Gaussian 09 GINC-KIMIK2076 CBGUSER 000050948 EM64L-G09RevD.01 16-May-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 282.2077999999998 0 1 AuxInfo=1/0/N:15,20,11,9,8,17,18,10,16,12,14,13,19,7,6,3,4,5,2,1/E:(16,17)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s8;s9;s2;s1;s13;s11;s12s14;s12;s13s17;s5s6s14;s5;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3739.inp" -scrdir="/scratch/" chk=000050948.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 000050948 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 20 20 20 3 4 7 13 10 12 19 20 19 35 36 9 10 21 22 11 23 24 25 26 15 27 28 16 17 14 18 16 19 29 30 31 32 18 33 34 37 38 39 1.4548 1.4548 1.7077 1.7508 1.421 1.3708 1.3673 1.4317 1.2367 1.0273 1.0273 1.527 1.5221 1.0973 1.0971 1.5284 1.0969 1.0967 1.0962 1.098 1.5205 1.0963 1.0962 1.39 1.3899 1.3948 1.3949 1.3948 1.457 1.0947 1.0947 1.0944 1.0873 1.3949 1.0856 1.0864 1.0939 1.094 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 7 10 19 1 1 35 9 9 9 10 10 21 8 8 8 11 11 23 2 2 2 8 8 25 9 9 9 15 15 27 2 2 16 1 1 14 13 13 16 11 11 11 29 29 30 12 12 14 12 12 18 13 13 17 5 5 6 5 5 5 37 37 38 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 13 7 13 13 12 20 35 36 36 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 15 27 28 27 28 28 16 17 17 14 18 18 16 19 19 29 30 31 30 31 31 14 32 32 18 33 33 17 34 34 6 14 14 37 38 39 38 39 39 119.9839 108.9477 108.2066 108.8392 108.3375 100.8275 116.8232 116.7657 117.6672 117.6986 113.8894 111.6707 110.2272 110.2761 109.226 109.4196 105.8481 111.3332 109.5547 109.6449 109.4239 109.6683 107.1204 108.8618 109.1489 111.6494 110.0174 107.7306 109.4148 111.4934 109.8972 109.8418 109.0553 109.232 107.2187 119.6733 119.6208 120.7059 121.3735 118.6296 119.9969 120.0027 121.5609 118.4363 111.005 110.9937 110.2577 108.3142 108.0834 108.0809 119.6471 119.8719 120.4811 119.6426 122.6509 117.6797 120.0049 121.4289 118.5605 124.1815 111.477 124.3415 110.1773 110.1161 108.1406 110.7104 108.8331 108.8018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 7 7 12 12 12 10 10 20 20 19 19 19 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 2 2 17 17 2 2 16 16 1 1 18 18 1 1 14 14 13 13 19 19 13 13 16 16 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 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 14 14 14 14 17 17 17 17 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 12 12 19 19 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 35 36 35 36 35 36 14 18 14 18 14 18 8 25 26 16 17 6 14 37 38 39 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 18 33 18 33 16 19 16 19 17 34 17 34 12 32 12 32 5 6 5 6 13 34 13 34 137.5812 -4.7612 5.0937 -137.2487 -108.7161 108.9415 -155.6945 24.2647 -24.146 155.8132 90.0428 -89.998 -150.8318 89.0661 -32.0255 150.013 -30.0113 0.0101 -179.9429 60.9347 -61.4661 179.7708 -178.2807 -57.1099 60.1803 -56.6769 64.4939 -178.2159 59.8352 -178.994 -61.7038 179.3697 -61.067 58.1358 57.189 176.7523 -64.0449 -58.254 61.3094 -179.4879 178.6135 57.5705 -60.1583 57.3663 -63.6767 178.5945 -59.8612 179.0958 61.367 -60.3455 60.1765 179.9103 61.1874 -178.2906 -58.5568 178.0718 -61.4062 58.3276 179.9825 -0.0454 0.0071 179.9791 -179.9764 -1.9018 -0.0009 178.0737 179.9649 0.0147 0.0062 -179.944 -179.9598 0.9223 0.0 -179.118 -0.0097 -179.9816 179.942 -0.0299 -90.1035 89.9435 89.9456 -90.0074 -0.0027 179.1404 -178.172 0.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10569 LenP2D= 32696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00340 0.00390 0.00398 0.00438 0.00494 0.00593 0.01033 0.01448 0.01782 0.01912 0.02067 0.02155 0.02173 0.02192 0.02196 0.02211 0.02293 0.02399 0.03559 0.03572 0.03611 0.03687 0.04775 0.04857 0.04888 0.04922 0.05483 0.05560 0.05604 0.05695 0.06485 0.08236 0.08360 0.08432 0.10413 0.10513 0.10956 0.11280 0.11484 0.11984 0.12197 0.12246 0.12447 0.12871 0.13650 0.14553 0.15700 0.15908 0.15963 0.15999 0.16000 0.16017 0.16033 0.16106 0.16184 0.16392 0.19801 0.21845 0.21902 0.21931 0.22086 0.22581 0.22897 0.23590 0.24442 0.24899 0.25082 0.25224 0.25772 0.26567 0.28274 0.29017 0.29562 0.29791 0.30224 0.30975 0.33828 0.33956 0.34005 0.34015 0.34039 0.34071 0.34102 0.34127 0.34268 0.34280 0.34319 0.34355 0.34419 0.34626 0.35129 0.35214 0.35362 0.36888 0.38985 0.40023 0.41845 0.42544 0.42894 0.43437 0.45517 0.46549 0.46846 0.47238 0.50986 0.51370 0.54795 0.67230 0.85579 0.88792 RFO step: Lambda=-2.42705040D-07. 1 2 3 0.00138165 0.00000138 0.00000000 0.00000098 0.00000026 0.00000026 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 A65 A66 A67 A68 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 3.07528 3.08025 3.44391 3.58855 2.80143 2.62841 2.64306 2.81000 2.36113 1.95076 1.94994 2.92273 2.88871 2.09123 2.09127 2.92176 2.09777 2.09791 2.09703 2.09685 2.91695 2.09526 2.09528 2.67773 2.68189 2.67986 2.64792 2.66624 2.83117 2.09066 2.09070 2.08847 2.06663 2.66434 2.06506 2.06997 2.08071 2.08294 2.07876 2.06873 1.81729 1.86656 1.99284 1.93134 1.75692 2.06377 2.03469 1.89618 1.90757 2.02172 1.95239 1.91936 1.91983 1.90104 1.90214 1.86695 1.96514 1.91512 1.91617 1.90309 1.90381 1.85732 1.86940 1.90627 1.90509 1.94075 1.94022 1.90146 1.96814 1.90475 1.90523 1.91330 1.91337 1.85563 2.01162 2.17642 2.09513 2.16714 1.98362 2.12897 2.05712 2.19084 2.03494 1.93802 1.93846 1.94383 1.87918 1.88074 1.88087 2.11061 2.08635 2.08622 2.08361 2.11843 2.08107 2.09066 2.07565 2.11664 2.15674 1.95062 2.17505 1.91768 1.86656 1.85485 1.93733 1.93936 1.94473 3.08517 0.86407 0.80304 -1.41806 -1.26621 2.79588 -2.95446 0.09919 -0.67808 2.37557 1.43543 -1.79411 -3.12975 1.04982 -1.02744 3.11754 -0.01884 -0.26678 2.91526 0.45099 -1.65328 2.55073 3.13875 -1.02140 1.01405 -1.02961 1.09342 3.12887 1.02221 -3.13794 -1.10249 3.13281 -1.06884 1.05301 1.00742 3.08896 -1.07238 -1.02364 1.05789 -3.10344 3.13864 1.00792 -1.01339 1.00879 -1.12193 3.13994 -1.01284 3.13962 1.11831 -1.04202 1.04852 -3.13811 1.08388 -3.10876 -1.01221 3.11461 -1.07803 1.01851 3.13331 -0.01262 -0.01323 3.12403 3.12870 -0.00011 -0.00746 -3.13626 3.03194 -0.08293 -0.01466 -3.12953 -3.06136 0.05708 -0.00555 3.11289 0.02389 -3.11337 3.14116 0.00390 -0.60397 2.57858 2.56405 -0.53659 0.01665 -3.10124 -3.13746 0.02784 0.00004 0.00002 -0.00023 -0.00002 -0.00005 0.00002 0.00006 -0.00005 -0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00006 0.00003 0.00007 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 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 0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00051 0.00059 0.00061 0.00048 0.00056 0.00058 0.00045 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00017 -0.00017 -0.00017 -0.00018 -0.00015 -0.00003 0.00010 0.00022 0.00026 0.00003 -0.00002 -0.00024 0.00019 -0.00024 0.00008 -0.00035 -0.00010 -0.00002 -0.00001 0.00007 -0.00013 -0.00025 0.00026 0.00014 0.00042 0.00074 0.00000 0.00031 -0.00003 -0.00011 0.00020 0.00011 0.00014 -0.00010 -0.00147 0.00062 -0.00013 0.00010 0.00012 -0.00008 0.00002 -0.00012 -0.00008 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00006 0.00002 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00007 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00006 -0.00002 0.00003 -0.00002 -0.00019 -0.00011 0.00004 0.00028 0.00012 0.00019 0.00090 0.00062 0.00019 -0.00010 0.00000 0.00002 0.00014 -0.00008 0.00002 0.00006 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00010 0.00009 0.00006 -0.00018 0.00005 -0.00011 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00009 0.00007 0.00002 -0.00004 -0.00005 0.00007 -0.00001 -0.00010 0.00012 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00012 -0.00020 0.00006 0.00005 -0.00013 -0.00006 -0.00001 0.00017 -0.00004 0.00120 -0.00010 0.00125 -0.00005 0.00109 -0.00021 0.00058 0.00034 0.00051 0.00026 0.00055 0.00030 0.00138 0.00149 0.00153 -0.00104 -0.00140 -0.00074 -0.00030 -0.00047 -0.00041 -0.00027 0.00120 0.00123 0.00120 0.00131 0.00134 0.00131 0.00135 0.00138 0.00135 0.00134 0.00142 0.00118 0.00131 0.00138 0.00115 0.00125 0.00132 0.00109 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00030 -0.00010 0.00005 0.00024 0.00026 0.00015 -0.00013 -0.00023 -0.00029 -0.00067 -0.00002 -0.00040 0.00019 0.00025 -0.00006 0.00001 0.00002 -0.00017 0.00037 0.00017 0.00035 0.00079 -0.00002 0.00041 0.00013 0.00006 0.00023 0.00017 3.07542 3.08014 3.44244 3.58916 2.80130 2.62851 2.64318 2.80992 2.36115 1.95064 1.94986 2.92273 2.88873 2.09123 2.09128 2.92175 2.09780 2.09792 2.09709 2.09687 2.91696 2.09527 2.09529 2.67775 2.68193 2.67985 2.64785 2.66623 2.83113 2.09067 2.09070 2.08847 2.06663 2.66438 2.06505 2.06999 2.08073 2.08300 2.07874 2.06876 1.81727 1.86637 1.99272 1.93138 1.75720 2.06389 2.03488 1.89708 1.90819 2.02191 1.95229 1.91937 1.91985 1.90118 1.90206 1.86697 1.96521 1.91513 1.91611 1.90307 1.90381 1.85732 1.86950 1.90636 1.90514 1.94057 1.94026 1.90135 1.96812 1.90476 1.90526 1.91331 1.91335 1.85562 2.01154 2.17649 2.09515 2.16710 1.98357 2.12904 2.05711 2.19074 2.03506 1.93802 1.93846 1.94382 1.87919 1.88075 1.88087 2.11058 2.08639 2.08621 2.08360 2.11846 2.08105 2.09061 2.07567 2.11667 2.15686 1.95042 2.17512 1.91773 1.86644 1.85479 1.93732 1.93953 1.94469 3.08637 0.86398 0.80429 -1.41811 -1.26512 2.79567 -2.95388 0.09952 -0.67757 2.37583 1.43598 -1.79381 -3.12837 1.05131 -1.02591 3.11651 -0.02025 -0.26752 2.91496 0.45052 -1.65369 2.55046 3.13995 -1.02017 1.01524 -1.02830 1.09476 3.13018 1.02357 -3.13655 -1.10114 3.13415 -1.06742 1.05419 1.00873 3.09034 -1.07123 -1.02239 1.05922 -3.10235 3.13864 1.00792 -1.01341 1.00875 -1.12197 3.13989 -1.01287 3.13959 1.11827 -1.04207 1.04848 -3.13816 1.08383 -3.10880 -1.01226 3.11455 -1.07809 1.01845 3.13301 -0.01272 -0.01318 3.12428 3.12895 0.00005 -0.00758 -3.13649 3.03165 -0.08360 -0.01468 -3.12993 -3.06118 0.05733 -0.00561 3.11290 0.02391 -3.11354 3.14153 0.00407 -0.60361 2.57937 2.56402 -0.53618 0.01678 -3.10118 -3.13723 0.02800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000024 0.005638 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.999515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 20 20 20 3 4 7 13 10 12 19 20 19 35 36 9 10 21 22 11 23 24 25 26 15 27 28 16 17 14 18 16 19 29 30 31 32 18 33 34 37 38 39 1.6274 1.63 1.8224 1.899 1.4825 1.3909 1.3986 1.487 1.2495 1.0323 1.0319 1.5466 1.5286 1.1066 1.1067 1.5461 1.1101 1.1102 1.1097 1.1096 1.5436 1.1088 1.1088 1.417 1.4192 1.4181 1.4012 1.4109 1.4982 1.1063 1.1063 1.1052 1.0936 1.4099 1.0928 1.0954 1.1011 1.1022 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 4 4 7 10 19 1 1 35 9 9 9 10 10 21 8 8 8 11 11 23 2 2 2 8 8 25 9 9 9 15 15 27 2 2 16 1 1 14 13 13 16 11 11 11 29 29 30 12 12 14 12 12 18 13 13 17 5 5 6 5 5 5 37 37 38 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 13 7 13 13 12 20 35 36 36 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 15 27 28 27 28 28 16 17 17 14 18 18 16 19 19 29 30 31 30 31 31 14 32 32 18 33 33 17 34 34 6 14 14 37 38 39 38 39 39 118.5296 104.1229 106.946 114.1811 110.6578 100.6643 118.2454 116.5793 108.6428 109.2957 115.8363 111.8637 109.9713 109.9982 108.9216 108.9847 106.9682 112.5944 109.7285 109.7884 109.0388 109.0803 106.4164 107.1088 109.2211 109.1534 111.1967 111.1663 108.9458 112.7659 109.1343 109.1615 109.624 109.6281 106.3196 115.2574 124.6998 120.0422 124.168 113.6532 121.9807 117.8642 125.526 116.5934 111.0406 111.0654 111.373 107.6693 107.7583 107.7657 120.929 119.5389 119.5317 119.3819 121.3774 119.2367 119.7858 118.9261 121.2745 123.572 111.7625 124.6214 109.8751 106.9463 106.2751 111.0007 111.1171 111.4246 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 13 13 3 3 4 4 7 7 12 12 12 10 10 20 20 19 19 19 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 2 2 17 17 2 2 16 16 1 1 18 18 1 1 14 14 13 13 19 19 13 13 16 16 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 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 14 14 14 14 17 17 17 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 12 12 19 19 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 35 36 35 36 35 36 14 18 14 18 14 18 8 25 26 16 17 6 14 37 38 39 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 18 33 18 33 16 19 16 19 17 34 17 34 12 32 12 32 5 6 5 6 13 34 13 176.7673 49.5078 46.0108 -81.2487 -72.5485 160.192 -169.278 5.6829 -38.851 136.11 82.2441 -102.795 -179.3214 60.1504 -58.8677 178.622 -1.0796 -15.2853 167.0321 25.8398 -94.726 146.1463 179.8373 -58.5217 58.1007 -58.9924 62.6486 179.271 58.5686 -179.7905 -63.1681 179.4968 -61.2399 60.3331 57.7211 176.9844 -61.4426 -58.6505 60.6128 -177.8142 179.8311 57.7498 -58.063 57.7993 -64.282 179.9052 -58.0315 179.8872 64.0744 -59.7034 60.076 -179.8007 62.1016 -178.1189 -57.9956 178.4538 -61.7668 58.3565 179.5254 -0.7228 -0.758 178.9938 179.2611 -0.0061 -0.4272 -179.6944 173.7173 -4.7516 -0.84 -179.3088 -175.4033 3.2704 -0.3183 178.3554 1.3688 -178.383 179.9753 0.2234 -34.6047 147.7417 146.9091 -30.7445 0.9537 -177.6881 -179.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2077999999998 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5.497207 4.799464 4.312272 5.428968 3.731754 4.999156 2.466553 6.291318 0.000000 1.898976 4.189919 2.838295 2.906367 2.936231 3.686451 2.865005 6.505552 7.662266 5.123130 9.036452 2.802423 0.000000 2.939735 3.684521 4.175732 3.407564 2.398873 2.435728 3.635135 6.105855 7.444169 4.924864 8.678677 2.460420 1.418120 0.000000 12.015265 6.346951 12.086758 12.909234 12.277500 11.303704 12.690296 3.952782 2.572975 5.120470 1.543582 7.567292 10.230969 10.003260 0.000000 4.219673 2.371571 5.233043 4.741060 3.610939 2.912535 4.886394 4.781881 6.186533 3.737407 7.347440 1.416991 2.423228 1.410912 8.717717 0.000000 4.118941 2.489205 4.335555 5.197106 5.081958 5.125566 4.936755 4.403077 5.365420 2.903807 6.818062 1.419194 2.431880 2.852771 7.906951 2.456730 0.000000 2.775719 3.748649 2.951490 4.001697 4.305437 4.864945 3.701905 5.803994 6.766759 4.312575 8.226983 2.442414 1.401219 2.465633 9.296438 2.820350 1.409909 0.000000 3.375536 4.840943 4.903929 3.260476 1.398647 1.249455 3.818575 7.233441 8.659465 6.206281 9.784430 3.797953 2.593210 1.498188 11.180253 2.475431 4.348582 3.870834 0.000000 4.026269 7.255948 5.623129 3.394685 1.486987 2.787628 3.839773 9.644268 11.070714 8.606456 12.188844 6.176063 4.333235 3.764612 13.590986 4.897980 6.527036 5.726484 2.455295 0.000000 8.564176 2.630268 9.009243 9.181947 8.415348 7.158067 9.378795 1.106630 2.187668 2.158351 2.816609 3.953460 6.709464 6.176100 4.253479 4.819645 4.789518 6.140502 7.187440 9.618357 0.000000 8.619683 2.639008 9.107165 9.440750 8.293746 7.325294 9.100713 1.106655 2.188031 2.159186 2.813700 3.967184 6.731192 6.200088 4.253481 4.846151 4.795486 6.155679 7.219210 9.552636 1.778798 0.000000 9.420137 4.132724 9.435953 10.278023 9.965149 9.096726 10.271448 2.187127 1.110090 2.785609 2.177745 5.171572 7.697449 7.602249 2.795181 6.419664 5.360317 6.717007 8.872580 11.305983 2.542031 3.104165 0.000000 9.466562 4.137073 9.524260 10.506455 9.860924 9.228521 10.014376 2.187956 1.110165 2.783248 2.178341 5.179572 7.712832 7.619596 2.797698 6.438156 5.361163 6.726229 8.897028 11.248807 3.104488 2.546831 1.778019 0.000000 6.903297 2.124214 7.068833 7.987964 7.345605 6.974028 7.421137 2.189720 2.825063 1.109703 4.260183 2.757061 5.144304 5.126447 5.288845 4.080722 2.849542 4.202744 6.472438 8.771439 3.093176 2.519235 3.166147 2.603506 0.000000 6.840140 2.123276 6.944910 7.684203 7.495524 6.807787 7.772060 2.189262 2.817285 1.109605 4.256471 2.746955 5.123692 5.107571 5.280474 4.060143 2.844957 4.185804 6.447965 8.855386 2.523198 3.093664 2.597339 3.149981 1.806163 0.000000 11.032843 5.099816 11.334133 11.716384 10.966112 9.692771 11.809235 2.794437 2.178003 4.215805 1.108765 6.428760 9.190565 8.732730 2.182106 7.375034 7.079477 8.474575 9.754282 12.172556 2.582308 3.129869 2.530808 3.091954 4.788954 4.441119 0.000000 11.074752 5.105999 11.409516 11.919428 10.874644 9.819566 11.589144 2.797346 2.178363 4.216198 1.108773 6.437705 9.205841 8.750597 2.182165 7.393993 7.082108 8.483893 9.779529 12.122683 3.139086 2.582243 3.091763 2.530462 4.439358 4.786206 1.774720 0.000000 12.019467 6.573600 11.987012 12.882449 12.493420 11.518997 12.822769 4.276759 2.839086 5.279401 2.198373 7.717406 10.293607 10.155622 1.106328 8.917816 7.941047 9.297888 11.378567 13.815588 4.474504 4.817262 2.607362 3.160136 5.515807 5.204631 2.549206 3.108672 0.000000 12.061976 6.581063 12.063042 13.072041 12.415457 11.628646 12.622761 4.280868 2.842390 5.282977 2.198702 7.728002 10.310881 10.174032 1.106349 8.936247 7.947260 9.310404 11.402903 13.773921 4.820898 4.480053 3.161583 2.613716 5.216978 5.507571 3.108803 2.547469 1.786332 0.000000 12.993570 7.190799 13.122187 13.844317 13.113035 12.031428 13.654969 4.768861 3.535738 6.059320 2.201693 8.467403 11.182049 10.872031 1.105171 9.547768 8.901042 10.300976 11.985752 14.389043 4.939776 4.939723 3.810267 3.813985 6.274441 6.267146 2.527266 2.529608 1.786395 1.786495 0.000000 5.103325 2.568021 6.239134 5.411287 3.908817 2.626675 5.676542 4.781782 6.286986 4.048028 7.267815 2.175280 3.418860 2.169737 8.722193 1.093613 3.444288 3.913802 2.649225 4.996584 4.666656 4.704469 6.620124 6.646734 4.528617 4.500947 7.193691 7.221319 8.995772 9.020070 9.458841 0.000000 4.935284 2.787941 4.845967 6.092140 6.147267 6.197709 5.730002 4.122423 4.801891 2.603507 6.321938 2.196197 3.416952 3.945443 7.257574 3.455539 1.092784 2.164962 5.441344 7.599989 4.647204 4.643075 4.696319 4.686448 2.355792 2.364616 6.682143 6.676743 7.226928 7.226189 8.299047 4.358290 0.000000 2.804761 4.666519 2.359423 4.175942 4.975701 5.798862 3.730513 6.519538 7.309153 4.994054 8.820031 3.445909 2.155934 3.444617 9.765334 3.914925 2.188883 1.095382 4.746647 6.339332 6.918798 6.939419 7.162294 7.176648 4.761349 4.734010 9.127045 9.140001 9.694228 9.710852 10.810028 5.008219 2.512499 0.000000 2.364254 6.784649 3.609687 3.016712 2.150532 4.422235 1.032298 9.118390 10.328647 7.824885 11.644260 5.499880 3.100605 3.459509 12.874883 4.728480 5.269880 4.171953 3.283699 2.966837 9.401642 9.084465 10.526300 10.240955 7.647866 8.036219 11.873057 11.623924 13.069377 12.845383 13.795227 5.356992 6.167166 4.430540 0.000000 2.372516 7.731801 2.828284 3.276277 3.746696 5.929080 1.031865 9.971506 11.026112 8.557777 12.440661 6.382601 3.765014 4.629371 13.548801 5.894863 5.774398 4.474650 4.755600 4.428036 10.330170 10.054821 11.108304 10.848550 8.273844 8.618020 12.737138 12.513958 13.652577 13.447131 14.533957 6.699115 6.485107 4.293447 1.748945 0.000000 4.871766 7.241678 6.489721 4.152192 2.129956 2.357055 4.838849 9.564279 11.045120 8.662977 12.061906 6.309596 4.879294 4.026862 13.512704 4.936119 6.875516 6.255478 2.547773 1.101063 9.439988 9.429913 11.316380 11.307388 8.932286 8.955117 11.966824 11.961600 13.765965 13.763561 14.250931 4.797456 7.966964 6.987476 3.964206 5.493354 0.000000 3.809945 7.760123 5.316170 2.804572 2.093212 3.308245 3.892863 10.169464 11.560939 9.063032 12.729157 6.605767 4.491501 4.150388 14.101978 5.391852 6.813887 5.877781 2.969565 1.102243 10.106157 10.182809 11.699371 11.763877 9.260637 9.185950 12.683887 12.746319 14.248654 14.307350 14.929397 5.595931 7.864898 6.368864 3.200674 4.319608 1.815809 0.000000 4.501520 7.892266 6.032736 4.083094 2.082794 3.696373 3.853913 10.259286 11.671393 9.217998 12.790202 6.815222 4.931724 4.467023 14.183222 5.585340 7.114245 6.279460 3.276432 1.100033 10.316059 10.087421 11.967512 11.769671 9.277252 9.540153 12.839735 12.658993 14.460233 14.301505 14.981842 5.695585 8.161408 6.829139 2.874156 4.317081 1.815253 1.819563 0.000000 0.6724961 0.1032222 0.0925485 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= 231 231 231 231 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10326 LenP2D= 31845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.47991777395 -1333.28235994715 0.197557826804 -1333.84700451821 -0.564644571060 -1333.83291582675 0.014088691456 -1334.09735668897 -0.264440862212 -1334.19092701677 -0.093570327808 -1334.19993482590 -0.009007809125 -1334.20206229327 -0.002127467374 -1334.20215657493 -0.000094281662 -1334.20216767309 -0.000011098157 -1334.20217011029 -0.000002437203 -1334.20218938524 -0.000019274943 -1334.20219131479 -0.000001929555 -1334.20219031857 0.000000996219 -1334.20219170471 -0.000001386137 -1334.20219175813 -0.000000053422 -1334.20219176057 -0.000000002441 -1334.20219176068 -0.000000000110 -1334.20219176072 -0.000000000040 -1334.20219176070 0.000000000020 -1334.20219176 20 1.331114375878e+03 -6.610586747022e+03 2.206758545403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. -1.24848253e+00 -2.04767384e-01 -1.95743630e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039440862 -0.032368728 -0.098112888 0.011083816 -0.032831433 -0.000014039 -0.017688710 0.165900987 0.042891526 0.088812551 -0.108210267 0.095123524 -0.007396974 0.009872932 -0.024673092 -0.000301271 -0.016353124 0.016154207 0.031568671 0.005012224 -0.042010288 0.003310742 -0.002436310 -0.004104521 0.002432109 -0.006657895 -0.000720886 -0.027085489 0.008162134 0.002717713 -0.000463677 0.004126099 0.000003731 -0.009263038 0.003237604 -0.003352883 -0.040732676 -0.006603537 -0.006499090 -0.010224821 0.003862915 -0.009381101 -0.005770238 -0.001432699 0.001444127 0.002932147 -0.012161188 -0.000226076 0.009493404 0.021940117 -0.000478497 -0.002350230 0.006833843 -0.002331408 0.009736709 -0.007347147 0.016586912 0.017291180 -0.014401090 0.001777098 0.002242323 -0.002611737 0.005697024 -0.001796510 -0.003234581 -0.005735630 0.000897209 0.005591996 0.006062407 -0.002686041 0.005435530 -0.005571280 -0.002964705 0.007586688 -0.005397194 0.004806395 0.005736559 0.003949378 0.003241503 -0.005422323 0.004675833 -0.000229282 -0.005517487 -0.005600955 0.000619018 0.004825555 0.005443472 -0.002601471 0.004920897 -0.004821449 -0.007313808 -0.002023395 0.002217690 -0.001692940 -0.003833268 0.000082059 -0.005361284 0.000703572 -0.001054150 0.004333178 0.005134168 0.002254622 -0.005339788 -0.001438678 0.003009897 -0.004128569 -0.000877538 0.003575360 0.000125916 -0.004910898 0.005945246 0.003465888 0.000171651 0.007186019 -0.001560377 0.001617853 -0.006712421 0.165900987 0.026406362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1334.29175793194 -1334.29184818502 -0.000090253076 -1334.29184303759 0.000005147430 -1334.29184939800 -0.000006360412 -1334.29194811670 -0.000098718697 -1334.29194889247 -0.000000775772 -1334.29194703649 0.000001855982 -1334.29194967458 -0.000002638096 -1334.29194975796 -0.000000083376 -1334.29194975845 -0.000000000488 -1334.29194975872 -0.000000000270 -1334.29194975876 -0.000000000040 -1334.29194975875 0.000000000005 -1334.29194976 13 1.328833615862e+03 -6.496417056555e+03 2.151309103333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.308785 -18.827028 -18.814109 -18.778387 -18.762393 -18.761426 -14.026625 -10.051544 -9.996190 -9.971192 -9.967619 -9.963680 -9.958718 -9.942223 -9.939356 -9.936913 -9.909834 -9.906830 -9.901286 -9.889140 -7.898875 -5.918273 -5.917576 -5.916205 -1.025461 -0.992216 -0.977476 -0.949686 -0.876531 -0.821221 -0.816258 -0.748441 -0.731515 -0.721385 -0.691432 -0.675219 -0.643563 -0.618945 -0.600294 -0.566873 -0.557999 -0.533783 -0.525359 -0.509550 -0.484014 -0.475708 -0.468823 -0.455889 -0.451798 -0.444972 -0.434277 -0.418446 -0.417279 -0.413660 -0.396655 -0.394739 -0.387897 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105.841016 495.402932 1.328833615862D+03 PT8764.300S 2017-05-16T09:48:17.000+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 39 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.109429 -0.238889 -0.554668 -0.541604 -0.224540 -0.188088 -0.814406 -0.406094 -0.345280 -0.331611 -0.363297 0.408569 -0.336743 0.511805 -0.698220 -0.527331 -0.366542 -0.218818 0.081543 -0.520195 0.215195 0.218825 0.190325 0.193263 0.210872 0.213937 0.204679 0.203453 0.212636 0.211727 0.221694 0.281121 0.270159 0.279655 0.355312 0.350755 0.243198 0.254766 0.233408 0.00000 -18.76143 -14.02663 -10.05154 -9.99619 -9.97119 -9.96762 -9.96368 -9.95872 -9.94222 -9.93936 -9.93691 -9.90983 -9.90683 -9.90129 -9.88914 -7.89888 -5.91827 -5.91758 -5.91620 -1.02546 -0.99222 -0.97748 -0.94969 -0.87653 -0.82122 -0.81626 -0.74844 -0.73151 -0.72138 -0.69143 -0.67522 -0.64356 -0.61895 -0.60029 -0.56687 -0.55800 -0.53378 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22737 0.97791 1.00495 1.14382 0.59214 1.79782 1.79735 1.79511 0.20937 0.20806 0.20973 0.70616 0.71365 0.67270 0.50051 0.31731 0.43669 1.13234 0.85933 0.94607 0.90814 0.96411 1.16719 1.29709 0.15835 0.36326 0.45706 1.13286 0.85889 0.97921 1.01587 1.22352 0.80239 1.24014 0.50168 0.28217 0.50549 1.13286 0.85892 0.97799 1.01731 1.10532 1.13481 1.02025 0.44007 0.45301 0.38623 1.13237 0.85936 0.94448 0.90053 1.00359 1.21778 1.20161 0.19386 0.43528 0.42923 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0.90509 0.97130 0.73887 -0.08213 0.17189 0.21009 1.17460 0.81380 0.80194 0.25436 0.81916 0.87180 0.75789 0.08191 0.11545 0.12404 1.17436 0.81429 0.74975 0.69344 0.75462 0.89869 0.97714 0.09765 0.16308 0.19192 0.51108 0.27163 0.51128 0.27316 0.51294 0.29859 0.51298 0.29959 0.51419 0.27330 0.51399 0.27142 0.51375 0.28691 0.51380 0.28756 0.51066 0.27866 0.51069 0.27910 0.51099 0.26823 0.50553 0.19796 0.51426 0.21852 0.50296 0.19679 0.48073 0.16827 0.48647 0.17814 0.50579 0.22739 0.50690 0.22001 0.51303 0.26226 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 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.948296 -0.252928 -0.542215 -0.526788 -0.318081 -0.228454 -0.720525 -0.397569 -0.340586 -0.313128 -0.351600 0.390586 -0.220021 0.385108 -0.691593 -0.509670 -0.345586 -0.225808 0.185042 -0.514956 0.217291 0.215561 0.188473 0.187430 0.212507 0.214591 0.199332 0.198637 0.210678 0.210208 0.220782 0.296507 0.267223 0.300244 0.351006 0.335386 0.266819 0.273093 0.224708 0.00000 -1.58122343e+00 -4.30982188e-01 -1.33128661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0191 -1.0954 -3.3838 5.3668 -103.6112 -137.7599 -130.9262 -17.5511 -18.0451 1.5885 20.4879 -13.6608 -6.8271 -17.5511 -18.0451 1.5885 -12.1400 -39.6496 11.2089 -37.2625 -74.9530 -86.5232 -16.2503 -7.5350 -14.6271 -3.1649 -11858.9275 -1893.0793 -403.3203 -285.1405 -233.0244 -179.7599 57.6180 234.1038 45.9146 -2431.4553 -2153.1379 -360.6646 -37.0470 19.9914 -14.6134 0 -1334.2919498 3.994E-9 4.103E-5 15.2322313,-10.1564465,-5.0757847,-13.0487852,-13.4160801,1.1809842 C01 [X(C13H19N1O5S1)] -1.5812234 -0.4309822 -1.3312866 @ 0.000037387 -0.000069224 -0.000243631 -0.000049903 0.000031962 -0.000034457 -0.000004530 0.000040179 0.000011696 0.000002016 -0.000036862 0.000021486 0.000077987 -0.000019007 -0.000038813 -0.000029884 0.000020611 -0.000043061 0.000034198 -0.000002527 0.000275468 0.000000218 -0.000002407 0.000000973 -0.000002141 -0.000001131 -0.000002531 0.000042516 -0.000056904 0.000023315 -0.000000779 0.000007148 -0.000000579 0.000018660 -0.000004430 0.000033709 0.000019996 0.000009146 0.000003039 -0.000026098 0.000015709 0.000014001 0.000002067 0.000000702 -0.000001107 0.000001010 -0.000007356 0.000003168 0.000014726 0.000028069 -0.000001900 -0.000017044 -0.000018662 0.000010896 -0.000009329 -0.000057469 0.000066751 -0.000039612 -0.000016520 -0.000064129 -0.000011388 -0.000005673 -0.000011518 0.000007495 0.000009597 -0.000009631 0.000002926 0.000003646 0.000002575 0.000000891 -0.000001159 -0.000000680 -0.000012359 0.000014492 -0.000003204 -0.000000468 0.000003147 0.000001070 -0.000000913 -0.000003637 -0.000009387 -0.000003638 0.000002695 -0.000009108 0.000000228 -0.000004070 0.000001271 0.000002101 0.000006687 0.000000982 0.000002949 0.000001729 -0.000008077 0.000001593 -0.000001690 -0.000012102 0.000003701 -0.000006524 0.000005963 0.000006803 0.000002874 0.000012393 -0.000034161 0.000057558 -0.000024307 -0.000039763 0.000002275 0.000004809 -0.000003037 0.000004939 0.000006725 0.000016197 0.000017816 0.000011450 -0.000010620 0.000034267 0.000006481 282.2077999999998 AuxInfo=1/0/N:15,20,11,9,8,17,18,10,16,12,14,13,19,7,6,3,4,5,2,1/E:(16,17)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s8;s9;s2;s1;s13;s11;s12s14;s12;s13s17;s5s6s14;s5;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000050948 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:15,20,11,9,8,17,18,10,16,12,14,13,19,7,6,3,4,5,2,1/E:(16,17)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s8;s9;s2;s1;s13;s11;s12s14;s12;s13s17;s5s6s14;s5;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28322.inp" -scrdir="/scratch/" chk=000050948-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 000050948 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000053 0.046729 0.017356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.919055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.9824809931 246 568 246 80 80 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 39 39 39 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 0 282.2077999999998 AuxInfo=1/0/N:15,20,11,9,8,17,18,10,16,12,14,13,19,7,6,3,4,5,2,1/E:(16,17)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s8;s9;s2;s1;s13;s11;s12s14;s12;s13s17;s5s6s14;s5;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.081238 0.000000 1.627368 6.658413 0.000000 1.629996 6.824667 2.799829 0.000000 3.000417 5.947525 4.615522 2.885283 0.000000 4.503201 5.101574 6.013446 4.090605 2.334541 0.000000 1.822438 6.767839 2.723402 2.900307 2.911024 5.026381 0.000000 8.367690 2.422344 8.725895 9.167025 8.353856 7.371685 9.042644 0.000000 9.461482 3.819745 9.609559 10.355809 9.735829 8.861849 10.151623 1.546640 0.000000 6.946780 1.482455 7.222783 7.840198 7.241365 6.544361 7.660555 1.528640 2.547496 0.000000 10.873404 4.994943 11.101227 11.697175 10.914586 9.848895 11.537346 2.572956 1.546126 3.929921 0.000000 4.692214 1.390894 5.306644 5.497207 4.799464 4.312272 5.428967 3.731754 4.999156 2.466552 6.291318 0.000000 1.898977 4.189918 2.838295 2.906367 2.936231 3.686450 2.865005 6.505552 7.662265 5.123129 9.036451 2.802422 0.000000 2.939735 3.684520 4.175731 3.407564 2.398872 2.435727 3.635135 6.105855 7.444169 4.924864 8.678676 2.460420 1.418120 0.000000 12.015264 6.346951 12.086757 12.909233 12.277499 11.303703 12.690296 3.952782 2.572974 5.120470 1.543582 7.567292 10.230968 10.003260 0.000000 4.219673 2.371571 5.233042 4.741059 3.610938 2.912534 4.886394 4.781881 6.186533 3.737407 7.347440 1.416992 2.423227 1.410912 8.717717 0.000000 4.118941 2.489205 4.335555 5.197106 5.081958 5.125565 4.936755 4.403077 5.365421 2.903807 6.818062 1.419194 2.431880 2.852772 7.906950 2.456731 0.000000 2.775719 3.748649 2.951489 4.001696 4.305436 4.864944 3.701905 5.803994 6.766759 4.312575 8.226983 2.442414 1.401219 2.465633 9.296438 2.820350 1.409909 0.000000 3.375535 4.840942 4.903928 3.260476 1.398647 1.249455 3.818575 7.233441 8.659465 6.206280 9.784429 3.797952 2.593209 1.498188 11.180253 2.475431 4.348582 3.870833 0.000000 4.026269 7.255947 5.623129 3.394685 1.486988 2.787628 3.839774 9.644268 11.070714 8.606455 12.188843 6.176063 4.333235 3.764612 13.590986 4.897979 6.527036 5.726483 2.455295 0.000000 8.564176 2.630268 9.009243 9.181946 8.415348 7.158067 9.378795 1.106630 2.187667 2.158352 2.816608 3.953460 6.709464 6.176100 4.253479 4.819645 4.789519 6.140503 7.187440 9.618356 0.000000 8.619682 2.639008 9.107165 9.440750 8.293746 7.325293 9.100713 1.106655 2.188031 2.159186 2.813699 3.967184 6.731191 6.200088 4.253481 4.846151 4.795486 6.155679 7.219210 9.552635 1.778798 0.000000 9.420137 4.132724 9.435953 10.278023 9.965149 9.096726 10.271449 2.187127 1.110089 2.785610 2.177745 5.171572 7.697449 7.602249 2.795181 6.419665 5.360317 6.717007 8.872580 11.305983 2.542032 3.104165 0.000000 9.466561 4.137072 9.524259 10.506454 9.860923 9.228520 10.014375 2.187956 1.110166 2.783247 2.178341 5.179571 7.712831 7.619595 2.797698 6.438156 5.361163 6.726229 8.897027 11.248806 3.104487 2.546831 1.778018 0.000000 6.903298 2.124214 7.068833 7.987964 7.345605 6.974028 7.421137 2.189719 2.825062 1.109702 4.260182 2.757061 5.144304 5.126448 5.288844 4.080722 2.849542 4.202745 6.472438 8.771439 3.093176 2.519234 3.166147 2.603505 0.000000 6.840140 2.123276 6.944910 7.684203 7.495524 6.807787 7.772060 2.189262 2.817285 1.109606 4.256470 2.746956 5.123692 5.107572 5.280473 4.060144 2.844957 4.185804 6.447965 8.855386 2.523199 3.093664 2.597340 3.149980 1.806163 0.000000 11.032842 5.099816 11.334132 11.716384 10.966111 9.692770 11.809234 2.794437 2.178003 4.215805 1.108765 6.428760 9.190564 8.732729 2.182107 7.375034 7.079477 8.474575 9.754281 12.172555 2.582308 3.129869 2.530808 3.091954 4.788953 4.441119 0.000000 11.074751 5.106000 11.409515 11.919428 10.874644 9.819565 11.589143 2.797346 2.178363 4.216198 1.108773 6.437705 9.205840 8.750597 2.182165 7.393993 7.082108 8.483893 9.779529 12.122682 3.139086 2.582243 3.091763 2.530462 4.439357 4.786206 1.774720 0.000000 12.019467 6.573600 11.987012 12.882448 12.493419 11.518997 12.822768 4.276759 2.839086 5.279401 2.198373 7.717406 10.293606 10.155621 1.106329 8.917816 7.941047 9.297888 11.378566 13.815587 4.474504 4.817262 2.607361 3.160136 5.515807 5.204630 2.549207 3.108672 0.000000 12.061975 6.581063 12.063041 13.072040 12.415456 11.628645 12.622760 4.280867 2.842390 5.282976 2.198702 7.728001 10.310880 10.174031 1.106348 8.936247 7.947259 9.310404 11.402902 13.773920 4.820897 4.480053 3.161582 2.613716 5.216977 5.507570 3.108803 2.547469 1.786332 0.000000 12.993570 7.190799 13.122186 13.844317 13.113035 12.031427 13.654969 4.768861 3.535738 6.059320 2.201693 8.467403 11.182048 10.872030 1.105171 9.547768 8.901042 10.300976 11.985751 14.389043 4.939775 4.939722 3.810267 3.813985 6.274440 6.267146 2.527266 2.529608 1.786395 1.786495 0.000000 5.103324 2.568021 6.239134 5.411287 3.908816 2.626675 5.676542 4.781782 6.286986 4.048028 7.267815 2.175280 3.418859 2.169736 8.722193 1.093613 3.444288 3.913802 2.649225 4.996583 4.666656 4.704469 6.620124 6.646733 4.528617 4.500947 7.193690 7.221319 8.995772 9.020070 9.458841 0.000000 4.935284 2.787940 4.845967 6.092140 6.147267 6.197709 5.730002 4.122422 4.801891 2.603506 6.321937 2.196197 3.416952 3.945443 7.257573 3.455540 1.092784 2.164963 5.441344 7.599989 4.647204 4.643074 4.696319 4.686447 2.355792 2.364615 6.682142 6.676742 7.226927 7.226187 8.299047 4.358290 0.000000 2.804761 4.666519 2.359422 4.175941 4.975701 5.798862 3.730513 6.519538 7.309153 4.994054 8.820031 3.445909 2.155935 3.444618 9.765335 3.914926 2.188883 1.095382 4.746646 6.339332 6.918799 6.939420 7.162295 7.176648 4.761350 4.734011 9.127045 9.140001 9.694229 9.710852 10.810028 5.008219 2.512500 0.000000 2.364254 6.784649 3.609686 3.016712 2.150532 4.422235 1.032297 9.118390 10.328647 7.824885 11.644260 5.499880 3.100606 3.459510 12.874883 4.728480 5.269881 4.171952 3.283700 2.966838 9.401642 9.084465 10.526300 10.240955 7.647866 8.036220 11.873057 11.623924 13.069377 12.845383 13.795227 5.356992 6.167166 4.430540 0.000000 2.372516 7.731800 2.828284 3.276277 3.746696 5.929080 1.031865 9.971506 11.026112 8.557776 12.440661 6.382601 3.765014 4.629371 13.548801 5.894863 5.774398 4.474650 4.755599 4.428037 10.330170 10.054821 11.108304 10.848549 8.273844 8.618020 12.737138 12.513957 13.652576 13.447130 14.533956 6.699115 6.485107 4.293446 1.748945 0.000000 4.871766 7.241677 6.489721 4.152191 2.129957 2.357056 4.838849 9.564279 11.045119 8.662976 12.061905 6.309596 4.879294 4.026861 13.512704 4.936118 6.875516 6.255478 2.547773 1.101062 9.439988 9.429913 11.316380 11.307387 8.932286 8.955117 11.966823 11.961599 13.765965 13.763560 14.250930 4.797456 7.966964 6.987476 3.964206 5.493353 0.000000 3.809945 7.760123 5.316169 2.804572 2.093213 3.308245 3.892863 10.169463 11.560938 9.063032 12.729157 6.605767 4.491501 4.150388 14.101977 5.391851 6.813887 5.877781 2.969565 1.102242 10.106157 10.182809 11.699371 11.763876 9.260637 9.185950 12.683887 12.746319 14.248653 14.307349 14.929396 5.595930 7.864898 6.368864 3.200674 4.319607 1.815809 0.000000 4.501520 7.892266 6.032736 4.083094 2.082795 3.696374 3.853913 10.259286 11.671393 9.217998 12.790202 6.815222 4.931724 4.467023 14.183222 5.585340 7.114246 6.279460 3.276432 1.100033 10.316059 10.087421 11.967513 11.769671 9.277252 9.540154 12.839734 12.658993 14.460232 14.301505 14.981842 5.695585 8.161408 6.829139 2.874156 4.317080 1.815254 1.819562 0.000000 C13H19NO5S 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 0 282.2077999999998 AuxInfo=1/0/N:15,20,11,9,8,17,18,10,16,12,14,13,19,7,6,3,4,5,2,1/E:(16,17)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s8;s9;s2;s1;s13;s11;s12s14;s12;s13s17;s5s6s14;s5;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6724962 0.1032222 0.0925485 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= 13203 NPrTT= 66179 LenC2= 10326 LenP2D= 31845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.54311132856 -1332.89716148086 0.645949847701 -1333.61038012234 -0.713218641488 -1334.07608074364 -0.465700621297 -1334.26803005507 -0.191949311424 -1334.28007551701 -0.012045461948 -1334.28790259518 -0.007827078170 -1334.29154855984 -0.003645964656 -1334.29181761100 -0.000269051159 -1334.29186486464 -0.000047253637 -1334.29187163114 -0.000006766509 -1334.29200010920 -0.000128478051 -1334.29199949970 0.000000609493 -1334.29200064777 -0.000001148066 -1334.29200165378 -0.000001006011 -1334.29200212892 -0.000000475139 -1334.29200215099 -0.000000022071 -1334.29200215297 -0.000000001983 -1334.29200215318 -0.000000000203 -1334.29200215318 -0.000000000003 -1334.29200215 20 1.328833324533e+03 -6.496416702489e+03 2.151308894810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.49D+02 9.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.48D+02 2.26D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.03D+00 1.13D-01. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.14D-04 1.41D-03. 81 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 8.79D-08 2.53D-05. 10 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 7.77D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.92D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.710 1.835 189.164 4.469 -5.379 125.633 431.036 2.248 417.633 -5.171 -32.009 256.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3404.300S 2017-05-16T10:02:45.000+02:00 -88.30879 -18.82703 -18.81411 -18.77838 -18.76241 -18.76143 -14.02662 -10.05154 -9.99620 -9.97119 -9.96763 -9.96369 -9.95872 -9.94223 -9.93937 -9.93692 -9.90984 -9.90683 -9.90129 -9.88914 -7.89888 -5.91828 -5.91758 -5.91621 -1.02546 -0.99222 -0.97748 -0.94968 -0.87654 -0.82122 -0.81626 -0.74844 -0.73152 -0.72139 -0.69143 -0.67522 -0.64356 -0.61895 -0.60030 -0.56688 -0.55800 -0.53378 -0.52536 -0.50955 -0.48401 -0.47571 -0.46882 -0.45589 -0.45180 -0.44497 -0.43428 -0.41845 -0.41728 -0.41366 -0.39666 -0.39474 -0.38790 -0.38397 -0.38226 -0.37641 -0.36761 -0.35683 -0.35195 -0.33782 -0.32379 -0.31728 -0.30513 -0.30272 -0.30179 -0.29296 -0.28992 -0.27741 -0.26677 -0.26375 -0.25107 -0.24712 -0.24439 -0.23758 -0.22639 -0.22141 -0.10401 -0.08347 -0.07143 -0.02985 -0.01619 -0.00723 0.02025 0.02571 0.03580 0.06672 0.07209 0.07419 0.08237 0.08587 0.09402 0.10329 0.11905 0.12694 0.13035 0.13173 0.13771 0.14001 0.14923 0.15110 0.16155 0.16496 0.16658 0.17156 0.17475 0.17977 0.18037 0.18572 0.19899 0.20933 0.21538 0.22240 0.22526 0.22811 0.23728 0.24394 0.25271 0.26104 0.26268 0.26623 0.27315 0.27901 0.28619 0.28986 0.29298 0.29933 0.30558 0.31945 0.32882 0.33126 0.33711 0.34058 0.35516 0.35926 0.36411 0.37570 0.38124 0.39028 0.39643 0.40776 0.41178 0.41446 0.43033 0.43540 0.44026 0.44606 0.45238 0.45572 0.47518 0.48179 0.49116 0.49409 0.50473 0.51703 0.52068 0.53833 0.57453 0.58555 0.59073 0.61325 0.61782 0.64240 0.64785 0.65787 0.69165 0.70406 0.71063 0.73936 0.74772 0.77776 0.79490 0.80908 0.81225 0.81730 0.82092 0.83789 0.84512 0.85909 0.88017 0.89078 0.90133 0.91205 0.92620 0.93493 0.95599 0.97325 0.97479 0.98089 0.99293 0.99458 1.01657 1.02842 1.03893 1.06318 1.07269 1.08465 1.09374 1.10232 1.10847 1.12219 1.12590 1.13384 1.14588 1.14768 1.16106 1.18184 1.19557 1.21804 1.24253 1.30594 1.32158 1.39847 1.42838 1.47242 1.55637 1.61144 1.71180 1.79278 5.05857 5.06955 5.12372 7.38415 22.24287 22.47107 22.48004 22.50473 22.53721 22.54758 22.56905 22.60597 22.64931 22.65410 22.66185 22.69247 22.76359 31.39217 41.41859 41.45693 41.47308 41.53594 41.54817 191.62451 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 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.948342 -0.252926 -0.542205 -0.526777 -0.318104 -0.228501 -0.720497 -0.397599 -0.340636 -0.313153 -0.351648 0.390574 -0.220104 0.385068 -0.691551 -0.509681 -0.345615 -0.225840 0.185181 -0.514995 0.217304 0.215574 0.188494 0.187454 0.212518 0.214607 0.199350 0.198651 0.210670 0.210202 0.220771 0.296533 0.267241 0.300280 0.351002 0.335379 0.266819 0.273103 0.224716 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 S O O O O O N C C C C C C C C C C C C C 0.948342 -0.252926 -0.542205 -0.526777 -0.318104 -0.228501 -0.034116 0.035280 0.035312 0.113972 0.046353 0.390574 -0.220104 0.385068 -0.049908 -0.213148 -0.078373 0.074439 0.185181 0.249643 0.00000 -1.52674220e+00 3.50374076e-01 1.41565124e+00 2.86709773e+02 1.83460509e+00 1.89164457e+02 4.46917328e+00 -5.37875886e+00 1.25632829e+02 -0.0005 0.0010 0.0015 4.0010 7.2576 12.6626 26.0432 39.2864 45.1417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9369 39.2597 45.0994 61.4915 67.4627 76.6542 82.9185 97.5438 111.5757 124.6988 135.2331 139.5222 158.3732 163.3634 188.2835 196.0654 221.5504 225.3903 234.3600 246.7423 268.0830 299.9261 301.7488 348.2170 352.8464 373.8662 383.1445 411.8808 430.3716 450.1377 472.8157 483.4780 533.1551 590.7719 619.6794 662.9616 697.2700 733.7558 743.8085 757.3279 776.2801 781.9095 814.6998 832.0877 837.3191 862.7374 890.0514 918.6614 920.6139 931.2907 972.2001 978.7291 982.9177 994.0387 1019.8585 1066.8369 1070.7906 1076.7251 1091.2367 1121.2041 1127.1056 1146.6354 1148.9036 1159.9012 1194.7824 1203.9597 1239.4167 1255.2455 1265.5082 1270.6587 1288.9153 1297.6919 1321.3885 1356.9705 1374.5963 1392.0684 1394.9453 1408.2925 1417.0661 1455.8761 1456.4402 1469.1012 1469.5135 1476.6627 1477.7180 1478.8590 1484.4988 1492.0653 1505.9871 1569.9009 1608.5112 1640.7314 2954.1838 2959.1495 2973.8466 2975.3188 2998.4079 2999.6889 3009.8043 3014.8832 3029.1121 3065.8123 3072.8936 3075.9350 3127.1314 3141.6664 3147.6974 3173.9200 3178.6992 3373.7398 3550.9527 4.9514 4.7517 5.2990 2.0166 1.9743 1.5789 2.5670 4.1964 4.2404 4.5259 3.5103 2.1148 3.6332 3.6652 4.5850 4.4001 4.7231 1.1336 6.3615 3.4545 3.1306 4.4780 6.0853 4.3833 4.4219 5.4642 2.7089 5.4966 4.1295 3.6609 5.3171 3.8118 4.2500 4.7944 6.7710 7.1374 4.6378 1.0715 5.4379 4.7563 1.1143 2.1513 4.5560 5.3765 1.4230 1.1897 2.1644 2.1397 4.9630 3.6216 1.1734 1.5202 3.2606 7.1147 3.6626 1.6907 2.3821 2.5488 1.7980 1.3153 2.5631 1.4408 1.5538 1.4769 2.5304 1.4480 2.0333 1.2857 1.2366 2.0989 1.0554 1.1185 1.3594 1.5670 1.9032 1.3146 2.3362 1.6924 2.3708 2.1918 1.1664 1.0676 1.0864 1.0766 1.0423 1.0539 1.0864 1.0984 1.0956 6.5885 6.9680 10.4636 1.0556 1.0582 1.0584 1.0375 1.0597 1.0986 1.0278 1.1060 1.1038 1.1046 1.1016 1.0992 1.1058 1.1059 1.0901 1.0922 1.0939 1.0404 1.1016 0.0020 0.0043 0.0064 0.0045 0.0053 0.0055 0.0104 0.0235 0.0311 0.0415 0.0378 0.0243 0.0537 0.0576 0.0958 0.0997 0.1366 0.0339 0.2059 0.1239 0.1326 0.2373 0.3265 0.3132 0.3244 0.4500 0.2343 0.5494 0.4506 0.4370 0.7003 0.5250 0.7118 0.9859 1.5319 1.8483 1.3285 0.3399 1.7726 1.6073 0.3956 0.7749 1.7817 2.1932 0.5878 0.5217 1.0102 1.0639 2.4783 1.8507 0.6535 0.8580 1.8560 4.1421 2.2445 1.1337 1.6092 1.7410 1.2615 0.9742 1.9184 1.1161 1.2084 1.1707 2.1282 1.2366 1.8403 1.1935 1.1668 1.9966 1.0330 1.1098 1.3985 1.7001 2.1188 1.5010 2.6783 1.9777 2.8050 2.7372 1.4578 1.3576 1.3822 1.3831 1.3410 1.3580 1.4106 1.4408 1.4640 9.5671 10.6220 16.5961 5.4279 5.4596 5.5147 5.4112 5.6134 5.8245 5.4859 5.9233 5.9670 6.1172 6.1288 6.1274 6.3711 6.4308 6.3634 6.4825 6.5122 6.9770 8.1837 0.4836 0.9730 3.2302 0.2478 0.9755 0.9516 3.7032 2.2463 1.5135 0.4643 2.2256 0.3813 1.4479 0.2046 5.6245 4.6645 6.3786 0.0096 4.2187 13.9438 11.8859 9.2473 4.8353 21.8206 1.8524 9.0548 26.9837 66.5045 4.9455 20.1621 25.2065 113.7369 43.0721 21.7404 1.6262 6.7924 4.5891 11.4393 8.7031 2.2629 0.4981 116.1957 39.7738 41.1568 37.8283 0.8071 19.2079 49.4470 62.3694 10.5941 1.7968 31.3984 148.8423 100.1533 10.8571 71.4969 32.2788 7.4969 52.6405 0.4166 5.4779 0.3596 5.8013 14.2908 33.3974 0.5742 264.0601 0.9326 2.2895 370.3235 0.0055 0.9462 2.2094 2.7101 32.4893 9.3085 11.4251 16.7496 119.5026 40.6782 10.3966 0.5348 0.1461 6.1615 13.2392 13.7553 0.6886 24.0643 27.5424 138.1912 38.5503 179.6433 11.0299 23.5205 56.3771 32.6457 35.1732 3.1688 33.5969 19.9804 13.1465 14.9678 128.6615 50.3483 9.8969 8.1311 5.7672 1.5892 13.3398 22.7482 52.0370 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.05 0.00 0.00 0.20 -0.03 0.00 -0.03 -0.08 -0.01 -0.10 0.04 0.00 -0.07 -0.04 0.01 0.03 0.09 0.01 -0.08 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 0.06 0.00 -0.01 -0.28 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 0.01 0.03 -0.01 -0.14 0.07 0.00 0.07 -0.06 0.00 0.07 0.08 -0.02 -0.02 -0.08 0.01 -0.02 -0.05 0.01 0.16 0.05 -0.01 0.16 0.08 -0.02 -0.18 -0.08 0.01 -0.18 0.09 -0.03 -0.26 -0.09 0.01 -0.26 0.00 -0.01 -0.38 0.00 0.00 0.13 0.00 0.00 0.21 0.00 0.00 0.10 0.10 0.01 -0.10 0.10 0.01 -0.13 0.01 -0.01 -0.14 -0.01 -0.02 -0.17 0.08 0.01 -0.17 0.04 0.02 -0.02 0.00 -0.13 0.02 0.12 0.02 -0.05 -0.01 0.10 0.00 -0.07 0.06 0.07 -0.04 -0.08 -0.13 0.05 0.03 -0.02 0.02 -0.06 0.02 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