Gaussian 09 GINC-KIMIK2035 CBGUSER 000268111 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28988.inp" -scrdir="/scratch/" chk=000268111.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268111 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 8 34 6 11 12 7 8 16 6 17 18 19 20 9 10 21 22 13 23 14 24 25 26 27 28 29 30 15 31 15 32 33 1.8303 1.8174 1.4343 0.9766 1.503 1.4935 1.4928 1.4984 1.5311 1.1224 1.5291 1.1062 1.1093 1.1119 1.113 1.408 1.402 1.1075 1.1083 1.3952 1.0898 1.3988 1.0922 1.1024 1.1002 1.1014 1.1021 1.0995 1.102 1.3998 1.0888 1.3966 1.0891 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 6 6 11 1 1 1 7 7 8 1 1 1 6 6 17 3 3 3 5 5 19 4 4 9 2 2 2 4 4 21 7 7 13 7 7 14 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 10 10 15 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 34 11 12 12 7 8 16 8 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 4 21 22 21 22 22 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 15 32 32 14 33 33 105.165 111.0617 110.7776 110.9999 110.3013 109.395 106.6614 104.728 117.0004 109.2123 109.1306 109.2427 111.4383 107.5922 111.4496 110.8684 106.1567 107.0876 110.033 112.8545 109.8148 110.9271 106.1356 118.5257 122.2695 119.2046 112.2847 108.3822 102.2136 111.207 113.2771 109.0228 120.3009 120.047 119.65 120.2489 120.2196 119.5062 109.4166 114.8764 108.7366 107.7394 107.3272 108.488 108.9136 115.0247 108.9392 108.1996 106.892 108.5718 120.228 119.8615 119.9102 120.3313 119.6203 120.0467 119.6778 120.0839 120.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 34 34 34 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 8 8 16 16 1 1 1 7 7 7 16 16 16 1 1 1 17 17 17 18 18 18 4 4 10 10 4 4 9 9 7 7 23 23 7 7 24 24 9 9 31 31 10 10 32 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 5 5 5 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 16 6 17 18 4 21 22 5 19 20 5 19 20 25 26 27 25 26 27 28 29 30 28 29 30 9 10 9 10 9 10 2 21 22 2 21 22 2 21 22 3 19 20 3 19 20 3 19 20 13 23 13 23 14 24 14 24 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 49.9396 -77.4886 166.8929 -101.7559 21.8297 137.8135 51.7609 -71.4789 173.4745 -89.4635 151.2248 32.8855 147.6391 28.3274 -90.0119 54.9064 -66.3951 171.8439 178.2077 56.9062 -64.8547 -178.116 60.2619 -61.8649 58.7121 -62.91 174.9632 68.4998 -111.3295 -170.1321 10.0387 -45.5861 134.5847 174.7556 -63.6043 59.5927 51.9679 173.6079 -63.195 -72.6194 49.0206 172.2177 177.2127 -63.3351 53.6686 53.6339 173.086 -69.9102 -64.3839 55.0683 172.072 -178.8974 0.5773 0.9373 -179.5881 178.8378 -3.0003 -0.9904 177.1715 -0.2207 179.9375 -179.6974 0.4608 0.3295 179.866 -177.8455 1.691 -0.4498 -179.9684 179.3919 -0.1268 0.3965 179.9144 -179.1381 0.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8206 LenP2D= 26754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.40D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00401 0.00443 0.00467 0.00502 0.00696 0.00873 0.01114 0.01155 0.01653 0.01780 0.02009 0.02091 0.02102 0.02109 0.02118 0.02120 0.02127 0.02158 0.04288 0.04655 0.04764 0.04953 0.05302 0.05424 0.05687 0.06034 0.06838 0.06878 0.07233 0.07279 0.08753 0.08895 0.11446 0.11956 0.12822 0.13507 0.14155 0.14873 0.15368 0.15992 0.15995 0.15999 0.16000 0.16003 0.16024 0.16041 0.16105 0.16219 0.16347 0.17284 0.18293 0.18763 0.19843 0.21081 0.21170 0.22001 0.22039 0.22529 0.23654 0.23834 0.24538 0.25630 0.28899 0.29625 0.30488 0.31360 0.32187 0.32352 0.32441 0.32739 0.32788 0.32856 0.33005 0.33138 0.33353 0.33422 0.33492 0.33522 0.33674 0.33812 0.34549 0.34614 0.34849 0.34930 0.34979 0.35099 0.35781 0.41116 0.41526 0.41844 0.45153 0.45787 0.45960 0.47953 0.51697 RFO step: Lambda=-1.41027954D-07. 1 2 3 0.00285297 0.00000448 0.00000000 0.00000243 0.00000035 0.00000035 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 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 3.66428 3.58729 2.78300 1.87180 2.80247 2.79380 2.79237 2.86866 2.91444 2.09375 2.91125 2.08328 2.08229 2.09010 2.11263 2.68552 2.68057 2.09424 2.08447 2.66489 2.07320 2.67286 2.06725 2.08490 2.11595 2.08774 2.08849 2.11631 2.08717 2.67573 2.07102 2.66963 2.07111 2.07084 1.78575 1.90731 1.97532 1.96068 1.94936 1.96214 1.87103 1.74654 2.04240 1.90645 1.91191 1.94021 1.87817 1.86080 1.95535 1.92902 1.89687 1.94845 1.88393 1.96318 1.89055 1.90680 1.86769 2.08064 2.13395 2.06859 1.98448 1.94107 1.82145 1.89452 1.93858 1.88082 2.11195 2.07859 2.09253 2.10419 2.09394 2.08419 1.92935 1.97115 1.91008 1.88104 1.87885 1.89068 1.91248 1.98032 1.91605 1.88218 1.88417 1.88598 2.09497 2.09231 2.09590 2.10169 2.08765 2.09374 2.08488 2.09875 2.09952 0.84649 -1.42171 2.86751 -1.81973 0.32743 2.35991 1.01362 -1.13127 3.12863 -1.28262 2.92468 0.86821 2.77298 0.69709 -1.35937 1.02504 -1.08398 3.09153 -3.02466 1.14950 -0.95817 -3.04783 1.13071 -0.98138 0.99407 -1.11059 3.06052 1.24922 -1.88742 -2.85719 0.28935 -0.67303 2.47352 -3.12190 -0.95169 1.11310 0.93934 3.10955 -1.10885 -1.24209 0.92812 2.99290 -3.04482 -0.97286 1.05583 1.13620 -3.07503 -1.04633 -0.98203 1.08993 3.11863 -3.12994 -0.00450 0.00689 3.13233 3.12221 -0.06417 -0.01446 3.08234 0.00497 -3.13810 -3.12034 0.01977 0.01028 3.13621 -3.08677 0.03916 -0.00933 -3.14157 3.13374 0.00150 0.00179 3.13402 -3.12409 0.00814 0.00001 0.00007 -0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00004 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 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 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00002 -0.00004 -0.00006 -0.00012 -0.00012 0.00001 -0.00009 -0.00002 0.00006 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00025 0.00007 0.00003 0.00045 0.00012 0.00002 0.00013 0.00007 -0.00004 -0.00008 -0.00008 -0.00005 0.00010 0.00010 -0.00009 -0.00001 -0.00004 -0.00009 0.00020 0.00007 0.00003 -0.00011 -0.00010 0.00003 -0.00001 -0.00002 0.00000 0.00007 -0.00012 0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00013 -0.00010 0.00003 -0.00004 0.00005 0.00007 0.00009 -0.00008 -0.00011 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00159 0.00152 0.00154 0.00109 0.00101 0.00107 -0.00054 -0.00064 -0.00060 -0.00023 -0.00034 -0.00039 -0.00082 -0.00093 -0.00097 -0.00185 -0.00170 -0.00175 -0.00109 -0.00095 -0.00100 0.00047 0.00049 0.00041 -0.00006 -0.00003 -0.00011 -0.00037 -0.00067 -0.00020 -0.00051 -0.00042 -0.00072 -0.00127 -0.00116 -0.00113 -0.00138 -0.00127 -0.00124 -0.00117 -0.00105 -0.00102 -0.00036 -0.00015 -0.00031 -0.00039 -0.00019 -0.00034 -0.00027 -0.00007 -0.00022 -0.00006 -0.00005 0.00023 0.00025 0.00012 -0.00001 -0.00018 -0.00031 -0.00010 -0.00006 -0.00011 -0.00008 0.00000 -0.00002 0.00013 0.00011 -0.00009 0.00001 -0.00012 -0.00002 0.00014 0.00004 0.00015 0.00005 -0.00013 0.00024 -0.00003 0.00002 0.00021 0.00009 0.00003 -0.00003 0.00002 0.00005 -0.00003 0.00002 -0.00006 -0.00006 -0.00010 0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00007 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00030 0.00004 0.00005 -0.00022 -0.00016 -0.00009 0.00000 0.00017 -0.00001 0.00006 -0.00010 0.00032 -0.00014 -0.00041 0.00024 -0.00006 0.00001 -0.00014 -0.00025 0.00003 0.00007 0.00030 -0.00002 -0.00005 0.00006 -0.00002 -0.00012 0.00014 -0.00012 0.00013 -0.00005 0.00001 0.00003 -0.00009 0.00006 0.00000 0.00009 -0.00007 -0.00005 0.00022 -0.00015 -0.00003 0.00001 0.00000 -0.00016 -0.00003 -0.00010 0.00005 0.00020 0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00053 0.00061 0.00065 0.00005 0.00046 0.00019 -0.00067 -0.00086 -0.00088 -0.00124 -0.00109 -0.00093 -0.00087 -0.00072 -0.00056 0.00011 0.00004 0.00000 -0.00029 -0.00036 -0.00041 0.00043 0.00050 0.00051 0.00068 0.00075 0.00076 -0.00060 -0.00044 -0.00069 -0.00053 -0.00079 -0.00063 -0.00102 -0.00082 -0.00075 -0.00088 -0.00068 -0.00062 -0.00087 -0.00067 -0.00061 0.00055 0.00021 0.00039 0.00034 0.00000 0.00018 0.00021 -0.00013 0.00005 0.00007 -0.00010 -0.00009 -0.00025 -0.00007 0.00031 0.00008 0.00047 -0.00005 -0.00003 0.00012 0.00014 0.00005 0.00013 -0.00033 -0.00025 0.00019 0.00014 0.00017 0.00012 -0.00019 -0.00014 -0.00027 -0.00022 -0.00008 0.00031 -0.00001 -0.00002 0.00014 -0.00003 -0.00009 -0.00002 -0.00007 0.00003 0.00003 0.00001 -0.00006 -0.00005 -0.00013 0.00006 0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00008 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00012 0.00008 0.00023 -0.00003 -0.00007 0.00013 0.00024 -0.00005 -0.00002 -0.00018 0.00028 -0.00004 -0.00031 0.00015 -0.00007 -0.00003 -0.00023 -0.00005 0.00010 0.00010 0.00019 -0.00011 -0.00002 0.00005 -0.00004 -0.00012 0.00021 -0.00024 0.00017 -0.00003 0.00001 0.00003 -0.00007 0.00004 0.00002 0.00006 -0.00008 -0.00008 0.00023 -0.00002 -0.00013 0.00003 -0.00004 -0.00011 0.00004 -0.00001 -0.00003 0.00008 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00211 0.00213 0.00219 0.00113 0.00147 0.00126 -0.00121 -0.00151 -0.00148 -0.00147 -0.00143 -0.00132 -0.00169 -0.00165 -0.00153 -0.00173 -0.00167 -0.00176 -0.00138 -0.00131 -0.00140 0.00089 0.00099 0.00092 0.00062 0.00072 0.00065 -0.00097 -0.00112 -0.00089 -0.00104 -0.00120 -0.00135 -0.00229 -0.00197 -0.00188 -0.00226 -0.00195 -0.00185 -0.00204 -0.00172 -0.00162 0.00019 0.00006 0.00008 -0.00005 -0.00019 -0.00016 -0.00006 -0.00020 -0.00017 0.00001 -0.00015 0.00015 -0.00001 0.00005 0.00031 -0.00010 0.00016 -0.00015 -0.00010 0.00001 0.00006 0.00005 0.00012 -0.00021 -0.00014 0.00011 0.00016 0.00005 0.00010 -0.00005 -0.00011 -0.00012 -0.00017 3.66419 3.58759 2.78300 1.87179 2.80261 2.79377 2.79229 2.86864 2.91437 2.09378 2.91128 2.08329 2.08222 2.09005 2.11250 2.68558 2.68058 2.09420 2.08445 2.66494 2.07319 2.67294 2.06727 2.08491 2.11590 2.08774 2.08849 2.11625 2.08720 2.67576 2.07101 2.66965 2.07111 2.07084 1.78570 1.90743 1.97539 1.96091 1.94933 1.96207 1.87116 1.74678 2.04235 1.90643 1.91172 1.94049 1.87813 1.86050 1.95550 1.92894 1.89684 1.94821 1.88388 1.96328 1.89065 1.90699 1.86758 2.08062 2.13400 2.06855 1.98436 1.94127 1.82121 1.89469 1.93855 1.88083 2.11198 2.07851 2.09258 2.10422 2.09401 2.08411 1.92927 1.97138 1.91006 1.88091 1.87889 1.89064 1.91237 1.98036 1.91604 1.88215 1.88425 1.88602 2.09497 2.09233 2.09589 2.10168 2.08768 2.09372 2.08488 2.09875 2.09951 0.84860 -1.41958 2.86970 -1.81860 0.32889 2.36116 1.01241 -1.13278 3.12715 -1.28409 2.92325 0.86690 2.77129 0.69544 -1.36091 1.02331 -1.08565 3.08977 -3.02604 1.14819 -0.95958 -3.04694 1.13170 -0.98046 0.99469 -1.10986 3.06117 1.24826 -1.88853 -2.85809 0.28831 -0.67423 2.47217 -3.12419 -0.95366 1.11122 0.93707 3.10760 -1.11070 -1.24413 0.92640 2.99128 -3.04463 -0.97281 1.05592 1.13615 -3.07521 -1.04649 -0.98209 1.08973 3.11846 -3.12993 -0.00465 0.00704 3.13232 3.12226 -0.06387 -0.01456 3.08250 0.00482 -3.13819 -3.12034 0.01984 0.01033 3.13632 -3.08698 0.03902 -0.00923 -3.14141 3.13379 0.00160 0.00173 3.13391 -3.12421 0.00797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.009652 0.002853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.031213e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 8 34 6 11 12 7 8 16 6 17 18 19 20 9 10 21 22 13 23 14 24 25 26 27 28 29 30 15 31 15 32 33 1.9391 1.8983 1.4727 0.9905 1.483 1.4784 1.4777 1.518 1.5423 1.108 1.5406 1.1024 1.1019 1.106 1.118 1.4211 1.4185 1.1082 1.1031 1.4102 1.0971 1.4144 1.0939 1.1033 1.1197 1.1048 1.1052 1.1199 1.1045 1.4159 1.0959 1.4127 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 4 8 6 6 11 1 1 1 7 7 8 1 1 1 6 6 17 3 3 3 5 5 19 4 4 9 2 2 2 4 4 21 7 7 13 7 7 14 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 10 10 15 13 13 14 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 34 11 12 12 7 8 16 8 16 16 6 17 18 17 18 18 5 19 20 19 20 20 9 10 10 4 21 22 21 22 22 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 15 32 32 14 33 33 102.3159 109.2808 113.1773 112.3386 111.69 112.4224 107.2019 100.0693 117.0207 109.2314 109.5442 111.1661 107.6115 106.6163 112.0334 110.5245 108.6828 111.6377 107.9414 112.4819 108.3206 109.2515 107.0108 119.2117 122.2665 118.5212 113.7024 111.215 104.3616 108.5479 111.0724 107.7631 121.0059 119.0944 119.8932 120.5614 119.9742 119.4151 110.5437 112.9384 109.4395 107.7757 107.6503 108.3278 109.5773 113.4639 109.7815 107.841 107.9548 108.0587 120.0331 119.8806 120.0862 120.4177 119.6135 119.9627 119.4548 120.2493 120.2937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 4 4 4 34 34 34 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 8 8 16 16 1 1 1 7 7 7 16 16 16 1 1 1 17 17 17 18 18 18 4 4 10 10 4 4 9 9 7 7 23 23 7 7 24 24 9 9 31 31 10 10 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 5 5 5 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 16 6 17 18 4 21 22 5 19 20 5 19 20 25 26 27 25 26 27 28 29 30 28 29 30 9 10 9 10 9 10 2 21 22 2 21 22 2 21 22 3 19 20 3 19 20 3 19 20 13 23 13 23 14 24 14 24 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 48.5001 -81.4581 164.2962 -104.263 18.7602 135.2127 58.076 -64.8171 179.2571 -73.4886 167.5716 49.745 158.8802 39.9403 -77.8862 58.7306 -62.1077 177.1314 -173.3001 65.8616 -54.8993 -174.6277 64.7847 -56.2289 56.9557 -63.6318 175.3546 71.5753 -108.141 -163.7051 16.5786 -38.5616 141.7221 -178.8717 -54.5276 63.7757 53.82 178.164 -63.5326 -71.1666 53.1774 171.4808 -174.4553 -55.741 60.4948 65.0997 -176.186 -59.9501 -56.266 62.4483 178.6842 -179.3322 -0.2576 0.3948 179.4694 178.8896 -3.6769 -0.8286 176.605 0.2848 -179.7998 -178.7824 1.133 0.5888 179.6914 -176.859 2.2436 -0.5348 -179.9987 179.55 0.0861 0.1023 179.566 -178.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.19949999999994 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.028643 0.000000 4.066430 6.520912 0.000000 1.830328 2.463146 4.929810 0.000000 1.817390 4.626512 2.438823 2.897135 0.000000 2.733675 5.712057 1.502980 3.753044 1.529146 0.000000 2.723370 2.991996 4.471220 1.498388 3.121218 3.470568 0.000000 2.702106 1.434315 5.562109 1.531104 3.412815 4.635956 2.583129 0.000000 3.265898 4.266719 4.668529 2.498532 3.757065 3.572698 1.408003 3.863960 0.000000 3.744872 2.954558 4.491917 2.540428 3.568843 3.922598 1.401960 2.955831 2.423690 0.000000 4.741769 6.289121 1.493503 5.077262 3.195133 2.466188 4.262646 5.623410 4.509425 3.866423 0.000000 5.149992 7.948172 1.492815 6.184640 3.702237 2.468919 5.682805 6.956655 5.595482 5.797863 2.450743 0.000000 4.509889 5.210276 4.860382 3.788139 4.613355 4.083769 2.431321 5.010317 1.395194 2.796130 4.380749 5.611062 0.000000 4.868630 4.208772 4.690152 3.817693 4.462372 4.391945 2.428555 4.352573 2.793772 1.398788 3.714881 5.810826 2.417872 0.000000 5.185768 5.192210 4.868661 4.308083 4.918766 4.465038 2.810343 5.211723 2.423354 2.424928 3.987279 5.716299 1.399847 1.396622 0.000000 2.377892 2.830640 5.856681 1.122378 3.831178 4.558185 2.147494 2.174943 2.696432 3.337233 6.054663 7.007850 4.047082 4.500490 4.788083 0.000000 2.448674 4.035748 2.647976 2.845468 1.106150 2.190647 2.880284 3.021609 3.809442 2.908596 2.906969 4.104000 4.550990 3.831174 4.561427 3.931588 0.000000 2.398351 5.270683 2.729162 3.732547 1.109296 2.185710 4.176222 3.977143 4.843934 4.567002 3.738353 3.831168 5.712123 5.480605 5.993885 4.615030 1.771156 0.000000 2.949997 6.480428 2.154105 4.313982 2.174227 1.111883 4.223942 5.297058 4.114744 4.891213 3.379937 2.514222 4.682583 5.375867 5.282778 4.944576 3.103396 2.494491 0.000000 2.879279 5.484731 2.190274 3.462725 2.189295 1.113048 2.832138 4.579156 2.626760 3.367382 2.583231 3.016131 3.003606 3.666519 3.506039 4.163461 2.615336 3.111407 1.778492 0.000000 2.926689 2.070210 6.252790 2.190367 3.921531 5.252603 3.522909 1.107522 4.672094 4.051903 6.500379 7.599905 5.920448 5.448133 6.248329 2.458153 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1.107965 3.868448 4.646713 2.154066 2.179314 2.691131 3.387336 6.276419 7.058881 4.068107 4.560715 4.838478 0.000000 2.466837 4.206552 2.830762 2.814564 1.102425 2.205212 2.856227 3.095939 3.826065 2.866680 2.890749 4.262853 4.593631 3.824263 4.594261 3.864399 0.000000 2.452362 5.439954 2.739452 3.800564 1.101900 2.185838 4.269447 4.079985 5.021063 4.596117 3.508944 3.976731 5.906918 5.544109 6.137960 4.640603 1.791024 0.000000 2.960959 6.669160 2.105504 4.385781 2.160523 1.106032 4.365304 5.400839 4.360551 5.001104 3.396228 2.541609 4.981617 5.543893 5.539632 4.944595 3.096164 2.517669 0.000000 3.023133 5.755673 2.171885 3.619796 2.181493 1.117957 3.040919 4.751683 2.942572 3.505362 2.704017 2.907573 3.335028 3.831945 3.759968 4.282398 2.544252 3.102582 1.787908 0.000000 2.892815 2.139675 6.392028 2.166579 3.945431 5.308726 3.528767 1.108224 4.682835 4.089393 6.579465 7.709827 5.952932 5.499883 6.299444 2.451790 3.710860 4.252921 5.723676 5.385923 0.000000 3.019475 2.047302 5.305518 2.195129 3.149944 4.505086 2.925161 1.103054 4.311276 2.915812 5.186595 6.728247 5.331796 4.281551 5.324364 3.099864 2.474770 3.546603 5.213371 4.593462 1.786272 0.000000 3.331761 4.770218 5.392428 2.720217 4.198195 4.090906 2.177017 4.219753 1.097090 3.433481 5.673654 6.056570 2.175866 3.913468 3.441556 2.503960 4.342479 5.218190 4.313916 3.242418 4.794111 4.791759 0.000000 4.101292 2.618808 5.083929 2.796611 3.754026 4.505918 2.181603 2.631195 3.436297 1.093944 4.458126 6.399265 3.918081 2.171898 3.438471 3.717286 2.794352 4.532515 5.465747 4.166465 3.719155 2.274108 4.342932 0.000000 4.540764 5.862960 2.132538 4.783247 2.793291 2.731785 4.226876 5.070176 4.895407 3.653022 1.103282 3.403896 5.058997 3.857239 4.584245 5.829183 2.228561 3.163802 3.770846 3.001282 5.824076 4.300204 5.628835 3.639720 0.000000 5.137190 6.703759 2.174813 5.307620 3.629726 2.801619 4.359849 6.002637 4.508373 3.899464 1.119711 2.801203 4.242226 3.574141 3.764744 6.200879 3.343333 4.265935 3.726841 2.567413 6.844854 5.472886 5.239049 4.330662 1.795904 0.000000 5.880355 7.627994 2.119771 6.376017 4.057592 3.418307 5.720010 6.807900 6.094051 5.201375 1.104782 2.654854 5.999871 5.077929 5.500544 7.360502 3.830659 4.244573 4.211341 3.742313 7.522200 6.061603 6.759702 5.326426 1.782393 1.803406 0.000000 6.194047 9.025389 2.121163 7.221071 4.580943 3.409699 6.721063 7.962775 6.743490 6.661697 2.672917 1.105183 6.710109 6.616751 6.641894 8.025302 4.925463 4.617966 3.569029 3.897554 8.502688 7.394293 7.086750 7.006839 3.656614 3.137158 2.402036 0.000000 5.573856 8.450920 2.180708 6.435519 4.302153 2.814711 5.757678 7.455396 5.458519 5.889873 2.791003 1.119905 5.298166 5.730854 5.435792 7.096195 4.704258 4.715753 2.914660 2.828157 8.064099 7.101036 5.721638 6.487988 3.822273 2.683724 3.087713 1.798338 0.000000 5.209825 8.666442 2.123219 6.542900 3.966171 2.685066 6.273391 7.456309 6.166439 6.591843 3.400460 1.104485 6.382534 6.785185 6.686773 7.182583 4.669741 3.996034 2.296530 3.283233 7.843784 7.073612 6.245192 7.033957 4.233768 3.817715 3.651835 1.787147 1.800262 0.000000 5.429265 6.257257 5.819392 4.709997 5.589053 4.983731 3.453724 6.025451 2.174775 3.921029 5.695746 6.171950 1.095935 3.438161 2.182147 4.770908 5.514521 6.674071 5.390760 3.871774 6.851246 6.358629 2.503034 5.013848 5.890442 4.841602 6.622021 7.047297 5.465408 6.636517 0.000000 5.903809 4.836530 5.468473 4.745549 5.214953 5.274686 3.448921 5.036553 3.912381 2.175725 4.414128 6.442708 3.437847 1.095983 2.177950 5.506225 4.351273 6.101134 6.298414 4.624071 6.140719 4.741238 5.009415 2.493545 3.961928 3.770101 5.076391 6.897099 6.201447 7.320642 4.346754 0.000000 6.435666 6.296724 5.840708 5.464306 5.999124 5.503995 3.946789 6.342139 3.441972 3.447058 5.090190 6.347244 2.183818 2.181382 1.095841 5.911860 5.515233 7.034888 6.285360 4.511911 7.380440 6.346533 4.348033 4.342571 5.153840 4.080948 5.801127 6.932758 5.702194 7.150431 2.517377 2.512870 0.000000 4.466376 0.990515 7.550784 2.706862 5.418539 6.480259 3.303969 2.028130 4.312428 3.609178 7.391622 8.829303 5.319348 4.771550 5.519790 2.661840 4.903595 6.064636 7.066588 6.151260 2.441922 2.883206 4.618856 3.349480 6.633857 7.318023 8.370885 9.640150 8.922949 9.160260 6.200881 5.345752 6.503435 0.000000 0.6067860 0.3847492 0.2943503 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 43149 LenC2= 8146 LenP2D= 26310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -995.482182071710 -995.550202200328 -0.068020128618 -995.755590271958 -0.205388071630 -995.764905644063 -0.009315372105 -995.773953121164 -0.009047477101 -995.774574885700 -0.000621764536 -995.774626122948 -0.000051237248 -995.774633452317 -0.000007329370 -995.774561641789 0.000071810529 -995.774562013993 -0.000000372204 -995.774561925986 0.000000088007 -995.774562269656 -0.000000343670 -995.774562278233 -0.000000008577 -995.774562278408 -0.000000000175 -995.774562278457 -0.000000000049 -995.774562278474 -0.000000000017 -995.774562278 16 9.922468532852e+02 -4.656347716740e+03 1.508802435488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81384484e-01 -6.28893624e-01 4.72607654e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010870699 0.036155665 0.033984642 -0.017745198 -0.006764192 -0.020719817 -0.002512159 -0.013645552 0.015414763 -0.013344909 0.005878746 -0.004408749 0.010856559 -0.006281364 -0.013227187 0.010844933 -0.004442424 -0.007843330 -0.008464601 0.000866128 -0.000153195 0.000445627 0.004223762 -0.005230227 -0.002148330 0.001236393 0.004144933 0.000682205 0.004838486 -0.009878382 0.006756141 0.012483454 -0.008992221 0.004474891 0.010450195 -0.012038646 -0.000798953 -0.004983729 0.009568189 -0.000281359 -0.005322743 -0.008324743 -0.000643740 -0.010522944 -0.001135284 0.007435442 -0.001514374 -0.004879680 -0.000871579 -0.000604249 0.002691114 -0.002787890 -0.003416838 0.002329568 -0.000123028 -0.000115208 -0.004670836 0.000927893 0.000140359 -0.001948759 0.007734277 0.000050387 0.004636096 0.003756605 0.001879126 0.007186754 0.000855519 0.003338410 0.003338936 -0.000526351 0.000399254 -0.000100669 -0.000641175 -0.000205219 0.000113029 -0.002975098 -0.005540522 0.007916254 0.001708558 -0.001641635 -0.001653849 0.000946820 -0.001940376 -0.001442694 -0.005256231 -0.006754485 0.006612936 0.000443505 0.001138284 0.001848460 -0.000011689 -0.002589379 0.004266748 -0.000301201 -0.002403202 -0.004110242 -0.000388015 -0.005529756 -0.000184850 -0.008918171 0.001139540 0.006890938 0.036155665 0.007965365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.790204933041 -995.790329426039 -0.000124492998 -995.790328391584 0.000001034455 -995.790144638400 0.000183753184 -995.790144853918 -0.000000215518 -995.790145005513 -0.000000151595 -995.790145169416 -0.000000163904 -995.790145184078 -0.000000014662 -995.790145184615 -0.000000000537 -995.790145184681 -0.000000000066 -995.790145184687 -0.000000000006 -995.790145185 11 9.915571656946e+02 -4.591720309225e+03 1.476883046687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073694 -18.763554 -13.986498 -9.950773 -9.943440 -9.921328 -9.918074 -9.915354 -9.909278 -9.908962 -9.908314 -9.907667 -9.907297 -9.906302 -9.905101 -7.674134 -5.697607 -5.692901 -5.683119 -0.929336 -0.831363 -0.783808 -0.737991 -0.696194 -0.676743 -0.661510 -0.631794 -0.620544 -0.584246 -0.552189 -0.545468 -0.519300 -0.508342 -0.472913 -0.440644 -0.429234 -0.424542 -0.418969 -0.406665 -0.397648 -0.394787 -0.381253 -0.374245 -0.367362 -0.358950 -0.341942 -0.340653 -0.329933 -0.325736 -0.318172 -0.311703 -0.307955 -0.301564 -0.296368 -0.288086 -0.265585 -0.231723 -0.222719 -0.221634 -0.187972 -0.157672 -0.053236 -0.039609 0.004863 0.015235 0.051776 0.076002 0.083004 0.093253 0.097499 0.107613 0.111307 0.113514 0.126106 0.127207 0.133429 0.139963 0.143513 0.148382 0.151787 0.156742 0.161435 0.168611 0.177557 0.182885 0.187370 0.195160 0.196366 0.198910 0.212094 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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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97828 1.00793 1.07180 0.86920 1.78781 1.80364 1.80293 0.21300 0.21076 0.21081 0.55814 0.75773 0.74936 0.32672 0.77646 0.74774 1.13237 0.85948 0.94792 0.90768 0.95595 1.32831 1.14701 0.21576 0.52275 0.41219 1.15940 0.83096 0.83266 0.72260 0.99454 1.04308 0.97089 0.16053 0.22980 0.14036 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0.50863 0.21826 0.51458 0.26915 0.50952 0.27037 0.51299 0.26015 0.51617 0.26391 0.51525 0.24295 0.51611 0.21797 0.51543 0.26349 0.50766 0.29560 0.51327 0.26902 0.51324 0.26538 0.50900 0.30130 0.51382 0.25984 0.51604 0.25726 0.51604 0.25785 0.51586 0.25479 0.48946 0.17324 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.159314 -0.429419 -0.084827 -0.652264 -0.690772 -0.283790 0.536084 -0.335687 -0.378914 -0.368091 -0.609787 -0.616422 -0.234789 -0.254827 -0.240429 0.266648 0.261576 0.273102 0.216269 0.220106 0.226857 0.219920 0.241802 0.265920 0.221083 0.196746 0.217712 0.221373 0.189698 0.226346 0.226700 0.226108 0.229347 0.337306 0.00000 -1.25987486e-01 -5.92560470e-01 4.10033259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3202 -1.5061 1.0422 1.8593 -99.9803 -95.4509 -99.1188 -5.7444 -4.8366 2.0731 -1.7970 2.7324 -0.9355 -5.7444 -4.8366 2.0731 -70.0551 -81.9606 -8.9184 -41.8780 -16.9990 21.1212 -15.3703 -39.1779 -3.2354 -13.0314 -2808.0013 -1925.6337 -702.6540 69.8723 -56.9441 174.8679 30.2113 -112.0302 45.8950 -737.3759 -625.8207 -461.2207 66.4164 -71.5174 102.1355 0 -995.7901452 7.947E-9 2.541E-5 -1.3359945,2.0314968,-0.6955023,-4.2708188,-3.5958948,1.5413054 C01 [X(C12H19N1O1S1)] -0.1259875 -0.5925605 0.4100333 @ -0.000025164 0.000022590 0.000017503 0.000023967 -0.000025999 0.000011641 0.000068147 -0.000005077 -0.000034342 -0.000013292 -0.000016948 -0.000025641 0.000074039 -0.000076766 -0.000069406 -0.000068517 0.000035231 0.000030846 0.000034094 0.000059668 -0.000012782 0.000001649 0.000037094 0.000056620 -0.000009042 -0.000006348 0.000024340 -0.000032214 0.000035419 0.000040294 -0.000001179 -0.000027307 0.000054452 -0.000027242 -0.000023044 0.000012018 0.000006260 -0.000010262 0.000013782 -0.000005655 -0.000025879 -0.000022569 0.000008813 -0.000010544 0.000006881 -0.000039284 0.000012070 -0.000023926 -0.000010015 0.000023582 0.000005805 -0.000018105 -0.000000893 0.000017694 -0.000006669 -0.000013764 -0.000004394 0.000033578 0.000022164 0.000004246 -0.000001029 -0.000013677 -0.000022257 -0.000020203 -0.000005425 -0.000007413 -0.000001406 0.000007125 -0.000012245 0.000003229 -0.000010548 -0.000017952 -0.000009329 -0.000003235 0.000006165 0.000010082 0.000007339 -0.000031239 0.000004235 0.000001841 0.000003684 -0.000005578 0.000006682 -0.000004120 0.000016143 0.000022120 -0.000019781 -0.000003697 0.000017027 0.000012151 0.000003389 0.000002237 -0.000000925 0.000004715 -0.000009713 0.000008482 -0.000004053 0.000002094 0.000004556 0.000009332 -0.000028854 -0.000022167 206.19949999999994 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268111 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29681.inp" -scrdir="/scratch/" chk=000268111-Freq.chk nprocshared=4 mem=7GB #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 000268111 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000070 0.088975 0.029560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.656039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.4899622001 196 448 196 61 61 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 34 34 34 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 0 206.19949999999994 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.192349 0.000000 4.192898 6.938121 0.000000 1.939051 2.524568 5.141616 0.000000 1.898311 4.847433 2.501507 2.988946 0.000000 2.844088 5.990889 1.483003 3.901314 1.540569 0.000000 2.882682 3.077123 4.761362 1.518030 3.240939 3.678462 0.000000 2.811991 1.472702 5.843728 1.542254 3.555115 4.816771 2.609641 0.000000 3.472127 4.311144 5.006199 2.535682 3.936519 3.866109 1.421118 3.896001 0.000000 3.883313 3.117147 4.784616 2.572097 3.640125 4.081968 1.418497 3.003972 2.440652 0.000000 4.868504 6.697261 1.478415 5.312180 3.118315 2.472011 4.647818 5.845738 5.019882 4.240588 0.000000 5.257595 8.283043 1.477660 6.320285 3.794259 2.459384 5.849907 7.185732 5.792833 5.961864 2.446216 0.000000 4.730229 5.278734 5.259542 3.842159 4.806946 4.408726 2.464333 5.061011 1.410201 2.825124 5.025620 5.850944 0.000000 5.037514 4.361347 5.038573 3.866306 4.560967 4.590772 2.460286 4.412076 2.816459 1.414416 4.234611 6.007829 2.442919 0.000000 5.393904 5.305999 5.272309 4.368502 5.077389 4.743686 2.850951 5.274921 2.447917 2.453495 4.645231 5.954752 1.415937 1.412704 0.000000 2.395571 2.876477 5.996874 1.107965 3.868448 4.646712 2.154065 2.179314 2.691131 3.387335 6.276418 7.058881 4.068107 4.560715 4.838478 0.000000 2.466837 4.206553 2.830762 2.814564 1.102424 2.205212 2.856227 3.095939 3.826065 2.866681 2.890749 4.262853 4.593632 3.824264 4.594262 3.864399 0.000000 2.452362 5.439955 2.739453 3.800563 1.101900 2.185837 4.269446 4.079985 5.021063 4.596117 3.508944 3.976731 5.906918 5.544109 6.137960 4.640603 1.791024 0.000000 2.960959 6.669160 2.105504 4.385780 2.160522 1.106032 4.365304 5.400838 4.360550 5.001103 3.396228 2.541609 4.981617 5.543892 5.539632 4.944595 3.096163 2.517669 0.000000 3.023133 5.755673 2.171885 3.619796 2.181493 1.117957 3.040918 4.751683 2.942572 3.505362 2.704017 2.907573 3.335028 3.831944 3.759968 4.282398 2.544252 3.102582 1.787908 0.000000 2.892814 2.139675 6.392028 2.166578 3.945431 5.308725 3.528766 1.108223 4.682834 4.089392 6.579464 7.709827 5.952931 5.499883 6.299443 2.451789 3.710860 4.252921 5.723676 5.385923 0.000000 3.019475 2.047303 5.305518 2.195128 3.149943 4.505085 2.925160 1.103054 4.311275 2.915812 5.186594 6.728246 5.331796 4.281550 5.324363 3.099864 2.474769 3.546603 5.213371 4.593462 1.786273 0.000000 3.331761 4.770218 5.392428 2.720217 4.198194 4.090906 2.177017 4.219753 1.097091 3.433481 5.673654 6.056570 2.175866 3.913468 3.441556 2.503960 4.342479 5.218189 4.313915 3.242418 4.794110 4.791759 0.000000 4.101292 2.618808 5.083929 2.796611 3.754026 4.505917 2.181603 2.631195 3.436297 1.093944 4.458125 6.399265 3.918081 2.171898 3.438471 3.717285 2.794352 4.532515 5.465746 4.166465 3.719155 2.274107 4.342932 0.000000 4.540764 5.862960 2.132539 4.783247 2.793291 2.731785 4.226876 5.070176 4.895407 3.653022 1.103282 3.403896 5.058997 3.857240 4.584245 5.829183 2.228562 3.163803 3.770846 3.001282 5.824076 4.300204 5.628835 3.639720 0.000000 5.137190 6.703759 2.174813 5.307619 3.629725 2.801619 4.359848 6.002636 4.508372 3.899463 1.119710 2.801203 4.242226 3.574141 3.764744 6.200878 3.343333 4.265935 3.726840 2.567413 6.844853 5.472885 5.239048 4.330661 1.795904 0.000000 5.880355 7.627995 2.119771 6.376017 4.057592 3.418307 5.720010 6.807900 6.094051 5.201375 1.104782 2.654854 5.999872 5.077930 5.500545 7.360502 3.830659 4.244573 4.211341 3.742313 7.522200 6.061603 6.759702 5.326426 1.782393 1.803407 0.000000 6.194048 9.025390 2.121163 7.221071 4.580943 3.409700 6.721063 7.962776 6.743491 6.661697 2.672918 1.105184 6.710110 6.616751 6.641894 8.025302 4.925463 4.617967 3.569030 3.897555 8.502688 7.394293 7.086750 7.006839 3.656615 3.137159 2.402036 0.000000 5.573857 8.450920 2.180707 6.435519 4.302153 2.814712 5.757677 7.455396 5.458519 5.889873 2.791003 1.119905 5.298166 5.730853 5.435792 7.096195 4.704258 4.715753 2.914660 2.828157 8.064098 7.101035 5.721638 6.487987 3.822273 2.683723 3.087713 1.798338 0.000000 5.209825 8.666442 2.123218 6.542900 3.966171 2.685066 6.273391 7.456309 6.166439 6.591843 3.400461 1.104485 6.382534 6.785184 6.686773 7.182583 4.669741 3.996034 2.296530 3.283233 7.843783 7.073611 6.245191 7.033957 4.233768 3.817715 3.651835 1.787148 1.800262 0.000000 5.429265 6.257257 5.819392 4.709998 5.589053 4.983731 3.453725 6.025452 2.174776 3.921029 5.695746 6.171950 1.095935 3.438161 2.182148 4.770908 5.514521 6.674071 5.390760 3.871774 6.851246 6.358629 2.503035 5.013848 5.890443 4.841601 6.622022 7.047297 5.465408 6.636517 0.000000 5.903809 4.836530 5.468473 4.745549 5.214953 5.274686 3.448921 5.036552 3.912381 2.175725 4.414128 6.442708 3.437848 1.095984 2.177950 5.506225 4.351274 6.101134 6.298414 4.624071 6.140719 4.741237 5.009415 2.493544 3.961928 3.770101 5.076391 6.897100 6.201446 7.320642 4.346754 0.000000 6.435666 6.296725 5.840708 5.464306 5.999124 5.503995 3.946790 6.342139 3.441972 3.447058 5.090190 6.347244 2.183819 2.181382 1.095841 5.911860 5.515233 7.034888 6.285360 4.511911 7.380439 6.346533 4.348033 4.342571 5.153841 4.080948 5.801127 6.932758 5.702193 7.150431 2.517377 2.512871 0.000000 4.466376 0.990515 7.550785 2.706863 5.418540 6.480260 3.303970 2.028131 4.312428 3.609179 7.391623 8.829304 5.319348 4.771550 5.519790 2.661840 4.903595 6.064637 7.066589 6.151261 2.441922 2.883207 4.618856 3.349481 6.633857 7.318023 8.370886 9.640151 8.922949 9.160260 6.200882 5.345752 6.503436 0.000000 C12H19NOS 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 0 206.19949999999994 AuxInfo=1/0/N:11,12,15,13,14,9,10,6,5,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:34SONCCCC3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s5;s4;s2s4;s7;s7;s3;s3;s9;s10;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6067860 0.3847492 0.2943503 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= 8778 NPrTT= 43149 LenC2= 8146 LenP2D= 26310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -995.503665930225 -995.551724092780 -0.048058162555 -995.765770565704 -0.214046472924 -995.779261215337 -0.013490649633 -995.789150883110 -0.009889667773 -995.790047074937 -0.000896191827 -995.790101802384 -0.000054727448 -995.790113289339 -0.000011486954 -995.790096323275 0.000016966064 -995.790096493897 -0.000000170622 -995.790096591316 -0.000000097419 -995.790096795224 -0.000000203908 -995.790096809734 -0.000000014510 -995.790096810118 -0.000000000384 -995.790096810118 0.000000000000 -995.790096810113 0.000000000005 -995.790096810 16 9.915574296575e+02 -4.591720615045e+03 1.476883126377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203011. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 2.80D+02 9.82D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 4.48D+01 1.28D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 2.12D-01 5.21D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 4.74D-05 4.42D-04. 57 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 7.98D-09 6.84D-06. 4 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 3.97D-13 5.59D-08. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 2.37D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.070 -7.620 166.957 -0.408 -6.117 139.149 233.950 -17.312 306.729 -0.549 -23.098 283.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2170.300S Thu Mar 1 20:10:32 2018 -88.07369 -18.76354 -13.98650 -9.95076 -9.94343 -9.92132 -9.91807 -9.91535 -9.90928 -9.90897 -9.90832 -9.90766 -9.90730 -9.90630 -9.90511 -7.67413 -5.69760 -5.69290 -5.68312 -0.92933 -0.83137 -0.78381 -0.73799 -0.69619 -0.67674 -0.66151 -0.63180 -0.62055 -0.58425 -0.55219 -0.54547 -0.51930 -0.50834 -0.47291 -0.44064 -0.42923 -0.42454 -0.41897 -0.40666 -0.39765 -0.39479 -0.38125 -0.37425 -0.36736 -0.35895 -0.34194 -0.34066 -0.32993 -0.32574 -0.31818 -0.31170 -0.30795 -0.30156 -0.29637 -0.28808 -0.26558 -0.23172 -0.22272 -0.22163 -0.18798 -0.15768 -0.05323 -0.03961 0.00486 0.01524 0.05178 0.07600 0.08300 0.09326 0.09750 0.10760 0.11130 0.11351 0.12610 0.12720 0.13343 0.13996 0.14351 0.14838 0.15178 0.15674 0.16144 0.16861 0.17756 0.18288 0.18736 0.19516 0.19636 0.19891 0.21209 0.22882 0.23186 0.23614 0.24400 0.25463 0.26264 0.26464 0.27214 0.28041 0.29787 0.31526 0.32367 0.32795 0.32997 0.34359 0.34624 0.34984 0.35231 0.36127 0.37255 0.37516 0.38266 0.38465 0.39769 0.40182 0.40704 0.41610 0.42044 0.43574 0.43972 0.44800 0.46558 0.48492 0.49165 0.50914 0.52090 0.52313 0.56179 0.57070 0.59569 0.61422 0.61757 0.62697 0.64277 0.65861 0.67559 0.68713 0.70280 0.73137 0.75577 0.76799 0.80991 0.82898 0.84293 0.86414 0.88832 0.89800 0.91027 0.92039 0.93895 0.96133 0.96766 0.98826 0.99999 1.01774 1.02647 1.03817 1.06411 1.08196 1.08507 1.10052 1.11323 1.11826 1.13501 1.16173 1.17937 1.18755 1.21012 1.24776 1.27870 1.31004 1.33891 1.36834 1.37897 1.48448 1.51283 1.65422 5.16686 5.18213 5.27295 7.46073 22.31256 22.50420 22.52696 22.54764 22.55463 22.57846 22.60004 22.62226 22.65788 22.67693 22.68863 22.77538 31.52468 41.47829 191.70247 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.159263 -0.429453 -0.084771 -0.652279 -0.690650 -0.283797 0.536496 -0.335596 -0.379013 -0.368330 -0.609943 -0.616427 -0.234812 -0.254911 -0.240415 0.266636 0.261530 0.273081 0.216269 0.220077 0.226841 0.219878 0.241844 0.265943 0.221120 0.196786 0.217743 0.221378 0.189696 0.226353 0.226718 0.226125 0.229324 0.337291 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 S O N C C C C C C C C C C C C 0.159263 -0.092162 -0.084771 -0.385642 -0.156039 0.152550 0.536496 0.111123 -0.137169 -0.102387 0.025706 0.021000 -0.008093 -0.028786 -0.011090 0.00000 -1.52017351e-01 5.98667084e-01 3.91926987e-01 1.55070463e+02 -7.61992449e+00 1.66956536e+02 -4.07996120e-01 -6.11740692e+00 1.39149421e+02 -19.2246 -1.3116 -0.0018 -0.0006 0.0004 9.0204 11.2487 35.8090 40.6024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7168 35.7416 40.2042 50.6183 85.0728 94.2544 116.3026 144.1882 181.0850 197.2852 209.7425 214.6722 243.0673 252.7350 294.2322 300.1622 341.9541 360.8385 399.2005 409.7976 443.1403 456.5862 472.0773 578.9137 615.6881 676.1851 692.4334 702.1079 746.3551 769.8231 784.1831 814.1791 849.5138 919.8127 935.4467 973.8450 981.1139 990.1985 995.1688 999.5502 1015.9138 1027.0571 1034.5635 1048.8488 1066.5264 1087.8835 1090.5991 1120.2108 1142.4472 1149.5170 1172.8245 1190.6181 1196.4316 1211.2762 1219.7428 1246.5278 1264.0031 1300.6887 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