Gaussian 09 GINC-KIMIK2019 CBGUSER 000180838 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 442.2483191999998 0 1 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2118.inp" -scrdir="/scratch/" chk=000180838.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180838 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 32 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 24 24 24 26 27 28 28 29 29 30 8 9 14 16 16 16 21 21 26 27 23 25 19 23 38 23 25 39 15 17 18 22 21 20 31 19 32 20 33 34 35 36 37 25 26 27 28 29 30 40 30 41 42 1.4515 1.4404 1.7031 1.8516 1.3474 1.3531 1.3539 1.3539 1.3279 1.329 1.2043 1.199 1.4215 1.4309 1.024 1.4368 1.4351 1.0244 1.4087 1.4116 1.4059 1.4859 1.5407 1.3825 1.1007 1.3973 1.0979 1.4216 1.0865 1.1204 1.1019 1.1018 1.1104 1.496 1.4035 1.4035 1.3974 1.3964 1.3986 1.0914 1.3995 1.0911 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 8 9 9 14 19 19 23 23 23 25 1 1 15 14 14 18 1 1 1 2 2 3 14 14 20 15 15 19 12 12 18 17 17 19 4 4 4 5 5 16 15 15 15 35 35 36 10 10 12 25 25 26 11 11 13 6 6 24 7 7 24 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 14 16 14 16 16 23 38 38 25 39 39 15 17 17 18 22 22 2 3 21 3 21 21 20 31 31 19 32 32 18 20 20 19 33 33 5 16 34 16 34 34 35 36 37 36 37 37 12 13 13 26 27 27 13 24 24 24 28 28 24 29 29 30 40 40 30 41 41 29 42 42 120.0598 109.6884 101.3768 112.6278 106.436 104.8611 124.8511 115.9734 119.0763 123.5552 118.8344 117.5587 124.1056 116.6502 119.2306 119.5291 122.6138 117.8548 109.337 108.3953 112.9908 102.4861 113.2472 109.7818 121.6874 119.2673 119.0441 120.4993 119.1573 120.3412 123.1134 116.6667 120.2186 118.8152 120.1012 121.0831 102.2611 112.0499 109.7475 109.2241 109.6127 113.3576 111.7233 112.5723 114.0184 105.999 106.4879 105.4438 124.0483 124.1173 111.8187 121.7787 121.9732 116.1114 123.3053 125.6145 111.0609 118.3532 118.6902 122.9536 118.2399 118.6999 123.0549 118.5476 120.8313 120.6189 118.4758 120.924 120.5975 120.8543 119.5898 119.5559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 23 23 38 38 19 19 38 38 25 25 39 39 23 23 39 39 1 1 17 17 1 1 15 15 14 14 22 22 14 14 14 18 18 18 1 1 1 2 2 2 3 3 3 14 14 31 31 15 15 32 32 12 12 18 18 26 26 27 27 25 25 27 27 25 25 26 26 6 6 24 24 7 7 24 24 26 26 40 40 27 27 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 15 15 15 15 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 15 17 15 17 15 17 2 3 21 2 3 21 2 3 21 18 20 18 20 10 13 10 13 10 12 10 12 11 24 11 24 18 22 18 22 20 31 20 31 19 32 19 32 35 36 37 35 36 37 4 5 34 4 5 34 4 5 34 19 33 19 33 12 20 12 20 17 33 17 33 11 13 11 13 6 28 6 28 7 29 7 29 30 40 30 40 30 41 30 41 29 42 29 42 28 42 28 42 165.0956 -13.5502 28.5831 -150.0627 -86.7422 94.612 -170.5564 78.4556 -43.4513 -44.2524 -155.2403 82.8528 75.3051 -35.6828 -157.5898 -1.4281 178.9937 -177.7581 2.6637 -4.7415 173.8681 171.4833 -9.9071 -22.8834 158.5081 154.4313 -24.1771 -9.8772 171.6403 172.7762 -5.7063 179.7839 0.344 -1.603 178.9571 -179.9479 0.4673 1.3369 -178.2479 0.739 -179.8013 -179.7946 -0.3349 87.5486 -153.3128 -33.2493 -91.9002 27.2384 147.302 -173.8341 -61.2588 61.2759 -48.8225 63.7528 -173.7125 65.0415 177.6168 -59.8485 -0.173 -179.9262 179.4127 -0.3405 -179.1303 0.4335 1.4165 -179.0197 178.873 -1.3764 -0.7182 179.0325 89.4224 -92.1377 -86.1611 92.2788 4.7264 -175.9186 -179.4455 -0.0905 -4.9387 175.9189 179.242 0.0997 179.667 -0.8776 0.314 179.7695 -179.47 1.1224 -0.3314 -179.739 -0.5478 179.5014 179.9955 0.0448 0.5559 -179.4933 179.9655 -0.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 21736 NPrTT= 113240 LenC2= 14883 LenP2D= 45481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.85D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00222 0.00323 0.00451 0.00686 0.00847 0.01263 0.01297 0.01344 0.01407 0.01414 0.01579 0.01701 0.01848 0.01885 0.01925 0.02001 0.02052 0.02065 0.02091 0.02104 0.02108 0.02112 0.02118 0.02125 0.02164 0.02183 0.02444 0.02793 0.04308 0.05365 0.05741 0.05853 0.07097 0.07307 0.07374 0.08160 0.08676 0.09687 0.11272 0.11879 0.15117 0.15676 0.15811 0.15896 0.15997 0.16001 0.16002 0.16007 0.16014 0.16035 0.16088 0.16115 0.16445 0.17586 0.18183 0.20498 0.21821 0.22086 0.22520 0.23009 0.23240 0.23346 0.23504 0.24138 0.24181 0.24625 0.24709 0.24927 0.24997 0.25010 0.25147 0.25178 0.25635 0.26742 0.27819 0.30065 0.30960 0.31776 0.32358 0.32796 0.33471 0.33493 0.33613 0.33689 0.33955 0.34424 0.34654 0.34680 0.35214 0.36291 0.37598 0.39778 0.40154 0.40851 0.41187 0.41673 0.42407 0.43662 0.43712 0.43800 0.44276 0.44668 0.45745 0.45872 0.46164 0.47330 0.47777 0.48690 0.52720 0.52974 0.53441 0.54436 0.55056 0.57700 0.59247 0.67048 0.93919 1.00830 1.03688 RFO step: Lambda=-7.52089658D-08. 1 2 3 0.00199771 0.00000306 0.00000000 0.00000108 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.09790 3.06741 3.57432 3.95340 2.63630 2.66301 2.69684 2.67940 2.63281 2.69136 2.36408 2.36363 2.67705 2.66455 1.93361 2.70083 2.67384 1.93482 2.67655 2.65723 2.67666 2.86546 2.90675 2.65050 2.06862 2.68594 2.06288 2.68888 2.07188 2.08318 2.08991 2.08062 2.08476 2.87131 2.68715 2.67660 2.65607 2.64569 2.66632 2.06524 2.66955 2.06485 2.06665 2.12186 1.87402 1.76483 1.96233 1.89085 1.81700 2.22457 2.01255 2.04483 2.18571 2.06330 2.03407 2.12405 1.99157 2.16677 2.02698 2.16613 2.09007 1.90051 1.84187 1.89566 1.90561 1.98688 1.92749 2.06822 2.09254 2.12233 2.11823 2.08561 2.07933 2.14591 2.04214 2.09514 2.09098 2.08812 2.10408 1.88497 1.90881 1.91064 1.88997 1.91121 1.95680 1.94394 1.92572 1.94450 1.88053 1.86315 1.90369 2.18159 2.17458 1.92666 2.10292 2.18495 1.99336 2.16086 2.13044 1.99188 2.08147 2.04638 2.15505 2.06472 2.03653 2.18194 2.07751 2.07901 2.12666 2.05757 2.09308 2.13253 2.10065 2.09215 2.09037 3.04971 -0.05080 0.67121 -2.42931 -1.37164 1.81104 -2.76462 1.47476 -0.59215 -0.51576 -2.55956 1.65671 1.57612 -0.46769 -2.53460 0.04561 -3.09736 -3.04064 0.09958 -0.12509 2.98899 2.96027 -0.20883 -0.40127 2.76770 2.75622 -0.35800 -0.15206 2.99475 2.97388 -0.16250 -3.09780 0.04637 -0.00152 -3.14053 3.10259 -0.02462 0.00323 -3.12399 -0.00597 3.12852 3.13316 -0.01553 1.15128 -3.04423 -0.92698 -1.98765 0.10003 2.21728 3.00347 -1.22963 0.88085 -1.15934 0.89075 3.00123 0.99147 3.04156 -1.13115 0.00250 3.13966 3.12946 -0.01656 -3.13134 0.01167 0.01733 -3.12285 3.13317 -0.00394 -0.00976 3.13631 0.55531 -2.59139 -2.51514 0.62134 0.10829 -3.05990 -3.09704 0.01796 -0.09234 3.04854 3.11647 -0.02584 3.11571 -0.02162 0.00021 -3.13711 -3.12761 0.01438 0.01469 -3.12651 -0.01288 3.13466 3.12433 -0.01132 0.00592 3.14157 -3.13608 -0.00043 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00007 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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-0.00004 0.00001 0.00029 -0.00003 0.00040 0.00008 -0.00033 -0.00039 -0.00003 -0.00009 0.00064 0.00049 0.00069 0.00054 -0.00003 0.00037 -0.00008 0.00032 -0.00059 -0.00004 -0.00055 0.00000 0.00008 0.00018 -0.00031 -0.00021 0.00021 0.00023 -0.00033 -0.00031 -0.00005 0.00019 -0.00015 0.00009 0.00035 0.00011 0.00032 0.00009 0.00009 -0.00016 -0.00027 0.00049 0.00007 -0.00003 0.00001 0.00008 -0.00001 -0.00006 0.00007 -0.00011 -0.00001 0.00012 0.00001 -0.00019 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00013 0.00008 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00028 -0.00006 0.00037 -0.00014 -0.00011 -0.00009 0.00021 0.00023 -0.00012 -0.00013 -0.00007 0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00017 -0.00029 -0.00004 0.00001 0.00004 0.00009 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00004 0.00014 -0.00008 -0.00001 -0.00017 0.00011 0.00007 -0.00010 0.00014 -0.00005 0.00027 -0.00006 -0.00022 0.00007 -0.00011 0.00005 0.00005 -0.00006 0.00001 -0.00003 0.00009 -0.00006 0.00004 0.00007 -0.00011 -0.00002 0.00003 -0.00002 -0.00044 -0.00063 -0.00045 -0.00064 -0.00078 -0.00097 -0.00130 -0.00125 -0.00117 -0.00127 -0.00122 -0.00114 -0.00123 -0.00118 -0.00111 -0.00112 -0.00095 -0.00144 -0.00127 0.00007 0.00025 0.00039 0.00056 0.00260 0.00243 0.00366 0.00349 0.00158 0.00151 0.00054 0.00047 -0.00027 -0.00021 -0.00007 0.00000 0.00023 0.00032 0.00004 0.00013 -0.00005 -0.00020 -0.00012 -0.00026 -0.00169 -0.00151 -0.00155 -0.00162 -0.00144 -0.00148 0.00006 0.00009 0.00004 0.00027 0.00030 0.00025 0.00038 0.00041 0.00036 0.00010 0.00009 0.00001 0.00001 0.00037 0.00019 0.00052 0.00034 -0.00039 -0.00038 -0.00021 -0.00021 0.00005 0.00012 0.00029 0.00036 0.00022 0.00061 0.00002 0.00040 -0.00055 -0.00031 -0.00032 -0.00008 0.00000 0.00010 -0.00038 -0.00028 -0.00001 0.00012 -0.00025 -0.00012 0.00002 0.00010 -0.00008 0.00000 0.00028 0.00020 0.00014 0.00006 3.09799 3.06725 3.57405 3.95389 2.63637 2.66298 2.69686 2.67948 2.63280 2.69131 2.36415 2.36352 2.67704 2.66467 1.93362 2.70064 2.67387 1.93482 2.67655 2.65721 2.67667 2.86546 2.90662 2.65050 2.06862 2.68594 2.06286 2.68890 2.07188 2.08318 2.08988 2.08060 2.08478 2.87144 2.68724 2.67657 2.65607 2.64567 2.66633 2.06522 2.66956 2.06484 2.06666 2.12186 1.87409 1.76455 1.96227 1.89122 1.81686 2.22445 2.01246 2.04505 2.18594 2.06318 2.03395 2.12398 1.99167 2.16675 2.02698 2.16616 2.09005 1.90068 1.84158 1.89562 1.90563 1.98692 1.92758 2.06824 2.09254 2.12231 2.11824 2.08558 2.07934 2.14594 2.04212 2.09512 2.09098 2.08813 2.10407 1.88497 1.90889 1.91063 1.88996 1.91119 1.95675 1.94393 1.92572 1.94446 1.88066 1.86307 1.90368 2.18142 2.17469 1.92673 2.10282 2.18509 1.99331 2.16113 2.13038 1.99166 2.08154 2.04626 2.15510 2.06476 2.03647 2.18195 2.07748 2.07910 2.12660 2.05761 2.09315 2.13243 2.10063 2.09219 2.09035 3.04927 -0.05143 0.67075 -2.42995 -1.37242 1.81006 -2.76592 1.47351 -0.59333 -0.51703 -2.56078 1.65557 1.57488 -0.46887 -2.53571 0.04449 -3.09831 -3.04208 0.09831 -0.12502 2.98924 2.96066 -0.20827 -0.39867 2.77013 2.75988 -0.35451 -0.15048 2.99626 2.97442 -0.16203 -3.09807 0.04617 -0.00158 -3.14053 3.10283 -0.02431 0.00328 -3.12386 -0.00603 3.12832 3.13304 -0.01580 1.14959 -3.04574 -0.92853 -1.98927 0.09858 2.21580 3.00353 -1.22953 0.88089 -1.15907 0.89106 3.00148 0.99185 3.04198 -1.13078 0.00260 3.13975 3.12948 -0.01656 -3.13097 0.01186 0.01785 -3.12251 3.13278 -0.00432 -0.00997 3.13610 0.55537 -2.59127 -2.51484 0.62170 0.10852 -3.05929 -3.09702 0.01836 -0.09288 3.04823 3.11615 -0.02592 3.11571 -0.02152 -0.00017 -3.13739 -3.12763 0.01450 0.01443 -3.12663 -0.01286 3.13476 3.12424 -0.01132 0.00620 -3.14142 -3.13594 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.009131 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.210856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 22 24 24 24 26 27 28 28 29 29 30 8 9 14 16 16 16 21 21 26 27 23 25 19 23 38 23 25 39 15 17 18 22 21 20 31 19 32 20 33 34 35 36 37 25 26 27 28 29 30 40 30 41 42 1.6393 1.6232 1.8914 2.0921 1.3951 1.4092 1.4271 1.4179 1.3932 1.4242 1.251 1.2508 1.4166 1.41 1.0232 1.4292 1.4149 1.0239 1.4164 1.4061 1.4164 1.5163 1.5382 1.4026 1.0947 1.4213 1.0916 1.4229 1.0964 1.1024 1.1059 1.101 1.1032 1.5194 1.422 1.4164 1.4055 1.4 1.411 1.0929 1.4127 1.0927 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 8 9 9 14 19 19 23 23 23 25 1 1 15 14 14 18 1 1 1 2 2 3 14 14 20 15 15 19 12 12 18 17 17 19 4 4 4 5 5 16 15 15 15 35 35 36 10 10 12 25 25 26 11 11 13 6 6 24 7 7 24 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 9 14 16 14 16 16 23 38 38 25 39 39 15 17 17 18 22 22 2 3 21 3 21 21 20 31 31 19 32 32 18 20 20 19 33 33 5 16 34 16 34 34 35 36 37 36 37 37 12 13 13 26 27 27 13 24 24 24 28 28 24 29 29 30 40 40 30 41 41 29 42 42 121.5736 107.3735 101.1175 112.4332 108.3378 104.1064 127.4583 115.3106 117.1604 125.2321 118.2182 116.5439 121.6994 114.1086 124.1467 116.1372 124.1104 119.7523 108.8912 105.5313 108.6134 109.1835 113.8396 110.437 118.5003 119.8937 121.6007 121.3658 119.4964 119.1366 122.9515 117.006 120.0425 119.8044 119.6404 120.5547 108.001 109.3668 109.4714 108.2871 109.504 112.1164 111.3796 110.3353 111.4114 107.7462 106.7505 109.0734 124.996 124.5945 110.3893 120.4885 125.1885 114.211 123.8081 122.0651 114.1261 119.2594 117.2487 123.4754 118.2995 116.6845 125.0159 119.0326 119.1184 121.8485 117.8903 119.9245 122.1852 120.3583 119.8716 119.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 9 9 16 16 8 8 8 9 9 9 14 14 14 23 23 38 38 19 19 38 38 25 25 39 39 23 23 39 39 1 1 17 17 1 1 15 15 14 14 22 22 14 14 14 18 18 18 1 1 1 2 2 2 3 3 3 14 14 31 31 15 15 32 32 12 12 18 18 26 26 27 27 25 25 27 27 25 25 26 26 6 6 24 24 7 7 24 24 26 26 40 40 27 27 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 23 23 23 23 23 23 23 23 25 25 25 25 15 15 15 15 17 17 17 17 18 18 18 18 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 15 17 15 17 15 17 2 3 21 2 3 21 2 3 21 18 20 18 20 10 13 10 13 10 12 10 12 11 24 11 24 18 22 18 22 20 31 20 31 19 32 19 32 35 36 37 35 36 37 4 5 34 4 5 34 4 5 34 19 33 19 33 12 20 12 20 17 33 17 33 11 13 11 13 6 28 6 28 7 29 7 29 30 40 30 40 30 41 30 41 29 42 29 42 28 42 28 174.7358 -2.9106 38.4573 -139.189 -78.5889 103.7647 -158.4011 84.4975 -33.9279 -29.5508 -146.6522 94.9224 90.3048 -26.7966 -145.222 2.6135 -177.4655 -174.2156 5.7053 -7.1671 171.2568 169.6111 -11.965 -22.9909 158.5777 157.9198 -20.5117 -8.7122 171.5865 170.3909 -9.3105 -177.4908 2.6569 -0.0868 -179.9391 177.7656 -1.4109 0.1853 -178.9912 -0.3422 179.251 179.5169 -0.8899 65.9633 -174.4215 -53.1119 -113.884 5.7312 127.0408 172.086 -70.4524 50.4689 -66.4251 51.0365 171.9578 56.8072 174.2688 -64.8099 0.1434 179.8892 179.3051 -0.9491 -179.4127 0.6687 0.9927 -178.9259 179.5174 -0.226 -0.5592 179.6974 31.8172 -148.4757 -144.1067 35.6004 6.2047 -175.3191 -177.4471 1.029 -5.2905 174.6685 178.5604 -1.4807 178.5168 -1.2387 0.0122 -179.7433 -179.199 0.8238 0.8414 -179.1358 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.2483191999998 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626072 0.000000 2.615433 2.105901 0.000000 4.051909 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AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865796 0.000000 2.818037 2.285623 0.000000 4.267231 2.949386 2.806652 0.000000 3.314214 2.786961 3.635971 2.301664 0.000000 12.162435 12.720248 11.805215 14.569770 15.005886 0.000000 10.050060 11.421211 9.918639 12.626587 13.029519 4.862514 0.000000 1.639337 4.056672 3.430897 4.374812 3.464370 12.985928 10.297323 0.000000 1.623204 3.147599 4.073497 5.088025 3.550486 12.720583 10.992913 2.847588 0.000000 7.083849 7.810146 7.163024 9.923226 10.006352 5.199407 5.088029 8.079164 7.528992 0.000000 9.849388 10.727584 9.960016 12.751737 12.873130 2.771442 4.118309 10.691705 10.285139 2.920259 0.000000 6.081420 7.403007 6.221910 8.997917 9.136707 6.410274 4.179534 6.660698 6.911804 2.361465 4.239626 0.000000 8.354737 9.393677 8.244578 11.047309 11.343548 4.151809 2.741618 8.986859 9.098704 2.374448 2.352855 2.331313 0.000000 1.891449 3.763165 3.057653 5.435672 5.043015 10.302696 8.220831 2.848991 2.924995 5.281298 8.005192 4.196300 6.463322 0.000000 2.898117 3.952473 3.671552 6.168989 5.831783 9.401113 7.962402 4.173937 3.386362 4.252924 7.095009 3.785622 5.839018 1.416367 0.000000 2.092050 1.395071 1.409203 2.420445 2.396891 12.679715 10.858232 2.895979 3.024607 7.785317 10.653344 6.959487 9.085096 3.143738 3.807370 0.000000 2.779853 4.881398 3.599643 5.980843 5.797419 10.080834 7.386952 2.969524 4.041308 5.376465 7.843589 3.712455 6.033351 1.406145 2.493829 3.982217 0.000000 4.183531 5.217057 4.610400 7.299461 7.172866 8.018789 6.655592 5.240418 4.746861 2.900692 5.712051 2.493486 4.435048 2.404141 1.416427 5.036528 2.831678 0.000000 4.668254 6.085712 4.991376 7.731214 7.745552 7.671526 5.530538 5.325311 5.523610 2.993745 5.419180 1.416633 3.702367 2.780787 2.474315 5.611988 2.444546 1.421339 0.000000 4.106582 5.943000 4.556934 7.139777 7.141162 8.815786 5.988211 4.356410 5.229780 4.393778 6.629960 2.421177 4.711064 2.413847 2.871073 5.168482 1.402586 2.463708 1.422897 0.000000 2.965961 2.459041 2.421909 1.427108 1.417880 14.092390 11.996220 3.037445 3.802027 9.247689 12.082459 8.239904 10.410609 4.375934 5.248319 1.538188 4.963328 6.469149 6.899289 6.240331 0.000000 3.280398 3.468382 4.052147 6.178037 5.658525 10.005736 9.180770 4.847769 3.149782 4.883031 7.743262 5.030370 6.836611 2.591171 1.516336 3.857995 3.897644 2.537167 3.855102 4.387200 5.334480 0.000000 7.086268 8.094383 7.120249 9.922640 10.091120 5.153777 3.992377 7.854983 7.743498 1.251015 2.942942 1.410019 1.429219 5.204807 4.463430 7.854728 4.969730 3.048630 2.534694 3.771364 9.231862 5.417658 0.000000 10.813642 11.772400 10.573085 13.361802 13.773610 2.428935 2.438692 11.396675 11.552513 4.439680 2.427130 4.760169 2.463376 8.922466 8.283409 11.486880 8.429583 6.872888 6.154700 7.068219 12.798628 9.202834 3.830291 0.000000 9.602594 10.556120 9.537732 12.343564 12.607821 2.878618 2.969444 10.306392 10.226910 2.990229 1.250778 3.662820 1.414933 7.717853 6.968260 10.346986 7.373051 5.552129 4.992838 6.069532 11.715092 7.811665 2.525457 1.519429 0.000000 12.027616 12.799676 11.674629 14.452854 14.927760 1.393225 3.695979 12.689817 12.716278 5.356216 2.975936 6.046266 3.716834 10.140480 9.401927 12.606916 9.732130 7.992937 7.406388 8.394452 13.952616 10.198199 4.979140 1.421981 2.554041 0.000000 11.039103 12.191620 10.784812 13.531807 13.996194 3.672348 1.424209 11.425200 11.911253 5.311426 3.667352 5.004391 3.011323 9.169719 8.735618 11.750563 8.472033 7.362796 6.410705 7.074255 12.962728 9.820258 4.432154 1.416396 2.606766 2.383308 0.000000 13.234760 14.028134 12.789804 15.544503 16.109434 2.389508 4.204486 13.812259 13.993076 6.720701 4.348430 7.211287 4.915773 11.347278 10.681493 13.781319 10.845751 9.275986 8.595946 9.481903 15.084070 11.530551 6.254256 2.490454 3.867638 1.405531 2.780758 0.000000 12.316954 13.460367 11.961643 14.669206 15.225532 4.199386 2.404027 12.626248 13.243263 6.685082 4.862779 6.339668 4.395886 10.463754 10.082988 12.980897 9.698463 8.723582 7.730683 8.302535 14.148005 11.187484 5.817906 2.498398 3.908097 2.807099 1.400037 2.449727 0.000000 13.363378 14.332642 12.919831 15.643996 16.245644 3.681580 3.694314 13.778427 14.231748 7.288759 5.124444 7.330800 5.182753 11.489108 10.984505 13.951629 10.825656 9.596076 8.732816 9.435843 15.172391 11.978313 6.601906 2.875006 4.391389 2.427174 2.409576 1.410955 1.412664 0.000000 2.833248 5.151081 3.734527 5.749967 5.535273 10.992846 7.959898 2.392610 4.229907 6.423943 8.791935 4.604093 6.891788 2.170220 3.470420 4.032964 1.094668 3.925749 3.449152 2.185085 4.692930 4.761200 5.929950 9.223048 8.254041 10.558696 9.134371 11.610928 10.295250 11.486595 0.000000 5.066860 5.749349 5.377104 8.037924 7.930017 7.345044 6.657856 6.247171 5.417689 2.171052 5.055930 2.733597 4.162218 3.403080 2.172681 5.789609 3.923086 1.091631 2.173193 3.446472 7.280808 2.731128 2.741847 6.486023 5.081298 7.483473 7.170467 8.821338 8.549983 9.290625 5.017222 0.000000 4.943601 6.868950 5.281028 7.761753 7.862438 8.832753 5.450106 4.890057 6.144858 4.912285 6.773920 2.642734 4.691614 3.410648 3.967463 5.976526 2.165723 3.460432 2.193819 1.096390 6.901458 5.483574 4.050450 6.870410 6.060511 8.245600 6.661849 9.221789 7.797349 9.018251 2.518546 4.355094 0.000000 3.043960 3.404065 2.760097 2.073808 2.066234 14.204021 11.743325 2.524077 4.124010 9.424258 12.174337 8.157921 10.376594 4.397028 5.494099 2.204098 4.687537 6.630025 6.845826 5.984687 1.102374 5.845225 9.267796 12.746505 11.726024 13.958109 12.793920 15.043067 13.939368 15.031275 4.191020 7.544470 6.504030 0.000000 3.306546 2.604478 3.445650 5.397001 5.101153 10.525545 9.776169 4.897838 3.295177 5.534407 8.435395 5.664075 7.440492 2.969264 2.178304 3.248907 4.292403 3.236542 4.478783 4.903531 4.735277 1.105931 6.058751 9.782828 8.446241 10.738296 10.393844 12.046016 11.731244 12.499107 5.057352 3.443422 5.980204 5.395118 0.000000 4.368979 4.365858 4.957864 7.136193 6.696331 9.322569 8.997236 5.912960 4.145444 4.320975 7.099417 4.977574 6.485384 3.479148 2.161450 4.881497 4.654036 2.611760 4.031493 4.868018 6.377376 1.101016 5.073998 8.742809 7.307631 9.638977 9.496301 11.002717 10.873550 11.562142 5.612643 2.342173 5.942701 6.917269 1.782583 0.000000 3.085681 3.572297 4.519109 6.306788 5.379747 10.835795 9.911633 4.659421 2.439801 5.680424 8.452678 5.757834 7.630983 2.889024 2.176631 3.987639 4.237626 3.311112 4.538586 4.907247 5.318178 1.103210 6.205242 10.004570 8.582268 11.026533 10.602822 12.370895 11.982525 12.805049 4.967481 3.559828 5.984720 5.827517 1.772968 1.795315 0.000000 6.530860 8.052313 6.675790 9.398910 9.580544 6.565318 3.529210 6.877511 7.474746 3.232078 4.546953 1.023221 2.424476 4.698988 4.545097 7.462594 3.924506 3.372758 2.072016 2.525884 8.633910 5.891288 2.086223 4.614483 3.769954 5.988007 4.569605 7.025972 5.831015 6.952889 4.637992 3.735755 2.298585 8.427868 6.509871 5.928878 6.565119 0.000000 8.477756 9.603963 8.236873 11.007567 11.416500 4.600471 2.019758 8.945492 9.373155 3.237236 3.223815 2.471673 1.023860 6.603602 6.175520 9.165244 5.979052 4.828523 3.855196 4.604574 10.405116 7.311670 2.115363 2.544175 2.084495 3.890122 2.598096 4.885053 3.911368 4.886830 6.726197 4.754973 4.369816 10.281675 7.859852 7.088162 8.116434 2.180954 0.000000 14.133381 14.804988 13.630310 16.374919 16.970386 2.590940 5.296992 14.770797 14.851431 7.461789 5.004705 8.157462 5.841186 12.249560 11.516805 14.624224 11.810525 10.115366 9.521036 10.463239 15.951845 12.283555 7.120268 3.462774 4.712901 2.159829 3.873147 1.092879 3.450979 2.193748 12.604233 9.588124 10.247446 15.953737 12.775292 11.694747 13.136016 8.036137 5.887729 0.000000 12.562023 13.830855 12.213913 14.863462 15.443115 5.291771 2.605170 12.732241 13.564627 7.401378 5.784199 6.738551 5.044245 10.750746 10.506392 13.251033 9.866177 9.192957 8.085370 8.483695 14.337931 11.700585 6.422681 3.470597 4.768555 3.899274 2.163403 3.452723 1.092669 2.198622 10.360534 9.135683 7.853070 14.048986 12.239233 11.474153 12.473102 6.091013 4.398998 4.376472 0.000000 14.367481 15.338358 13.867915 16.564024 17.221452 4.560277 4.574725 14.732828 15.271011 8.377766 6.191483 8.362228 6.254739 12.502536 12.034667 14.930451 11.795416 10.654273 9.758716 10.405691 16.121172 13.046736 7.677120 3.968615 5.484531 3.420251 3.405406 2.173446 2.173884 1.093625 12.416413 10.368649 9.934313 15.953552 13.551342 12.642214 13.879372 7.936992 5.904435 2.532429 2.537796 0.000000 0.4163836 0.0390046 0.0382045 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= 300 300 300 300 300 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 21736 NPrTT= 113240 LenC2= 14694 LenP2D= 44658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.53D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 295 296 297 300 300 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2059.48245945833 -2058.76566653164 0.716792926689 -2060.06004557213 -1.294379040493 -2060.13003866260 -0.069993090468 -2060.27164083783 -0.141602175225 -2060.32204012972 -0.050399291895 -2060.32829538281 -0.006255253093 -2060.32865562777 -0.000360244954 -2060.32873981295 -0.000084185182 -2060.32874542406 -0.000005611112 -2060.32875900070 -0.000013576640 -2060.32876345538 -0.000004454679 -2060.32876053494 0.000002920438 -2060.32876501810 -0.000004483153 -2060.32876516955 -0.000000151456 -2060.32876517455 -0.000000004997 -2060.32876517464 -0.000000000093 -2060.32876517472 -0.000000000075 -2060.32876517477 -0.000000000053 -2060.32876517 19 2.055169553078e+03 -1.100584522499e+04 3.814743654684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 939524096 MDV= 939298003 LenX= 939298003 LenY= 939187338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49387608e+00 -2.88855213e+00 1.22448071e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 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 -0.060985989 -0.058236324 -0.056513509 0.007263804 0.032054493 -0.052739355 -0.032107160 -0.053281250 0.018161604 0.003505955 -0.048336138 -0.039915415 0.029018190 0.056086502 0.008998070 0.031796700 0.000630268 -0.051381539 0.020386945 0.032964376 0.047325500 0.057535392 -0.072121103 0.165004964 0.069077827 0.173910931 -0.058853464 0.012251346 0.047985425 -0.045661355 -0.005433300 0.071066609 -0.022945641 -0.003839194 0.004199043 -0.005950361 0.001727740 0.000777043 0.001239236 -0.074681346 -0.009504448 0.002462330 0.001294561 0.003744496 -0.004462829 0.030909902 -0.021702238 -0.008347475 0.014679106 -0.010373756 0.011985989 0.000360034 0.008805153 -0.008787279 -0.017579166 -0.012195360 0.009218982 -0.005224367 0.005182180 -0.004849149 -0.017090745 -0.008470792 0.040143986 0.011471891 0.023206974 -0.015000946 -0.009847697 -0.050472172 0.048515108 -0.009435577 -0.004853731 0.000107209 0.020802927 -0.065685830 0.024184739 -0.024384592 -0.001797273 0.037480619 -0.015858751 -0.024714953 -0.034221938 -0.004376497 -0.004584691 -0.005622868 -0.006228242 -0.001219939 0.005645852 -0.008992608 -0.005694243 0.001232122 -0.000656510 0.002337282 -0.002743470 0.003505682 -0.002465438 0.004492074 -0.003071136 -0.003575640 0.003833321 -0.007295799 0.004118323 -0.007652286 0.001270243 -0.002986157 -0.002147796 -0.005187039 -0.002499797 0.000623058 -0.005053616 -0.006279966 -0.000831881 -0.000943908 0.001712365 -0.001235024 -0.001334060 0.000822697 -0.000778266 0.001828329 0.000171597 -0.002324532 0.001266524 0.001604966 0.002265957 -0.000345797 -0.000329483 0.000045658 0.173910931 0.033878928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2060.44942495472 -2060.44946089445 -0.000035939724 -2060.44945688400 0.000004010446 -2060.44946119631 -0.000004312309 -2060.44946127097 -0.000000074662 -2060.44946131706 -0.000000046090 -2060.44946132244 -0.000000005383 -2060.44946132259 -0.000000000150 -2060.44946132260 -0.000000000008 -2060.44946132262 -0.000000000014 -2060.44946132 10 2.052083819283e+03 -1.082438672442e+04 3.726417540514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353290 IEndB= 353290 NGot= 939524096 MDV= 939298003 LenX= 939298003 LenY= 939187338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.394456 57.395328 57.397345 57.397188 57.383576 57.386582 80.073054 80.073367 105.856088 105.852485 105.845984 105.844882 135.445167 135.436026 135.436641 135.435988 135.439097 135.433463 495.430073 2.052083819283D+03 PT14551.800S 2017-09-20T07:37:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S F F F F F F O O O O N N C C C C 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 1.047662 -0.100075 -0.113755 -0.139860 -0.136387 -0.139376 -0.144239 -0.579029 -0.527187 -0.167523 -0.103539 -0.519929 -0.484726 -0.390424 0.555778 0.052250 -0.174594 -0.482019 0.540016 -0.488257 0.106408 -0.869546 0.318425 -0.175449 0.191796 0.274051 0.280094 -0.402131 -0.403401 -0.124331 0.285329 0.320335 0.242925 0.235373 0.261996 0.242505 0.302598 0.307976 0.319829 0.267677 0.267198 0.245556 0.00000 -24.30937 -24.30511 -18.78928 -18.78537 -18.77635 -18.77497 -14.08221 -14.07482 -10.12624 -10.10399 -10.07381 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0.75134 0.55072 0.90167 0.82423 0.91043 0.14427 0.17420 0.13365 1.17432 0.81414 0.74975 0.54816 0.87959 0.83795 0.92213 0.06944 0.20419 0.17398 1.17443 0.81416 0.76025 0.51445 0.91477 0.80975 0.87334 0.11515 0.17451 -0.00597 0.50442 0.19435 0.50309 0.17712 0.51322 0.24741 0.50222 0.23308 0.50557 0.23768 0.51049 0.24730 0.50094 0.21474 0.49515 0.19133 0.48778 0.17642 0.50714 0.22103 0.50723 0.22349 0.51244 0.23599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S F F F F F F O O O O N N C C C C 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 0.856024 -0.117823 -0.138075 -0.172264 -0.159937 -0.154073 -0.220922 -0.548879 -0.489063 -0.199388 -0.150261 -0.503186 -0.492390 -0.272120 0.531889 0.164545 -0.210130 -0.510559 0.532698 -0.476458 0.125493 -0.822011 0.300422 -0.094525 0.220255 0.259226 0.288649 -0.378989 -0.373667 -0.144846 0.301233 0.319796 0.239376 0.264697 0.256753 0.242210 0.284319 0.313521 0.335793 0.271824 0.269282 0.251563 0.00000 -3.81966123e+00 -2.74629077e+00 1.51956746e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7086 -6.9804 3.8624 12.5658 -181.1249 -185.2374 -182.8643 19.2746 -17.9700 -3.9856 1.9506 -2.1618 0.2112 19.2746 -17.9700 -3.9856 -986.2664 -16.0356 31.0106 -85.3804 -261.8593 54.5250 -52.9394 -17.8876 25.1909 -49.0204 -26745.8259 -1570.7227 -1564.7301 569.3165 -545.6500 -436.4646 133.0337 -623.9722 149.9989 -5072.4016 -5171.9032 -494.4126 -140.4473 -220.7957 -94.4830 0 -2060.4494613 4.518E-9 2.176E-5 1.4502383,-1.6072815,0.1570432,14.330218,-13.3602889,-2.9631644 C01 [X(C17H12F6N2O4S1)] -3.8196612 -2.7462908 1.5195675 @ -0.000043243 0.000046300 -0.000030542 0.000006219 0.000011700 -0.000016371 -0.000021126 0.000002339 0.000014405 0.000005415 -0.000015196 0.000002187 0.000010834 0.000014858 0.000005705 -0.000025747 -0.000015387 -0.000006847 -0.000054371 -0.000006871 -0.000037187 0.000002071 -0.000001096 0.000013082 -0.000012111 -0.000011991 0.000002433 0.000022606 0.000032603 -0.000017910 -0.000010095 -0.000026701 0.000015557 0.000003759 -0.000008515 0.000002251 -0.000073418 -0.000007023 0.000004882 0.000024066 -0.000016030 0.000024004 0.000011996 0.000019367 -0.000005027 0.000048833 -0.000049909 0.000034142 0.000012743 -0.000001135 -0.000022823 -0.000012943 -0.000018347 -0.000007994 0.000006445 0.000003915 -0.000007497 -0.000008363 0.000013406 0.000012978 -0.000037191 0.000015855 -0.000012199 -0.000014031 -0.000011288 -0.000025392 -0.000008248 -0.000025156 0.000008158 0.000051247 -0.000011354 0.000084468 0.000041640 0.000042406 -0.000054911 0.000009025 -0.000038302 -0.000028544 0.000032463 0.000031693 0.000012912 -0.000007291 0.000024834 -0.000024266 0.000016929 0.000005360 -0.000000349 -0.000017254 -0.000011794 0.000015824 -0.000001544 0.000010230 0.000003377 0.000002380 0.000012873 0.000007274 -0.000000819 0.000013176 0.000003746 0.000001103 0.000005794 -0.000001019 0.000011066 -0.000004453 0.000013131 0.000001991 -0.000008997 0.000000256 0.000000614 0.000003829 -0.000005530 0.000001959 -0.000010935 -0.000002382 0.000024262 -0.000001231 0.000013058 -0.000000467 -0.000006996 0.000007299 -0.000001157 -0.000002527 -0.000001652 -0.000000249 0.000000697 0.000007316 442.2483191999998 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000180838 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H12F6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 442.2483191999998 0 1 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3312.inp" -scrdir="/scratch/" chk=000180838-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 000180838 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 32 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000054 0.076956 0.026497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2985.4358919657 332 780 332 115 115 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.2483191999998 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865796 0.000000 2.818037 2.285623 0.000000 4.267230 2.949385 2.806652 0.000000 3.314214 2.786961 3.635971 2.301664 0.000000 12.162434 12.720248 11.805214 14.569770 15.005886 0.000000 10.050060 11.421212 9.918639 12.626587 13.029519 4.862515 0.000000 1.639337 4.056672 3.430897 4.374812 3.464370 12.985929 10.297324 0.000000 1.623205 3.147599 4.073498 5.088025 3.550486 12.720583 10.992914 2.847589 0.000000 7.083848 7.810145 7.163023 9.923225 10.006352 5.199407 5.088030 8.079164 7.528992 0.000000 9.849387 10.727585 9.960015 12.751737 12.873129 2.771442 4.118309 10.691705 10.285139 2.920259 0.000000 6.081419 7.403006 6.221910 8.997917 9.136706 6.410274 4.179535 6.660698 6.911804 2.361465 4.239626 0.000000 8.354736 9.393677 8.244577 11.047309 11.343548 4.151810 2.741619 8.986859 9.098704 2.374448 2.352855 2.331313 0.000000 1.891449 3.763165 3.057654 5.435672 5.043015 10.302696 8.220831 2.848991 2.924995 5.281298 8.005191 4.196300 6.463321 0.000000 2.898117 3.952473 3.671552 6.168989 5.831783 9.401113 7.962403 4.173937 3.386363 4.252923 7.095008 3.785621 5.839018 1.416367 0.000000 2.092050 1.395070 1.409204 2.420444 2.396891 12.679715 10.858232 2.895980 3.024607 7.785317 10.653343 6.959487 9.085096 3.143738 3.807370 0.000000 2.779852 4.881397 3.599643 5.980843 5.797419 10.080835 7.386953 2.969524 4.041308 5.376465 7.843589 3.712455 6.033351 1.406145 2.493829 3.982217 0.000000 4.183530 5.217057 4.610400 7.299461 7.172865 8.018789 6.655592 5.240418 4.746861 2.900692 5.712051 2.493485 4.435048 2.404141 1.416427 5.036528 2.831678 0.000000 4.668254 6.085712 4.991376 7.731214 7.745552 7.671526 5.530538 5.325312 5.523611 2.993745 5.419180 1.416633 3.702366 2.780788 2.474315 5.611988 2.444547 1.421339 0.000000 4.106583 5.943001 4.556935 7.139777 7.141162 8.815786 5.988211 4.356411 5.229781 4.393778 6.629960 2.421177 4.711063 2.413847 2.871074 5.168482 1.402587 2.463708 1.422897 0.000000 2.965961 2.459040 2.421909 1.427108 1.417879 14.092390 11.996221 3.037445 3.802027 9.247688 12.082458 8.239904 10.410609 4.375934 5.248319 1.538188 4.963328 6.469148 6.899289 6.240331 0.000000 3.280398 3.468382 4.052147 6.178037 5.658525 10.005736 9.180770 4.847769 3.149782 4.883030 7.743262 5.030369 6.836611 2.591171 1.516336 3.857995 3.897644 2.537167 3.855103 4.387200 5.334479 0.000000 7.086268 8.094383 7.120249 9.922640 10.091120 5.153778 3.992377 7.854983 7.743498 1.251016 2.942942 1.410019 1.429219 5.204807 4.463430 7.854728 4.969731 3.048630 2.534694 3.771363 9.231862 5.417658 0.000000 10.813641 11.772400 10.573084 13.361801 13.773609 2.428935 2.438693 11.396675 11.552513 4.439680 2.427130 4.760169 2.463376 8.922466 8.283408 11.486880 8.429583 6.872888 6.154699 7.068219 12.798628 9.202834 3.830291 0.000000 9.602593 10.556119 9.537732 12.343564 12.607821 2.878619 2.969444 10.306392 10.226910 2.990229 1.250778 3.662820 1.414933 7.717852 6.968259 10.346985 7.373051 5.552129 4.992837 6.069531 11.715092 7.811664 2.525457 1.519429 0.000000 12.027616 12.799676 11.674629 14.452854 14.927760 1.393225 3.695979 12.689817 12.716278 5.356216 2.975936 6.046266 3.716834 10.140480 9.401927 12.606916 9.732130 7.992937 7.406387 8.394452 13.952616 10.198199 4.979140 1.421981 2.554041 0.000000 11.039102 12.191620 10.784812 13.531806 13.996194 3.672348 1.424208 11.425200 11.911253 5.311427 3.667352 5.004391 3.011323 9.169719 8.735617 11.750563 8.472033 7.362796 6.410705 7.074254 12.962728 9.820257 4.432153 1.416396 2.606766 2.383308 0.000000 13.234759 14.028134 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5.929949 9.223047 8.254040 10.558695 9.134370 11.610927 10.295249 11.486594 0.000000 5.066859 5.749349 5.377104 8.037923 7.930016 7.345044 6.657856 6.247171 5.417689 2.171052 5.055930 2.733596 4.162218 3.403079 2.172681 5.789609 3.923086 1.091631 2.173193 3.446473 7.280808 2.731128 2.741848 6.486023 5.081298 7.483473 7.170467 8.821338 8.549983 9.290624 5.017222 0.000000 4.943601 6.868949 5.281028 7.761752 7.862437 8.832753 5.450106 4.890057 6.144858 4.912285 6.773919 2.642735 4.691614 3.410647 3.967462 5.976526 2.165723 3.460431 2.193818 1.096389 6.901457 5.483574 4.050450 6.870410 6.060510 8.245600 6.661849 9.221788 7.797349 9.018251 2.518545 4.355094 0.000000 3.043960 3.404065 2.760097 2.073807 2.066234 14.204021 11.743325 2.524077 4.124010 9.424258 12.174337 8.157921 10.376593 4.397028 5.494099 2.204098 4.687537 6.630025 6.845826 5.984688 1.102374 5.845225 9.267796 12.746505 11.726024 13.958109 12.793920 15.043067 13.939367 15.031275 4.191021 7.544470 6.504029 0.000000 3.306545 2.604478 3.445650 5.397000 5.101152 10.525546 9.776170 4.897838 3.295177 5.534407 8.435395 5.664075 7.440493 2.969265 2.178305 3.248907 4.292403 3.236542 4.478784 4.903532 4.735276 1.105931 6.058752 9.782828 8.446241 10.738296 10.393845 12.046016 11.731244 12.499107 5.057353 3.443422 5.980203 5.395118 0.000000 4.368978 4.365858 4.957864 7.136193 6.696331 9.322569 8.997237 5.912960 4.145444 4.320975 7.099417 4.977573 6.485384 3.479148 2.161450 4.881497 4.654036 2.611760 4.031493 4.868019 6.377375 1.101016 5.073999 8.742809 7.307631 9.638977 9.496301 11.002717 10.873550 11.562142 5.612643 2.342174 5.942701 6.917269 1.782583 0.000000 3.085680 3.572297 4.519110 6.306788 5.379747 10.835795 9.911633 4.659421 2.439800 5.680424 8.452678 5.757833 7.630983 2.889024 2.176632 3.987639 4.237626 3.311112 4.538586 4.907248 5.318178 1.103210 6.205242 10.004569 8.582267 11.026533 10.602822 12.370895 11.982525 12.805049 4.967482 3.559828 5.984720 5.827518 1.772969 1.795315 0.000000 6.530860 8.052313 6.675791 9.398910 9.580544 6.565318 3.529210 6.877512 7.474746 3.232078 4.546952 1.023221 2.424475 4.698988 4.545097 7.462595 3.924506 3.372758 2.072016 2.525884 8.633910 5.891287 2.086222 4.614482 3.769953 5.988007 4.569605 7.025972 5.831014 6.952888 4.637992 3.735754 2.298585 8.427869 6.509871 5.928878 6.565119 0.000000 8.477755 9.603963 8.236873 11.007567 11.416499 4.600472 2.019758 8.945492 9.373155 3.237237 3.223814 2.471674 1.023860 6.603601 6.175520 9.165244 5.979052 4.828523 3.855196 4.604573 10.405116 7.311670 2.115363 2.544175 2.084494 3.890122 2.598096 4.885053 3.911368 4.886829 6.726196 4.754973 4.369816 10.281675 7.859852 7.088162 8.116434 2.180954 0.000000 14.133380 14.804988 13.630310 16.374919 16.970386 2.590939 5.296992 14.770797 14.851431 7.461789 5.004704 8.157462 5.841186 12.249559 11.516804 14.624224 11.810525 10.115366 9.521036 10.463238 15.951845 12.283555 7.120268 3.462774 4.712901 2.159828 3.873147 1.092879 3.450980 2.193748 12.604233 9.588124 10.247446 15.953737 12.775292 11.694747 13.136016 8.036137 5.887729 0.000000 12.562022 13.830854 12.213913 14.863461 15.443114 5.291771 2.605169 12.732241 13.564627 7.401378 5.784198 6.738551 5.044244 10.750746 10.506391 13.251033 9.866177 9.192956 8.085369 8.483694 14.337930 11.700584 6.422680 3.470597 4.768555 3.899274 2.163402 3.452723 1.092669 2.198622 10.360533 9.135683 7.853070 14.048985 12.239233 11.474152 12.473101 6.091012 4.398998 4.376472 0.000000 14.367481 15.338359 13.867915 16.564024 17.221452 4.560277 4.574725 14.732829 15.271012 8.377767 6.191483 8.362229 6.254740 12.502536 12.034667 14.930452 11.795417 10.654273 9.758715 10.405691 16.121172 13.046737 7.677120 3.968616 5.484531 3.420251 3.405407 2.173446 2.173884 1.093625 12.416413 10.368649 9.934314 15.953552 13.551343 12.642215 13.879372 7.936992 5.904435 2.532429 2.537797 0.000000 C17H12F6N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.2483191999998 AuxInfo=1/0/N:22,30,28,29,20,17,18,15,19,26,27,14,24,25,21,23,16,6,7,4,5,2,3,12,13,11,10,8,9,1/E:(3,4)(10,11)(18,19)(20,21)(22,23)(28,29)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,26.1,27.1,28.1,29.1/rA:42SFFFFFFO1O1O1O1NNC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;;;;;s1;s14;s1s2s3;s14;s15;s12s18;s17s19;s4s5s16;s15;s10s12s13;;s11s13s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s20;s21;s22;s22;s22;s12;s13;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4163835 0.0390046 0.0382045 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= 21736 NPrTT= 113240 LenC2= 14694 LenP2D= 44658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.53D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 297 297 300 300 300 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2059.51764928878 -2056.69079876649 2.826850522299 -2058.65877440742 -1.967975640936 -2060.04221562698 -1.383441219561 -2059.91444396137 0.127771665611 -2060.23692419517 -0.322480233804 -2060.43411142038 -0.197187225204 -2060.44015428538 -0.006042865005 -2060.44820470216 -0.008050416776 -2060.44916485511 -0.000960152947 -2060.44922608923 -0.000061234125 -2060.44924041881 -0.000014329580 -2060.44941402490 -0.000173606084 -2060.44941902838 -0.000005003489 -2060.44941365307 0.000005375310 -2060.44942146849 -0.000007815413 -2060.44942275107 -0.000001282582 -2060.44942279008 -0.000000039007 -2060.44942279080 -0.000000000727 -2060.44942279141 -0.000000000604 -2060.44942279141 -0.000000000004 -2060.44942279145 -0.000000000038 -2060.44942279 22 2.052084088642e+03 -1.082438708454e+04 3.726417681141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353830 IEndB= 353830 NGot= 939524096 MDV= 939297463 LenX= 939297463 LenY= 939186798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 7.85D+02 1.04D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 3.63D+02 2.82D+00. 126 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.48D+00 1.11D-01. 126 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 1.25D-03 3.48D-03. 117 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 4.97D-07 4.90D-05. 34 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 5.22D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.32D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 658 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.292 -7.795 238.153 19.435 10.955 146.462 626.790 -13.649 610.553 54.199 28.592 300.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5749.900S 2017-09-20T08:01:51.000+02:00 -88.30918 -24.34170 -24.34130 -24.32922 -24.30963 -24.30936 -24.30511 -18.78927 -18.78535 -18.77637 -18.77498 -14.08220 -14.07482 -10.12625 -10.10398 -10.07381 -10.05359 -10.04379 -10.03865 -9.99766 -9.98021 -9.97555 -9.96609 -9.96528 -9.96083 -9.95656 -9.95251 -9.94787 -9.93428 -9.90692 -7.90173 -5.92176 -5.91953 -5.91869 -1.20280 -1.16287 -1.15517 -1.14895 -1.13920 -1.11387 -1.01112 -0.98807 -0.98535 -0.91160 -0.90039 -0.87938 -0.84098 -0.82172 -0.75344 -0.74796 -0.74052 -0.73091 -0.72941 -0.68064 -0.65930 -0.64454 -0.62085 -0.60896 -0.60234 -0.59234 -0.57207 -0.56297 -0.54988 -0.54597 -0.53714 -0.53597 -0.53081 -0.51020 -0.50213 -0.49731 -0.49267 -0.48747 -0.47286 -0.47139 -0.45967 -0.45473 -0.44947 -0.43302 -0.42448 -0.42043 -0.41975 -0.41663 -0.41187 -0.40876 -0.40265 -0.40205 -0.40011 -0.39493 -0.39193 -0.39174 -0.38971 -0.38358 -0.38006 -0.37468 -0.37135 -0.36438 -0.35986 -0.35531 -0.35417 -0.34945 -0.34664 -0.34480 -0.33554 -0.31099 -0.27853 -0.27225 -0.27050 -0.26481 -0.26454 -0.26052 -0.25991 -0.25738 -0.25281 -0.23697 -0.23128 -0.12459 -0.11830 -0.09914 -0.08234 -0.07353 -0.06656 -0.04930 -0.04647 -0.03446 -0.02543 -0.01568 -0.00345 0.00596 0.01241 0.04515 0.05642 0.06284 0.06922 0.07341 0.08143 0.08590 0.09607 0.09782 0.10118 0.10565 0.11116 0.11408 0.12038 0.13322 0.14193 0.14968 0.15037 0.16096 0.16443 0.16557 0.17553 0.18394 0.19836 0.20569 0.21464 0.21529 0.22094 0.22301 0.22832 0.23440 0.23755 0.24314 0.25132 0.25888 0.26456 0.26718 0.27063 0.27392 0.28375 0.28452 0.28798 0.29268 0.30314 0.30651 0.31238 0.31839 0.32158 0.32351 0.33139 0.33194 0.33594 0.34070 0.34312 0.34501 0.34733 0.35284 0.35580 0.36349 0.36862 0.37164 0.37697 0.38212 0.38886 0.39380 0.40836 0.41758 0.42255 0.43115 0.44754 0.45704 0.46414 0.47196 0.47462 0.48009 0.48240 0.48509 0.49156 0.50811 0.51458 0.53307 0.54935 0.55471 0.56082 0.56581 0.58147 0.58405 0.58951 0.59696 0.60833 0.62977 0.63172 0.64240 0.65558 0.65871 0.66691 0.68745 0.70960 0.71617 0.72493 0.73022 0.73641 0.74745 0.75402 0.76127 0.77519 0.77948 0.78853 0.79159 0.80037 0.81312 0.82132 0.82292 0.83730 0.85541 0.86131 0.87548 0.88737 0.90733 0.90959 0.91526 0.91731 0.92054 0.93043 0.94298 0.94638 0.95335 0.96056 0.96138 0.97363 0.99162 0.99768 1.00901 1.01640 1.02691 1.03515 1.05663 1.05963 1.06604 1.07226 1.07973 1.08998 1.09712 1.10510 1.11807 1.14024 1.15045 1.15835 1.16801 1.18512 1.19339 1.20536 1.22520 1.28737 1.30674 1.33377 1.37623 1.37842 1.41049 1.46113 1.52072 1.65969 1.68797 1.74575 1.85200 1.85354 1.93232 1.95426 1.99812 5.07044 5.12548 5.14420 7.39803 22.20444 22.23784 22.27100 22.37053 22.42485 22.47052 22.49405 22.50632 22.52610 22.54958 22.58864 22.61123 22.62363 22.63224 22.68676 22.71289 22.76031 31.42575 31.48124 41.40332 41.43090 41.51559 41.52136 52.87321 52.90302 52.92685 52.94469 52.96010 52.96946 191.64748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S F F F F F F O O O O N N C C C C 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 0.856073 -0.117751 -0.138124 -0.172259 -0.159932 -0.154078 -0.220922 -0.548944 -0.489069 -0.199374 -0.150211 -0.503195 -0.492361 -0.271779 0.531843 0.164364 -0.210300 -0.510500 0.532824 -0.476579 0.125588 -0.822180 0.300335 -0.094270 0.219935 0.259256 0.288598 -0.379039 -0.373658 -0.144821 0.301260 0.319798 0.239395 0.264675 0.256818 0.242244 0.284368 0.313508 0.335802 0.271832 0.269287 0.251547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F F F F F F O O O O N N C C C C C C C C C C C C C C C C C 0.856073 -0.117751 -0.138124 -0.172259 -0.159932 -0.154078 -0.220922 -0.548944 -0.489069 -0.199374 -0.150211 -0.189687 -0.156560 -0.271779 0.531843 0.164364 0.090960 -0.190703 0.532824 -0.237184 0.390263 -0.038750 0.300335 -0.094270 0.219935 0.259256 0.288598 -0.107208 -0.104371 0.106725 0.00000 3.82984608e+00 -3.01711012e+00 8.19067229e-01 4.21292125e+02 -7.79498121e+00 2.38152791e+02 1.94353797e+01 1.09554913e+01 1.46461663e+02 -4.4630 -2.2119 -0.0022 -0.0018 -0.0015 2.0035 11.9042 12.1565 16.6189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7658 12.0461 16.5857 27.1253 32.4413 39.3975 51.8526 56.1973 67.0370 75.2677 95.8445 104.8890 115.9994 121.4115 142.5720 151.8339 159.9746 179.4360 196.3960 209.6747 220.8664 227.4342 229.2932 238.8912 248.3702 252.7271 258.4223 300.4137 302.3647 325.3362 326.8496 355.9325 378.3724 388.8463 408.7157 439.3858 453.7861 461.2904 475.1722 483.8470 495.1594 512.1893 534.0596 538.2968 558.4340 560.3487 573.3679 592.7559 598.7357 635.8920 662.1822 682.2492 713.7688 719.8787 740.0303 748.8704 759.0888 765.9224 793.5634 803.4250 827.9599 833.0364 873.9456 883.3472 929.4077 933.3905 938.4467 949.1235 966.9163 969.5471 972.3186 973.0349 981.6014 1013.5029 1023.1886 1047.7732 1052.0894 1055.3427 1097.1661 1152.4803 1156.1616 1167.6834 1172.1091 1185.2002 1204.7402 1228.0877 1233.2922 1258.1371 1285.7896 1288.8461 1322.0890 1375.3565 1381.5746 1399.5461 1415.0785 1433.7161 1449.1262 1453.0620 1463.3410 1468.9054 1485.2506 1511.7243 1573.6779 1583.0132 1609.4377 1620.7056 1642.4563 1685.0779 2995.4638 3077.5619 3104.0938 3112.4854 3130.9844 3160.4577 3164.7593 3184.1466 3185.6055 3194.5288 3507.0411 3520.2025 11.8027 9.2212 10.9502 7.4762 10.0082 5.8327 9.5264 8.9900 6.9925 7.2495 3.6476 2.8174 6.5828 2.6389 12.7841 10.1944 6.0343 6.7775 12.6912 5.8853 4.7057 8.9224 4.8070 6.9942 10.2059 12.5936 8.5310 7.3507 7.9320 8.7127 9.4218 10.6913 12.8448 9.9735 8.2611 5.4740 4.2428 4.7629 5.0611 9.3797 6.7673 9.3355 5.6368 12.6494 1.4780 5.6779 5.0909 4.0474 3.6170 1.2574 4.7804 6.5271 5.8167 3.2855 5.9817 8.6746 2.7029 4.7168 12.8989 2.5548 4.0518 1.8331 7.5279 1.3989 1.3979 7.1337 7.1578 3.7754 1.3584 1.4110 6.2661 7.2500 7.3375 6.8962 1.6602 6.2865 2.4730 1.6865 2.5340 2.3843 1.5127 1.1993 4.8607 1.9318 2.4060 5.7365 2.6692 1.8361 1.1465 1.6904 1.3585 10.9104 5.5300 3.1707 1.3388 2.7949 3.2042 2.2126 1.7703 1.0494 1.2394 2.1486 7.1091 5.4358 5.7072 8.4907 4.5722 7.1185 1.0385 1.0954 1.0877 1.1004 1.0899 1.0953 1.0883 1.0932 1.0927 1.0999 1.0777 1.0765 0.0010 0.0008 0.0018 0.0032 0.0062 0.0053 0.0151 0.0167 0.0185 0.0242 0.0197 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