858 7.533665 3.356792 3.331212 11.951463 11.331884 0.000000 4.111374 11.434225 11.793938 13.958595 14.181588 11.579960 5.952322 5.149078 6.754846 4.384212 2.857799 7.824310 10.231800 8.797041 8.206846 2.423037 2.447922 5.828851 9.965194 9.447984 1.414629 1.413392 11.993811 0.000000 13.034257 2.780640 2.782521 1.422409 1.423351 2.395938 8.872622 10.253680 7.986967 11.437423 12.030051 6.575774 3.784561 5.976146 6.002860 12.759536 12.084935 8.967409 4.616233 4.641709 13.495460 12.847119 1.549109 13.533613 0.000000 4.225879 9.578631 10.264668 11.310051 11.758064 8.973780 2.389390 2.077952 3.928947 1.101668 2.160858 5.037568 7.601377 6.311535 5.239775 3.460709 2.635623 2.546889 7.495124 6.615440 4.638107 4.043617 9.833117 4.861284 11.239384 0.000000 2.901943 10.799831 11.061976 12.423923 12.601423 9.908497 3.749494 2.099083 4.396831 1.104774 2.170779 5.735134 8.488882 6.777841 6.312205 2.830119 3.337207 3.299895 8.102531 7.715571 4.183165 4.541367 10.825586 4.878846 12.243540 1.792219 0.000000 2.813595 9.270384 9.040297 10.873448 10.732106 8.179567 3.253768 1.021828 2.528264 2.139774 2.928941 3.942623 6.740700 4.709329 4.920141 3.212737 4.128648 2.118958 6.101403 6.263157 4.500790 5.198443 9.053170 5.352159 10.492444 2.979114 2.419421 0.000000 4.801828 7.484992 6.972154 8.892773 8.579479 6.129595 3.246098 2.454912 1.022177 3.924780 4.695385 2.069503 4.716599 2.525291 3.376233 5.092234 5.557174 2.084953 3.929648 4.519220 6.190813 6.579866 7.020709 6.859061 8.425796 4.373120 4.433600 2.207168 0.000000 6.856931 6.398718 5.188726 7.407710 6.665199 4.609493 4.910214 4.725614 2.639593 6.188838 6.889989 2.189434 3.412594 1.097104 3.454410 7.218468 7.614623 4.047119 2.165099 3.920121 8.175011 8.528708 5.461305 8.786877 6.744588 6.531602 6.708870 4.460212 2.289055 0.000000 7.358812 5.179053 6.261565 6.800092 7.456810 4.640914 2.170565 4.147017 2.743484 4.960963 5.687170 2.175014 3.428696 3.443309 1.090905 6.755303 5.712095 2.762221 3.934679 2.181808 7.694328 6.778001 5.449075 7.697576 6.791400 4.539434 5.835664 4.832267 3.746193 4.351376 0.000000 4.978886 9.551252 10.533123 11.782159 12.396566 9.616353 3.311431 3.662569 5.121457 2.740935 2.165258 6.016101 8.307983 7.322669 5.962773 3.404510 1.095612 3.826135 8.379027 7.219088 3.923777 2.181706 10.203760 3.442857 11.660790 2.361951 3.599278 4.472197 5.667769 7.654961 5.144999 0.000000 9.301088 4.855632 3.180873 5.258890 4.195852 2.664252 6.429048 6.918636 4.607014 8.326357 9.015968 3.457295 2.173525 2.182892 3.936726 9.478427 9.512729 5.937424 1.093027 3.444490 10.353387 10.382563 3.403531 10.779938 4.450026 8.464592 8.947501 6.834778 4.628319 2.507336 5.027557 9.380530 0.000000 9.686520 3.056527 4.713089 4.335128 5.338372 2.687219 4.694305 6.545694 4.669513 7.470882 8.147343 3.444643 2.171749 3.916149 2.177141 9.143084 8.086472 5.155946 3.443857 1.093295 9.991579 9.016297 3.357508 9.927289 4.494528 7.055343 8.323968 7.089873 5.497537 5.013165 2.524006 7.490951 4.337840 0.000000 2.902526 12.345796 12.191837 14.702318 14.606369 12.119126 6.800694 5.278023 6.953832 4.753260 3.465097 8.168732 10.727110 8.903091 8.888095 2.175786 3.921820 6.271849 10.178216 10.165154 1.093665 3.447054 12.604627 2.189269 14.149353 5.598570 4.911906 5.064120 6.732600 8.622240 8.582555 5.017281 10.850342 10.831390 0.000000 5.730198 10.696725 11.608198 13.299100 13.860651 11.196052 5.527331 5.595748 6.958907 4.735940 3.455098 7.803147 9.938652 8.965145 7.799332 3.885894 2.176081 5.873030 9.975891 8.942100 3.441908 1.094823 11.547162 2.178885 13.037166 4.720410 5.459369 6.146781 7.367357 9.217984 7.085529 2.511629 10.905938 9.191960 4.355066 0.000000 4.964311 12.049654 12.399384 14.689036 14.905111 12.358446 6.949418 6.212568 7.718837 5.479235 3.952816 8.733257 11.043440 9.659681 9.093212 3.416295 3.443572 6.850298 10.786468 10.282295 2.173222 2.183993 12.684497 1.095027 14.222870 5.936022 5.952865 6.376061 7.807495 9.640578 8.598496 4.353111 11.573393 10.736311 2.516831 2.518645 0.000000 13.708392 2.924089 2.933149 2.065486 2.066064 3.353801 9.611567 11.015195 8.769311 12.176778 12.668392 7.375361 4.649459 6.782354 6.790207 13.365709 12.651372 9.730323 5.446969 5.448981 14.015228 13.322216 2.210140 13.990718 1.101892 11.989482 13.026122 11.253183 9.205592 7.524335 7.542049 12.241496 5.244399 5.246510 14.650567 13.455807 14.617068 0.000000 0.4193598 0.0495586 0.0484540 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= 267 270 271 271 271 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 17766 NPrTT= 88971 LenC2= 12587 LenP2D= 37866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.24D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 270 270 270 270 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2455.27903317879 -2450.36641312798 4.912620050807 -2455.30394296446 -4.937529836479 -2455.68977853270 -0.385835568234 -2455.71013415922 -0.020355626523 -2455.73569157527 -0.025557416050 -2455.73751939626 -0.001827820995 -2455.73773049664 -0.000211100371 -2455.73776015229 -0.000029655652 -2455.73784955863 -0.000089406340 -2455.73785243253 -0.000002873905 -2455.73785233672 0.000000095813 -2455.73785504584 -0.000002709123 -2455.73785522975 -0.000000183904 -2455.73785523989 -0.000000010144 -2455.73785524026 -0.000000000374 -2455.73785524030 -0.000000000035 -2455.73785524031 -0.000000000007 -2455.73785524 18 2.448720616402e+03 -1.080011180218e+04 3.394858973157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 498073600 MDV= 497888315 LenX= 497888315 LenY= 497797874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30835172e+00 -1.59976671e-03 9.30403844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010199020 0.044148256 0.013872910 0.001189042 -0.020750798 -0.031768258 -0.019672274 -0.022663135 0.021031519 0.028262880 0.025143744 -0.035097083 -0.007105306 0.023688931 0.045894113 0.054962339 -0.009164782 0.003114523 0.005316138 -0.034154861 -0.037536005 0.018056445 0.008346187 0.004290979 0.006529053 0.005188482 0.007024510 -0.002511174 0.006292341 -0.015701441 0.002534116 0.010710794 -0.010750817 -0.039763969 -0.000064478 -0.006716036 -0.030940481 -0.005237884 -0.001927082 0.011034082 0.009497434 0.009913434 0.020917656 -0.020110165 -0.018797753 0.003416403 -0.036274226 -0.004889344 0.000302438 -0.012230881 -0.002664038 -0.018363900 0.031561304 0.033217077 0.008318814 0.008127525 0.009546864 -0.004447224 -0.001476913 -0.005581266 -0.009788350 -0.000689877 0.011234238 0.003827444 -0.011751741 -0.003518837 -0.005167349 0.043592952 0.005329185 -0.003677334 -0.007557769 0.003997318 -0.001009888 -0.030248944 -0.003609268 0.004324714 -0.003414213 -0.002780482 -0.006045483 0.004285852 0.002161262 -0.003607728 0.002703780 0.003599535 0.000147605 0.002626128 0.002746967 -0.002806061 0.004259843 0.004021173 -0.012118335 0.001935129 -0.000217854 0.004845309 0.003787198 -0.004089755 0.005152240 0.000831840 0.002890620 0.004228101 -0.003900213 -0.003003549 -0.003443037 0.003090729 0.003715101 0.001339801 -0.005905598 -0.001846725 -0.003427952 -0.004049885 0.003475018 -0.000609756 -0.010172084 -0.000580752 0.054962339 0.016109435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2455.77840229562 -2455.77843587485 -0.000033579227 -2455.77843549190 0.000000382943 -2455.77843606908 -0.000000577174 -2455.77843608944 -0.000000020366 -2455.77843609645 -0.000000007010 -2455.77843609702 -0.000000000568 -2455.77843609696 0.000000000061 -2455.77843609703 -0.000000000065 -2455.77843610 9 2.446848966151e+03 -1.068911912015e+04 3.340541548683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 498073600 MDV= 497888315 LenX= 497888315 LenY= 497797874 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722062 -100.717066 -100.716497 -24.293219 -24.293164 -18.845077 -18.743641 -14.055248 -14.039053 -10.096477 -10.091542 -10.043919 -9.982439 -9.982249 -9.973342 -9.954589 -9.942507 -9.934395 -9.930949 -9.929563 -9.927979 -9.927734 -9.926264 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0.119958 0.125943 0.136971 0.139516 0.143572 0.147591 0.153395 0.158724 0.167179 0.172202 0.175159 0.188525 0.198608 0.212230 0.220896 0.227486 0.237874 0.247945 0.251759 0.259036 0.265618 0.272677 0.276630 0.282856 0.285716 0.294414 0.300692 0.304962 0.309352 0.311393 0.318209 0.322326 0.324113 0.325276 0.328836 0.335394 0.339351 0.347659 0.348498 0.352164 0.360691 0.365623 0.371435 0.375499 0.381954 0.382524 0.387157 0.392735 0.398606 0.404144 0.410113 0.417556 0.420381 0.424901 0.435039 0.449754 0.453522 0.462612 0.467398 0.477110 0.483320 0.499222 0.504433 0.514850 0.528864 0.555996 0.565081 0.571667 0.586827 0.591443 0.595657 0.601797 0.604824 0.608709 0.624242 0.630554 0.638957 0.644129 0.657331 0.668563 0.671739 0.679495 0.693878 0.706394 0.721317 0.736822 0.751836 0.761548 0.768579 0.780198 0.788405 0.794692 0.801515 0.820406 0.826287 0.844656 0.864431 0.875065 0.884372 0.894887 0.906305 0.910952 0.917132 0.927335 0.931186 0.947005 0.964540 0.966928 0.981675 0.989208 0.990330 1.015831 1.024770 1.037500 1.042961 1.059843 1.077263 1.085811 1.088672 1.108334 1.113186 1.137129 1.142665 1.149065 1.152531 1.184827 1.196163 1.240895 1.268833 1.315759 1.368756 1.412717 1.424548 1.455088 1.510807 1.707083 1.734563 1.752930 2.021309 5.859640 5.871188 5.893044 5.895493 5.898735 5.908439 5.913756 5.917811 5.928100 8.597705 8.746244 8.821456 22.246777 22.287599 22.342365 22.387483 22.450972 22.502594 22.523212 22.549750 22.561123 22.595722 22.609486 22.639161 22.648577 22.690902 22.757255 22.759454 31.458462 31.506666 41.506320 41.548493 52.888045 52.981940 217.471351 217.628560 217.726602 137.016880 137.016952 137.016945 37.167840 37.167883 29.114919 29.117648 22.044964 22.045886 15.961674 15.962065 15.960064 15.956655 15.955562 15.957283 15.957736 15.954878 15.954788 15.956143 15.954510 15.954822 15.954911 15.955881 15.954278 15.954369 21.398178 21.398352 21.398322 20.479773 20.479289 20.479267 20.497060 20.497274 20.497292 20.498010 20.497247 20.498001 3.425150 3.886774 2.576567 2.322668 2.185562 1.914431 1.980932 2.292432 1.809911 2.274499 3.149845 1.742082 2.061832 1.629660 1.984430 2.103392 1.770559 1.936207 1.515093 1.476111 1.810879 1.696509 1.748884 1.549791 2.110695 1.340602 1.728459 2.684755 1.247773 2.114275 1.825449 1.411320 1.453641 1.500290 1.650282 1.574497 1.382465 1.508949 1.658552 1.512809 1.389107 2.020790 1.909858 1.618836 3.205712 2.014613 1.566471 3.285610 1.757140 1.585938 1.619342 1.544375 2.677432 1.785153 2.290254 2.372393 2.290419 2.345181 1.902548 2.414811 2.581224 1.238355 1.214501 1.619341 2.007540 2.315801 1.669123 2.936126 1.520977 2.800953 1.471042 1.477062 1.800466 2.640029 2.279286 2.651662 1.576747 2.685993 2.491153 1.930810 1.540588 1.852654 1.927975 1.372147 1.393969 1.705346 1.762262 1.256219 1.282378 1.847442 1.264509 1.431535 1.638461 1.719939 1.358714 1.536405 1.371134 1.802951 2.565274 1.246487 1.208297 1.151377 1.524893 1.391903 1.286224 1.349537 1.442708 1.626374 1.573918 1.920251 1.597599 1.712135 1.737833 1.677211 1.706634 1.713762 1.429034 1.642929 1.547244 1.621525 1.891488 1.867975 2.048956 1.829436 1.702825 1.682258 1.878943 2.044894 1.814591 1.853425 2.133880 1.874088 2.147448 1.773388 1.753780 1.995331 2.162551 1.719347 2.211465 2.148533 1.939809 2.031250 1.973330 2.448392 2.158712 2.109519 1.846403 2.205650 2.627141 2.147273 2.466008 2.408105 2.232638 2.644599 2.241233 2.541891 3.159818 2.270220 2.375632 2.898290 3.094006 2.345269 2.397462 2.309912 2.495149 2.557186 2.676674 2.860582 2.748556 2.715944 2.688024 3.137839 2.820988 3.031945 3.061235 2.940755 2.678229 2.707265 2.892259 2.939051 2.861862 3.221142 2.585019 2.743269 2.973433 3.104672 2.963563 2.978381 2.977689 2.795955 2.938436 3.226560 3.019737 3.021759 3.137456 3.088397 3.203385 3.259550 3.076835 3.024679 2.992537 2.826265 2.972375 3.115009 3.213476 3.477798 2.817901 3.212286 2.817375 3.052870 3.152153 3.023418 2.778378 2.802339 3.129455 2.777783 3.006897 2.931134 3.201457 3.468675 3.118499 3.552010 5.148138 5.245248 6.281639 6.296150 16.521320 16.516990 16.545904 16.577919 16.535163 16.543370 16.531451 16.526585 16.513032 34.757642 34.798140 34.876458 57.408261 57.406271 57.404488 57.395070 57.377291 57.408376 57.408524 57.406295 57.407775 57.399067 57.392779 57.395475 57.390126 57.397635 57.383240 57.383377 80.072034 80.073261 105.843004 105.845697 135.444649 135.438419 561.674440 561.846081 561.960013 2.446848966151D+03 PT12854.300S 2017-09-21T10:10:17.000+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 Cl Cl Cl F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.017553 0.133269 0.138285 -0.139324 -0.141402 -0.174312 -0.268425 -0.392678 -0.503024 -0.611845 0.622560 0.522632 0.376396 -0.437920 -0.327597 -0.379783 -0.368217 0.308214 -0.356972 -0.351730 -0.221731 -0.244147 -0.525832 -0.224582 0.192463 0.262615 0.254266 0.288337 0.287543 0.233489 0.313899 0.277927 0.261157 0.257449 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-0.03628 0.00269 0.01263 0.02193 0.05707 0.06000 0.06841 0.08256 0.08755 0.09256 0.09836 0.10135 0.10834 0.11409 0.11996 0.12594 0.13697 0.13952 0.14357 0.14759 0.15339 0.15872 0.16718 0.17220 0.17516 0.18853 0.19861 0.21223 0.22090 0.22749 0.23787 0.24795 0.25176 0.25904 0.26562 0.27268 0.27663 0.28286 0.28572 0.29441 0.30069 0.30496 0.30935 0.31139 0.31821 0.32233 0.32411 0.32528 0.32884 0.33539 0.33935 0.34766 0.34850 0.35216 0.36069 0.36562 0.37143 0.37550 0.38195 0.38252 0.38716 0.39274 0.39861 0.40414 0.41011 0.41756 0.42038 0.42490 0.43504 0.44975 0.45352 0.46261 0.46740 0.47711 0.48332 0.49922 0.50443 0.51485 0.52886 0.55600 0.56508 0.57167 0.58683 0.59144 0.59566 0.60180 0.60482 0.60871 0.62424 0.63055 0.63896 0.64413 0.65733 0.66856 0.67174 0.67949 0.69388 0.70639 0.72132 0.73682 0.75184 0.76155 0.76858 0.78020 0.78840 0.79469 0.80152 0.82041 0.82629 0.84466 0.86443 0.87506 0.88437 0.89489 0.90630 0.91095 0.91713 0.92734 0.93119 0.94701 0.96454 0.96693 0.98168 0.98921 0.99033 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97465 1.01014 1.08587 0.93201 1.80234 1.78624 1.79898 0.22773 0.22867 0.22772 0.91338 0.71186 0.87397 0.98089 0.66352 0.89744 0.74387 1.22397 0.97480 1.01127 1.09263 0.91086 1.80100 1.78613 1.79947 0.22746 0.22908 0.22772 0.90054 0.70621 0.88005 0.93213 0.63222 0.87827 0.74387 1.22397 0.97479 1.01127 1.09252 0.91016 1.80208 1.80279 1.78175 0.22738 0.22730 0.22966 0.91434 0.92392 0.64788 0.95210 0.95389 0.54105 1.13103 0.86128 1.02911 0.91984 1.40166 1.40885 1.09556 0.48889 0.49553 0.33340 1.13103 0.86128 1.02891 0.91993 1.37940 1.17537 1.35144 0.47699 0.36661 0.47608 1.13227 0.85942 0.94164 0.89592 1.04940 1.13703 1.26664 0.22543 0.26796 0.38693 1.13250 0.85923 0.96955 0.86049 1.29111 1.05445 1.04347 0.44721 0.34621 0.29570 1.15912 0.83122 0.81923 0.70815 0.94195 1.12781 1.04892 0.10889 0.37310 0.27775 1.15908 0.83120 0.81750 0.74660 0.96583 1.12040 1.04701 0.15989 0.37752 0.26660 1.17426 0.81421 0.72566 0.72005 0.82554 0.92072 0.91087 0.09270 0.19757 0.18453 1.17440 0.81395 0.75881 0.34400 0.81818 0.90836 0.85798 0.04588 -0.13797 -0.17450 1.17441 0.81411 0.76744 0.31008 0.81294 0.84775 0.90571 -0.09501 0.05304 -0.09139 1.17442 0.81399 0.76773 0.33160 0.69692 0.90362 0.93652 -0.09523 0.08921 -0.01725 1.17433 0.81413 0.74595 0.55349 0.91062 0.84347 0.87707 0.12866 0.22648 0.15800 1.17434 0.81409 0.75140 0.55632 0.92471 0.81685 0.88626 0.04629 0.18068 0.16464 1.17452 0.81381 0.74614 0.71474 0.87985 0.76091 0.88347 0.19066 0.03066 0.08597 1.17441 0.81404 0.75675 0.55297 0.81886 0.89590 0.89014 0.20562 0.04662 0.23116 1.17448 0.81442 0.79225 0.11603 0.85142 0.81059 0.83306 0.10257 0.10520 0.09645 1.17437 0.81407 0.75431 0.53920 0.92673 0.81671 0.87717 0.08181 0.17998 0.16849 1.17438 0.81403 0.75376 0.55760 0.92001 0.81978 0.87918 0.05247 0.21346 0.16126 1.17438 0.81408 0.75505 0.51680 0.82461 0.89488 0.89709 0.18622 -0.01625 0.18030 1.17441 0.81416 0.75639 0.51996 0.80635 0.93162 0.86813 0.14788 0.14168 0.06639 1.17486 0.81372 0.74309 0.80937 0.88039 0.73991 0.75251 0.14793 0.14999 0.16395 1.17443 0.81417 0.75713 0.53425 0.81669 0.91251 0.87149 0.18958 0.07980 0.07220 1.17477 0.81390 0.79658 0.42652 0.89496 0.80837 0.68076 0.05706 0.09734 0.05792 0.50717 0.23028 0.51065 0.23019 0.49308 0.20743 0.49873 0.20689 0.51474 0.26022 0.50329 0.18177 0.51275 0.22963 0.51015 0.22552 0.50957 0.22765 0.51118 0.23113 0.51448 0.24866 0.51437 0.24710 0.50842 0.25445 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 Cl Cl Cl F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.083265 0.042306 0.039299 -0.165152 -0.167039 -0.162647 -0.299910 -0.396127 -0.491621 -0.566112 0.590912 0.500925 0.398459 -0.432204 -0.315571 -0.280742 -0.386484 0.303523 -0.332852 -0.345942 -0.227179 -0.226971 -0.375720 -0.222237 0.191832 0.262556 0.259161 0.299487 0.294378 0.225037 0.314943 0.257621 0.264329 0.262781 0.257695 0.236865 0.238536 0.237130 0.00000 -2.13837604e+00 7.29385405e-02 9.95274871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4352 0.1854 2.5297 5.9980 -169.3063 -154.6674 -164.1924 0.0236 1.6824 4.9391 -6.5843 8.0546 -1.4704 0.0236 1.6824 4.9391 -250.1480 17.7200 -77.7189 -70.3588 -135.2047 29.2427 -47.9542 10.4029 -20.0949 11.1156 -23059.5873 -1820.6005 -1353.8260 352.1174 -85.6090 552.8254 -13.3839 -181.7326 -43.2332 -3847.9599 -4003.6818 -521.2735 -192.9085 -39.0593 185.5797 0 -2455.7784361 5.234E-9 5.613E-6 -4.8952346,5.9884066,-1.093172,0.0175105,1.2508006,3.6720757 C01 [X(C16H13Cl3F2N2O2)] -2.138376 0.0729385 0.9952749 @ 0.000000830 0.000003008 0.000005172 0.000003722 0.000013011 0.000005753 -0.000001186 -0.000002806 0.000008996 0.000004373 0.000004489 -0.000014770 0.000001416 0.000000474 -0.000001537 0.000005194 -0.000004233 0.000003433 0.000001891 -0.000001858 -0.000009974 -0.000002215 -0.000015878 0.000008813 -0.000006756 -0.000000791 -0.000002017 0.000006985 0.000010710 0.000001008 -0.000001543 0.000000233 0.000002373 0.000003326 -0.000007617 -0.000000694 -0.000006150 0.000001189 -0.000000263 0.000001599 -0.000000128 0.000001690 -0.000006663 0.000001382 0.000005135 0.000000671 -0.000010558 -0.000006938 0.000002237 -0.000000359 0.000000312 -0.000003020 0.000013886 0.000011248 0.000000487 -0.000001556 0.000001736 0.000004607 -0.000000358 0.000000191 -0.000000347 0.000000807 0.000003024 -0.000001994 0.000001580 -0.000003714 -0.000001805 -0.000008949 -0.000029707 0.000002090 -0.000001583 -0.000001194 -0.000008671 -0.000003918 0.000017683 -0.000000763 0.000000390 0.000002470 -0.000000347 0.000001264 0.000002223 -0.000000626 -0.000001285 0.000002005 0.000000506 0.000002620 0.000000070 0.000000309 0.000000095 0.000000362 0.000000984 0.000005745 -0.000002835 -0.000000430 0.000001567 -0.000000489 0.000000255 -0.000000910 0.000001149 -0.000002236 0.000004193 -0.000001607 0.000000670 -0.000003525 -0.000000696 -0.000000032 0.000000112 -0.000001834 0.000000836 -0.000002310 -0.000002800 0.000001797 0.000001866 -0.000003778 396.5392063999998 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000175611 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H13Cl3F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.5392063999998 0 1 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5421.inp" -scrdir="/scratch/" chk=000175611-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175611 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 35 35 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000042 0.101279 0.027323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2445.9502142594 300 688 300 104 104 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 38 38 38 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 0 396.5392063999998 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.637328 0.000000 11.293328 3.044312 0.000000 13.511429 3.124021 4.085806 0.000000 13.294190 4.084012 3.114574 2.285118 0.000000 10.800759 2.769122 2.767373 2.811944 2.817026 0.000000 5.512015 7.208263 8.008312 8.951378 9.452543 6.648137 0.000000 3.350230 8.868364 8.972731 10.532022 10.603165 7.936898 2.335523 0.000000 5.223667 6.843810 6.726800 8.346219 8.279665 5.665405 2.367111 2.341180 0.000000 3.141460 9.855320 10.230221 11.633188 11.878334 9.147716 2.831438 1.472178 3.719965 0.000000 2.814439 10.223718 10.597550 12.318545 12.556394 9.843959 3.636158 2.505322 4.532616 1.526432 0.000000 6.605911 5.541339 5.466955 6.935301 6.896070 4.250267 2.990263 3.709535 1.417431 5.006843 5.770802 0.000000 9.363560 3.332559 3.291161 4.185619 4.166471 1.445167 5.305860 6.499357 4.223871 7.727913 8.428509 2.808000 0.000000 7.269600 5.452034 4.648193 6.538399 6.060058 3.730947 4.393027 4.738710 2.425271 6.143741 6.869144 1.423521 2.418811 0.000000 7.548802 4.661432 5.341386 6.150640 6.557351 3.751072 2.897242 4.430418 2.499379 5.486019 6.223514 1.422754 2.432140 2.458495 0.000000 1.844569 11.025326 11.083521 13.173869 13.212900 10.597030 4.813771 3.233360 5.185848 2.577655 1.413551 6.480906 9.169720 7.386344 7.141792 0.000000 4.119741 10.027550 10.733221 12.318386 12.758767 10.017407 3.804086 3.516528 5.188907 2.560569 1.418754 6.225458 8.662489 7.426934 6.397403 2.412364 0.000000 4.651444 7.535335 7.839789 9.196667 9.390631 6.664688 1.268353 1.393780 1.409506 2.487960 3.392479 2.538046 5.241279 3.776245 3.062003 4.305774 3.981413 0.000000 8.659543 4.474546 3.484142 5.245902 4.653796 2.448172 5.387908 6.067074 3.727087 7.429958 8.136571 2.460743 1.406779 1.406799 2.843871 8.703212 8.571472 4.988638 0.000000 8.894567 3.457418 4.358569 4.744342 5.276925 2.463683 4.252223 5.826646 3.769921 6.893999 7.598081 2.449823 1.406181 2.823043 1.409456 8.495930 7.695289 4.467895 2.459134 0.000000 2.791133 11.615406 11.675575 13.972330 14.010983 11.442557 5.862066 4.531512 6.276362 3.885648 2.482139 7.479602 10.046543 8.341479 8.085917 1.405772 2.828271 5.457221 9.604020 9.382655 0.000000 4.635423 10.653824 11.334401 13.154340 13.575023 10.897131 5.046890 4.734592 6.274286 3.866343 2.468291 7.252001 9.575686 8.374562 7.422465 2.791095 1.412680 5.195533 9.479981 8.649682 2.449368 0.000000 11.546505 1.911991 1.912201 2.433924 2.433064 1.372190 7.470725 8.811686 6.561348 9.991607 10.527791 5.165610 2.468241 4.636429 4.626028 11.234800 10.586859 7.533665 3.356792 3.331212 11.951463 11.331884 0.000000 4.111373 11.434226 11.793937 13.958595 14.181589 11.579961 5.952322 5.149078 6.754846 4.384212 2.857800 7.824310 10.231800 8.797041 8.206846 2.423037 2.447922 5.828851 9.965195 9.447984 1.414628 1.413392 11.993811 0.000000 13.034256 2.780640 2.782522 1.422409 1.423351 2.395938 8.872622 10.253680 7.986966 11.437422 12.030050 6.575774 3.784561 5.976146 6.002860 12.759536 12.084936 8.967409 4.616233 4.641709 13.495460 12.847119 1.549109 13.533613 0.000000 4.225879 9.578631 10.264667 11.310051 11.758064 8.973780 2.389390 2.077951 3.928947 1.101668 2.160858 5.037568 7.601376 6.311535 5.239774 3.460709 2.635624 2.546888 7.495123 6.615440 4.638107 4.043618 9.833117 4.861284 11.239383 0.000000 2.901943 10.799831 11.061976 12.423923 12.601423 9.908498 3.749494 2.099083 4.396832 1.104774 2.170779 5.735135 8.488882 6.777841 6.312205 2.830119 3.337207 3.299895 8.102531 7.715571 4.183164 4.541367 10.825586 4.878845 12.243541 1.792219 0.000000 2.813595 9.270384 9.040296 10.873448 10.732106 8.179567 3.253768 1.021828 2.528264 2.139775 2.928941 3.942623 6.740700 4.709329 4.920141 3.212737 4.128649 2.118958 6.101403 6.263157 4.500790 5.198443 9.053170 5.352159 10.492444 2.979114 2.419421 0.000000 4.801828 7.484993 6.972153 8.892773 8.579479 6.129596 3.246098 2.454911 1.022178 3.924780 4.695385 2.069503 4.716599 2.525291 3.376233 5.092234 5.557175 2.084954 3.929648 4.519220 6.190812 6.579866 7.020709 6.859062 8.425796 4.373119 4.433600 2.207167 0.000000 6.856931 6.398719 5.188725 7.407709 6.665199 4.609493 4.910213 4.725615 2.639593 6.188838 6.889989 2.189435 3.412594 1.097104 3.454410 7.218468 7.614624 4.047120 2.165099 3.920120 8.175011 8.528708 5.461305 8.786878 6.744588 6.531602 6.708870 4.460211 2.289056 0.000000 7.358812 5.179054 6.261565 6.800092 7.456810 4.640915 2.170564 4.147016 2.743483 4.960962 5.687169 2.175014 3.428696 3.443309 1.090905 6.755303 5.712095 2.762221 3.934679 2.181808 7.694327 6.778001 5.449075 7.697576 6.791400 4.539433 5.835664 4.832267 3.746193 4.351376 0.000000 4.978886 9.551252 10.533122 11.782158 12.396566 9.616353 3.311432 3.662569 5.121457 2.740934 2.165258 6.016101 8.307983 7.322669 5.962773 3.404510 1.095612 3.826134 8.379027 7.219088 3.923777 2.181707 10.203760 3.442858 11.660789 2.361951 3.599278 4.472197 5.667769 7.654961 5.144998 0.000000 9.301088 4.855633 3.180873 5.258890 4.195852 2.664253 6.429048 6.918637 4.607014 8.326357 9.015968 3.457295 2.173526 2.182893 3.936727 9.478428 9.512730 5.937425 1.093028 3.444490 10.353387 10.382564 3.403530 10.779939 4.450026 8.464592 8.947502 6.834778 4.628320 2.507336 5.027558 9.380531 0.000000 9.686520 3.056528 4.713088 4.335127 5.338372 2.687218 4.694305 6.545694 4.669512 7.470882 8.147343 3.444643 2.171748 3.916148 2.177142 9.143085 8.086473 5.155947 3.443856 1.093295 9.991579 9.016298 3.357507 9.927289 4.494527 7.055344 8.323968 7.089873 5.497537 5.013165 2.524007 7.490951 4.337840 0.000000 2.902526 12.345796 12.191836 14.702318 14.606370 12.119126 6.800694 5.278024 6.953833 4.753260 3.465097 8.168732 10.727110 8.903091 8.888095 2.175786 3.921820 6.271848 10.178216 10.165154 1.093665 3.447053 12.604627 2.189268 14.149352 5.598570 4.911906 5.064120 6.732600 8.622240 8.582555 5.017281 10.850343 10.831390 0.000000 5.730198 10.696725 11.608198 13.299099 13.860651 11.196052 5.527331 5.595749 6.958907 4.735940 3.455098 7.803146 9.938652 8.965145 7.799332 3.885894 2.176080 5.873029 9.975891 8.942100 3.441907 1.094823 11.547162 2.178886 13.037166 4.720411 5.459368 6.146781 7.367357 9.217984 7.085529 2.511629 10.905939 9.191960 4.355066 0.000000 4.964311 12.049654 12.399384 14.689036 14.905111 12.358446 6.949419 6.212569 7.718837 5.479235 3.952816 8.733258 11.043440 9.659681 9.093212 3.416295 3.443572 6.850298 10.786469 10.282296 2.173222 2.183993 12.684497 1.095027 14.222870 5.936022 5.952864 6.376062 7.807495 9.640579 8.598496 4.353111 11.573394 10.736312 2.516830 2.518644 0.000000 13.708392 2.924089 2.933149 2.065486 2.066064 3.353801 9.611567 11.015195 8.769311 12.176778 12.668392 7.375361 4.649460 6.782354 6.790208 13.365709 12.651373 9.730324 5.446969 5.448981 14.015228 13.322217 2.210141 13.990719 1.101893 11.989482 13.026123 11.253183 9.205593 7.524335 7.542050 12.241496 5.244399 5.246510 14.650567 13.455807 14.617069 0.000000 C16H13Cl3F2N2O2 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 0 396.5392063999998 AuxInfo=1/0/N:22,24,17,21,14,15,19,20,10,11,12,13,16,25,18,23,1,2,3,4,5,8,9,7,6/E:(5,6)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,24.1/rA:38ClClClFFOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s9;s6;s12;s12;s1s11;s11;s7s8s9;s13s14;s13s15;s16;s17;s2s3s6;s21s22;s4s5s23;s10;s10;s8;s9;s14;s15;s17;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193598 0.0495586 0.0484540 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= 17766 NPrTT= 88971 LenC2= 12587 LenP2D= 37866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.24D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 270 270 270 270 272 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2455.34925445138 -2454.00144371714 1.347810734234 -2455.13110152307 -1.129657805926 -2455.69246937039 -0.561367847315 -2455.71403808495 -0.021568714568 -2455.77495773958 -0.060919654625 -2455.77734495578 -0.002387216206 -2455.77819122031 -0.000846264525 -2455.77831925951 -0.000128039203 -2455.77833756409 -0.000018304577 -2455.77844735582 -0.000109791728 -2455.77845119653 -0.000003840707 -2455.77845001146 0.000001185063 -2455.77845227810 -0.000002266634 -2455.77845234253 -0.000000064434 -2455.77845234750 -0.000000004973 -2455.77845234773 -0.000000000231 -2455.77845234771 0.000000000020 -2455.77845234783 -0.000000000113 -2455.77845235 19 2.446848813626e+03 -1.068911896808e+04 3.340541487847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.50D+02 1.19D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.31D+02 2.52D+00. 114 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.43D-01 1.20D-01. 114 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.29D-03 3.80D-03. 105 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.00D-07 5.55D-05. 21 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.75D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 5.71D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.522 -0.757 220.623 10.141 -23.669 173.196 423.656 -11.565 463.728 35.546 -87.913 347.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4549.600S 2017-09-21T10:29:32.000+02:00 -100.72206 -100.71707 -100.71650 -24.29322 -24.29316 -18.84508 -18.74365 -14.05525 -14.03907 -10.09648 -10.09154 -10.04393 -9.98245 -9.98226 -9.97334 -9.95459 -9.94251 -9.93439 -9.93095 -9.92956 -9.92798 -9.92773 -9.92627 -9.92529 -9.91467 -9.20106 -9.19572 -9.19516 -7.02638 -7.02173 -7.02117 -7.01333 -7.01302 -7.00793 -7.00749 -7.00738 -7.00693 -1.15011 -1.09741 -1.03568 -0.97441 -0.88154 -0.85841 -0.82269 -0.81974 -0.78906 -0.77441 -0.75533 -0.72522 -0.71108 -0.69887 -0.68605 -0.68094 -0.64751 -0.61317 -0.59000 -0.57044 -0.56822 -0.54625 -0.54375 -0.52624 -0.51642 -0.50294 -0.49835 -0.49376 -0.47919 -0.47074 -0.44501 -0.44228 -0.43622 -0.43083 -0.41542 -0.41136 -0.41075 -0.39776 -0.39652 -0.39528 -0.38924 -0.37593 -0.37064 -0.35982 -0.35640 -0.35632 -0.35269 -0.34508 -0.34172 -0.33294 -0.33249 -0.32766 -0.32248 -0.30569 -0.30065 -0.29813 -0.29087 -0.28913 -0.28149 -0.28035 -0.26655 -0.24911 -0.24401 -0.23789 -0.23023 -0.22603 -0.20437 -0.09000 -0.06306 -0.06114 -0.05982 -0.05447 -0.05161 -0.03629 0.00269 0.01262 0.02192 0.05707 0.06001 0.06841 0.08256 0.08754 0.09257 0.09835 0.10135 0.10833 0.11407 0.11996 0.12595 0.13697 0.13952 0.14357 0.14759 0.15340 0.15873 0.16718 0.17220 0.17515 0.18852 0.19858 0.21223 0.22090 0.22749 0.23785 0.24793 0.25178 0.25905 0.26562 0.27267 0.27664 0.28286 0.28571 0.29435 0.30069 0.30495 0.30932 0.31139 0.31821 0.32230 0.32411 0.32524 0.32881 0.33539 0.33935 0.34766 0.34850 0.35216 0.36070 0.36561 0.37142 0.37550 0.38195 0.38252 0.38708 0.39272 0.39860 0.40416 0.41011 0.41758 0.42037 0.42491 0.43503 0.44978 0.45352 0.46259 0.46739 0.47712 0.48330 0.49922 0.50438 0.51485 0.52887 0.55599 0.56507 0.57165 0.58682 0.59142 0.59565 0.60179 0.60482 0.60871 0.62423 0.63053 0.63895 0.64413 0.65732 0.66854 0.67174 0.67949 0.69387 0.70638 0.72131 0.73682 0.75182 0.76155 0.76859 0.78025 0.78840 0.79470 0.80152 0.82041 0.82628 0.84467 0.86442 0.87506 0.88436 0.89488 0.90631 0.91096 0.91714 0.92732 0.93119 0.94701 0.96454 0.96694 0.98168 0.98921 0.99033 1.01581 1.02475 1.03750 1.04296 1.05984 1.07725 1.08581 1.08869 1.10833 1.11318 1.13714 1.14266 1.14905 1.15251 1.18481 1.19616 1.24087 1.26882 1.31578 1.36875 1.41275 1.42453 1.45508 1.51078 1.70708 1.73457 1.75295 2.02131 5.85962 5.87117 5.89304 5.89548 5.89873 5.90845 5.91374 5.91781 5.92808 8.59770 8.74625 8.82146 22.24678 22.28760 22.34236 22.38748 22.45097 22.50259 22.52321 22.54975 22.56112 22.59572 22.60948 22.63916 22.64858 22.69090 22.75725 22.75945 31.45845 31.50666 41.50632 41.54849 52.88804 52.98194 217.47135 217.62856 217.72660 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 Cl Cl Cl F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.083224 0.042386 0.039351 -0.165144 -0.167035 -0.162600 -0.299827 -0.396127 -0.491696 -0.565995 0.590959 0.500955 0.398214 -0.432188 -0.315587 -0.280764 -0.386527 0.303397 -0.332881 -0.345755 -0.227147 -0.227016 -0.375829 -0.222232 0.191796 0.262527 0.259148 0.299518 0.294391 0.225032 0.314980 0.257582 0.264349 0.262760 0.257692 0.236881 0.238531 0.237124 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 Cl Cl Cl F F O O N N C C C C C C C C C C C C C C C C -0.083224 0.042386 0.039351 -0.165144 -0.167035 -0.162600 -0.299827 -0.096610 -0.197305 -0.044320 0.590959 0.500955 0.398214 -0.207157 -0.000607 -0.280764 -0.128945 0.303397 -0.068532 -0.082995 0.030545 0.009865 -0.375829 0.016299 0.428920 0.00000 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