Gaussian 09 GINC-KIMIK2072 CBGUSER 000151456 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5300.inp" -scrdir="/scratch/" chk=000151456.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 000151456 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 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 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 1 1 1 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 9 11 13 35 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 1.4971 1.8191 1.8081 1.422 0.9724 1.5304 1.5321 1.097 1.0971 1.5302 1.0967 1.0966 1.531 1.0968 1.0971 1.5231 1.0973 1.0972 1.5311 1.0969 1.0969 1.0949 1.0948 1.5209 1.0965 1.0965 1.5175 1.0949 1.094 1.0946 1.0944 1.0944 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 8 8 8 12 12 26 1 1 1 13 13 28 10 10 10 30 30 31 3 3 3 11 11 33 1 1 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 9 11 11 35 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 11 33 34 33 34 34 107.1489 107.6792 95.4486 107.5551 113.3918 109.2837 109.2052 108.964 109.0107 106.7726 111.219 109.3925 109.5576 109.7397 109.6433 107.2007 113.2946 109.2414 108.9833 109.1225 109.2053 106.7877 111.1529 109.5364 109.492 109.9606 109.8751 106.7205 113.1733 109.1343 109.2341 109.286 109.024 106.7899 110.6526 108.4541 107.9467 110.6476 110.3281 108.7338 113.4751 109.3164 109.3452 108.7746 108.8696 106.8459 111.0862 107.8586 108.5421 110.3607 109.9006 109.0309 110.8668 110.8776 110.3465 108.2977 108.1795 108.176 109.6871 108.0334 108.4738 111.464 110.8289 108.2589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 2 11 11 11 2 2 2 9 9 9 35 35 35 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 24 25 7 24 25 13 28 29 13 28 29 11 33 34 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 3 33 34 3 33 34 3 33 34 69.5949 -51.9419 -169.5864 -179.9977 58.4655 -59.179 -70.0447 51.0203 169.0163 -179.9995 -58.9345 59.0615 59.8252 -178.4934 -61.3534 179.0561 -59.5598 57.6824 57.2892 178.6732 -64.0846 -59.1738 62.2103 179.4524 178.9295 57.0557 -59.277 -59.1251 179.0011 62.6684 57.0509 -64.823 178.8443 178.3932 -59.8919 56.8155 57.2122 178.9271 -64.3655 -60.2831 61.4318 178.1392 177.4832 -60.593 55.8229 -60.5766 61.3473 177.7632 55.814 177.7378 -65.8463 179.1945 -60.5711 59.8011 57.7273 177.9617 -61.6661 -59.4519 60.7826 -178.8452 178.9076 57.3036 -59.3453 57.0687 -64.5353 178.8159 -59.3142 179.0817 62.4329 60.1462 -60.1849 179.9794 -177.9476 61.7213 -58.1144 -61.8658 177.8031 57.9673 61.6279 -57.9741 -178.6235 -57.9549 -177.5569 61.7937 -178.2361 62.1619 -58.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 8001 NPrTT= 38564 LenC2= 6545 LenP2D= 20488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.51D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00328 0.00344 0.00354 0.00357 0.00369 0.00409 0.00489 0.00745 0.00981 0.03455 0.03456 0.03473 0.03517 0.03538 0.03614 0.03751 0.04263 0.04588 0.04761 0.04806 0.04807 0.04811 0.04844 0.04863 0.04928 0.05316 0.05538 0.05611 0.06045 0.06696 0.08143 0.08284 0.08371 0.08418 0.08428 0.08433 0.08447 0.08643 0.10012 0.11470 0.12074 0.12139 0.12184 0.12264 0.12273 0.12284 0.12312 0.12630 0.13770 0.15606 0.15994 0.16001 0.16019 0.17885 0.18677 0.21648 0.21892 0.21908 0.21909 0.21938 0.21974 0.22170 0.22631 0.25079 0.28002 0.29249 0.29328 0.29350 0.29469 0.29647 0.30058 0.30508 0.32369 0.33914 0.33984 0.34006 0.34010 0.34015 0.34020 0.34026 0.34036 0.34049 0.34064 0.34068 0.34076 0.34231 0.34271 0.34283 0.34298 0.34306 0.34319 0.34510 0.34657 0.34974 0.47526 0.48504 0.51250 0.60617 RFO step: Lambda=-4.14670366D-08. 1 2 0.00129654 0.00000065 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.22004 3.66819 3.71336 2.75930 1.92199 2.92118 2.91999 2.09768 2.09671 2.92752 2.09621 2.09746 2.92052 2.09779 2.09840 2.89066 2.09484 2.09290 2.92118 2.09789 2.09820 2.08669 2.08807 2.91785 2.09611 2.09643 2.90731 2.08250 2.08523 2.09102 2.09089 2.08925 2.09578 2.08841 1.78569 1.81913 1.67970 1.80613 1.97444 1.90832 1.90587 1.90725 1.90855 1.85563 1.96053 1.90796 1.90718 1.90779 1.91785 1.85978 1.97569 1.90799 1.90851 1.90671 1.90618 1.85486 1.94702 1.90837 1.91133 1.92566 1.89806 1.87182 1.97732 1.90818 1.90844 1.90608 1.90577 1.85398 1.90829 1.81842 1.83824 1.97084 1.97966 1.93611 1.97147 1.90517 1.90511 1.91213 1.91168 1.85459 1.88538 1.83994 1.85034 1.95872 1.98282 1.93670 1.93674 1.93715 1.94694 1.87762 1.88148 1.88110 1.94089 1.93797 1.87163 1.91340 1.90407 1.89461 1.05403 -1.05713 -3.09619 2.90543 0.79427 -1.24478 0.06460 2.16177 -2.06662 -1.75787 0.33929 2.39409 -1.29418 0.84147 2.90868 -3.13572 -1.01483 1.01433 1.01765 3.13854 -1.11547 -1.00601 1.11488 -3.13914 -3.13526 1.01819 -1.00584 -1.00486 -3.13459 1.12456 1.01971 -1.11002 -3.13405 -3.13684 -1.00201 1.04425 1.02536 -3.12300 -1.07674 -1.00977 1.12506 -3.11186 3.14097 -1.01203 1.01101 -1.01177 1.11841 3.14146 1.01025 3.14043 -1.11971 -3.03532 -1.01958 1.20214 1.12301 3.13875 -0.92272 -0.92546 1.09028 -2.97119 -3.13826 1.01314 -1.00710 1.01358 -1.11820 -3.13845 -1.00681 -3.13859 1.12435 1.04073 -1.04614 3.13899 -3.11458 1.08174 -1.01632 -1.08674 3.10958 1.01152 0.98286 -1.16694 3.04369 -1.03802 3.09537 1.02281 3.03037 0.88057 -1.19199 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00008 0.00004 0.00003 0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00006 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00008 0.00004 -0.00003 -0.00003 0.00035 0.00035 0.00035 0.00041 0.00041 0.00041 0.00014 0.00022 0.00018 0.00004 0.00012 0.00008 0.00018 0.00019 0.00019 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 0.00002 0.00004 0.00003 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00001 0.00004 0.00000 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 -0.00014 -0.00012 -0.00009 -0.00010 -0.00008 -0.00005 0.00011 -0.00003 -0.00011 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00010 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00006 -0.00012 0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00004 -0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00006 -0.00007 -0.00003 -0.00005 0.00012 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00000 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-0.00083 -0.00091 -0.00087 -0.00081 0.00008 0.00006 0.00003 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00006 -0.00010 -0.00024 -0.00010 -0.00014 -0.00028 -0.00016 -0.00020 -0.00033 -0.00044 -0.00043 -0.00043 -0.00043 -0.00042 -0.00042 -0.00041 -0.00040 -0.00040 -0.00047 -0.00055 -0.00051 -0.00040 -0.00048 -0.00044 -0.00041 -0.00049 -0.00044 0.00014 0.00016 0.00015 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00058 -0.00065 -0.00040 -0.00084 -0.00092 -0.00067 -0.00062 -0.00069 -0.00044 3.22012 3.66813 3.71323 2.75929 1.92202 2.92122 2.92000 2.09771 2.09672 2.92756 2.09620 2.09747 2.92052 2.09781 2.09841 2.89062 2.09487 2.09289 2.92119 2.09789 2.09822 2.08671 2.08810 2.91786 2.09613 2.09644 2.90747 2.08254 2.08526 2.09104 2.09090 2.08927 2.09577 2.08846 1.78571 1.81905 1.67975 1.80618 1.97451 1.90825 1.90589 1.90725 1.90853 1.85564 1.96046 1.90800 1.90716 1.90783 1.91783 1.85982 1.97564 1.90800 1.90852 1.90675 1.90616 1.85487 1.94708 1.90829 1.91128 1.92564 1.89819 1.87177 1.97734 1.90822 1.90840 1.90607 1.90578 1.85398 1.90813 1.81834 1.83837 1.97106 1.97962 1.93603 1.97147 1.90516 1.90512 1.91212 1.91169 1.85459 1.88561 1.84001 1.85028 1.95880 1.98262 1.93661 1.93676 1.93716 1.94693 1.87762 1.88147 1.88110 1.94118 1.93796 1.87172 1.91326 1.90389 1.89456 1.05477 -1.05651 -3.09550 2.90611 0.79482 -1.24417 0.06487 2.16228 -2.06621 -1.75762 0.33979 2.39449 -1.29334 0.84233 2.90952 -3.13666 -1.01573 1.01349 1.01673 3.13766 -1.11631 -1.00692 1.11401 -3.13995 -3.13519 1.01825 -1.00581 -1.00483 -3.13458 1.12455 1.01974 -1.11001 -3.13407 -3.13690 -1.00212 1.04401 1.02526 -3.12314 -1.07701 -1.00993 1.12486 -3.11220 3.14053 -1.01246 1.01058 -1.01220 1.11799 3.14103 1.00984 3.14003 -1.12011 -3.03579 -1.02013 1.20163 1.12260 3.13827 -0.92316 -0.92587 1.08979 -2.97163 -3.13812 1.01330 -1.00695 1.01367 -1.11809 -3.13834 -1.00671 -3.13847 1.12447 1.04075 -1.04612 3.13900 -3.11458 1.08173 -1.01633 -1.08673 3.10958 1.01152 0.98228 -1.16760 3.04329 -1.03886 3.09445 1.02215 3.02975 0.87987 -1.19243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.004511 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.601272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 2 9 11 13 35 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 1.704 1.9411 1.965 1.4602 1.0171 1.5458 1.5452 1.11 1.1095 1.5492 1.1093 1.1099 1.5455 1.1101 1.1104 1.5297 1.1085 1.1075 1.5458 1.1102 1.1103 1.1042 1.105 1.5441 1.1092 1.1094 1.5385 1.102 1.1035 1.1065 1.1065 1.1056 1.109 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 9 13 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 8 8 8 12 12 26 1 1 1 13 13 28 10 10 10 30 30 31 3 3 3 11 11 33 1 1 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 9 11 11 35 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 11 33 34 33 34 34 102.3126 104.2285 96.2398 103.4837 113.1271 109.3384 109.1986 109.2776 109.3521 106.32 112.33 109.3182 109.2736 109.3081 109.8847 106.5574 113.1988 109.3198 109.3494 109.2465 109.2162 106.2757 111.5559 109.3415 109.5111 110.332 108.7505 107.2476 113.2923 109.3307 109.3456 109.2106 109.1925 106.2254 109.337 104.1879 105.3237 112.9209 113.4262 110.9307 112.957 109.1584 109.1548 109.5573 109.5313 106.2602 108.0244 105.4207 106.0164 112.2262 113.6073 110.9649 110.967 110.9904 111.5517 107.5799 107.8008 107.7793 111.2051 111.0376 107.2364 109.63 109.0951 108.5534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 11 11 11 2 2 2 9 9 9 35 35 35 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 1 1 1 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 24 25 7 24 25 13 28 29 13 28 29 11 33 34 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 3 33 34 3 33 34 3 33 60.3915 -60.569 -177.3985 166.4691 45.5086 -71.3208 3.7015 123.8601 -118.4085 -100.7186 19.44 137.1714 -74.1513 48.2129 166.6549 -179.6636 -58.1457 58.1171 58.3073 179.8252 -63.912 -57.64 63.8779 -179.8593 -179.6374 58.338 -57.6303 -57.5743 -179.5988 64.4328 58.425 -63.5996 -179.568 -179.7276 -57.4111 59.8312 58.7487 -178.9348 -61.6925 -57.8555 64.4609 -178.2967 179.9645 -57.9853 57.9267 -57.97 64.0802 179.9922 57.883 179.9332 -64.1548 -173.9111 -58.4176 68.8773 64.3435 179.8371 -52.8681 -53.0249 62.4686 -170.2365 -179.809 58.0488 -57.7026 58.0738 -64.0684 -179.8198 -57.6859 -179.828 64.4205 59.6294 -59.9392 179.8508 -178.4524 61.979 -58.231 -62.2655 178.1659 57.9559 56.3136 -66.861 174.3904 -59.4739 177.3515 58.6028 173.6273 50.4527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497067 0.000000 3.081994 2.881332 0.000000 5.276567 5.574703 8.201369 0.000000 4.144060 4.632947 7.021022 1.530366 0.000000 6.644672 6.983983 9.531595 1.532096 2.559508 0.000000 2.753734 3.237717 5.716425 2.525630 1.530235 3.908054 0.000000 7.832721 8.052819 10.736955 2.558612 3.928810 1.531002 5.084002 0.000000 1.819066 2.675098 4.588127 3.878227 2.518608 5.077837 1.523058 6.404517 0.000000 9.173693 9.444765 12.062199 3.927219 5.115340 2.555956 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8.957327 9.411127 6.533226 5.820536 10.573042 10.959443 3.969839 4.896338 11.508617 11.860701 2.527670 2.610846 13.409129 13.099465 13.872463 1.797572 0.000000 2.659240 1.791792 1.017073 5.890877 4.794965 7.053830 3.821714 8.257277 3.099245 9.483218 2.709279 10.720433 1.964449 6.434156 5.618996 4.458362 5.449658 6.832786 7.511588 4.616523 3.372028 8.071592 8.652870 2.551756 4.011612 9.318884 9.823477 3.173357 3.660670 11.063634 10.618444 11.594205 2.253019 2.867667 0.000000 1.9931814 0.1494406 0.1471437 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= 171 171 171 171 171 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 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= 8001 NPrTT= 38564 LenC2= 6637 LenP2D= 20752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.57D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 172 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -941.295504054542 -940.996542561818 0.298961492724 -941.494436548265 -0.497893986447 -941.687656381224 -0.193219832960 -941.827310386683 -0.139654005458 -941.832269887857 -0.004959501175 -941.835135666197 -0.002865778340 -941.835204813920 -0.000069147723 -941.835212254340 -0.000007440419 -941.835422170340 -0.000209916001 -941.835422007333 0.000000163007 -941.835422231904 -0.000000224570 -941.835422311838 -0.000000079935 -941.835422319535 -0.000000007696 -941.835422319632 -0.000000000097 -941.835422319667 -0.000000000035 -941.835422319662 0.000000000006 -941.835422320 17 9.393555038968e+02 -4.011144914809e+03 1.231043062387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43933522e-01 -2.20102438e+00 1.36728711e-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 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 1 1 1 -0.008742036 -0.081212716 -0.112632365 0.007291267 0.129264015 0.083223071 0.017402123 0.024324047 -0.008557613 -0.003286813 -0.002843392 0.002220047 -0.001527760 0.005270863 -0.003214307 0.000837583 0.001998514 -0.001569023 0.002124538 -0.001455517 0.002410782 0.000080446 -0.002715270 0.001097383 -0.027908504 -0.014934571 0.009022312 0.002825311 -0.000559351 0.000679958 0.023798589 -0.032853698 0.010840959 -0.002791902 0.000557381 -0.000348887 -0.001424702 -0.009437168 -0.000899470 0.000041993 0.001947362 -0.007947768 0.000805409 0.007548295 0.002516491 0.000390854 -0.001516014 0.007894349 -0.000743086 -0.008003507 -0.002448676 0.000155299 -0.002151217 0.008191746 -0.000771311 -0.008015853 -0.002709520 -0.000574979 0.000510885 -0.007364276 0.001098607 0.005970210 0.002811423 0.000019945 0.007805826 0.002947209 -0.000121352 0.002518341 -0.008143664 0.001785803 0.000464396 0.007990109 0.000796393 -0.006433842 -0.003359951 0.001302861 -0.002995947 0.007757785 0.000922140 -0.007808974 -0.002746273 -0.001845472 -0.000701911 0.008415995 -0.004005483 -0.006430939 -0.002727533 -0.001486394 0.002417693 -0.007083013 -0.000976453 0.007028083 0.002802338 -0.007351420 -0.001959047 0.001237017 0.001099828 0.002999031 -0.005300779 0.003953220 -0.014749237 -0.000725741 -0.003174542 0.006153230 0.015719887 0.129264015 0.021571017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.896799460423 -941.896820026500 -0.000020566077 -941.896815122688 0.000004903812 -941.896820344593 -0.000005221905 -941.896820543058 -0.000000198465 -941.896820546148 -0.000000003090 -941.896820546234 -0.000000000086 -941.896820546237 -0.000000000003 -941.896820546240 -0.000000000003 -941.896820546 9 9.379270292555e+02 -4.002923345711e+03 1.227885834760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.187749 -18.734479 -18.733089 -9.948923 -9.942253 -9.939073 -9.906710 -9.899870 -9.891917 -9.888580 -9.887723 -9.886164 -9.878716 -7.784523 -5.805303 -5.803152 -5.797193 -0.910795 -0.870617 -0.745942 -0.726112 -0.711436 -0.685123 -0.649839 -0.614604 -0.575183 -0.548522 -0.536967 -0.519233 -0.510959 -0.451806 -0.443556 -0.423377 -0.416373 -0.408400 -0.395416 -0.387997 -0.378902 -0.373475 -0.358755 -0.356423 -0.350609 -0.341159 -0.324654 -0.319622 -0.318058 -0.306429 -0.295834 -0.295014 -0.281424 -0.280568 -0.273336 -0.271675 -0.265892 -0.208475 -0.206372 -0.188271 -0.039354 -0.034136 -0.019542 0.074609 0.078619 0.087608 0.090134 0.097525 0.105565 0.110257 0.115203 0.126410 0.136225 0.148218 0.150087 0.153568 0.155815 0.162219 0.164540 0.169448 0.175285 0.179438 0.180939 0.189875 0.193055 0.195423 0.201891 0.207181 0.214048 0.216077 0.228950 0.236648 0.239368 0.248280 0.260630 0.270861 0.279084 0.283798 0.291847 0.299157 0.300759 0.305568 0.312591 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0.10245 -0.05692 -0.04309 0.00394 0.00612 -0.01130 0.02487 0.01527 -0.01247 0.00892 -0.00247 0.00298 -0.04347 -0.10830 -0.01221 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74118 1.22713 0.98053 1.00443 1.12551 0.80536 1.79456 1.79177 1.80396 0.21096 0.21062 0.20984 0.65434 0.62519 0.77047 0.45588 0.27204 0.68068 1.13283 0.85906 0.96867 1.02740 1.23277 0.85241 1.17466 0.54442 0.34893 0.48981 1.13236 0.85950 0.94326 0.91314 1.08636 1.18635 1.16249 0.34302 0.40534 0.43232 1.17431 0.81422 0.72394 0.62035 0.85763 0.89345 0.90097 0.05237 0.16548 0.17573 1.17431 0.81422 0.72426 0.62307 0.85248 0.89429 0.90247 0.05525 0.15791 0.17319 1.17431 0.81422 0.72389 0.61887 0.86063 0.89174 0.89935 0.05227 0.16171 0.17534 1.17427 0.81423 0.72234 0.62263 0.84180 0.91285 0.91208 0.02381 0.15283 0.14450 1.17432 0.81424 0.72492 0.61230 0.85968 0.89153 0.89842 0.04489 0.16235 0.17040 1.17442 0.81404 0.72431 0.77929 0.80282 0.88872 0.92319 0.10969 0.20867 0.29069 1.17431 0.81428 0.72450 0.60720 0.85483 0.89310 0.90094 0.05287 0.15785 0.17641 1.17444 0.81409 0.72991 0.74300 0.86105 0.87698 0.87427 0.20878 0.16738 0.15705 1.17426 0.81436 0.72495 0.68445 0.88468 0.90143 0.91275 0.17040 0.20372 0.22470 1.17441 0.81433 0.74370 0.58885 0.82426 0.91961 0.84013 0.09724 0.18082 0.11936 0.51354 0.29445 0.51324 0.28534 0.51277 0.28260 0.51374 0.29557 0.51343 0.29359 0.51361 0.29823 0.51220 0.28255 0.50666 0.24813 0.51337 0.29584 0.51349 0.29902 0.50300 0.18227 0.50921 0.23757 0.51411 0.28974 0.51418 0.29182 0.50864 0.21764 0.50771 0.24235 0.51093 0.27965 0.51086 0.27825 0.51136 0.27290 0.51036 0.26655 0.51361 0.26121 0.45367 0.17739 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 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 H H H 0.635549 -0.630959 -0.464159 -0.378439 -0.371465 -0.372324 -0.321345 -0.353026 -0.715820 -0.356290 -0.606947 -0.695700 -0.302708 0.192009 0.201421 0.204636 0.190686 0.192981 0.188158 0.205250 0.245211 0.190787 0.187489 0.314729 0.253221 0.196152 0.193994 0.273719 0.249932 0.209425 0.210889 0.215737 0.223089 0.225176 0.368941 0.00000 -3.16673746e-01 -1.61233731e+00 -8.40238775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8049 -4.0982 -2.1357 4.6908 -84.9580 -91.4061 -95.9589 -14.4491 -7.8382 3.3732 5.8163 -0.6318 -5.1845 -14.4491 -7.8382 3.3732 63.8161 17.3982 10.1451 -7.5093 -50.0275 -20.0472 -30.6959 6.6429 11.9085 5.5663 -8541.9838 -399.5469 -530.0051 27.1629 6.8387 182.3898 2.6223 70.3731 -13.7024 -1577.6024 -1663.1409 -151.4769 21.3036 52.9684 58.7199 0 -941.8968205 2.664E-9 1.209E-5 4.3242916,-0.4697061,-3.8545855,-10.7425704,-5.8275394,2.5078636 C01 [X(C10H22O2S1)] -0.3166737 -1.6123373 -0.8402388 @ -0.000019695 -0.000024366 -0.000020046 0.000016523 0.000021637 0.000025044 0.000016972 0.000039639 0.000018227 -0.000003987 0.000007974 0.000002445 -0.000003274 -0.000007470 0.000007657 -0.000006865 -0.000003839 -0.000003812 0.000042019 0.000000959 -0.000003603 0.000006322 0.000001234 0.000006179 -0.000010835 0.000013920 -0.000006845 -0.000002390 -0.000004325 -0.000005982 -0.000021728 0.000017372 -0.000048699 0.000003888 -0.000001171 0.000003591 -0.000005287 0.000000120 0.000037416 0.000004426 0.000003745 -0.000007601 -0.000003680 0.000000670 0.000009142 0.000003160 0.000000572 -0.000001451 -0.000001694 0.000000010 -0.000006211 0.000003328 -0.000002518 0.000004419 -0.000002552 -0.000003393 -0.000002836 -0.000003163 0.000009253 -0.000010548 -0.000014800 0.000002172 -0.000001376 -0.000003949 0.000000826 0.000006935 0.000002584 0.000003266 -0.000006029 0.000018056 -0.000007361 0.000002085 -0.000008165 -0.000013269 0.000001408 0.000001134 -0.000003716 0.000008385 0.000000027 -0.000004946 -0.000002206 0.000004500 -0.000018864 -0.000004883 0.000003996 0.000005819 -0.000007709 -0.000002925 0.000001653 -0.000002151 -0.000000442 0.000000435 0.000005571 -0.000003558 -0.000005608 0.000003865 0.000002807 -0.000005160 -0.000001114 0.000011747 -0.000014246 -0.000002811 -0.000022502 -0.000011027 0.000003545 184.17079999999993 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000151456 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6774.inp" -scrdir="/scratch/" chk=000151456-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 000151456 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 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 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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| 0.000275 0.000052 0.080764 0.023412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.2136440951 182 412 182 57 57 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 0 184.17079999999993 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.703969 0.000000 3.110758 2.674625 0.000000 5.403633 5.485739 6.444143 0.000000 4.265620 4.591001 5.208324 1.545825 0.000000 6.782761 6.885780 7.493919 1.545192 2.579445 0.000000 2.841524 3.222131 4.382417 2.570845 1.549175 3.957299 0.000000 7.980101 7.945556 8.790525 2.580215 3.962500 1.545472 5.151028 0.000000 1.941124 2.842911 3.394688 3.926727 2.545811 5.125242 1.529671 6.470575 0.000000 9.336863 9.334877 9.930002 3.964038 5.161566 2.582130 6.500947 1.545821 7.707357 0.000000 1.965027 2.900140 2.474689 6.788890 5.416744 7.982814 4.296923 9.335386 2.908343 10.558634 0.000000 10.553998 10.459423 11.238205 5.156172 6.502901 3.960547 7.726950 2.575967 9.031611 1.544059 11.893274 0.000000 2.845894 2.867860 1.460160 7.304550 5.998017 8.456829 4.955095 9.777627 3.734593 10.975712 1.538480 12.292415 0.000000 5.513846 5.744662 7.042012 1.110045 2.181337 2.179993 2.798844 2.805759 4.216469 4.249352 7.065461 5.268979 7.741624 0.000000 5.444471 5.184266 6.281781 1.109534 2.179143 2.180578 2.791145 2.813396 4.213277 4.255206 6.909388 5.279124 7.234938 1.776358 0.000000 4.535953 4.663149 4.759092 2.180493 1.109264 2.809593 2.183304 4.253205 2.777579 5.282929 5.394112 6.687355 5.743087 3.096105 2.532893 0.000000 4.617496 5.278874 5.724555 2.180409 1.109928 2.808931 2.191248 4.248788 2.779746 5.278754 5.590790 6.680264 6.368484 2.535156 3.094555 1.778802 0.000000 6.960061 6.937245 7.192644 2.180583 2.811299 1.110103 4.249302 2.179880 5.248641 2.810641 7.972147 4.250495 8.282158 3.095832 2.533193 2.584748 3.138279 0.000000 7.008992 7.361685 7.857998 2.181206 2.806339 1.110426 4.249833 2.179726 5.243836 2.809608 8.099874 4.247671 8.720707 2.538608 3.096612 3.130436 2.578213 1.776604 0.000000 3.054168 3.645439 5.225479 2.792096 2.183202 4.239310 1.108544 5.258462 2.178793 6.670954 4.732158 7.793239 5.585888 2.561117 3.104449 3.097127 2.550264 4.777937 4.441450 0.000000 2.921807 2.678881 4.120148 2.813555 2.184630 4.251170 1.107515 5.281868 2.157692 6.688209 4.475022 7.818461 4.836879 3.146378 2.576969 2.524748 3.103504 4.438093 4.788663 1.784237 0.000000 8.012341 7.745101 8.678786 2.809929 4.253683 2.181009 5.268157 1.110155 6.653265 2.179758 9.429132 2.803739 9.732045 3.128621 2.586496 4.449544 4.786326 2.535609 3.095965 5.433031 5.163447 0.000000 8.053997 8.126396 9.236942 2.809769 4.249939 2.181324 5.267799 1.110319 6.648831 2.179646 9.536647 2.800468 10.107093 2.577712 3.139371 4.786814 4.439140 3.096240 2.536136 5.138764 5.466709 1.775975 0.000000 2.457236 2.966042 2.641180 4.269401 2.823260 5.295805 2.207915 6.706547 1.104228 7.841288 2.813022 9.219609 3.273385 4.799415 4.466387 2.599854 3.135549 5.184527 5.465541 3.118942 2.551625 6.839505 7.054323 0.000000 2.474377 3.767425 4.128524 4.331417 2.914319 5.394235 2.214674 6.782998 1.104957 7.939304 3.099093 9.300889 4.228569 4.489233 4.847766 3.270996 2.707372 5.599898 5.283858 2.525481 3.103077 7.128477 6.882518 1.819890 0.000000 9.465332 9.371545 9.703775 4.250815 5.280336 2.809609 6.681559 2.178379 7.789091 1.109211 10.549763 2.181996 10.840829 4.782812 4.444501 5.166116 5.460596 2.581382 3.132923 7.024320 6.807142 2.532269 3.093505 7.765829 8.079803 0.000000 9.497915 9.686662 10.202402 4.248664 5.274107 2.806909 6.678691 2.178461 7.782031 1.109384 10.642485 2.181790 11.175187 4.440990 4.786017 5.455442 5.155305 3.129903 2.577110 6.797347 7.037763 3.093645 2.534520 7.951925 7.860171 1.774876 0.000000 2.495472 3.602443 2.766000 6.527267 5.051333 7.579071 4.180019 9.010939 2.661214 10.135774 1.102011 11.534493 2.205445 6.856187 6.792722 4.970733 5.054692 7.530570 7.578564 4.689354 4.570369 9.211055 9.249778 2.440175 2.584174 10.098969 10.130423 0.000000 2.505092 3.570277 3.450221 7.631344 6.287457 8.866815 5.091569 10.197734 3.742060 11.448906 1.103459 12.766049 2.223565 7.793429 7.784648 6.373144 6.381907 8.932602 8.932546 5.342927 5.312308 10.318431 10.317647 3.829896 3.743683 11.499111 11.495067 1.817203 0.000000 10.647398 10.635706 11.624883 5.311848 6.716359 4.281270 7.842338 2.841305 9.195391 2.198008 12.087108 1.106521 12.591127 5.190061 5.498274 7.070781 6.834615 4.813015 4.468577 7.751103 7.982727 3.164801 2.612355 9.509289 9.407373 3.108283 2.548632 11.755436 12.897636 0.000000 10.621508 10.351364 11.189884 5.316691 6.723933 4.285218 7.847998 2.844051 9.204262 2.198250 12.007941 1.106452 12.296403 5.490568 5.205520 6.850941 7.071309 4.475200 4.814028 7.955536 7.782452 2.619035 3.163847 9.355859 9.595339 2.547373 3.108288 11.730720 12.904244 1.785552 0.000000 11.495547 11.426996 12.059965 6.096660 7.358058 4.780514 8.659352 3.539650 9.902676 2.204676 12.755785 1.105585 13.143097 6.259246 6.268857 7.466381 7.459140 4.939617 4.935883 8.765925 8.788056 3.820571 3.816889 10.036490 10.129163 2.531292 2.529245 12.339950 13.644693 1.787369 1.787069 0.000000 3.065043 2.738273 2.127130 7.809221 6.620353 9.059189 5.426692 10.292593 4.371990 11.563931 2.177909 12.811337 1.109039 8.178940 7.627243 6.441569 7.085458 8.933267 9.402330 5.951264 5.150493 10.161161 10.574985 4.068334 4.948512 11.464503 11.829657 3.111256 2.510957 13.075679 12.747420 13.707132 0.000000 3.841440 3.968918 2.075984 8.150786 6.777799 9.206225 5.865083 10.580996 4.549485 11.704077 2.168102 13.067047 1.105137 8.638317 8.131676 6.429576 7.058206 8.957326 9.411126 6.533225 5.820536 10.573041 10.959442 3.969839 4.896337 11.508617 11.860700 2.527671 2.610846 13.409129 13.099464 13.872462 1.797572 0.000000 2.659240 1.791793 1.017073 5.890878 4.794966 7.053831 3.821714 8.257277 3.099245 9.483218 2.709278 10.720433 1.964448 6.434157 5.618996 4.458362 5.449659 6.832786 7.511588 4.616524 3.372029 8.071593 8.652871 2.551757 4.011612 9.318884 9.823477 3.173358 3.660670 11.063635 10.618444 11.594205 2.253018 2.867667 0.000000 C10H22O2S 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 0 184.17079999999993 AuxInfo=1/0/N:12,10,8,6,4,5,7,13,9,11,3,2,1/CRV:12.1,13.3/rA:35S3O1OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s6;s1s7;s8;s1;s10;s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9931813 0.1494406 0.1471437 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= 8001 NPrTT= 38564 LenC2= 6637 LenP2D= 20752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.57D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -941.354049821626 -940.601796672592 0.752253149035 -941.324843561409 -0.723046888818 -941.536947028649 -0.212103467239 -941.876493057617 -0.339546028968 -941.883427503579 -0.006934445962 -941.896709180295 -0.013281676716 -941.896953291638 -0.000244111342 -941.896985605507 -0.000032313870 -941.896987090368 -0.000001484860 -941.896813834989 0.000173255379 -941.896813798012 0.000000036977 -941.896813843225 -0.000000045213 -941.896813969543 -0.000000126318 -941.896813979059 -0.000000009516 -941.896813979372 -0.000000000312 -941.896813979372 0.000000000000 -941.896813979379 -0.000000000008 -941.896813979 18 9.379270850336e+02 -4.002923551836e+03 1.227886008728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 402653184 MDV= 263863170 LenX= 263863170 LenY= 263829605 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= 16653 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743947. 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= 16653 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= 7.12D-15 1.00D-09 XBig12= 1.85D+02 5.30D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.12D-15 1.00D-09 XBig12= 9.67D+01 2.49D+00. 105 vectors produced by pass 2 Test12= 7.12D-15 1.00D-09 XBig12= 3.11D-01 8.17D-02. 104 vectors produced by pass 3 Test12= 7.12D-15 1.00D-09 XBig12= 4.00D-05 5.07D-04. 44 vectors produced by pass 4 Test12= 7.12D-15 1.00D-09 XBig12= 1.36D-09 4.26D-06. 3 vectors produced by pass 5 Test12= 7.12D-15 1.00D-09 XBig12= 7.05D-14 4.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.660 -3.215 113.090 3.123 -0.292 121.647 239.313 -3.139 199.754 4.954 4.436 251.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.100S Sat Sep 2 18:08:53 2017 -88.18774 -18.73447 -18.73308 -9.94892 -9.94225 -9.93907 -9.90671 -9.89987 -9.89192 -9.88858 -9.88772 -9.88616 -9.87872 -7.78452 -5.80530 -5.80315 -5.79719 -0.91079 -0.87061 -0.74594 -0.72611 -0.71144 -0.68512 -0.64984 -0.61460 -0.57518 -0.54852 -0.53697 -0.51923 -0.51096 -0.45180 -0.44355 -0.42338 -0.41637 -0.40840 -0.39541 -0.38799 -0.37890 -0.37347 -0.35875 -0.35642 -0.35061 -0.34116 -0.32465 -0.31962 -0.31806 -0.30643 -0.29583 -0.29501 -0.28142 -0.28057 -0.27334 -0.27167 -0.26589 -0.20847 -0.20636 -0.18827 -0.03934 -0.03413 -0.01954 0.07461 0.07862 0.08761 0.09014 0.09752 0.10557 0.11026 0.11520 0.12641 0.13623 0.14822 0.15009 0.15357 0.15582 0.16222 0.16454 0.16945 0.17529 0.17944 0.18094 0.18988 0.19306 0.19542 0.20189 0.20718 0.21405 0.21608 0.22895 0.23665 0.23937 0.24828 0.26063 0.27086 0.27909 0.28379 0.29185 0.29916 0.30077 0.30557 0.31259 0.31652 0.32764 0.33763 0.34803 0.35565 0.36336 0.37144 0.38540 0.40145 0.40908 0.41950 0.44392 0.45523 0.47073 0.47503 0.48578 0.49584 0.51303 0.53301 0.54223 0.55228 0.59276 0.63085 0.65004 0.69957 0.72496 0.74916 0.76064 0.80412 0.83795 0.84241 0.85117 0.88409 0.89521 0.91922 0.94228 0.96041 0.96975 0.98070 0.98438 1.00865 1.01037 1.01495 1.02397 1.05560 1.08441 1.08566 1.10104 1.10642 1.12067 1.12981 1.13997 1.14601 1.16643 1.17057 1.17791 1.18642 1.22187 1.24216 1.25891 1.31011 1.40492 1.45549 1.52662 1.68416 5.07995 5.12470 5.18172 7.41464 22.46186 22.47758 22.54075 22.57760 22.59563 22.61594 22.64276 22.66393 22.67650 22.68584 41.43228 41.52383 191.65892 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 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 H H H 0.635634 -0.630995 -0.464147 -0.378445 -0.371481 -0.372356 -0.321404 -0.353047 -0.715727 -0.356309 -0.607133 -0.695694 -0.302654 0.192021 0.201423 0.204645 0.190685 0.193001 0.188168 0.205260 0.245212 0.190794 0.187503 0.314710 0.253202 0.196164 0.194003 0.273770 0.249954 0.209426 0.210890 0.215730 0.223088 0.225174 0.368936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.635634 -0.630995 -0.095211 0.014999 0.023850 0.008812 0.129068 0.025250 -0.147815 0.033857 -0.083409 -0.059648 0.145608 0.00000 2.20451561e-01 -9.64084739e-01 -1.55818672e+00 1.86659547e+02 -3.21487868e+00 1.13090050e+02 3.12285019e+00 -2.92322090e-01 1.21647379e+02 -5.0823 -0.0017 -0.0014 -0.0010 6.6856 16.8481 24.0890 40.3168 46.7368 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 22.5248 40.1655 46.7306 48.7237 80.8584 94.9764 107.3395 128.5858 140.2817 154.6264 170.1621 186.2282 217.3385 229.7738 266.1759 282.7612 304.0321 325.0108 355.6620 431.1401 462.3580 489.6086 525.3698 615.2443 725.7979 731.2544 735.2798 759.3357 794.6317 823.9367 850.7557 874.3993 888.7462 912.7538 932.3157 982.7731 992.1288 1004.1221 1011.5937 1017.3639 1040.3371 1071.4085 1075.4546 1077.6512 1080.2530 1119.3743 1144.8384 1176.2633 1186.9929 1211.8270 1222.4298 1241.0583 1259.1698 1260.0399 1281.0975 1283.3167 1287.9811 1295.9134 1302.1076 1318.4839 1344.1237 1354.4304 1356.0608 1356.7070 1389.8466 1406.6784 1428.1747 1432.8198 1451.3756 1462.0773 1462.4978 1467.3035 1471.6106 1477.4271 1478.4306 1485.2171 1488.9521 2950.9883 2953.8278 2957.8525 2963.9722 2968.3180 2971.9634 2980.1617 2980.8872 2986.6730 2996.7062 3007.5733 3008.2220 3024.0528 3029.8561 3037.6450 3050.6211 3051.6597 3068.5453 3071.0525 3099.2673 3114.4071 3120.4751 4.4952 4.2061 3.9243 1.7281 3.7965 1.5962 3.3966 2.8080 1.7572 2.2286 4.3034 2.9732 2.6758 1.1213 6.6381 3.7211 3.1785 6.8595 4.0292 3.1826 3.6345 3.7974 3.4099 4.8913 1.0664 10.6129 1.0847 1.1207 1.1811 1.7630 1.1952 1.1751 1.8919 1.8357 1.2579 2.0050 2.4885 1.1849 4.1266 3.6151 3.3401 2.8533 2.3746 1.1900 2.1281 2.5711 1.2560 1.2389 1.7784 1.2426 1.4427 1.2435 1.2132 1.2712 1.2815 1.0279 1.1688 1.0787 1.1110 1.3388 1.4329 1.5459 1.6618 1.2268 1.2172 1.1110 1.1557 1.1059 1.0652 1.0722 1.0744 1.0680 1.0768 1.0423 1.0789 1.0877 1.0943 1.0588 1.0589 1.0591 1.0594 1.0589 1.0365 1.0606 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