Gaussian 09 GINC-KIMIK2068 CBGUSER 000213780 EM64L-G09RevD.01 26-Nov-2017 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 238.60390319999988 0 1 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25569.inp" -scrdir="/scratch/" chk=000213780.chk nprocshared=4 mem=3GB #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 000213780 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 35 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 15 17 5 8 9 8 12 6 18 19 7 20 21 8 22 23 10 24 25 11 26 27 28 29 30 13 14 15 31 16 32 17 17 33 1.7146 1.332 1.4959 1.4137 1.4824 1.3056 1.4174 1.5442 1.1104 1.1088 1.5377 1.1041 1.1033 1.5215 1.107 1.1054 1.5387 1.1181 1.1115 1.5248 1.1062 1.1103 1.0974 1.0956 1.0967 1.4112 1.4139 1.3929 1.0884 1.3931 1.0908 1.3987 1.3987 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 3 3 4 3 3 3 10 10 24 9 9 9 11 11 26 10 10 10 28 28 29 4 4 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16 110.5162 118.0758 121.1084 123.8327 106.01 107.8628 112.0777 111.7261 111.6287 107.527 106.2537 110.9293 111.1092 110.9571 111.2781 106.3896 106.0589 111.7294 111.8954 110.3593 110.806 106.0691 121.1535 109.1785 129.5027 113.7915 107.4118 107.756 109.7477 110.8818 106.9677 110.9699 110.5845 109.2848 110.0378 109.8228 106.0175 111.5422 112.012 111.0399 107.5517 107.0469 107.4003 121.335 118.0496 120.3382 118.8748 120.6767 120.4289 120.4161 119.2213 120.3575 120.5167 119.2837 120.1994 118.5813 120.6861 120.7325 118.3412 120.0696 121.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 12 12 8 8 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 3 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 4 4 14 14 4 4 13 13 12 12 31 31 12 12 32 32 1 1 13 13 14 14 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 4 7 4 7 10 24 25 10 24 25 3 7 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 4 3 4 3 4 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 16 32 16 32 1 17 1 17 17 33 17 33 2 16 2 16 2 15 2 15 -13.2721 -133.0794 108.746 -158.8431 81.3497 -36.825 -169.4236 14.8267 -25.0602 159.1901 71.8313 -166.4834 -51.5498 -69.9645 51.7208 166.6544 -174.4562 0.3386 -68.1775 117.8512 6.429 -114.2599 127.6101 123.6778 2.9889 -115.1411 -115.8755 123.4356 5.3056 1.8785 -118.4163 122.8128 122.5494 2.2546 -116.5163 -119.1942 120.511 1.7401 -10.1631 174.552 111.0182 -64.2667 -131.7983 52.9168 -176.2755 -53.8699 62.469 63.3444 -174.25 -57.9111 -54.6133 67.7923 -175.8688 -59.7248 60.8921 -179.0347 177.5528 -61.8303 58.2429 61.2139 -178.1692 -58.096 -173.9026 4.4929 -0.0678 178.3277 174.1451 -5.0323 0.1113 -179.0662 -179.9898 -0.1705 1.6106 -178.5701 0.084 -179.8021 179.2521 -0.6341 0.1485 -179.8026 -179.6729 0.3759 179.7214 -0.3282 -0.3925 179.5578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8443 LenP2D= 27229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.13D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00260 0.00271 0.00386 0.00443 0.00893 0.01290 0.01709 0.01961 0.02025 0.02050 0.02110 0.02113 0.02128 0.02146 0.02153 0.02269 0.03025 0.03454 0.03626 0.03757 0.04054 0.04864 0.05209 0.05282 0.05357 0.05533 0.05560 0.05765 0.06176 0.06832 0.07305 0.08091 0.08162 0.08298 0.09429 0.09636 0.10895 0.12062 0.12621 0.15955 0.15997 0.16002 0.16009 0.16036 0.16089 0.20648 0.21654 0.22048 0.22318 0.23327 0.23501 0.24252 0.24399 0.24821 0.25007 0.25011 0.25179 0.27114 0.27758 0.28383 0.29050 0.29622 0.30154 0.31820 0.32370 0.32451 0.32571 0.32630 0.32801 0.32967 0.33014 0.33132 0.33327 0.33609 0.33833 0.33996 0.34085 0.34232 0.34722 0.34778 0.35158 0.35961 0.40724 0.41777 0.43200 0.44065 0.45505 0.45759 0.46802 0.50348 0.56305 0.67980 RFO step: Lambda=-3.86752914D-08. 1 2 3 0.00799062 0.00004599 0.00000000 0.00003828 0.00000248 0.00000248 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.43466 2.65440 2.79025 2.62148 2.77300 2.48723 2.65640 2.93263 2.08983 2.09865 2.93236 2.08656 2.08293 2.90651 2.08340 2.09137 2.92769 2.08781 2.09609 2.91621 2.09459 2.09085 2.08980 2.09125 2.08750 2.70290 2.69811 2.65667 2.06577 2.65873 2.06625 2.65825 2.65944 2.06761 1.97728 2.14604 2.15614 2.17966 1.79787 1.92675 1.94244 1.96806 1.94757 1.88156 1.80809 1.91616 1.95976 1.92020 1.96988 1.88890 1.80952 1.98833 1.93128 1.94503 1.91651 1.87318 2.11517 1.87814 2.28902 1.98126 1.86095 1.89883 1.91249 1.91488 1.89299 1.94742 1.91683 1.89514 1.91370 1.92010 1.86892 1.93713 1.94253 1.93974 1.88092 1.88059 1.88025 2.16583 2.05384 2.06086 2.10014 2.10404 2.07830 2.11523 2.06177 2.10618 2.08949 2.09149 2.10219 2.08691 2.12032 2.07594 2.10013 2.08225 2.10073 -0.32997 -2.43543 1.75906 2.90130 0.79583 -1.29286 3.11961 0.01775 -0.11226 3.06907 1.32388 -2.85179 -0.81346 -1.71886 0.38865 2.42698 3.08336 -0.10854 -0.72331 2.49812 0.49352 -1.55676 2.62430 2.57048 0.52020 -1.58193 -1.59196 2.64095 0.53882 -0.48722 -2.60434 1.56659 1.56024 -0.55689 -2.66914 -2.61124 1.55482 -0.55743 0.30311 -2.79334 2.44906 -0.64739 -1.76095 1.42579 -3.13195 -1.00616 1.03212 1.07301 -3.08438 -1.04611 -1.00351 1.12228 -3.12263 -1.03889 1.05596 -3.13146 3.11670 -1.07164 1.02413 1.06569 -3.12265 -1.02688 -3.07843 0.02255 -0.01697 3.08402 3.09321 -0.04677 0.02654 -3.11344 3.13291 -0.00281 0.03133 -3.10440 -0.01609 3.13238 3.12385 -0.01087 0.00650 -3.12185 -3.14097 0.01387 -3.13294 -0.00445 0.00195 3.13044 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00013 -0.00001 0.00004 -0.00006 -0.00005 -0.00005 -0.00020 -0.00001 0.00008 -0.00001 0.00005 -0.00002 0.00015 0.00006 -0.00009 0.00005 0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00010 0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00007 0.00000 -0.00017 0.00014 -0.00006 0.00013 -0.00017 0.00008 0.00004 0.00018 0.00000 -0.00012 -0.00014 -0.00005 0.00019 -0.00026 0.00018 0.00006 -0.00020 -0.00010 0.00022 -0.00016 0.00017 0.00009 -0.00011 -0.00004 0.00016 0.00002 0.00023 -0.00020 -0.00034 0.00019 0.00010 0.00005 0.00001 -0.00020 0.00005 0.00002 0.00006 0.00003 0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00029 -0.00022 -0.00007 0.00001 0.00018 -0.00019 0.00007 -0.00017 0.00009 -0.00007 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00145 -0.00161 -0.00153 -0.00043 -0.00059 -0.00051 0.00114 0.00085 0.00013 -0.00017 0.00440 0.00414 0.00428 0.00552 0.00527 0.00541 0.00062 0.00099 0.00198 0.00197 0.00143 0.00184 0.00167 0.00152 0.00192 0.00175 0.00149 0.00189 0.00172 -0.00095 -0.00056 -0.00077 -0.00121 -0.00082 -0.00102 -0.00119 -0.00080 -0.00101 0.00010 -0.00022 -0.00024 -0.00056 -0.00012 -0.00045 0.00097 0.00108 0.00105 0.00090 0.00101 0.00098 0.00087 0.00098 0.00094 0.00079 0.00086 0.00084 0.00071 0.00077 0.00075 0.00059 0.00066 0.00064 -0.00003 -0.00003 -0.00002 -0.00003 0.00010 0.00014 0.00007 0.00011 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 0.00000 -0.00009 -0.00005 0.00004 0.00004 0.00007 0.00006 -0.00002 -0.00002 -0.00006 -0.00006 -0.00005 -0.00008 0.00002 -0.00004 0.00005 0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00004 0.00003 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00018 -0.00027 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00011 0.00003 0.00008 -0.00004 0.00034 -0.00023 -0.00035 0.00019 0.00011 0.00007 -0.00002 -0.00022 0.00008 0.00002 0.00007 0.00002 0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00004 -0.00007 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00048 -0.00043 -0.00047 0.00078 0.00084 0.00079 0.00068 0.00061 -0.00057 -0.00064 0.00641 0.00617 0.00636 0.00779 0.00755 0.00774 0.00013 0.00021 0.00002 0.00007 0.00015 0.00011 0.00012 0.00014 0.00010 0.00010 0.00015 0.00011 0.00012 0.00018 0.00019 0.00019 0.00018 0.00019 0.00019 0.00019 0.00021 0.00021 -0.00048 -0.00055 -0.00048 -0.00055 -0.00047 -0.00054 0.00144 0.00158 0.00153 0.00129 0.00143 0.00138 0.00126 0.00139 0.00134 0.00121 0.00128 0.00126 0.00113 0.00120 0.00118 0.00099 0.00106 0.00104 0.00008 0.00009 0.00003 0.00005 -0.00009 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00009 -0.00021 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00025 -0.00003 0.00010 0.00002 0.00006 -0.00003 0.00020 0.00007 -0.00011 0.00009 0.00004 -0.00012 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00010 0.00011 0.00009 0.00000 -0.00008 0.00001 -0.00001 0.00009 0.00001 -0.00019 0.00033 -0.00033 0.00010 -0.00023 0.00011 0.00006 0.00015 0.00003 -0.00011 -0.00013 -0.00008 0.00019 -0.00023 0.00015 0.00008 -0.00022 -0.00009 0.00020 -0.00017 0.00019 0.00009 -0.00022 -0.00001 0.00025 -0.00003 0.00057 -0.00042 -0.00069 0.00038 0.00021 0.00012 0.00000 -0.00042 0.00013 0.00003 0.00013 0.00005 0.00001 -0.00004 0.00008 -0.00008 -0.00001 0.00026 -0.00019 -0.00008 0.00004 0.00022 -0.00026 0.00006 -0.00017 0.00012 -0.00007 0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00009 -0.00193 -0.00203 -0.00200 0.00036 0.00025 0.00028 0.00182 0.00146 -0.00044 -0.00080 0.01080 0.01031 0.01065 0.01331 0.01282 0.01316 0.00075 0.00120 0.00200 0.00204 0.00159 0.00195 0.00178 0.00165 0.00202 0.00185 0.00164 0.00201 0.00184 -0.00077 -0.00037 -0.00057 -0.00103 -0.00063 -0.00084 -0.00100 -0.00059 -0.00080 -0.00038 -0.00078 -0.00072 -0.00111 -0.00059 -0.00098 0.00241 0.00266 0.00257 0.00219 0.00244 0.00235 0.00213 0.00237 0.00229 0.00201 0.00214 0.00211 0.00184 0.00197 0.00194 0.00158 0.00172 0.00168 0.00006 0.00006 0.00001 0.00002 0.00000 0.00009 0.00002 0.00011 -0.00002 -0.00005 -0.00004 -0.00007 -0.00002 0.00002 -0.00011 -0.00006 0.00006 0.00003 0.00009 0.00005 -0.00005 -0.00002 -0.00009 -0.00006 3.43457 2.65419 2.79026 2.62148 2.77299 2.48720 2.65639 2.93238 2.08981 2.09875 2.93237 2.08662 2.08291 2.90671 2.08347 2.09127 2.92778 2.08785 2.09597 2.91618 2.09460 2.09081 2.08982 2.09125 2.08751 2.70280 2.69822 2.65675 2.06577 2.65865 2.06626 2.65824 2.65953 2.06761 1.97709 2.14638 2.15581 2.17976 1.79765 1.92686 1.94249 1.96821 1.94760 1.88145 1.80796 1.91608 1.95995 1.91998 1.97003 1.88897 1.80930 1.98824 1.93148 1.94486 1.91671 1.87327 2.11495 1.87813 2.28927 1.98123 1.86152 1.89841 1.91179 1.91526 1.89320 1.94754 1.91683 1.89472 1.91383 1.92013 1.86905 1.93718 1.94255 1.93970 1.88099 1.88050 1.88024 2.16609 2.05366 2.06078 2.10018 2.10426 2.07804 2.11529 2.06159 2.10630 2.08941 2.09152 2.10223 2.08693 2.12031 2.07592 2.10017 2.08229 2.10065 -0.33190 -2.43747 1.75706 2.90165 0.79609 -1.29258 3.12143 0.01920 -0.11270 3.06827 1.33469 -2.84148 -0.80281 -1.70555 0.40146 2.44014 3.08411 -0.10734 -0.72130 2.50016 0.49511 -1.55481 2.62608 2.57213 0.52221 -1.58008 -1.59032 2.64295 0.54066 -0.48799 -2.60471 1.56602 1.55920 -0.55752 -2.66997 -2.61224 1.55423 -0.55822 0.30273 -2.79411 2.44834 -0.64851 -1.76154 1.42480 -3.12953 -1.00349 1.03469 1.07520 -3.08194 -1.04376 -1.00138 1.12466 -3.12034 -1.03688 1.05810 -3.12935 3.11854 -1.06966 1.02607 1.06727 -3.12093 -1.02520 -3.07838 0.02261 -0.01696 3.08403 3.09321 -0.04668 0.02656 -3.11333 3.13289 -0.00286 0.03129 -3.10446 -0.01611 3.13240 3.12374 -0.01093 0.00656 -3.12183 -3.14088 0.01392 -3.13299 -0.00447 0.00186 3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.035596 0.007996 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.879563e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 15 17 5 8 9 8 12 6 18 19 7 20 21 8 22 23 10 24 25 11 26 27 28 29 30 13 14 15 31 16 32 17 17 33 1.8175 1.4046 1.4765 1.3872 1.4674 1.3162 1.4057 1.5519 1.1059 1.1106 1.5517 1.1042 1.1022 1.5381 1.1025 1.1067 1.5493 1.1048 1.1092 1.5432 1.1084 1.1064 1.1059 1.1066 1.1047 1.4303 1.4278 1.4058 1.0932 1.4069 1.0934 1.4067 1.4073 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 3 3 4 3 3 3 10 10 24 9 9 9 11 11 26 10 10 10 28 28 29 4 4 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 10 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16 113.2898 122.9593 123.5378 124.8851 103.0106 110.3949 111.2935 112.7614 111.5878 107.8057 103.5959 109.7877 112.2861 110.0194 112.8659 108.2258 103.6778 113.923 110.6541 111.4422 109.8081 107.3251 121.1903 107.6096 131.1511 113.5178 106.6248 108.7949 109.5773 109.7146 108.4603 111.5787 109.8262 108.5837 109.647 110.0136 107.0814 110.9892 111.299 111.1389 107.7685 107.7496 107.7306 124.0929 117.6766 118.0786 120.3292 120.5527 119.0778 121.194 118.1306 120.6753 119.7187 119.8337 120.4467 119.5709 121.4855 118.9424 120.3286 119.3039 120.3632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 12 12 8 8 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 3 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 4 4 14 14 4 4 13 13 12 12 31 31 12 12 32 32 1 1 13 13 14 14 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 8 8 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 4 7 4 7 10 24 25 10 24 25 3 7 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 4 3 4 3 4 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 16 32 16 32 1 17 1 17 17 33 17 33 2 16 2 16 2 15 2 -18.9058 -139.54 100.7867 166.2321 45.5979 -74.0753 178.7403 1.0168 -6.4319 175.8447 75.8528 -163.3958 -46.6077 -98.4837 22.2677 139.0557 176.6635 -6.2187 -41.4425 143.1315 28.2766 -89.196 150.3613 147.2776 29.805 -90.6377 -91.2124 151.315 30.8723 -27.9157 -149.218 89.7591 89.3949 -31.9073 -152.9302 -149.613 89.0847 -31.9382 17.3671 -160.0464 140.3206 -37.0929 -100.8949 81.6916 -179.4474 -57.6485 59.1359 61.479 -176.7221 -59.9377 -57.4968 64.3021 -178.9135 -59.5239 60.5021 -179.4192 178.5737 -61.4003 58.6784 61.0594 -178.9146 -58.8359 -176.3812 1.2922 -0.9723 176.7011 177.2278 -2.6796 1.5204 -178.387 179.5026 -0.1613 1.7951 -177.8688 -0.9217 179.4722 178.9833 -0.6228 0.3724 -178.8691 -179.9641 0.7944 -179.5042 -0.255 0.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 238.60390319999988 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887777 0.000000 7.088952 7.772731 0.000000 5.166779 5.522694 2.369168 0.000000 7.719607 8.696184 1.495895 3.621998 0.000000 6.952474 8.019058 2.428225 3.725069 1.544154 0.000000 5.617051 6.493887 2.393011 2.558674 2.465379 1.537697 0.000000 5.751844 6.405850 1.413682 1.305646 2.391339 2.444115 1.521458 0.000000 7.731542 8.399386 1.482407 2.905389 2.553927 3.794259 3.776897 2.522202 0.000000 7.509571 8.601723 2.530860 3.454722 3.231935 4.346618 4.343524 3.210653 1.538651 0.000000 8.601549 9.600898 3.862185 4.645019 4.574486 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3.073251 2.436727 1.779601 0.000000 7.633678 7.850842 2.074027 2.430822 3.443955 4.373815 4.064862 2.587321 1.104819 2.183561 2.810990 3.742612 4.875015 4.308839 6.128240 5.696979 6.473022 3.715877 3.977442 4.638406 5.369799 4.686630 4.645264 0.000000 8.909079 9.396738 2.105333 3.780318 2.785108 4.070423 4.417098 3.314839 1.109205 2.188597 2.782866 5.178075 6.182065 5.877803 7.523486 7.281182 7.998392 2.548761 3.304535 4.237586 4.955952 5.181179 5.064152 1.796398 0.000000 8.677319 9.810555 2.774890 4.460106 3.054449 4.501326 4.726204 3.867820 2.189441 1.108408 2.181796 5.735646 6.291476 6.774207 7.655972 8.062247 8.443127 3.305680 2.638291 5.201358 5.013711 5.766272 4.820602 3.099511 2.553518 0.000000 7.413827 8.369232 2.765817 3.410476 3.686588 4.804908 4.435858 3.292373 2.171862 1.106430 2.185029 4.506164 5.054916 5.477145 6.329983 6.679325 7.042103 4.274858 3.481561 5.547113 5.458811 5.357433 4.432448 2.500405 3.091982 1.781349 0.000000 9.254322 9.504427 4.189874 4.644313 5.270101 6.535592 6.312424 4.891164 2.815729 2.197036 1.105873 5.761174 6.724171 6.219139 7.883131 7.467783 8.213181 5.418399 5.353335 6.969267 7.370023 7.084717 6.612547 2.617573 3.132856 3.107399 2.545786 0.000000 10.298139 10.798364 4.195224 5.463230 4.847274 6.314229 6.519860 5.296164 2.828570 2.201532 1.106641 6.768443 7.699979 7.388831 8.985908 8.728883 9.444905 4.688061 4.846917 6.694584 7.045400 7.398564 6.880098 3.194763 2.598590 2.548473 3.112473 1.787331 0.000000 9.832498 10.548379 4.709301 5.629643 5.424938 6.832156 6.781711 5.581027 3.523155 2.198009 1.104656 6.774549 7.483842 7.488968 8.699591 8.712757 9.254941 5.579735 5.150145 7.442500 7.461322 7.718486 6.873556 3.818529 3.804102 2.527596 2.533228 1.785513 1.785917 0.000000 2.906001 4.596316 4.155638 2.782979 4.801696 4.293898 2.788290 2.924005 5.107038 5.471796 6.768539 2.197818 1.093156 3.450524 2.159902 3.922870 3.423616 5.850000 4.969825 4.955962 4.712473 2.813765 2.300597 4.986643 6.089545 5.846439 4.741888 6.741875 7.562800 7.251978 0.000000 5.723207 4.601192 4.707022 2.611854 6.011456 5.924796 4.811182 3.799029 4.827026 5.790804 6.404378 2.169383 3.435308 1.093414 3.905914 2.178233 3.428721 6.555433 6.738050 5.928731 6.909992 4.570177 5.374832 3.911127 5.482735 6.702900 5.486162 5.792336 6.956757 7.237712 4.349109 0.000000 4.957726 2.637882 6.910018 4.610516 8.098823 7.703920 6.359573 5.749568 7.218678 8.029942 8.682030 3.468170 3.924367 2.187368 3.424204 1.094130 2.160546 8.774166 8.749813 7.729097 8.535798 5.831384 6.685726 6.353704 7.960277 8.910396 7.515303 8.027791 9.348701 9.391869 5.016475 2.536246 0.000000 0.7051768 0.1812060 0.1642021 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8382 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.45D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1173.04307355756 -1173.07560925464 -0.032535697076 -1173.23414889150 -0.158539636860 -1172.66427066719 0.569878224306 -1173.30715401267 -0.642883345482 -1173.35950254765 -0.052348534976 -1173.36215627005 -0.002653722398 -1173.36224549123 -0.000089221186 -1173.36228582170 -0.000040330470 -1173.36228819721 -0.000002375505 -1173.36244879820 -0.000160600990 -1173.36244896041 -0.000000162212 -1173.36244888722 0.000000073186 -1173.36244903626 -0.000000149040 -1173.36244904090 -0.000000004634 -1173.36244904102 -0.000000000128 -1173.36244904108 -0.000000000058 -1173.36244904110 -0.000000000015 -1173.36244904 18 1.169110457947e+03 -5.311656850514e+03 1.691841116929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06945737e+00 -9.70597799e-01 3.34297054e-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 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021490487 0.016458532 0.040733076 0.059428864 0.008179500 -0.000924146 0.007076709 0.006177252 0.023454328 0.001913237 0.001737741 -0.004074891 -0.007969311 -0.003036071 -0.012402938 -0.002043714 -0.008685679 0.005796828 0.009533551 -0.002292973 0.002350736 -0.011934693 -0.001834985 -0.009807499 0.006412902 -0.007154987 -0.013524875 0.006771481 0.000161965 0.004192837 -0.001499207 0.005825986 0.000399995 -0.019440547 -0.000455602 -0.001404455 -0.003255596 -0.001276123 -0.001351997 -0.005369447 -0.001847804 -0.005233857 -0.015402066 -0.010903050 -0.024710021 0.003363355 -0.001237248 -0.002242819 -0.039233785 -0.007400417 -0.005096660 -0.000190271 0.001475370 0.003232038 0.000842961 0.001862208 -0.001468714 -0.000319787 0.000939582 -0.000429228 -0.000666946 0.000751519 -0.000353801 0.000251647 0.002079976 -0.000835051 -0.000304384 0.000411508 -0.002144500 -0.002673195 -0.001781758 0.007176908 0.001634202 0.001166043 0.001809141 -0.001907905 -0.001271085 0.000410123 -0.001394575 -0.001937823 -0.002108709 0.002691635 0.001165829 -0.004894848 -0.006259636 -0.003200818 -0.001332481 -0.000885468 0.004403240 0.003480715 -0.002117476 0.001320502 0.002564958 -0.002141957 0.000059079 -0.000819570 0.003598934 0.000140592 -0.000440623 0.059428864 0.010556830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.38045747074 -1173.38047578140 -0.000018310660 -1173.38047576110 0.000000020296 -1173.38047581203 -0.000000050921 -1173.38047582806 -0.000000016030 -1173.38047583026 -0.000000002207 -1173.38047583035 -0.000000000084 -1173.38047583036 -0.000000000008 -1173.38047583 8 1.168525618995e+03 -5.272812084921e+03 1.672756305831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701159 -24.269235 -14.033216 -13.979299 -9.986307 -9.981390 -9.966960 -9.949133 -9.946543 -9.932295 -9.920351 -9.920270 -9.916641 -9.914823 -9.906792 -9.901435 -9.890431 -9.179992 -7.006080 -6.991930 -6.991455 -1.098258 -0.903473 -0.835342 -0.801485 -0.755302 -0.744750 -0.700035 -0.686853 -0.672970 -0.644915 -0.624545 -0.570450 -0.566190 -0.548990 -0.538322 -0.493641 -0.478601 -0.471899 -0.459154 -0.443489 -0.428286 -0.408418 -0.402474 -0.391384 -0.389873 -0.388192 -0.386091 -0.379017 -0.368071 -0.359822 -0.349034 -0.342130 -0.339966 -0.327362 -0.325793 -0.321154 -0.309999 -0.305133 -0.297915 -0.293020 -0.276190 -0.265847 -0.240928 -0.221672 -0.201149 -0.173551 -0.048326 -0.043818 -0.022036 0.003901 0.061782 0.066022 0.075323 0.077998 0.091163 0.096161 0.101077 0.111395 0.118487 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97472 1.01010 1.09018 0.92491 1.79783 1.80251 1.78703 0.22757 0.22785 0.22860 0.86206 0.91478 0.72269 0.85770 0.97673 0.66410 1.13099 0.86132 1.02674 0.91542 1.09291 1.39536 1.42770 0.34382 0.50321 0.49238 1.15917 0.83107 0.81883 0.71066 0.95363 1.06938 1.05848 0.06342 0.26724 0.23384 1.15948 0.83060 0.85667 0.73446 0.95218 1.00376 1.04247 -0.02694 0.29409 0.25850 1.17433 0.81425 0.73357 0.62618 0.90752 0.85126 0.87085 0.12199 0.12492 0.13737 1.17428 0.81423 0.72321 0.64244 0.83135 0.89551 0.93561 0.05544 0.14141 0.25305 1.17424 0.81421 0.72426 0.64422 0.91004 0.87602 0.89625 0.15236 0.14590 0.16294 1.17447 0.81422 0.77422 0.31225 0.84663 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0.23087 0.50943 0.23633 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 Cl F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.037207 -0.189842 -0.165729 -0.105270 -0.362250 -0.466539 -0.500447 0.156915 -0.357002 -0.357953 -0.677328 0.286320 -0.308540 -0.378341 -0.287324 -0.319255 0.372258 0.226484 0.222033 0.237029 0.230598 0.267916 0.229152 0.253467 0.198236 0.197498 0.224194 0.219184 0.206476 0.222115 0.252507 0.256410 0.254238 0.00000 -2.65930052e+00 -8.88588915e-01 2.49244857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7593 -2.2586 0.6335 7.1547 -116.3603 -105.0717 -101.9499 0.7028 -7.2785 -3.3220 -8.5663 2.7223 5.8441 0.7028 -7.2785 -3.3220 -189.0231 -9.9167 -62.9324 -27.0342 -19.0789 -29.5449 -9.7036 -2.2366 -10.9140 3.0592 -6786.1049 -1030.2655 -1052.7782 -135.4208 -127.7379 -97.5893 194.4075 -147.3678 181.7773 -1222.7196 -1218.0763 -365.9307 54.2904 -41.3576 -21.3867 0 -1173.3804758 9.483E-9 1.104E-5 -6.3688684,2.0239302,4.3449383,0.5225376,-5.4113958,-2.4698515 C01 [X(C13H16Cl1F1N2)] -2.6593005 -0.8885889 0.2492449 @ -0.000003948 0.000003198 -0.000007310 -0.000007792 -0.000001342 0.000001365 -0.000010680 -0.000011002 0.000012141 -0.000016911 0.000000154 -0.000027236 -0.000019110 -0.000014021 0.000002099 0.000000566 -0.000005423 0.000015845 0.000014359 -0.000028462 -0.000041319 0.000005215 0.000016850 0.000038804 0.000009305 0.000015665 -0.000019705 0.000006944 0.000010123 -0.000004986 -0.000000029 -0.000002851 -0.000008061 0.000021459 0.000002731 -0.000003278 0.000007069 0.000005572 -0.000002850 -0.000016658 -0.000002831 0.000004795 0.000000609 0.000000844 0.000028471 0.000001869 -0.000003961 0.000013230 0.000012127 -0.000002405 -0.000018460 0.000007251 -0.000002809 -0.000000161 0.000000911 0.000002497 -0.000003687 -0.000006562 0.000006713 0.000009213 0.000000457 0.000006952 0.000010320 -0.000004907 0.000007122 0.000012972 -0.000009240 0.000011336 0.000014296 -0.000005407 -0.000002728 -0.000008810 0.000002869 0.000000568 0.000014048 0.000001141 -0.000002699 -0.000001376 0.000000057 -0.000001685 -0.000006879 0.000000936 -0.000003341 -0.000008499 -0.000002249 -0.000002100 -0.000002818 0.000002040 0.000002084 -0.000007612 0.000000624 0.000007034 -0.000002689 0.000004446 -0.000006181 -0.000001198 0.000003238 -0.000005601 -0.000000664 238.60390319999988 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213780 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16ClFN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.60390319999988 0 1 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26462.inp" -scrdir="/scratch/" chk=000213780-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 000213780 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 35 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000045 0.117965 0.029142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.1497256913 210 484 210 67 67 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 33 33 33 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 0 238.60390319999988 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042073 0.000000 7.021532 7.886404 0.000000 5.298504 5.648019 2.355397 0.000000 7.635811 8.849004 1.476536 3.632759 0.000000 6.884202 8.196789 2.370704 3.707227 1.551882 0.000000 5.395359 6.690439 2.362415 2.600433 2.438932 1.551736 0.000000 5.714029 6.545904 1.387226 1.316187 2.392545 2.429449 1.538061 0.000000 7.921174 8.500588 1.467408 2.884226 2.586693 3.782234 3.783490 2.515352 0.000000 8.251775 9.097143 2.523459 3.758965 3.322415 4.664115 4.616471 3.460322 1.549267 0.000000 9.429502 9.991688 3.877383 4.843519 4.709652 6.102893 6.075723 4.797704 2.557394 1.543195 0.000000 4.133854 4.245650 3.677986 1.405708 4.802598 4.532715 3.134785 2.413444 4.281265 5.034839 6.069144 0.000000 2.795226 3.725233 4.402580 2.505166 5.265772 4.768343 3.222313 3.068273 5.219551 5.748410 6.917254 1.430316 0.000000 4.630110 3.711428 4.730065 2.424671 5.949587 5.693425 4.387394 3.593111 5.090178 5.939735 6.734595 1.427778 2.450874 0.000000 1.817541 2.438706 5.791976 3.771116 6.639771 6.021460 4.474752 4.441327 6.567613 7.077717 8.168905 2.460284 1.405848 2.812714 0.000000 4.113720 2.426645 6.048029 3.726111 7.194560 6.775464 5.373643 4.822168 6.471568 7.240751 8.023594 2.469593 2.830502 1.406939 2.441444 0.000000 2.797511 1.404647 6.488199 4.243868 7.484709 6.909579 5.403006 5.157620 7.101456 7.731233 8.660803 2.841018 2.441189 2.431929 1.406685 1.407316 0.000000 8.670583 9.724368 2.131020 4.387203 1.105892 2.226954 3.376311 3.243144 2.807388 3.643821 4.807135 5.627427 6.234133 6.644300 7.599376 7.939815 8.351725 0.000000 7.797258 9.302108 2.145800 4.210572 1.110559 2.215827 2.968829 3.014047 3.009998 3.209479 4.635938 5.335222 5.607974 6.588594 6.982527 7.792274 7.956263 1.790938 0.000000 7.399498 8.413224 2.864638 4.062242 2.188079 1.104160 2.190926 2.921763 4.156079 5.282420 6.608945 4.848610 5.247256 5.815226 6.422970 6.892206 7.150853 2.412434 3.078498 0.000000 7.135875 8.765575 3.310747 4.648087 2.218256 1.102241 2.225320 3.372908 4.686977 5.361398 6.835401 5.355218 5.349795 6.581734 6.531511 7.569886 7.541730 2.802230 2.440457 1.787568 0.000000 4.992083 6.083905 3.234667 2.879791 3.389612 2.238489 1.102490 2.195652 4.591903 5.562923 6.962199 3.002861 3.012585 4.070839 4.051617 4.887358 4.872579 4.192658 4.025378 2.442542 2.811630 0.000000 4.880987 6.638403 2.965578 3.080926 2.942168 2.200947 1.106707 2.178090 4.308386 4.808527 6.318567 3.411685 3.072271 4.786438 4.273547 5.631518 5.414673 3.997107 3.077624 3.073251 2.436727 1.779601 0.000000 7.633677 7.850841 2.074028 2.430822 3.443955 4.373816 4.064862 2.587321 1.104820 2.183561 2.810990 3.742612 4.875015 4.308839 6.128239 5.696978 6.473022 3.715877 3.977442 4.638406 5.369799 4.686630 4.645264 0.000000 8.909078 9.396738 2.105333 3.780317 2.785108 4.070423 4.417098 3.314838 1.109205 2.188596 2.782866 5.178074 6.182065 5.877803 7.523485 7.281181 7.998391 2.548761 3.304535 4.237586 4.955951 5.181179 5.064152 1.796398 0.000000 8.677318 9.810554 2.774889 4.460105 3.054449 4.501326 4.726204 3.867819 2.189440 1.108408 2.181796 5.735645 6.291476 6.774206 7.655971 8.062246 8.443126 3.305680 2.638291 5.201357 5.013710 5.766272 4.820602 3.099510 2.553518 0.000000 7.413827 8.369233 2.765816 3.410477 3.686588 4.804908 4.435858 3.292373 2.171862 1.106430 2.185030 4.506165 5.054916 5.477145 6.329983 6.679325 7.042103 4.274858 3.481560 5.547112 5.458811 5.357434 4.432449 2.500405 3.091982 1.781348 0.000000 9.254322 9.504428 4.189875 4.644314 5.270101 6.535592 6.312425 4.891163 2.815729 2.197036 1.105873 5.761174 6.724171 6.219139 7.883131 7.467783 8.213181 5.418399 5.353335 6.969267 7.370022 7.084717 6.612547 2.617572 3.132855 3.107399 2.545786 0.000000 10.298139 10.798364 4.195225 5.463230 4.847274 6.314230 6.519860 5.296164 2.828571 2.201532 1.106641 6.768443 7.699979 7.388831 8.985908 8.728883 9.444905 4.688062 4.846917 6.694584 7.045400 7.398564 6.880098 3.194763 2.598591 2.548474 3.112473 1.787331 0.000000 9.832498 10.548379 4.709302 5.629643 5.424938 6.832157 6.781712 5.581028 3.523156 2.198010 1.104657 6.774550 7.483843 7.488969 8.699592 8.712757 9.254941 5.579736 5.150145 7.442501 7.461322 7.718487 6.873556 3.818529 3.804102 2.527597 2.533228 1.785513 1.785917 0.000000 2.906000 4.596316 4.155638 2.782980 4.801696 4.293898 2.788290 2.924006 5.107038 5.471796 6.768539 2.197819 1.093157 3.450524 2.159901 3.922870 3.423616 5.850001 4.969825 4.955962 4.712473 2.813765 2.300597 4.986643 6.089545 5.846439 4.741888 6.741876 7.562801 7.251979 0.000000 5.723207 4.601192 4.707022 2.611854 6.011456 5.924796 4.811182 3.799029 4.827026 5.790803 6.404378 2.169383 3.435309 1.093415 3.905914 2.178233 3.428721 6.555434 6.738050 5.928731 6.909993 4.570178 5.374831 3.911127 5.482735 6.702900 5.486162 5.792336 6.956757 7.237712 4.349110 0.000000 4.957725 2.637882 6.910018 4.610516 8.098823 7.703920 6.359572 5.749568 7.218679 8.029942 8.682030 3.468170 3.924367 2.187368 3.424204 1.094130 2.160545 8.774166 8.749813 7.729097 8.535798 5.831384 6.685726 6.353704 7.960276 8.910395 7.515303 8.027792 9.348701 9.391870 5.016475 2.536246 0.000000 C13H16ClFN2 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 0 238.60390319999988 AuxInfo=1/0/N:11,10,6,7,14,16,9,5,13,12,15,17,8,1,2,4,3/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:33ClFNN2CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s9;s10;s4;s12;s12;s1s13;s14;s2s15s16;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7051769 0.1812060 0.1642022 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= 9591 NPrTT= 47990 LenC2= 8382 LenP2D= 26919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.45D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1173.07866511553 -1173.04000775793 0.038657357596 -1173.22337704478 -0.183369286853 -1172.84561110532 0.377765939461 -1173.34493857646 -0.499327471138 -1173.37622781750 -0.031289241041 -1173.38012759218 -0.003899774683 -1173.38034006006 -0.000212467874 -1173.38036844795 -0.000028387893 -1173.38037308891 -0.000004640959 -1173.38044376876 -0.000070679846 -1173.38044395317 -0.000000184411 -1173.38044392208 0.000000031089 -1173.38044402254 -0.000000100458 -1173.38044402981 -0.000000007276 -1173.38044403020 -0.000000000384 -1173.38044403024 -0.000000000042 -1173.38044403025 -0.000000000008 -1173.38044403 18 1.168525678671e+03 -5.272812161560e+03 1.672756313168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 5.68D+02 1.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.39D+02 2.36D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 7.22D-01 1.66D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 7.56D-04 3.51D-03. 61 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 8.41D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 5.89D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.74D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.744 11.149 151.738 -4.245 21.949 119.652 452.456 31.490 263.157 -15.018 69.465 210.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1976.700S 2017-11-26T03:45:56.000+01:00 -100.70117 -24.26924 -14.03322 -13.97930 -9.98631 -9.98138 -9.96696 -9.94914 -9.94654 -9.93229 -9.92035 -9.92027 -9.91664 -9.91483 -9.90679 -9.90143 -9.89043 -9.18000 -7.00609 -6.99193 -6.99146 -1.09826 -0.90347 -0.83534 -0.80149 -0.75531 -0.74474 -0.70003 -0.68685 -0.67297 -0.64492 -0.62454 -0.57045 -0.56619 -0.54899 -0.53832 -0.49364 -0.47860 -0.47190 -0.45915 -0.44349 -0.42829 -0.40842 -0.40248 -0.39139 -0.38987 -0.38819 -0.38609 -0.37902 -0.36807 -0.35982 -0.34903 -0.34213 -0.33997 -0.32736 -0.32579 -0.32115 -0.31000 -0.30514 -0.29791 -0.29302 -0.27619 -0.26585 -0.24093 -0.22167 -0.20115 -0.17355 -0.04833 -0.04382 -0.02204 0.00390 0.06177 0.06601 0.07532 0.07800 0.09117 0.09615 0.10108 0.11140 0.11849 0.12441 0.12726 0.13099 0.13949 0.14801 0.15695 0.16032 0.16663 0.17258 0.17759 0.18198 0.18547 0.19642 0.19981 0.20192 0.21076 0.22066 0.22395 0.23173 0.24938 0.25620 0.25776 0.26380 0.27331 0.27759 0.28674 0.29355 0.30143 0.31015 0.31787 0.32539 0.33485 0.33926 0.34079 0.34492 0.35396 0.36440 0.36618 0.37906 0.38033 0.38451 0.38916 0.39576 0.40355 0.41202 0.41347 0.42392 0.42787 0.44643 0.44822 0.46371 0.46907 0.48777 0.50914 0.51779 0.53203 0.54849 0.55556 0.57353 0.58556 0.60528 0.60991 0.62923 0.64041 0.66331 0.68198 0.70388 0.71910 0.75755 0.77361 0.80081 0.80641 0.85070 0.86326 0.86814 0.88936 0.89702 0.91598 0.92360 0.93115 0.94255 0.95298 0.97199 0.97939 0.99968 1.01504 1.02594 1.03857 1.04942 1.06436 1.07809 1.08529 1.09829 1.11495 1.12405 1.14870 1.17119 1.18354 1.18820 1.19491 1.21715 1.25732 1.31337 1.38607 1.40817 1.44251 1.47951 1.53918 1.94494 5.88062 5.91177 5.91345 8.83002 22.26955 22.43753 22.50163 22.51882 22.53488 22.56239 22.59336 22.60909 22.61679 22.65164 22.65457 22.67779 22.76890 31.51678 31.59869 52.99749 217.73419 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 Cl F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.037234 -0.189841 -0.165699 -0.105446 -0.362682 -0.466299 -0.500598 0.157215 -0.356863 -0.358065 -0.677311 0.286580 -0.308608 -0.378383 -0.287300 -0.319242 0.372199 0.226539 0.222108 0.236982 0.230578 0.267916 0.229162 0.253440 0.198221 0.197532 0.224203 0.219170 0.206476 0.222120 0.252480 0.256409 0.254241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F N N C C C C C C C C C C C C C -0.037234 -0.189841 -0.165699 -0.105446 0.085964 0.001262 -0.003520 0.157215 0.094798 0.063670 -0.029545 0.286580 -0.056128 -0.121974 -0.287300 -0.065001 0.372199 0.00000 2.68692696e+00 7.61265902e-01 -3.51245934e-01 2.59743856e+02 1.11491718e+01 1.51738306e+02 -4.24541730e+00 2.19485733e+01 1.19652254e+02 -8.7188 -6.7256 -0.0006 0.0022 0.0024 2.2412 16.0606 20.9353 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