Gaussian 09 GINC-KIMIK2099 CBGUSER 000156901 EM64L-G09RevD.01 31-Aug-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 240.19759999999985 0 1 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6994.inp" -scrdir="/scratch/" chk=000156901.chk nprocshared=8 mem=21GB #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 000156901 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 16 17 17 17 15 16 13 14 9 13 14 7 13 15 14 15 29 30 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 17 31 32 33 34 35 1.7545 1.8015 1.2333 1.2326 1.4388 1.422 1.4218 1.3954 1.4008 1.3854 1.3786 1.2926 1.0194 1.0194 1.5448 1.538 1.5381 1.54 1.0977 1.0975 1.0957 1.0955 1.0957 1.0969 1.0949 1.0944 1.0942 1.0952 1.0973 1.5169 1.0949 1.0948 1.0953 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 13 7 7 13 14 5 5 29 9 9 9 10 10 11 4 4 4 8 8 18 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 2 2 4 3 3 4 1 1 5 1 1 1 17 17 31 16 16 16 33 33 34 1 4 4 4 5 5 5 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 13 14 14 13 15 15 15 29 30 30 10 11 12 11 12 12 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 5 5 4 6 6 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 98.9819 118.8694 118.877 122.2536 118.8392 118.8452 122.3157 120.0557 107.1995 107.2066 106.4196 110.7479 111.0312 108.2994 109.4048 108.724 108.5701 114.2644 108.8787 108.9716 109.4411 109.1253 105.819 111.4032 110.9133 111.0886 107.7702 107.7719 107.7294 110.4416 111.277 112.5544 106.9095 106.4053 108.9837 112.689 111.6451 110.2086 109.325 106.019 106.6291 123.0433 123.4444 113.5124 120.8195 120.4688 118.7117 118.8089 118.0402 123.1509 110.566 109.3629 109.8493 109.7468 109.2099 108.0643 111.5824 111.5648 109.891 108.5667 107.5418 107.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 13 13 13 14 14 14 9 9 14 14 9 9 13 13 13 13 15 15 7 7 15 15 7 7 13 13 15 15 14 14 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 1 1 1 31 31 31 32 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 15 15 16 16 16 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 7 7 7 13 13 13 13 15 15 15 15 14 14 15 15 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 5 6 17 31 32 8 18 19 8 18 19 2 5 2 5 3 6 3 6 29 30 29 30 2 4 2 4 1 6 1 6 3 4 1 5 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 35 119.9175 -60.0106 179.9981 -59.0477 59.3963 -90.0061 32.677 147.6508 89.998 -147.3189 -32.3452 0.0262 179.9961 -179.978 -0.0081 0.0424 179.971 -179.9534 -0.0248 123.143 -122.9267 -56.8472 57.083 0.05 -179.9197 -179.9601 0.0701 -0.0408 179.8834 179.9693 -0.1065 179.9243 -0.0046 179.9935 0.0687 -179.2281 58.3951 -56.9689 -57.473 -179.8497 64.7862 61.6391 -60.7376 -176.1017 -178.7603 61.1931 -58.593 58.5344 -61.5122 178.7017 -59.8839 -179.9306 60.2833 -177.0513 -58.4795 64.1866 -54.515 64.0568 -173.2771 63.9991 -177.429 -54.763 -67.1768 56.3141 174.6187 172.4208 -64.0882 54.2164 53.4774 176.9684 -64.727 -60.8826 60.7537 179.9203 178.3916 -59.9721 59.1945 60.0998 -178.2639 -59.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9089 LenP2D= 29115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.99D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00240 0.00260 0.00267 0.00292 0.00449 0.00701 0.01328 0.01370 0.01417 0.01516 0.01613 0.01838 0.02472 0.02836 0.03261 0.04339 0.04670 0.04734 0.05043 0.05254 0.05299 0.05364 0.05383 0.05393 0.05498 0.05531 0.05539 0.05542 0.05590 0.05850 0.06226 0.06923 0.10018 0.11103 0.13173 0.13609 0.14815 0.15553 0.15826 0.15947 0.15986 0.15998 0.16000 0.16001 0.16005 0.16015 0.16052 0.16060 0.16108 0.16322 0.16373 0.16732 0.21765 0.22382 0.23239 0.23937 0.24767 0.24921 0.24996 0.25073 0.25392 0.25576 0.27901 0.28161 0.28712 0.28948 0.29054 0.29450 0.30805 0.31425 0.33969 0.34003 0.34041 0.34061 0.34166 0.34175 0.34189 0.34217 0.34222 0.34241 0.34265 0.34291 0.34319 0.34451 0.34665 0.35111 0.38661 0.39363 0.41130 0.41932 0.43630 0.44452 0.46584 0.48545 0.50664 0.67097 0.89322 0.90419 RFO step: Lambda=-1.48905293D-07. 1 2 3 0.00164670 0.00000180 0.00000000 0.00000130 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 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 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 3.41774 3.61052 2.37809 2.36958 2.81785 2.64778 2.74897 2.67646 2.71760 2.64416 2.65795 2.49037 1.94431 1.94463 2.95362 2.93602 2.92965 2.93006 2.08645 2.08535 2.08891 2.09064 2.09113 2.09052 2.08595 2.08890 2.08971 2.08675 2.09024 2.89816 2.07967 2.07923 2.08715 2.08731 2.08878 1.71256 2.05774 2.06602 2.15169 2.08508 2.08214 2.11572 2.11052 1.93127 1.93345 1.94692 1.84598 1.94254 1.94197 1.91072 1.90929 1.91205 2.01466 1.86422 1.85053 1.90881 1.90922 1.91401 1.92288 1.94334 1.94405 1.88110 1.88110 1.88906 1.91654 1.94696 1.94639 1.89771 1.87815 1.87594 1.94418 1.94791 1.91620 1.88048 1.87633 1.89659 2.19017 2.09719 1.99582 2.09731 2.15187 2.03399 2.01331 2.12610 2.14370 1.88846 1.86813 1.86606 1.97114 1.97419 1.89009 1.95111 1.95266 1.90450 1.89139 1.88113 1.88040 3.14058 -0.01443 3.11643 -1.03755 0.98478 -1.64215 0.48402 2.52445 1.62830 -2.52871 -0.48828 -0.00455 3.13944 3.00138 -0.13782 0.05187 -3.08251 -2.95345 0.19536 1.00863 -1.16003 -2.10992 2.00460 0.02654 -3.11731 -3.13855 0.00079 0.04296 -3.08507 -3.07518 0.07998 3.03908 -0.10998 3.13593 -0.02009 -3.13973 1.04140 -1.05515 -1.06608 3.11505 1.01850 1.07183 -1.03023 -3.12678 3.13864 1.05250 -1.05795 1.04401 -1.04213 3.13060 -1.05135 -3.13749 1.03524 -3.06027 -0.95515 1.14266 -1.02581 1.07931 -3.10606 1.06786 -3.11021 -1.01239 -1.15340 0.94934 3.05342 3.09654 -1.08391 1.02018 1.00200 3.10473 -1.07437 -1.06235 1.06264 -3.14141 -3.12700 -1.00201 1.07712 1.00157 3.12656 -1.07750 0.00000 -0.00004 -0.00008 0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00007 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00007 0.00002 0.00003 0.00000 -0.00004 0.00000 0.00003 0.00014 0.00011 0.00001 -0.00002 0.00006 0.00006 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 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-0.00008 -0.00011 -0.00012 -0.00011 -0.00006 -0.00006 -0.00005 0.00017 0.00021 0.00016 0.00012 0.00016 0.00012 0.00008 0.00012 0.00007 -0.00016 -0.00017 -0.00016 -0.00011 -0.00012 -0.00011 -0.00006 -0.00007 -0.00006 -0.00031 -0.00034 -0.00035 -0.00024 -0.00027 -0.00028 -0.00028 -0.00031 -0.00032 0.00004 -0.00010 -0.00010 0.00005 -0.00007 0.00002 -0.00005 -0.00025 0.00020 0.00011 -0.00002 -0.00009 -0.00018 -0.00018 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00008 -0.00012 0.00007 0.00001 0.00002 -0.00005 -0.00009 0.00002 -0.00007 0.00009 -0.00004 0.00013 -0.00006 0.00018 0.00043 0.00026 0.00010 0.00003 -0.00012 0.00002 0.00007 0.00001 -0.00002 -0.00007 0.00006 0.00004 0.00009 -0.00009 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00001 0.00003 0.00001 0.00002 0.00028 -0.00028 -0.00004 0.00029 -0.00010 -0.00008 -0.00004 -0.00013 0.00005 -0.00053 0.00050 0.00116 0.00151 0.00147 0.00042 0.00053 0.00055 0.00007 0.00019 0.00021 -0.00003 -0.00007 0.00032 0.00028 -0.00090 -0.00131 -0.00126 -0.00166 0.00370 0.00308 0.00209 0.00147 -0.00012 -0.00009 0.00153 0.00156 0.00057 -0.00047 -0.00107 -0.00211 0.00079 0.00121 -0.00051 0.00060 -0.00033 -0.00043 -0.00039 -0.00029 -0.00038 -0.00035 -0.00038 -0.00047 -0.00044 0.00008 0.00007 0.00007 0.00016 0.00015 0.00015 0.00013 0.00012 0.00012 -0.00048 -0.00046 -0.00046 -0.00047 -0.00044 -0.00045 -0.00042 -0.00039 -0.00040 0.00019 0.00015 0.00016 0.00014 0.00009 0.00010 0.00005 0.00001 0.00002 -0.00035 -0.00027 -0.00032 -0.00054 -0.00046 -0.00051 -0.00048 -0.00039 -0.00045 0.00012 -0.00003 -0.00007 0.00008 -0.00007 -0.00002 -0.00005 -0.00022 0.00034 0.00022 -0.00002 -0.00011 -0.00012 -0.00012 -0.00003 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 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0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00007 0.00006 0.00007 -0.00031 -0.00025 -0.00030 -0.00035 -0.00028 -0.00034 -0.00034 -0.00028 -0.00033 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00007 -0.00004 -0.00066 -0.00061 -0.00067 -0.00078 -0.00073 -0.00079 -0.00076 -0.00070 -0.00077 3.41787 3.61049 2.37802 2.36965 2.81778 2.64777 2.74892 2.67624 2.71794 2.64437 2.65794 2.49026 1.94419 1.94452 2.95359 2.93605 2.92965 2.93009 2.08647 2.08535 2.08891 2.09066 2.09115 2.09051 2.08596 2.08893 2.08971 2.08674 2.09025 2.89824 2.07960 2.07928 2.08717 2.08733 2.08875 1.71245 2.05775 2.06593 2.15183 2.08509 2.08229 2.11561 2.11069 1.93149 1.93352 1.94688 1.84595 1.94249 1.94205 1.91077 1.90929 1.91200 2.01472 1.86427 1.85055 1.90882 1.90911 1.91399 1.92289 1.94337 1.94406 1.88109 1.88108 1.88903 1.91654 1.94698 1.94629 1.89775 1.87819 1.87594 1.94415 1.94790 1.91615 1.88045 1.87639 1.89663 2.19027 2.09705 1.99587 2.09728 2.15182 2.03406 2.01317 2.12619 2.14375 1.88849 1.86810 1.86609 1.97137 1.97393 1.89009 1.95136 1.95254 1.90444 1.89136 1.88104 1.88045 3.14010 -0.01387 3.11860 -1.03511 0.98722 -1.64158 0.48469 2.52512 1.62841 -2.52851 -0.48808 -0.00464 3.13936 3.00176 -0.13743 0.05065 -3.08413 -2.95515 0.19325 1.01273 -1.15608 -2.10787 2.00649 0.02629 -3.11757 -3.13670 0.00263 0.04368 -3.08541 -3.07655 0.07755 3.04028 -0.10835 3.13535 -0.01955 -3.13990 1.04111 -1.05535 -1.06623 3.11478 1.01833 1.07163 -1.03055 -3.12700 3.13864 1.05248 -1.05796 1.04406 -1.04210 3.13064 -1.05128 -3.13743 1.03531 -3.06058 -0.95540 1.14236 -1.02616 1.07902 -3.10640 1.06752 -3.11048 -1.01272 -1.15336 0.94931 3.05343 3.09657 -1.08394 1.02017 1.00199 3.10466 -1.07441 -1.06301 1.06204 3.14110 -3.12779 -1.00274 1.07633 1.00081 3.12586 -1.07826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.007522 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.945824e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 16 17 17 17 15 16 13 14 9 13 14 7 13 15 14 15 29 30 9 10 11 12 18 19 20 21 22 23 24 25 26 27 28 17 31 32 33 34 35 1.8086 1.9106 1.2584 1.2539 1.4911 1.4011 1.4547 1.4163 1.4381 1.3992 1.4065 1.3178 1.0289 1.0291 1.563 1.5537 1.5503 1.5505 1.1041 1.1035 1.1054 1.1063 1.1066 1.1063 1.1038 1.1054 1.1058 1.1043 1.1061 1.5336 1.1005 1.1003 1.1045 1.1046 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 15 9 9 13 7 7 13 14 5 5 29 9 9 9 10 10 11 4 4 4 8 8 18 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 2 2 4 3 3 4 1 1 5 1 1 1 17 17 31 16 16 16 33 33 34 1 4 4 4 5 5 5 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 13 14 14 13 15 15 15 29 30 30 10 11 12 11 12 12 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 5 5 4 6 6 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 98.1227 117.8998 118.3745 123.2827 119.4665 119.2979 121.2221 120.9239 110.6534 110.7783 111.5503 105.7671 111.2995 111.2666 109.476 109.3943 109.5523 115.4317 106.8121 106.0274 109.3665 109.3905 109.6649 110.1729 111.345 111.3857 107.7792 107.7789 108.2351 109.8098 111.5525 111.5197 108.731 107.6103 107.4835 111.3932 111.607 109.7899 107.7433 107.5058 108.6665 125.4878 120.1599 114.3522 120.1668 123.2929 116.539 115.3543 121.8163 122.8247 108.2007 107.0359 106.9172 112.9379 113.1126 108.2943 111.7902 111.8791 109.12 108.3688 107.7806 107.7392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 13 13 13 14 14 14 9 9 14 14 9 9 13 13 13 13 15 15 7 7 15 15 7 7 13 13 15 15 14 14 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 1 1 1 31 31 31 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 15 15 16 16 16 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 7 7 7 13 13 13 13 15 15 15 15 14 14 15 15 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 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 5 6 17 31 32 8 18 19 8 18 19 2 5 2 5 3 6 3 6 29 30 29 30 2 4 2 4 1 6 1 6 3 4 1 5 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 33 34 35 33 34 35 33 34 179.9421 -0.8268 178.5583 -59.4474 56.4239 -94.0884 27.7322 144.6401 93.2949 -144.8846 -27.9767 -0.2605 179.8769 171.9663 -7.8963 2.9721 -176.6147 -169.22 11.1932 57.79 -66.4649 -120.8898 114.8553 1.5208 -178.6086 -179.8256 0.0451 2.4612 -176.7613 -176.1947 4.5828 174.1262 -6.3012 179.6756 -1.1512 -179.8931 59.6681 -60.4556 -61.0817 178.4795 58.3558 61.4112 -59.0277 -179.1514 179.8309 60.3038 -60.6162 59.8173 -59.7098 179.3702 -60.2379 -179.7649 59.3151 -175.3405 -54.7261 65.4698 -58.7746 61.8398 -177.9643 61.1838 -178.2018 -58.0059 -66.0848 54.393 174.9483 177.4186 -62.1036 58.4518 57.4102 177.888 -61.5567 -60.8683 60.885 180.0102 -179.1641 -57.4109 61.7143 57.3854 179.1387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.028533 0.000000 4.887848 4.642695 0.000000 4.466503 2.335793 2.310028 0.000000 2.709336 2.321154 3.973423 2.360928 0.000000 2.623266 4.076166 2.267803 2.409393 2.355591 0.000000 2.921140 2.760371 5.366626 3.654862 1.395353 3.599750 0.000000 6.689380 3.489713 3.448198 2.506701 4.526522 4.544819 5.614390 0.000000 5.904453 2.798368 2.755459 1.438804 3.692329 3.717283 4.865597 1.544843 0.000000 8.179738 4.589095 4.523842 3.840525 5.948804 5.950922 6.990912 1.538021 2.536823 0.000000 6.539447 4.519333 2.989694 2.997063 4.888893 4.287312 6.080838 1.538089 2.541203 2.510602 0.000000 6.628960 2.949002 4.515803 2.983123 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6.322393 1.550303 2.570353 2.534465 0.000000 6.784791 3.224275 4.704817 3.112599 4.501560 5.118145 5.310659 1.550522 2.570029 2.533364 2.533079 0.000000 4.088530 1.258433 3.631230 1.401146 1.438094 2.863178 2.465350 3.422862 2.478306 4.688982 4.180399 3.352898 0.000000 4.060943 3.685289 1.253927 1.454690 2.799413 1.406528 4.213786 3.461452 2.530083 4.728125 3.366835 4.222941 2.513240 0.000000 1.808591 3.610433 3.523980 2.742313 1.399227 1.317848 2.429681 5.100128 4.232933 6.535566 5.161377 5.209772 2.472255 2.370688 0.000000 1.910604 6.418405 4.892092 5.247383 4.138813 2.878730 4.694858 7.399131 6.659398 8.839467 6.987551 7.645773 5.270769 4.254323 2.810318 0.000000 2.798734 7.739680 6.394922 6.748388 5.409281 4.407379 5.684868 8.896043 8.178181 10.354386 8.450982 9.060872 6.656469 5.787503 4.188149 1.533638 0.000000 6.454910 2.428035 3.748061 2.096403 3.938491 4.486838 4.906727 2.192367 1.104100 2.697439 3.520033 2.798447 2.532845 3.350726 4.691702 7.298807 8.787166 0.000000 6.438176 3.789062 2.356400 2.085640 4.420934 3.944176 5.689384 2.192250 1.103520 2.704442 2.793700 3.519656 3.287870 2.559535 4.643725 6.802502 8.332878 1.804666 0.000000 9.011460 5.440090 5.393093 4.739341 6.800733 6.792624 7.810603 2.195531 3.468174 1.105403 2.774730 2.776748 5.511520 5.544393 7.293771 9.517407 11.009278 3.721703 3.725661 0.000000 8.606833 5.286156 4.360559 4.144253 6.462535 6.135574 7.622411 2.211138 2.730954 1.106320 2.792086 3.510255 5.168266 4.755510 6.816830 8.957632 10.486481 3.055152 2.480803 1.786814 0.000000 8.613206 4.418813 5.238867 4.148174 6.140473 6.491309 7.056582 2.211847 2.734360 1.106579 3.511531 2.788141 4.724526 5.218846 6.844518 9.331615 10.841983 2.476473 3.069928 1.787020 1.792938 0.000000 7.628035 5.505823 4.250492 4.141555 6.001045 5.443228 7.137937 2.188535 3.527023 2.759987 1.106255 2.779542 5.088348 4.435974 6.093000 7.825077 9.239746 4.355376 3.784987 2.539216 3.116114 3.780757 0.000000 7.071363 5.331257 2.761326 3.400889 5.560370 4.522327 6.880823 2.208889 2.795741 2.810684 1.103838 3.508807 4.675055 3.332016 5.444185 7.051272 8.526833 3.806887 2.565933 3.160166 2.614798 3.832612 1.796254 0.000000 5.875103 4.554801 2.945207 2.854439 4.479016 3.714303 5.691670 2.209658 2.881465 3.511899 1.105398 2.779259 3.822571 2.883977 4.380522 6.048293 7.473896 3.881335 3.223878 3.787338 3.823436 4.383222 1.784834 1.781438 0.000000 5.888367 2.953241 4.550174 2.861312 3.776573 4.494964 4.531444 2.208582 2.884473 3.510369 2.772793 1.105828 2.887657 3.861225 4.441366 6.807849 8.166165 3.238008 3.879684 3.785932 4.381292 3.822411 3.117966 3.791356 2.559725 0.000000 7.081179 2.788580 5.304749 3.401483 4.571355 5.596703 5.190255 2.210087 2.793771 2.812465 3.509486 1.104259 3.323446 4.722926 5.518464 8.142468 9.543735 2.569406 3.808197 3.167808 3.832049 2.613408 3.805505 4.380122 3.795958 1.785084 0.000000 7.640027 4.269286 5.489042 4.144960 5.494840 6.005673 6.248936 2.188362 3.526272 2.755552 2.782359 1.106109 4.425431 5.127231 6.137890 8.430146 9.812646 3.785905 4.354984 2.537850 3.778445 3.105629 2.570022 3.805689 3.130985 1.783871 1.795752 0.000000 3.571324 2.732196 5.955805 4.007525 2.023003 4.276505 1.028885 5.679077 5.110648 6.996936 6.295410 4.971180 2.718992 4.710900 3.113383 5.362584 6.316681 5.038408 5.993437 7.622933 7.670005 6.948680 6.990452 6.994519 5.675380 4.141547 4.803617 5.811382 0.000000 3.537443 2.824307 5.875846 4.058547 2.024601 4.225748 1.029056 6.159156 5.183972 7.355951 6.897909 5.780164 2.779467 4.670426 3.079492 5.311314 6.257789 4.959695 5.883221 8.162759 7.864873 7.201481 7.757491 7.400104 6.380013 5.141128 5.495485 6.770109 1.701581 0.000000 2.468515 6.426654 4.523977 5.045409 4.270646 2.729920 4.994816 6.920516 6.380733 8.375496 6.322959 7.178086 5.241766 3.988445 2.930954 1.100514 2.208789 7.139939 6.528460 8.961367 8.501179 8.969566 7.077166 6.397850 5.331953 6.333420 7.799278 7.865315 5.521535 5.741577 0.000000 2.466671 6.417799 4.420027 5.058646 4.244780 2.672031 4.962900 7.302120 6.405542 8.650741 6.930730 7.744459 5.235853 3.935489 2.900152 1.100280 2.210753 7.035293 6.392819 9.406112 8.649810 9.127100 7.849849 6.846912 6.098419 7.021594 8.213105 8.590027 5.752752 5.432398 1.783796 0.000000 2.997889 7.946619 6.921615 7.146290 5.623150 4.881482 5.731824 9.454500 8.597578 10.887755 9.150587 9.612170 6.930486 6.261931 4.515511 2.197604 1.104474 9.102553 8.747272 11.610936 11.013630 11.289984 9.998954 9.218937 8.216873 8.736069 9.993181 10.432853 6.448807 6.149316 3.128328 2.569095 0.000000 2.999395 7.952781 6.988253 7.136074 5.642012 4.913159 5.758799 9.160813 8.578138 10.668476 8.696610 9.159049 6.934072 6.294913 4.534941 2.198778 1.104558 9.183028 8.846493 11.251163 10.895889 11.161427 9.401190 8.888430 7.662168 8.189874 9.653420 9.841200 6.241665 6.424387 2.568144 3.130472 1.791314 0.000000 3.793197 8.576625 6.663949 7.356361 6.277959 4.940195 6.686326 9.407233 8.724058 10.828796 8.819084 9.692326 7.435092 6.245950 4.972358 2.164328 1.105334 9.412128 8.769173 11.461940 10.875563 11.390425 9.582490 8.787954 7.854106 8.834934 10.251140 10.407036 7.324516 7.261454 2.553127 2.555685 1.785282 1.784880 0.000000 0.8091351 0.2302488 0.1960743 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10153 NPrTT= 50496 LenC2= 8978 LenP2D= 28553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.30D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 205 205 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1157.70382810401 -1156.45857854165 1.245249562362 -1157.54843684193 -1.089858300284 -1158.18871055179 -0.640273709855 -1158.15347470707 0.035235844719 -1158.25141584190 -0.097941134833 -1158.28768136980 -0.036265527896 -1158.28990997173 -0.002228601937 -1158.29048323609 -0.000573264352 -1158.29057131556 -0.000088079475 -1158.29057451125 -0.000003195695 -1158.29068806637 -0.000113555112 -1158.29068840546 -0.000000339090 -1158.29068828203 0.000000123423 -1158.29068847213 -0.000000190098 -1158.29068849602 -0.000000023886 -1158.29068849678 -0.000000000763 -1158.29068849689 -0.000000000111 -1158.29068849690 -0.000000000009 -1158.29068849692 -0.000000000025 -1158.29068850 20 1.154969889551e+03 -5.606742504496e+03 1.849775254981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 2818572288 MDV= 2553786770 LenX= 2553786770 LenY= 2553740533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38894712e+00 -2.92898775e-01 -9.82205079e-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 16 8 8 7 7 7 7 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 0.035036927 -0.030840900 0.018430556 -0.009620136 -0.020549697 -0.000699999 -0.019719684 0.031197836 0.012719881 0.028163743 -0.011027189 -0.003644041 0.014707700 0.006792849 0.003584729 0.012231613 0.011161194 0.002130222 0.004017857 -0.018630402 -0.003355371 0.003942809 -0.002522082 -0.015006202 -0.028421528 0.001370829 0.009694489 0.002494061 -0.001082851 0.008158930 -0.005623136 0.005248357 -0.001250676 -0.008368796 -0.000992773 -0.008284035 -0.019170969 0.011364379 0.005895435 -0.008568081 -0.001269915 -0.001489311 -0.019234681 0.008626755 0.003101468 0.001406402 0.030144473 -0.022995987 0.006795543 -0.002544740 -0.000014055 0.000397406 -0.006536092 -0.001488474 0.003523137 0.005962824 0.002658410 -0.000746294 0.001346479 -0.005541474 -0.002324970 0.005426145 0.004908469 -0.003167054 -0.006376221 0.002130941 -0.004366627 -0.000827841 -0.006076856 0.002401042 0.003915407 0.004301624 0.006606829 0.000129014 0.000546750 0.006441291 -0.001691010 0.000499181 0.001710116 -0.005137278 0.002363788 -0.003944778 0.003621738 -0.005459258 0.002610096 -0.004738884 -0.014318666 0.002979260 -0.012263364 0.009462756 -0.003966830 -0.002088270 -0.003895877 -0.005092539 0.002231834 0.003930049 0.003344709 0.001292906 0.004696434 0.003842396 -0.005032052 -0.001542883 -0.000316834 0.004318541 -0.004150948 0.035036927 0.010509829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.33625600836 -1158.33627299367 -0.000016985306 -1158.33627215758 0.000000836085 -1158.33627329415 -0.000001136564 -1158.33627331452 -0.000000020371 -1158.33627332678 -0.000000012264 -1158.33627332777 -0.000000000989 -1158.33627332797 -0.000000000194 -1158.33627332797 -0.000000000008 -1158.33627333 9 1.153707935127e+03 -5.538872237841e+03 1.816959750981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 2818572288 MDV= 2553786770 LenX= 2553786770 LenY= 2553740533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74110 1.22725 0.97897 1.00665 1.09683 0.84417 1.79040 1.79546 1.80796 0.21196 0.21109 0.20954 0.59832 0.66517 0.81870 0.36418 0.48006 0.86016 1.13252 0.85916 0.97253 0.86192 1.21798 1.10000 1.06319 0.37333 0.27565 0.39300 1.13253 0.85914 0.97601 0.85927 1.26394 1.08423 1.02827 0.39089 0.25904 0.36424 1.15927 0.83093 0.82798 0.71683 0.97952 0.95257 1.13439 0.16686 0.03114 0.43531 1.15920 0.83105 0.82699 0.69137 0.96781 0.91389 1.18763 0.11306 0.06971 0.41962 1.15963 0.83040 0.87542 0.72463 0.97809 1.06238 0.93189 0.01894 0.07544 0.28490 1.15939 0.83104 0.84863 0.78265 1.19809 0.83979 1.00212 0.47754 0.13047 0.21945 1.17442 0.81408 0.73138 0.45727 0.84476 0.86436 0.84146 -0.00370 -0.04629 0.00378 1.17435 0.81412 0.73354 0.66118 0.72537 0.98662 0.91573 0.01286 0.21757 0.14657 1.17427 0.81427 0.72440 0.70486 0.86633 0.91975 0.91404 0.14537 0.23406 0.21723 1.17426 0.81427 0.72428 0.70809 0.91605 0.88408 0.90484 0.21026 0.16460 0.20511 1.17426 0.81426 0.72445 0.70640 0.91573 0.88924 0.89843 0.22516 0.16259 0.19631 1.17444 0.81432 0.79069 0.12848 0.84020 0.87375 0.79158 0.07055 0.10405 0.15976 1.17448 0.81428 0.79133 0.21903 0.86045 0.85047 0.78441 0.15124 0.11825 0.16732 1.17447 0.81423 0.77705 0.50004 0.89021 0.86230 0.78291 0.06431 0.13465 0.21406 1.17437 0.81420 0.72633 0.75349 0.89364 0.76462 0.96800 0.07448 0.11637 0.27982 1.17422 0.81438 0.72166 0.69481 0.85562 0.92957 0.92919 0.11380 0.23093 0.20252 0.50976 0.25063 0.50826 0.24180 0.51019 0.27353 0.51069 0.27214 0.51085 0.27569 0.51100 0.28380 0.50950 0.25539 0.51226 0.27556 0.51270 0.28164 0.50996 0.25974 0.51094 0.27981 0.49293 0.18328 0.49322 0.18342 0.50836 0.20807 0.50756 0.20406 0.50861 0.26198 0.50874 0.26262 0.50730 0.26118 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 S O O N N N N 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 0.292032 -0.249269 -0.217547 -0.234817 -0.180337 0.058270 -0.489169 0.318481 -0.387903 -0.714585 -0.705834 -0.706826 0.252183 0.068741 -0.214236 -0.565319 -0.666696 0.239609 0.249943 0.216281 0.217175 0.213463 0.205192 0.235107 0.212180 0.205664 0.230305 0.209255 0.323789 0.323367 0.283576 0.288372 0.229408 0.228634 0.231512 0.00000 5.84991470e-01 -9.08178821e-01 -3.72311784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4869 -2.3084 -0.9463 2.9043 -97.3244 -115.9786 -107.8144 0.3774 -0.1910 -2.9011 9.7147 -8.9395 -0.7752 0.3774 -0.1910 -2.9011 -48.2607 -46.5946 78.6963 2.1169 40.3165 17.6844 -26.5833 -6.4763 16.3665 -9.0148 -5496.8801 -1323.6946 -500.6557 124.3176 49.1465 -106.8781 27.0523 79.1760 33.0062 -1171.9617 -1029.8027 -298.8751 -26.0254 28.4987 -22.1082 0 -1158.3362733 8.573E-9 3.301E-5 7.2226436,-6.6462659,-0.5763777,0.2806157,-0.1420167,-2.1568997 C01 [X(C10H18N4O2S1)] 0.5849915 -0.9081788 -0.3723118 @ 0.000013383 0.000045343 -0.000000993 0.000049297 0.000064725 -0.000019267 -0.000001130 0.000004403 0.000006314 -0.000026416 0.000024481 -0.000016373 0.000010953 0.000013886 -0.000093079 -0.000019506 -0.000083611 -0.000019877 -0.000084144 -0.000021482 0.000029536 -0.000008197 0.000004239 -0.000002870 0.000024516 -0.000004219 0.000001125 -0.000000524 -0.000004124 -0.000009396 0.000012252 0.000004597 0.000003452 0.000004167 -0.000005746 -0.000012576 -0.000028960 -0.000084685 0.000084259 -0.000011669 0.000012263 -0.000039143 0.000034202 0.000033487 0.000086284 -0.000076151 -0.000034728 -0.000133749 0.000018066 0.000009775 0.000046000 -0.000002480 0.000002170 0.000018386 -0.000004488 -0.000002680 -0.000014953 0.000003143 -0.000000802 0.000000987 -0.000004627 -0.000000851 -0.000003488 -0.000001954 0.000002166 -0.000003817 0.000012660 -0.000000910 0.000007590 -0.000008302 -0.000000151 -0.000000786 0.000005694 -0.000004605 -0.000000750 -0.000006796 -0.000001649 0.000000410 0.000001653 0.000007078 -0.000005963 0.000008008 -0.000000918 0.000000896 0.000066678 0.000021909 0.000048102 -0.000023642 0.000014206 -0.000074253 0.000012981 -0.000019680 0.000062011 0.000014734 0.000022654 0.000034434 0.000027877 0.000013025 -0.000004384 -0.000006203 -0.000009803 0.000003819 -0.000005072 -0.000019762 0.000022113 240.19759999999985 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000156901 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10113.inp" -scrdir="/scratch/" chk=000156901-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156901 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000070 0.052005 0.017407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.017008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.8682832194 214 492 214 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051018 0.000000 5.083263 4.699126 0.000000 4.546065 2.365184 2.349834 0.000000 2.719584 2.338857 4.049047 2.386013 0.000000 2.742412 4.119410 2.342412 2.433687 2.386144 0.000000 2.895076 2.771028 5.462024 3.695283 1.416322 3.655236 0.000000 6.830615 3.626097 3.590900 2.582273 4.650523 4.652216 5.751541 0.000000 6.036829 2.844600 2.803413 1.491141 3.761970 3.794046 4.941214 1.562986 0.000000 8.303062 4.653424 4.604361 3.869042 6.024864 6.029699 7.077685 1.553676 2.485266 0.000000 6.775770 4.724504 3.202558 3.109978 5.102140 4.458836 6.322393 1.550304 2.570353 2.534465 0.000000 6.784791 3.224275 4.704817 3.112599 4.501560 5.118145 5.310659 1.550522 2.570029 2.533364 2.533080 0.000000 4.088531 1.258432 3.631230 1.401146 1.438095 2.863179 2.465351 3.422862 2.478305 4.688981 4.180399 3.352897 0.000000 4.060943 3.685288 1.253928 1.454689 2.799412 1.406529 4.213785 3.461452 2.530083 4.728124 3.366835 4.222940 2.513240 0.000000 1.808591 3.610433 3.523981 2.742313 1.399227 1.317849 2.429680 5.100129 4.232934 6.535566 5.161378 5.209772 2.472256 2.370688 0.000000 1.910604 6.418404 4.892092 5.247383 4.138813 2.878729 4.694858 7.399131 6.659398 8.839466 6.987552 7.645773 5.270770 4.254324 2.810318 0.000000 2.798733 7.739679 6.394922 6.748387 5.409281 4.407378 5.684868 8.896042 8.178180 10.354386 8.450982 9.060872 6.656469 5.787503 4.188148 1.533637 0.000000 6.454910 2.428035 3.748061 2.096403 3.938491 4.486838 4.906726 2.192367 1.104100 2.697439 3.520034 2.798446 2.532844 3.350726 4.691702 7.298807 8.787165 0.000000 6.438177 3.789062 2.356399 2.085640 4.420934 3.944176 5.689383 2.192250 1.103520 2.704442 2.793700 3.519656 3.287869 2.559534 4.643725 6.802501 8.332877 1.804666 0.000000 9.011460 5.440090 5.393092 4.739341 6.800733 6.792624 7.810603 2.195530 3.468173 1.105403 2.774730 2.776748 5.511519 5.544392 7.293771 9.517407 11.009278 3.721703 3.725661 0.000000 8.606833 5.286156 4.360558 4.144253 6.462535 6.135574 7.622411 2.211138 2.730954 1.106321 2.792086 3.510255 5.168266 4.755510 6.816830 8.957632 10.486480 3.055153 2.480803 1.786814 0.000000 8.613207 4.418813 5.238866 4.148174 6.140473 6.491309 7.056582 2.211846 2.734360 1.106579 3.511531 2.788141 4.724526 5.218845 6.844518 9.331615 10.841983 2.476473 3.069928 1.787020 1.792938 0.000000 7.628035 5.505823 4.250492 4.141555 6.001045 5.443228 7.137936 2.188535 3.527023 2.759987 1.106254 2.779542 5.088347 4.435974 6.093000 7.825077 9.239746 4.355376 3.784986 2.539216 3.116113 3.780756 0.000000 7.071363 5.331257 2.761327 3.400889 5.560371 4.522327 6.880824 2.208889 2.795741 2.810684 1.103838 3.508807 4.675055 3.332016 5.444186 7.051272 8.526834 3.806888 2.565933 3.160165 2.614798 3.832612 1.796253 0.000000 5.875104 4.554800 2.945207 2.854439 4.479016 3.714303 5.691670 2.209658 2.881465 3.511899 1.105398 2.779259 3.822571 2.883977 4.380523 6.048293 7.473896 3.881335 3.223877 3.787337 3.823436 4.383221 1.784833 1.781439 0.000000 5.888367 2.953240 4.550174 2.861311 3.776573 4.494964 4.531444 2.208582 2.884473 3.510369 2.772794 1.105828 2.887656 3.861224 4.441366 6.807849 8.166164 3.238007 3.879684 3.785932 4.381292 3.822411 3.117967 3.791356 2.559724 0.000000 7.081179 2.788580 5.304749 3.401482 4.571355 5.596703 5.190255 2.210086 2.793770 2.812465 3.509486 1.104259 3.323445 4.722925 5.518464 8.142468 9.543734 2.569405 3.808197 3.167808 3.832049 2.613408 3.805505 4.380121 3.795957 1.785083 0.000000 7.640027 4.269286 5.489041 4.144960 5.494841 6.005673 6.248936 2.188362 3.526272 2.755552 2.782359 1.106109 4.425430 5.127231 6.137890 8.430146 9.812645 3.785904 4.354985 2.537850 3.778445 3.105629 2.570022 3.805689 3.130984 1.783871 1.795752 0.000000 3.571324 2.732196 5.955806 4.007526 2.023003 4.276506 1.028884 5.679078 5.110649 6.996936 6.295411 4.971180 2.718993 4.710900 3.113383 5.362584 6.316680 5.038408 5.993437 7.622933 7.670006 6.948681 6.990452 6.994520 5.675380 4.141547 4.803617 5.811382 0.000000 3.537443 2.824307 5.875846 4.058547 2.024601 4.225748 1.029057 6.159156 5.183972 7.355950 6.897909 5.780163 2.779467 4.670426 3.079492 5.311314 6.257788 4.959694 5.883220 8.162759 7.864872 7.201481 7.757490 7.400104 6.380013 5.141127 5.495484 6.770109 1.701581 0.000000 2.468514 6.426654 4.523977 5.045409 4.270646 2.729920 4.994816 6.920517 6.380733 8.375496 6.322960 7.178086 5.241767 3.988445 2.930954 1.100514 2.208789 7.139939 6.528460 8.961367 8.501179 8.969566 7.077166 6.397851 5.331953 6.333420 7.799278 7.865315 5.521535 5.741577 0.000000 2.466670 6.417798 4.420028 5.058646 4.244780 2.672031 4.962899 7.302120 6.405543 8.650741 6.930731 7.744459 5.235853 3.935490 2.900152 1.100280 2.210752 7.035293 6.392819 9.406112 8.649810 9.127100 7.849849 6.846913 6.098420 7.021594 8.213105 8.590027 5.752752 5.432398 1.783797 0.000000 2.997888 7.946618 6.921615 7.146289 5.623149 4.881482 5.731824 9.454500 8.597578 10.887754 9.150587 9.612170 6.930486 6.261931 4.515510 2.197604 1.104474 9.102552 8.747271 11.610935 11.013630 11.289984 9.998953 9.218937 8.216873 8.736068 9.993180 10.432853 6.448807 6.149315 3.128328 2.569095 0.000000 2.999394 7.952781 6.988253 7.136073 5.642012 4.913158 5.758798 9.160813 8.578137 10.668475 8.696610 9.159049 6.934072 6.294912 4.534941 2.198778 1.104558 9.183027 8.846493 11.251162 10.895889 11.161427 9.401189 8.888430 7.662168 8.189874 9.653420 9.841200 6.241665 6.424387 2.568144 3.130472 1.791314 0.000000 3.793197 8.576625 6.663950 7.356361 6.277959 4.940195 6.686325 9.407234 8.724059 10.828796 8.819084 9.692326 7.435093 6.245951 4.972358 2.164327 1.105334 9.412128 8.769173 11.461940 10.875563 11.390425 9.582490 8.787955 7.854106 8.834933 10.251140 10.407036 7.324516 7.261454 2.553127 2.555685 1.785282 1.784879 0.000000 C10H18N4O2S 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 0 240.19759999999985 AuxInfo=1/0/N:17,10,11,12,16,9,14,15,13,8,7,6,4,5,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,12.2,15.1,16.1/rA:35SO1O1NNN2NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s4s8;s8;s8;s8;s2s4s5;s3s4s6;s1s5s6;s1;s16;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s7;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8091351 0.2302488 0.1960743 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= 10153 NPrTT= 50496 LenC2= 8978 LenP2D= 28553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.30D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1157.77835532526 -1156.47696503042 1.301390294839 -1157.55118929438 -1.074224263955 -1158.22477203751 -0.673582743131 -1158.23424670786 -0.009474670356 -1158.32792042527 -0.093673717402 -1158.33452841814 -0.006607992870 -1158.33593616300 -0.001407744865 -1158.33613760407 -0.000201441074 -1158.33615243662 -0.000014832545 -1158.33628361580 -0.000131179183 -1158.33628258324 0.000001032566 -1158.33628430412 -0.000001720887 -1158.33628442091 -0.000000116786 -1158.33628455811 -0.000000137201 -1158.33628456350 -0.000000005391 -1158.33628456388 -0.000000000379 -1158.33628456393 -0.000000000051 -1158.33628456394 -0.000000000005 -1158.33628456 19 1.153707952986e+03 -5.538872465193e+03 1.816959944424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 2818572288 MDV= 2553786414 LenX= 2553786414 LenY= 2553740177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605972. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.30D+02 8.85D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.27D+02 3.30D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 9.93D-01 1.23D-01. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.13D-04 1.82D-03. 63 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.70D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 5.39D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.18D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.723 -2.735 169.855 12.573 5.754 108.162 346.472 12.644 371.681 35.318 30.245 180.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.700S 2017-08-31T07:52:08.000+02:00 -88.11448 -18.76845 -18.75109 -14.10872 -14.06852 -14.05512 -14.01452 -10.05908 -10.04095 -10.03075 -9.93401 -9.93385 -9.91807 -9.90330 -9.88325 -9.87767 -9.87420 -7.71520 -5.73834 -5.73264 -5.72541 -1.01588 -0.97381 -0.95159 -0.89307 -0.86065 -0.77324 -0.75337 -0.73829 -0.68897 -0.64281 -0.61662 -0.61488 -0.60843 -0.59713 -0.55411 -0.54727 -0.52408 -0.50692 -0.48431 -0.44712 -0.43337 -0.43108 -0.41693 -0.40434 -0.39703 -0.39232 -0.37661 -0.37236 -0.37026 -0.35787 -0.35052 -0.34938 -0.34575 -0.33341 -0.32283 -0.32049 -0.31323 -0.30375 -0.29890 -0.28431 -0.28004 -0.26004 -0.25416 -0.24987 -0.23825 -0.23503 -0.22583 -0.22438 -0.08277 -0.05326 -0.01272 0.00622 0.03373 0.03461 0.06222 0.07536 0.08992 0.10686 0.10861 0.11285 0.11647 0.11828 0.12453 0.12858 0.13356 0.14687 0.15198 0.15920 0.16314 0.16733 0.16997 0.17141 0.17966 0.18074 0.18198 0.18561 0.19081 0.20278 0.21422 0.22735 0.23150 0.24043 0.24481 0.24833 0.25852 0.26342 0.26746 0.27781 0.28016 0.28225 0.28797 0.29755 0.30283 0.31059 0.33046 0.34048 0.34807 0.35390 0.35637 0.36070 0.37631 0.37882 0.38820 0.39272 0.41509 0.42030 0.42938 0.43561 0.44500 0.47341 0.48282 0.48741 0.49380 0.49969 0.50943 0.52347 0.53023 0.53499 0.56525 0.57180 0.59105 0.61340 0.63066 0.65114 0.66528 0.68631 0.69478 0.70072 0.72502 0.75629 0.76649 0.78397 0.80186 0.82024 0.84448 0.86087 0.87068 0.89041 0.89602 0.91512 0.91746 0.92376 0.94622 0.97735 0.99014 1.00138 1.00528 1.01338 1.02183 1.05479 1.06118 1.06477 1.07569 1.09512 1.10337 1.12221 1.14393 1.17095 1.17496 1.18085 1.21050 1.21113 1.27048 1.28341 1.31294 1.36855 1.38278 1.40790 1.44637 1.52441 1.69985 1.73432 5.11219 5.13779 5.24423 7.41789 22.36880 22.39196 22.41278 22.49132 22.51947 22.62021 22.62191 22.64482 22.65362 22.67759 31.37870 31.43568 31.49084 31.52682 41.54347 41.56198 191.67248 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 S O O N N N N 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 0.292136 -0.249301 -0.217539 -0.234877 -0.180333 0.058253 -0.489124 0.318364 -0.387474 -0.714598 -0.706054 -0.706851 0.252240 0.068716 -0.214391 -0.565273 -0.666688 0.239470 0.249896 0.216287 0.217181 0.213475 0.205223 0.235179 0.212241 0.205661 0.230304 0.209267 0.323779 0.323355 0.283567 0.288369 0.229403 0.228629 0.231507 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 S O O N N N N C C C C C C C C C C 0.292136 -0.249301 -0.217539 -0.234877 -0.180333 0.058253 0.158010 0.318364 0.101892 -0.067655 -0.053412 -0.061618 0.252240 0.068716 -0.214391 0.006664 0.022851 0.00000 5.73358009e-01 8.95122329e-01 4.19017875e-01 2.27723113e+02 -2.73530886e+00 1.69854697e+02 1.25734597e+01 5.75409017e+00 1.08161826e+02 -6.7059 -0.0018 -0.0013 0.0015 5.9094 8.3964 27.3747 37.2720 47.5538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2733 37.1780 47.5260 63.1285 90.4386 100.8334 118.1255 151.7187 161.5463 196.5512 200.8574 226.5747 232.3694 237.9615 242.2821 248.9440 268.0782 269.1288 280.0889 311.8858 336.5308 360.9447 371.5332 398.7264 416.2181 432.3510 468.1273 517.4652 562.9846 603.7048 613.1487 677.9726 681.8095 702.9960 724.8565 755.2183 762.9302 772.7352 853.6492 887.9483 898.3455 929.6541 933.4407 944.7286 983.7678 994.4936 1022.1734 1032.1900 1046.5490 1050.2759 1069.7641 1085.3238 1191.8618 1215.7526 1232.9810 1241.3562 1254.4787 1274.6550 1276.2831 1278.3609 1329.4777 1352.4092 1363.5772 1375.3827 1381.5314 1400.1776 1407.0878 1438.7350 1443.7633 1452.8655 1463.8088 1464.5799 1473.6011 1478.9755 1481.9293 1485.6424 1495.7287 1528.4540 1609.5724 1653.0617 1672.2766 2969.1158 2974.6284 2979.7911 2988.1098 3023.1915 3054.2217 3062.6234 3065.6486 3068.3985 3074.7889 3083.2889 3083.5044 3085.2058 3089.6439 3092.7426 3134.6110 3410.5203 3533.3563 3.6942 2.9429 2.9727 3.4878 4.3327 2.9395 4.1575 6.9737 8.4609 1.0504 1.1169 2.1248 2.6294 1.1961 4.6000 3.3074 1.4108 1.1913 3.1947 5.3916 3.4071 2.6211 2.4198 6.7773 2.1758 2.9151 6.3615 5.5143 10.3534 4.8876 10.0929 5.1541 5.7817 10.6783 4.9545 4.7311 2.1010 1.1234 3.0234 3.3052 2.6365 1.5955 1.6413 1.2166 3.1786 1.7622 1.9290 1.6388 1.2265 5.6144 2.3904 2.3010 5.1606 2.6922 1.2218 3.4718 3.0647 1.6927 1.2715 2.4644 4.0958 1.5975 1.3322 1.1979 1.2011 1.2059 1.2106 1.0915 1.0855 1.0528 1.0521 1.0526 1.0390 1.0580 1.0488 1.0607 1.0656 10.6539 10.6686 10.0152 1.1047 1.0350 1.0354 1.0362 1.0357 1.0579 1.0604 1.1002 1.0994 1.0995 1.0983 1.0971 1.1006 1.1007 1.1000 1.1043 1.1082 1.0429 1.1004 0.0016 0.0024 0.0040 0.0082 0.0209 0.0176 0.0342 0.0946 0.1301 0.0239 0.0265 0.0643 0.0837 0.0399 0.1591 0.1208 0.0597 0.0508 0.1477 0.3090 0.2273 0.2012 0.1968 0.6348 0.2221 0.3211 0.8214 0.8700 1.9334 1.0495 2.2356 1.3958 1.5835 3.1093 1.5337 1.5898 0.7205 0.3952 1.2981 1.5354 1.2536 0.8125 0.8426 0.6397 1.8124 1.0268 1.1875 1.0287 0.7915 3.6489 1.6117 1.5969 4.3192 2.3445 1.0944 3.1521 2.8416 1.6203 1.2203 2.3728 4.2653 1.7215 1.4594 1.3351 1.3507 1.3929 1.4122 1.3312 1.3332 1.3094 1.3282 1.3303 1.3293 1.3634 1.3571 1.3793 1.4046 14.6644 16.2846 16.1245 1.8201 5.3758 5.3979 5.4207 5.4483 5.6968 5.8281 6.0802 6.0877 6.0991 6.1180 6.1448 6.1657 6.1731 6.1866 6.2231 6.4154 7.1470 8.0944 0.5383 0.4175 0.0770 0.9690 1.3015 7.5758 2.2324 12.8417 0.6456 0.1077 41.6967 2.2559 2.5760 0.2115 0.8209 2.9346 0.0856 0.0141 1.3753 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