Gaussian 09 GINC-KIMIK2132 CBGUSER 000074130 EM64L-G09RevD.01 6-Jun-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 289.16016099999985 0 1 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21091.inp" -scrdir="/scratch/" chk=000074130.chk nprocshared=8 mem=31GB #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 000074130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 7 8 9 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 15 18 19 8 8 11 10 12 13 20 11 14 16 21 22 23 24 25 26 15 27 17 17 28 29 30 31 32 33 34 35 1.9502 1.6213 1.6286 1.627 1.3689 1.4178 1.4175 1.2538 1.2537 1.4222 1.4947 1.5393 1.5392 1.0713 1.3949 1.3948 1.3948 1.0953 1.0963 1.0958 1.0959 1.0963 1.0953 1.391 1.0831 1.391 1.3948 1.087 1.0864 1.0929 1.0925 1.0928 1.0928 1.0926 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 6 6 7 10 10 10 12 12 13 9 9 11 8 8 10 9 9 9 21 21 22 9 9 9 24 24 25 10 10 15 3 3 14 11 11 17 15 15 16 4 4 4 30 30 31 5 5 5 33 33 34 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 7 11 11 12 13 20 13 20 20 11 14 14 10 16 16 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 14 17 17 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.9575 115.8875 117.3082 101.0451 102.0462 100.9323 126.478 119.8488 119.7971 122.2024 118.8925 118.9051 112.3552 112.3666 123.4676 109.9484 98.539 98.5632 121.3273 118.6712 120.0014 120.9678 119.0293 120.0028 112.137 110.9865 110.7266 107.1458 107.9287 107.7234 110.7192 110.9786 112.1582 107.7054 107.9463 107.1394 119.7206 119.3803 120.8971 119.7321 119.7154 120.5525 119.9918 122.246 117.7621 119.7308 120.4717 119.7975 108.5614 110.2439 110.3005 108.8472 108.8566 109.9893 108.5868 109.7961 110.5154 108.8615 108.9256 110.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 13 13 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 9 9 14 14 9 9 11 11 8 8 10 10 10 10 27 27 3 3 14 14 11 11 28 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 18 18 18 19 19 19 14 17 30 31 32 33 34 35 10 16 10 16 11 14 11 14 11 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 16 8 16 15 27 15 27 17 28 17 28 3 17 3 17 16 29 16 29 15 29 15 29 -53.2504 179.9978 76.1565 -67.4565 59.9982 164.7287 -50.8083 -179.9957 76.0743 -30.0192 150.0026 -178.1066 62.7468 -58.9152 -163.7793 77.3041 -44.3602 179.9894 -0.0075 -0.0158 179.9873 -117.7207 62.3084 117.6589 -62.312 -0.0539 179.9752 -62.4969 177.7062 58.1179 63.4464 -56.3505 -175.9388 165.8429 46.046 -73.5423 -58.1441 -177.6999 62.5025 175.9191 56.3633 -63.4343 73.5391 -46.0166 -165.8142 0.0279 -179.9753 179.9984 -0.0047 179.9694 0.4741 -0.0019 -179.4972 -179.9934 0.0078 0.0097 -179.9892 -179.9743 0.0036 -0.4869 179.4911 179.9793 -0.0443 0.0013 179.9778 -0.008 -179.9846 179.9909 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 10404 LenP2D= 32188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00238 0.00257 0.00320 0.00706 0.01464 0.01708 0.01801 0.01969 0.02151 0.02160 0.02183 0.02188 0.02194 0.02231 0.02243 0.02687 0.02756 0.03053 0.04383 0.05114 0.05256 0.05476 0.05611 0.05617 0.05957 0.09742 0.10260 0.10330 0.10855 0.10875 0.11417 0.12389 0.13704 0.15651 0.15721 0.15912 0.15948 0.15986 0.16000 0.16002 0.16009 0.16030 0.16048 0.16081 0.16137 0.16194 0.16309 0.16352 0.17409 0.17544 0.18590 0.20661 0.21149 0.22454 0.23417 0.24155 0.24796 0.25023 0.25143 0.26132 0.26508 0.28227 0.29034 0.31076 0.31725 0.34076 0.34097 0.34120 0.34176 0.34229 0.34287 0.34447 0.34451 0.34481 0.34509 0.34515 0.34523 0.35104 0.35134 0.35410 0.36181 0.36413 0.37104 0.41646 0.42291 0.42804 0.43829 0.44844 0.45631 0.46201 0.46327 0.46809 0.47090 0.49637 0.54555 0.73434 0.80525 0.81819 RFO step: Lambda=-9.86094550D-08. 1 2 3 0.00134045 0.00000129 0.00000000 0.00000083 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.88728 3.30473 3.24657 3.24980 2.66759 2.80368 2.80657 2.44621 2.44651 2.79828 2.89742 2.94108 2.92651 2.08470 2.70073 2.67823 2.68100 2.09011 2.08878 2.08370 2.08810 2.08824 2.09006 2.66231 2.06591 2.67095 2.64574 2.06510 2.06496 2.07769 2.08891 2.08473 2.07756 2.08899 2.08431 2.06950 2.06136 2.06855 1.71776 1.72398 1.75458 2.16220 2.07405 2.06217 2.14762 2.05561 2.07973 1.91047 1.97320 1.89269 1.93341 1.86568 1.88467 2.18399 2.07373 2.02545 2.14185 2.00721 2.13412 1.93468 1.91794 1.93347 1.89027 1.89861 1.88769 1.95208 1.90422 1.96124 1.88661 1.88953 1.86685 2.12316 2.08119 2.07855 2.14249 2.02079 2.11900 2.10021 2.07017 2.11275 2.06359 2.09217 2.12742 1.82427 1.93375 1.91841 1.92914 1.92794 1.92801 1.82243 1.93237 1.92016 1.92821 1.92789 1.93024 -0.85271 -3.09599 1.40504 -0.70965 1.53911 -2.98782 -0.88092 -3.13930 1.39270 -0.55568 2.63081 2.89136 0.81314 -1.32268 2.97971 0.90434 -1.23456 -2.71399 0.42476 0.44966 -2.69478 -1.64399 1.50485 2.47489 -0.65946 0.38550 -2.74885 -1.06182 3.13253 1.04767 1.12563 -0.96320 -3.04806 -3.10837 1.08598 -0.99888 -0.91277 -2.99907 1.21672 -3.06445 1.13243 -0.93496 1.18122 -0.90508 -2.97247 0.01797 -3.12057 -3.13068 0.01396 -3.12695 0.04072 0.02124 -3.09428 3.10590 -0.02442 -0.03853 3.11434 -3.12721 -0.03298 -0.01166 3.08257 3.10545 -0.03437 0.00809 -3.13173 0.02662 -3.11678 -3.12653 0.01326 0.00010 -0.00010 0.00000 0.00001 0.00008 0.00003 0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00037 -0.00012 -0.00005 0.00011 -0.00011 -0.00015 -0.00006 -0.00004 0.00016 0.00023 -0.00018 0.00005 0.00004 0.00007 -0.00003 0.00004 0.00002 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00004 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 0.00005 0.00004 0.00002 -0.00006 -0.00028 0.00025 0.00013 0.00004 0.00001 -0.00010 -0.00011 -0.00001 0.00005 -0.00004 0.00031 -0.00015 -0.00016 -0.00005 0.00021 -0.00015 -0.00005 0.00001 0.00003 -0.00002 0.00006 -0.00004 0.00009 -0.00005 0.00013 -0.00012 -0.00003 -0.00003 0.00001 0.00003 0.00008 -0.00007 -0.00003 -0.00004 -0.00004 0.00008 -0.00003 -0.00013 0.00008 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00012 0.00000 0.00009 -0.00005 -0.00013 -0.00002 0.00008 0.00005 0.00001 0.00000 0.00000 -0.00013 0.00099 0.00085 0.00074 -0.00025 -0.00005 0.00014 -0.00065 -0.00060 -0.00089 -0.00083 -0.00083 -0.00016 -0.00017 -0.00020 -0.00117 -0.00124 -0.00112 -0.00096 -0.00118 -0.00094 -0.00116 0.00078 0.00060 0.00072 0.00054 0.00110 0.00093 -0.00023 -0.00010 -0.00011 -0.00023 -0.00011 -0.00012 -0.00032 -0.00019 -0.00020 0.00017 0.00023 0.00020 -0.00009 -0.00003 -0.00006 -0.00022 -0.00016 -0.00019 -0.00017 0.00006 0.00000 0.00024 -0.00008 -0.00024 -0.00024 -0.00040 0.00011 0.00021 -0.00010 -0.00001 0.00011 0.00012 0.00027 0.00028 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00002 -0.00013 -0.00008 0.00008 -0.00010 0.00005 0.00005 0.00010 0.00011 0.00008 -0.00003 0.00002 0.00002 -0.00006 -0.00006 0.00010 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00002 0.00008 -0.00002 0.00003 -0.00008 0.00000 -0.00007 -0.00002 0.00002 -0.00001 -0.00007 0.00007 0.00008 0.00002 -0.00009 -0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00007 0.00003 0.00002 0.00002 0.00006 -0.00007 -0.00002 0.00005 -0.00004 -0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00055 0.00058 0.00054 -0.00020 -0.00019 -0.00020 -0.00045 -0.00042 -0.00050 -0.00071 -0.00043 -0.00008 -0.00009 -0.00009 -0.00047 -0.00045 -0.00047 -0.00001 -0.00003 -0.00005 -0.00007 0.00017 0.00063 0.00014 0.00060 0.00007 0.00053 0.00024 0.00021 0.00020 0.00030 0.00027 0.00026 0.00023 0.00020 0.00019 0.00014 0.00013 0.00017 0.00016 0.00015 0.00020 0.00027 0.00026 0.00030 0.00021 0.00023 -0.00024 -0.00022 -0.00017 -0.00011 0.00024 0.00030 0.00009 -0.00005 0.00007 -0.00007 0.00016 -0.00013 0.00010 -0.00019 -0.00030 -0.00005 -0.00002 0.00023 0.00005 -0.00020 0.00020 -0.00006 0.00052 -0.00047 -0.00007 -0.00001 0.00021 -0.00001 -0.00006 -0.00009 -0.00002 0.00019 0.00016 -0.00024 0.00015 0.00006 0.00009 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00009 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00012 -0.00027 0.00032 0.00011 0.00007 -0.00006 -0.00010 -0.00018 -0.00002 0.00007 -0.00005 0.00023 -0.00007 -0.00008 -0.00003 0.00012 -0.00017 -0.00002 -0.00003 0.00005 0.00004 0.00003 -0.00007 0.00006 -0.00003 0.00014 -0.00009 -0.00004 -0.00004 0.00001 -0.00001 0.00011 -0.00004 -0.00002 -0.00007 -0.00006 0.00005 0.00002 -0.00020 0.00011 0.00008 0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00002 0.00007 -0.00003 0.00005 -0.00001 -0.00010 0.00002 0.00009 0.00007 -0.00004 -0.00003 0.00003 -0.00010 0.00154 0.00143 0.00128 -0.00044 -0.00025 -0.00006 -0.00110 -0.00102 -0.00139 -0.00154 -0.00126 -0.00024 -0.00026 -0.00029 -0.00164 -0.00169 -0.00159 -0.00097 -0.00120 -0.00099 -0.00123 0.00095 0.00122 0.00086 0.00114 0.00117 0.00145 0.00001 0.00011 0.00009 0.00006 0.00016 0.00014 -0.00009 0.00001 -0.00001 0.00030 0.00035 0.00037 0.00008 0.00012 0.00014 0.00005 0.00010 0.00011 0.00004 0.00029 -0.00024 0.00002 -0.00025 -0.00035 0.00000 -0.00010 0.00021 0.00016 -0.00003 -0.00007 0.00028 -0.00002 0.00038 0.00009 -0.00027 -0.00008 0.00001 0.00020 0.00002 -0.00018 0.00006 -0.00014 3.88779 3.30426 3.24650 3.24979 2.66780 2.80368 2.80651 2.44613 2.44649 2.79847 2.89758 2.94085 2.92666 2.08475 2.70082 2.67821 2.68102 2.09013 2.08880 2.08370 2.08812 2.08826 2.09007 2.66232 2.06590 2.67086 2.64578 2.06509 2.06497 2.07770 2.08893 2.08476 2.07755 2.08904 2.08433 2.06950 2.06123 2.06828 1.71808 1.72408 1.75465 2.16213 2.07395 2.06199 2.14760 2.05569 2.07968 1.91070 1.97312 1.89261 1.93338 1.86580 1.88450 2.18397 2.07369 2.02550 2.14190 2.00724 2.13405 1.93474 1.91792 1.93361 1.89017 1.89857 1.88764 1.95209 1.90422 1.96135 1.88657 1.88951 1.86678 2.12310 2.08124 2.07857 2.14230 2.02090 2.11908 2.10024 2.07021 2.11267 2.06356 2.09218 2.12744 1.82434 1.93372 1.91846 1.92913 1.92784 1.92803 1.82252 1.93244 1.92012 1.92818 1.92791 1.93015 -0.85118 -3.09456 1.40632 -0.71009 1.53886 -2.98787 -0.88201 -3.14032 1.39131 -0.55722 2.62955 2.89112 0.81289 -1.32297 2.97806 0.90265 -1.23614 -2.71495 0.42355 0.44867 -2.69601 -1.64304 1.50607 2.47575 -0.65832 0.38668 -2.74740 -1.06181 3.13264 1.04776 1.12569 -0.96304 -3.04792 -3.10846 1.08599 -0.99889 -0.91247 -2.99872 1.21710 -3.06438 1.13256 -0.93481 1.18126 -0.90499 -2.97236 0.01801 -3.12027 -3.13092 0.01398 -3.12720 0.04037 0.02124 -3.09438 3.10611 -0.02425 -0.03856 3.11427 -3.12693 -0.03300 -0.01128 3.08265 3.10517 -0.03445 0.00810 -3.13153 0.02664 -3.11696 -3.12646 0.01312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.007693 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.782294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 7 8 9 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 15 18 19 8 8 11 10 12 13 20 11 14 16 21 22 23 24 25 26 15 27 17 17 28 29 30 31 32 33 34 35 2.0571 1.7488 1.718 1.7197 1.4116 1.4836 1.4852 1.2945 1.2946 1.4808 1.5332 1.5564 1.5486 1.1032 1.4292 1.4173 1.4187 1.106 1.1053 1.1026 1.105 1.105 1.106 1.4088 1.0932 1.4134 1.4001 1.0928 1.0927 1.0995 1.1054 1.1032 1.0994 1.1054 1.103 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 6 6 7 10 10 10 12 12 13 9 9 11 8 8 10 9 9 9 21 21 22 9 9 9 24 24 25 10 10 15 3 3 14 11 11 17 15 15 16 4 4 4 30 30 31 5 5 5 33 33 34 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 15 18 19 7 11 11 12 13 20 13 20 20 11 14 14 10 16 16 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 14 17 17 17 28 28 16 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.5734 118.1071 118.5189 98.4205 98.7766 100.5302 123.8848 118.8341 118.1536 123.0496 117.7779 119.1596 109.4619 113.0559 108.4431 110.7759 106.8958 107.9835 125.1334 118.8158 116.0496 122.7191 115.0047 122.276 110.8489 109.8901 110.7794 108.3042 108.7824 108.1564 111.8457 109.104 112.371 108.0947 108.262 106.9626 121.6479 119.2434 119.0921 122.7558 115.7829 121.41 120.3334 118.6118 121.0516 118.235 119.8726 121.8923 104.5228 110.7956 109.917 110.5318 110.4629 110.467 104.4175 110.7168 110.017 110.4783 110.4598 110.5949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 13 13 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 9 9 14 14 9 9 11 11 8 8 10 10 10 10 27 27 3 3 14 14 11 11 28 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 3 3 3 4 4 4 5 5 5 15 15 18 18 18 19 19 19 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 15 15 15 18 18 18 19 19 19 14 17 30 31 32 33 34 35 10 16 10 16 11 14 11 14 11 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 16 8 16 15 27 15 27 17 28 17 28 3 17 3 17 16 29 16 29 15 29 15 -48.8569 -177.3871 80.5029 -40.6599 88.1843 -171.1893 -50.4728 -179.8688 79.7959 -31.8381 150.734 165.6629 46.5895 -75.7839 170.7248 51.8151 -70.7349 -155.5 24.3368 25.7637 -154.3996 -94.1937 86.2213 141.8008 -37.7842 22.0877 -157.4973 -60.838 179.4807 60.0269 64.4939 -55.1874 -174.6412 -178.0964 62.2222 -57.2315 -52.2978 -171.8341 69.7132 -175.5801 64.8836 -53.5691 67.6787 -51.8575 -170.3102 1.0298 -178.7952 -179.3749 0.8 -179.1611 2.3331 1.2167 -177.2891 177.955 -1.3989 -2.2075 178.4387 -179.176 -1.8898 -0.668 176.6182 177.9291 -1.9694 0.4636 -179.4349 1.5253 -178.5783 -179.1368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.16016099999985 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950250 0.000000 3.049379 1.621265 0.000000 3.038003 1.628636 2.508523 0.000000 3.059735 1.626986 2.525192 2.510894 0.000000 7.756647 7.502486 6.262981 8.757720 7.840758 0.000000 7.319669 7.191350 6.287712 8.654182 7.183775 2.195181 0.000000 6.908081 6.669752 5.572798 8.031895 6.864986 1.253753 1.253666 0.000000 5.524558 5.359603 4.872491 6.907138 5.052632 4.158035 2.495691 2.904401 0.000000 4.834793 4.466064 3.658573 5.935573 4.479009 3.577756 2.747671 2.451516 1.494682 0.000000 5.653071 5.278435 4.150790 6.613214 5.544691 2.305959 2.306034 1.422160 2.519517 1.394929 0.000000 5.019894 5.356291 5.272867 6.977331 5.127740 5.188634 3.497685 3.984255 1.539278 2.520636 3.590937 0.000000 6.157858 5.654655 5.272573 7.085268 4.908735 5.188145 3.497263 3.983834 1.539230 2.520763 3.590604 2.520970 0.000000 3.723104 3.093143 2.386873 4.555271 3.158273 4.721916 4.141219 3.723985 2.485996 1.394835 2.416023 3.076371 3.076594 0.000000 3.600093 2.672279 1.368860 3.851221 3.256337 4.922925 4.943934 4.203957 3.767775 2.409173 2.781930 4.367651 4.367521 1.390967 0.000000 5.570018 5.039825 3.658568 6.144734 5.598130 2.707538 3.561729 2.427618 3.795789 2.416049 1.394844 4.748295 4.747854 2.789858 2.409348 0.000000 4.637985 3.875676 2.386721 4.824571 4.609880 4.102008 4.720704 3.708208 4.284036 2.789615 2.415835 5.065146 5.064753 2.415953 1.391024 1.394837 0.000000 3.617384 2.638393 3.013775 1.417796 3.852120 9.010936 9.220828 8.449826 7.748642 6.609190 7.044339 7.853227 8.103871 5.306584 4.317856 6.327915 4.951824 0.000000 3.497100 2.635962 3.880095 3.177133 1.417458 9.041263 8.163742 7.992793 5.843653 5.550082 6.737645 5.652553 5.551158 4.325377 4.609955 6.920547 5.983146 4.577576 0.000000 6.491206 6.409734 5.851857 7.957159 6.119664 3.852701 1.819299 2.654202 1.071275 2.268861 2.826457 2.001674 2.001978 3.474460 4.666537 4.213568 4.967608 8.756384 6.884068 0.000000 4.188788 4.572748 4.771400 6.177449 4.273848 5.961798 4.446548 4.760683 2.199927 2.828051 4.081347 1.095299 2.818979 2.855045 4.115975 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1.9378 -11.4112 17.2894 -5.8782 -7.2292 1.6544 1.9378 53.8162 -38.0212 60.8133 -1.7874 1.7473 30.8954 -72.9782 -12.6377 24.4574 11.7822 -6755.2193 -1770.1119 -738.6712 -224.1474 146.8488 2.1823 17.0524 177.8088 19.6334 -1221.3441 -1224.1987 -450.6091 43.2498 71.7570 9.4922 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 0 289.16016099999985 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057058 0.000000 3.275801 1.748789 0.000000 3.242371 1.718009 2.624831 0.000000 3.250682 1.719720 2.633146 2.643649 0.000000 8.083988 7.695870 6.309117 8.928409 8.003955 0.000000 7.414834 7.435702 6.464767 8.948731 7.602048 2.275896 0.000000 7.109846 6.869962 5.670683 8.250582 7.122579 1.294481 1.294638 0.000000 5.632933 5.528897 5.015374 7.156926 5.265118 4.338949 2.855944 3.112011 0.000000 4.980984 4.633082 3.772763 6.161160 4.679092 3.663840 2.931446 2.554025 1.533248 0.000000 5.801762 5.410532 4.195748 6.773227 5.709900 2.378043 2.395201 1.480786 2.629721 1.429167 0.000000 5.361643 5.827437 5.618868 7.535290 5.794366 5.093999 3.201950 3.801420 1.556354 2.522540 3.468661 0.000000 5.792675 5.452871 5.205238 7.014441 4.720388 5.596791 4.286924 4.471236 1.548640 2.570786 3.845622 2.555467 0.000000 3.872230 3.241041 2.475796 4.759745 3.339878 4.769552 4.318220 3.805179 2.540519 1.417259 2.414567 3.306792 2.957038 0.000000 3.773473 2.793495 1.411628 4.001266 3.381506 4.952952 5.064490 4.262555 3.853429 2.467538 2.785500 4.552345 4.326564 1.408832 0.000000 5.761117 5.165380 3.675007 6.267645 5.736258 2.735689 3.592240 2.445715 3.929137 2.494145 1.418725 4.699177 4.982719 2.810173 2.414589 0.000000 4.842353 3.994931 2.392922 4.933250 4.732952 4.126340 4.793596 3.751587 4.421359 2.889348 2.445252 5.151398 5.193959 2.461307 1.413403 1.400065 0.000000 3.603009 2.758861 3.431253 1.483646 4.054812 9.488381 9.624215 8.887553 8.120536 7.019171 7.447502 8.353297 8.178949 5.687172 4.746285 6.764724 5.405428 0.000000 3.680589 2.751979 4.055819 3.355774 1.485172 9.286043 8.647747 8.318625 6.086621 5.792459 6.961684 6.427655 5.307806 4.551937 4.791513 7.124146 6.171739 4.683616 0.000000 6.693762 6.536925 5.856077 8.124571 6.252910 3.830107 2.218897 2.692110 1.103175 2.153616 2.740428 2.153422 2.161067 3.408728 4.598368 4.139873 4.911650 9.075786 7.105182 0.000000 4.381425 5.063034 5.128221 6.779243 5.123409 5.801554 4.112139 4.518412 2.207002 2.785280 3.880357 1.106037 2.850019 3.087857 4.267240 4.901534 5.067803 7.561553 5.654218 3.085310 0.000000 6.151830 6.683287 6.601175 8.396971 6.477013 5.820401 3.737222 4.557604 2.194208 3.484940 4.428400 1.105335 2.759982 4.271827 5.581094 5.726677 6.220949 9.270892 6.930285 2.499609 1.792483 0.000000 5.709587 6.303253 5.938492 7.980958 6.515839 4.602312 2.634704 3.354964 2.203569 2.776189 3.286582 1.102646 3.516539 3.730702 4.775516 4.471713 5.106896 8.648574 7.257377 2.478625 1.795685 1.788064 0.000000 6.245235 5.535455 5.099973 6.951323 4.638848 5.541284 4.624016 4.580180 2.211958 2.797757 3.911019 3.529145 1.104974 3.066616 4.271396 4.909757 5.078148 8.191149 5.332842 2.574357 3.840287 3.805242 4.383196 0.000000 6.637502 6.444362 6.296256 8.013154 5.630970 6.171588 4.620431 5.050888 2.177062 3.507271 4.683108 2.825094 1.105049 4.036826 5.419318 5.923139 6.246402 9.191881 6.027954 2.429918 3.266672 2.579055 3.798392 1.789019 0.000000 4.987918 4.729680 4.809964 6.298570 3.918452 6.361160 5.074869 5.199447 2.219313 2.939553 4.348415 2.784710 1.106012 2.839538 4.174761 5.326302 5.271891 7.488023 4.335226 3.098347 2.634353 3.034566 3.830333 1.791692 1.776947 0.000000 3.510055 2.893949 2.714103 4.495217 2.601894 5.748857 5.042406 4.712272 2.718783 2.172003 3.414137 3.347787 2.612366 1.093231 2.162794 3.902173 3.440162 5.584192 3.623705 3.730388 2.916451 4.154691 4.029206 2.809495 3.658187 2.121862 0.000000 6.693276 6.122652 4.564966 7.098713 6.765952 2.367324 3.829282 2.596457 4.793910 3.466441 2.166075 5.521697 5.925057 3.902299 3.418769 1.092804 2.175494 7.465754 8.176619 4.822125 5.815046 6.515047 5.142111 5.817067 6.806475 6.353115 4.994215 0.000000 5.198369 4.241495 2.592217 4.821675 5.166109 4.790875 5.737433 4.629121 5.513226 3.981778 3.447984 6.203487 6.242331 3.445045 2.174922 2.184216 1.092730 5.068403 6.619939 5.991455 6.059607 7.283980 6.114691 6.072999 7.308450 6.265666 4.330047 2.541103 0.000000 4.545215 3.633045 4.339519 2.056243 4.657181 10.466077 10.660382 9.897961 9.087663 8.005892 8.447853 9.365777 9.042546 6.646550 5.707916 7.735937 6.353737 1.099465 5.096836 10.044526 8.564035 10.257689 9.704108 8.993602 10.043666 8.321112 6.484395 8.412209 5.950210 0.000000 3.062282 2.917276 3.869341 2.141883 4.355814 9.707340 9.650696 9.022704 8.147697 7.134288 7.617257 8.172063 8.270426 5.849064 5.043021 7.032091 5.749526 1.105404 4.816141 9.142860 7.296922 9.059929 8.428981 8.427866 9.237650 7.521216 5.697914 7.755679 5.508269 1.811976 0.000000 4.027606 3.130423 3.227034 2.129175 4.542553 8.927732 9.282061 8.448599 8.073196 6.829581 7.049478 8.370000 8.293901 5.583021 4.447281 6.196732 4.832909 1.103194 5.422093 8.954643 7.670519 9.357032 8.554153 8.264927 9.350174 7.725444 5.692638 6.779990 4.319748 1.809403 1.814326 0.000000 4.623857 3.636768 4.667412 4.277815 2.056086 9.398128 8.704329 8.427345 6.017498 5.909639 7.143888 6.493206 4.998475 4.800498 5.228465 7.437804 6.603595 5.674958 1.099396 6.964373 5.838148 6.877439 7.419080 4.914240 5.608639 4.066709 3.812724 8.497998 7.135541 6.049326 5.883263 6.358254 0.000000 3.182572 2.941631 4.422108 3.797133 2.142264 9.397601 8.540038 8.341499 5.962633 5.803585 7.033624 6.035773 5.266907 4.645647 5.027556 7.301265 6.425147 4.936469 1.105444 7.027802 5.150614 6.477453 6.855196 5.516701 5.906591 4.206500 3.669380 8.370731 6.939738 5.441495 4.818917 5.711819 1.811365 0.000000 4.099878 3.080125 4.473664 3.090177 2.131600 10.129701 9.622107 9.219029 7.133682 6.731074 7.818005 7.476129 6.385544 5.421814 5.440639 7.832932 6.757742 4.332564 1.102969 8.149875 6.672649 8.008000 8.265842 6.351738 7.118448 5.431261 4.580819 8.848190 7.054997 4.521669 4.526906 5.194814 1.809127 1.815577 0.000000 0.5422289 0.1683547 0.1471334 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11935 NPrTT= 59098 LenC2= 10282 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1596.98515261469 -1597.15727231893 -0.172119704238 -1597.32011253387 -0.162840214947 -1595.54589780403 1.774214729844 -1597.36029904530 -1.814401241272 -1597.54473756972 -0.184438524421 -1597.56730475503 -0.022567185309 -1597.57078577731 -0.003481022280 -1597.57159254200 -0.000806764689 -1597.57167541488 -0.000082872876 -1597.57168079201 -0.000005377131 -1597.57208812450 -0.000407332492 -1597.57208717282 0.000000951675 -1597.57208826636 -0.000001093536 -1597.57208783414 0.000000432223 -1597.57208944082 -0.000001606688 -1597.57208951632 -0.000000075496 -1597.57208951732 -0.000000001002 -1597.57208951751 -0.000000000191 -1597.57208951753 -0.000000000015 -1597.57208952 20 1.593566815493e+03 -7.427835745049e+03 2.404811859238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 4160749568 MDV= 3756098224 LenX= 3756098224 LenY= 3756041139 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16760694e+00 1.22913788e-01 4.76356827e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 8 7 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 -0.004368640 0.010164245 -0.049250147 0.010726322 0.014471829 -0.025439731 -0.013838479 -0.043822065 0.028027379 0.030177452 0.006153217 0.028909149 -0.020852395 0.008555268 0.037812578 -0.022568382 -0.048977355 0.000500780 -0.043735489 0.026242496 -0.004650832 0.003216819 -0.001255851 0.000177130 0.012411270 0.057915241 -0.001725212 -0.018594389 0.019132698 -0.002463224 0.021627870 -0.009401463 0.002082709 0.014423923 -0.000184235 -0.005223822 0.013120340 0.000381892 0.007400210 -0.004423711 0.004938598 -0.000833877 -0.010696550 0.008394151 -0.001902566 0.005698795 -0.018369639 0.002322543 -0.001721772 -0.016165527 0.001195106 0.010583737 -0.025900318 -0.007204108 0.015473247 0.025002056 -0.002756159 -0.010035526 -0.024556222 0.000466837 0.008710678 0.001571830 -0.002755306 -0.003728734 0.004260064 0.001472229 -0.000886639 -0.002969781 -0.005626984 -0.001971549 -0.002477794 0.005719470 -0.003390740 0.004162126 -0.002345478 0.008334884 0.001860631 0.003655223 0.003468054 0.005218724 0.001100186 -0.006417949 -0.000330278 -0.000607548 0.003827241 -0.003527124 0.000217640 0.004148353 0.002068686 0.003246780 0.000758102 -0.002421981 -0.009770366 -0.004826061 -0.006631739 0.001569158 -0.002135284 -0.000096639 0.005721736 -0.000602436 0.005780534 -0.007126583 0.008087638 0.000813723 -0.001914901 0.057915241 0.015445403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1597.63551001063 -1597.63553870291 -0.000028692281 -1597.63553637377 0.000002329136 -1597.63553922043 -0.000002846663 -1597.63553926871 -0.000000048271 -1597.63553929703 -0.000000028326 -1597.63553929904 -0.000000002012 -1597.63553929953 -0.000000000489 -1597.63553929962 -0.000000000087 -1597.63553930 9 1.591525545366e+03 -7.305209566390e+03 2.345127183101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477185. IVT= 191884 IEndB= 191884 NGot= 4160749568 MDV= 3756098224 LenX= 3756098224 LenY= 3756041139 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.086798 -76.537173 -18.832277 -18.822896 -18.821872 -18.795773 -18.794453 -14.206434 -10.001437 -9.974249 -9.971553 -9.970160 -9.953052 -9.939187 -9.933928 -9.930285 -9.918926 -9.892462 -9.885041 -7.687363 -6.506009 -5.713847 -5.699955 -5.699760 -4.722441 -4.721996 -4.721932 -1.103666 -1.011286 -0.972749 -0.958086 -0.947092 -0.819942 -0.747469 -0.741391 -0.714561 -0.690575 -0.664599 -0.651046 -0.639693 -0.620276 -0.595051 -0.568297 -0.542643 -0.522622 -0.499110 -0.485819 -0.483980 -0.468936 -0.455094 -0.440385 -0.429730 -0.426748 -0.421604 -0.417715 -0.413786 -0.413175 -0.409909 -0.393746 -0.388990 -0.381694 -0.369076 -0.356888 -0.341618 -0.335980 -0.327022 -0.317051 -0.314338 -0.303732 -0.302017 -0.298557 -0.282959 -0.280213 -0.261542 -0.253447 -0.247759 -0.246912 -0.236414 -0.235930 -0.225977 -0.131758 -0.100898 -0.065182 -0.054634 -0.038602 -0.031463 0.003656 0.050842 0.054791 0.070529 0.076496 0.083160 0.093725 0.100610 0.107066 0.113406 0.115379 0.120093 0.131225 0.141847 0.148493 0.151321 0.155182 0.157580 0.162822 0.166169 0.173660 0.176415 0.179179 0.190319 0.192075 0.205582 0.210225 0.210790 0.218867 0.220502 0.232784 0.236192 0.241826 0.250365 0.260281 0.263197 0.278465 0.283447 0.288750 0.292999 0.302749 0.315087 0.318996 0.328315 0.335289 0.344938 0.351723 0.359587 0.367902 0.375904 0.381169 0.389680 0.410079 0.414663 0.423531 0.436766 0.454230 0.459659 0.471670 0.473475 0.479247 0.489769 0.491246 0.521068 0.534718 0.545173 0.557454 0.559588 0.580554 0.587030 0.596267 0.605750 0.608138 0.627474 0.634801 0.644433 0.663671 0.675286 0.695274 0.709036 0.726324 0.730460 0.752081 0.761946 0.789789 0.803118 0.824379 0.829831 0.863680 0.880973 0.889867 0.890585 0.910829 0.923037 0.938123 0.946205 0.953644 0.979478 0.987129 1.020458 1.033324 1.042034 1.059885 1.064264 1.079869 1.082621 1.086407 1.099707 1.120634 1.133810 1.160049 1.163508 1.192439 1.200385 1.211051 1.266733 1.333558 1.361019 1.369261 1.436977 1.488868 1.563462 1.596260 1.723738 1.747353 4.552851 4.683025 4.691847 5.111052 5.127995 5.178428 6.217501 7.267822 22.270837 22.465707 22.473837 22.520878 22.549956 22.580232 22.631179 22.658569 22.678154 22.690544 22.767495 31.345399 41.401577 41.449360 41.462005 41.533663 41.549701 166.578580 191.456071 121.096276 106.133182 29.116010 29.117695 29.117718 29.116670 29.116894 22.047051 15.956537 15.953935 15.959256 15.959187 15.955198 15.953942 15.953995 15.952280 15.958497 15.956736 15.956946 18.392939 15.610112 17.448283 17.469808 17.469919 14.676161 14.676756 14.675955 2.490138 2.510797 2.653733 2.684403 2.818468 1.602184 1.688034 1.748809 2.137225 1.578475 1.976789 1.685339 2.052927 1.355696 1.535324 2.169709 1.512993 1.796771 1.669328 2.233045 1.759487 1.652095 1.857713 1.844203 2.077001 1.361461 1.220873 1.396016 1.325230 1.438466 1.281392 1.116696 1.624082 1.400737 1.361995 1.346725 1.247848 1.593450 1.959141 1.673891 1.999671 1.543309 1.366769 1.335859 2.128615 2.175245 2.407476 1.894650 1.823550 1.734233 1.854681 1.980881 2.281207 2.549581 3.279801 1.514932 2.145349 2.457266 2.375379 2.429260 1.970547 2.298067 2.199776 2.245849 1.502451 1.645900 1.634504 1.361880 1.270048 1.163323 1.429751 1.615200 1.451035 1.107428 1.196268 1.643185 1.235323 1.238604 1.472652 1.462810 1.143664 1.155071 1.788068 1.817156 1.628030 1.693503 1.614779 1.488668 1.497969 1.299289 1.359780 1.699928 1.466724 1.656767 1.371630 1.674396 1.992835 2.175139 1.537016 1.485233 1.680500 1.507252 2.002764 1.440775 1.672599 1.705927 1.955080 2.238573 1.945282 1.883666 2.259237 2.154058 2.164144 2.194374 2.274221 2.311073 2.236030 1.752609 2.438641 2.368752 2.220950 2.338319 2.159311 2.379327 2.266702 2.593896 2.384720 2.398424 2.600857 3.014262 2.469228 2.510128 2.490753 2.612082 2.622110 2.415666 2.196701 2.393130 2.630307 2.528279 2.660840 2.571726 2.266436 2.633566 2.789480 2.543842 2.548400 2.744971 2.515522 2.959196 2.786832 2.811257 2.736780 2.820718 2.999544 2.708777 2.991284 2.930523 2.940524 2.738064 2.614950 2.656115 2.814222 2.721408 2.857361 2.608331 2.937571 2.780878 2.824379 2.765502 2.963908 2.829697 2.816921 2.951523 2.726639 2.959012 3.565080 3.147769 3.269358 4.638627 4.886238 5.057446 5.342396 5.380766 11.801394 11.475730 11.479659 13.836951 13.836730 13.790866 25.390301 29.522029 57.408341 57.391442 57.390736 57.410835 57.407208 57.401649 57.397033 57.397094 57.390893 57.395278 57.386098 80.066949 105.852242 105.849066 105.849500 105.842829 105.839427 431.453355 494.977556 1.591525545366D+03 PT6856.900S Tue Jun 6 20:28:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N 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 -0.139989 0.813688 -0.518185 -0.445663 -0.461359 -0.201306 -0.211546 0.043969 -0.288091 0.527943 0.118060 -0.695693 -0.700016 -0.523331 0.419503 -0.354060 -0.390797 -0.492618 -0.482156 0.335723 0.210071 0.219891 0.231127 0.229462 0.221672 0.208909 0.299574 0.290179 0.264282 0.248734 0.239597 0.244445 0.249603 0.242787 0.245592 0.00000 -18.79577 -18.79445 -14.20643 -10.00144 -9.97425 -9.97155 -9.97016 -9.95305 -9.93919 -9.93393 -9.93028 -9.91893 -9.89246 -9.88504 -7.68736 -6.50601 -5.71385 -5.69996 -5.69976 -4.72244 -4.72200 -4.72193 -1.10367 -1.01129 -0.97275 -0.95809 -0.94709 -0.81994 -0.74747 -0.74139 -0.71456 -0.69057 -0.66460 -0.65105 -0.63969 -0.62028 -0.59505 -0.56830 -0.54264 -0.52262 -0.49911 -0.48582 -0.48398 -0.46894 -0.45509 -0.44039 -0.42973 -0.42675 -0.42160 -0.41772 -0.41379 -0.41318 -0.40991 -0.39375 -0.38899 -0.38169 -0.36908 -0.35689 -0.34162 -0.33598 -0.32702 -0.31705 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1.06426 1.07987 1.08262 1.08641 1.09971 1.12063 1.13381 1.16005 1.16351 1.19244 1.20039 1.21105 1.26673 1.33356 1.36102 1.36926 1.43698 1.48887 1.56346 1.59626 1.72374 1.74735 4.55285 4.68303 4.69185 5.11105 5.12799 5.17843 6.21750 7.26782 22.27084 22.46571 22.47384 22.52088 22.54996 22.58023 22.63118 22.65857 22.67815 22.69054 22.76750 31.34540 41.40158 41.44936 41.46201 41.53366 41.54970 166.57858 191.45607 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08680 -76.53717 -18.83228 -18.82290 -18.82187 -18.79577 -18.79445 -14.20643 -10.00144 -9.97425 -9.97155 -9.97016 -9.95305 -9.93919 -9.93393 -9.93028 -9.91893 -9.89246 -9.88504 -7.68736 -6.50601 -5.71385 -5.69996 -5.69976 -4.72244 -4.72200 -4.72193 -1.10367 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74115 1.22720 0.97911 1.00879 1.08650 0.91775 1.80462 1.80293 1.78521 0.21080 0.21113 0.21373 0.76482 0.74263 0.52108 0.90153 0.86733 0.41650 0.74234 1.22717 0.95588 1.02498 1.03454 0.45663 1.82742 1.82786 1.83099 0.16651 0.16625 0.16297 0.51795 0.52528 0.60097 0.39153 0.36986 0.30472 1.13239 0.85933 0.94033 0.94713 0.98891 1.19150 1.23457 0.26009 0.46177 0.47585 1.13247 0.85933 0.94559 0.94478 1.09786 1.12953 1.16234 0.38359 0.37387 0.42620 1.13247 0.85933 0.94508 0.94920 1.20106 1.04100 1.14686 0.45950 0.29291 0.43780 1.13276 0.85883 0.99059 0.93124 1.24067 0.98197 1.06330 0.38624 0.26307 0.35995 1.13275 0.85883 0.98944 0.93578 1.28025 1.00535 1.00278 0.40686 0.26591 0.33259 1.15967 0.83047 0.89260 0.66033 1.00314 0.94567 0.95638 0.17993 0.10884 0.25472 1.17431 0.81409 0.72242 0.60815 0.93080 0.82817 0.86529 0.17571 0.04376 0.03960 1.17446 0.81381 0.76022 0.42290 0.90725 0.91588 0.73392 -0.18954 -0.21213 0.19507 1.17435 0.81386 0.75675 0.44761 0.76499 0.94932 0.86434 -0.02650 -0.13043 0.21969 1.17427 0.81432 0.72651 0.69549 0.92737 0.91909 0.85287 0.21911 0.22532 0.13176 1.17425 0.81430 0.72401 0.71030 0.90747 0.89460 0.90190 0.19033 0.20104 0.19639 1.17429 0.81392 0.74564 0.58384 0.92273 0.92763 0.79564 0.08725 0.15462 0.25066 1.17448 0.81391 0.77715 0.31744 0.74068 0.97376 0.80407 -0.05696 -0.09223 0.18841 1.17438 0.81400 0.75604 0.56452 0.93605 0.93450 0.74243 0.09156 0.10842 0.22022 1.17434 0.81408 0.74978 0.57296 0.91726 0.93087 0.78296 0.06904 0.12892 0.23736 1.17439 0.81439 0.75164 0.67555 0.92314 0.81713 0.88206 0.17910 0.11394 0.14591 1.17439 0.81440 0.75152 0.67608 0.87586 0.76127 0.98469 0.14998 0.09566 0.19257 0.51211 0.23794 0.51022 0.27463 0.51073 0.27325 0.50937 0.24105 0.51014 0.26126 0.51013 0.26348 0.51264 0.28383 0.51017 0.21814 0.50667 0.20945 0.50957 0.22434 0.51088 0.23945 0.50748 0.24935 0.51148 0.24348 0.51075 0.23849 0.50827 0.25088 0.51115 0.23986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N 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 -0.202823 0.866149 -0.491856 -0.455561 -0.465205 -0.208617 -0.210556 0.008242 -0.202305 0.478154 0.166016 -0.686111 -0.714595 -0.456225 0.359277 -0.342125 -0.377573 -0.477244 -0.476407 0.249949 0.215155 0.216016 0.249585 0.228607 0.226394 0.203530 0.271684 0.283878 0.266091 0.249673 0.243169 0.245037 0.250769 0.240847 0.248982 0.00000 2.58540974e+00 4.57981845e-01 2.18811619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5715 1.1641 0.5562 6.6969 -135.1883 -111.2338 -135.1842 -6.4940 -2.0841 6.5558 -7.9862 15.9683 -7.9821 -6.4940 -2.0841 6.5558 119.7901 -33.5448 40.2842 -2.9803 8.0249 16.1044 -61.8257 -6.0410 17.1302 15.0189 -7007.5618 -1818.8833 -790.6558 -262.1107 -34.4316 -1.3959 41.3701 50.3643 25.9035 -1302.3489 -1324.2128 -462.1638 126.3947 41.0870 16.5923 0 -1597.6355393 9.429E-9 3.256E-5 -5.9375433,11.8720246,-5.9344813,-4.8281146,-1.5494744,4.8741015 C01 [X(C11H16N1O5P1S1)] 2.5854097 0.4579818 0.2188116 @ -0.000006990 0.000035432 -0.000089883 -0.000061406 -0.000134309 0.000129104 0.000130723 0.000082370 0.000009219 0.000009765 0.000040526 -0.000001701 -0.000020824 0.000007634 0.000008566 0.000011196 0.000044920 -0.000012125 -0.000004161 0.000012833 -0.000003373 -0.000048030 -0.000058060 0.000020399 -0.000010748 -0.000007693 -0.000070917 0.000029392 -0.000025732 -0.000000067 -0.000001652 0.000007548 -0.000002234 -0.000011519 -0.000013022 0.000058788 0.000017891 0.000016687 0.000015850 0.000015594 0.000023234 0.000016482 -0.000093199 -0.000037836 -0.000045559 -0.000013891 0.000006632 0.000005511 0.000025421 0.000012147 -0.000005746 -0.000001025 -0.000020038 -0.000022060 0.000006224 -0.000009226 0.000004203 -0.000007535 0.000014066 0.000012509 0.000003976 0.000002551 -0.000009293 0.000001218 0.000007401 -0.000000287 -0.000001783 -0.000000365 -0.000008091 0.000003883 -0.000000653 0.000006810 0.000003730 0.000006294 0.000002163 0.000004707 0.000008798 0.000008409 -0.000004025 0.000003488 -0.000005297 0.000010163 -0.000003382 0.000004570 -0.000001842 -0.000002837 0.000005566 -0.000001505 -0.000008063 -0.000003954 -0.000002458 0.000001642 -0.000005722 -0.000001062 -0.000011973 -0.000000355 0.000001779 -0.000001504 -0.000005949 0.000008454 0.000002597 -0.000012176 0.000009540 -0.000002106 -0.000003362 289.16016099999985 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000074130 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H16NO5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.16016099999985 0 1 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15593.inp" -scrdir="/scratch/" chk=000074130-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 000074130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 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 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| 0.000192 0.000038 0.059426 0.016558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.9212994202 238 544 238 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.16016099999985 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057058 0.000000 3.275801 1.748790 0.000000 3.242371 1.718009 2.624831 0.000000 3.250682 1.719719 2.633146 2.643649 0.000000 8.083988 7.695870 6.309118 8.928409 8.003955 0.000000 7.414834 7.435701 6.464768 8.948731 7.602048 2.275896 0.000000 7.109846 6.869962 5.670683 8.250581 7.122579 1.294481 1.294638 0.000000 5.632932 5.528897 5.015374 7.156926 5.265117 4.338949 2.855944 3.112010 0.000000 4.980984 4.633082 3.772764 6.161161 4.679092 3.663840 2.931445 2.554025 1.533247 0.000000 5.801763 5.410533 4.195748 6.773228 5.709900 2.378043 2.395201 1.480785 2.629721 1.429167 0.000000 5.361643 5.827437 5.618868 7.535290 5.794366 5.094000 3.201950 3.801420 1.556354 2.522539 3.468661 0.000000 5.792675 5.452871 5.205238 7.014442 4.720389 5.596791 4.286923 4.471235 1.548639 2.570786 3.845622 2.555467 0.000000 3.872230 3.241041 2.475796 4.759745 3.339878 4.769552 4.318219 3.805178 2.540519 1.417260 2.414567 3.306792 2.957038 0.000000 3.773474 2.793496 1.411628 4.001266 3.381506 4.952952 5.064490 4.262554 3.853428 2.467538 2.785500 4.552344 4.326564 1.408833 0.000000 5.761118 5.165380 3.675008 6.267646 5.736258 2.735689 3.592240 2.445714 3.929137 2.494146 1.418725 4.699177 4.982718 2.810172 2.414588 0.000000 4.842353 3.994931 2.392922 4.933250 4.732951 4.126340 4.793596 3.751586 4.421358 2.889348 2.445252 5.151398 5.193958 2.461306 1.413403 1.400065 0.000000 3.603009 2.758861 3.431253 1.483645 4.054811 9.488381 9.624215 8.887553 8.120535 7.019172 7.447503 8.353297 8.178949 5.687172 4.746285 6.764725 5.405428 0.000000 3.680589 2.751979 4.055819 3.355775 1.485173 9.286044 8.647747 8.318625 6.086621 5.792460 6.961685 6.427655 5.307806 4.551938 4.791514 7.124147 6.171739 4.683616 0.000000 6.693762 6.536925 5.856078 8.124571 6.252910 3.830107 2.218897 2.692110 1.103176 2.153616 2.740428 2.153422 2.161066 3.408729 4.598368 4.139873 4.911650 9.075786 7.105182 0.000000 4.381425 5.063033 5.128221 6.779243 5.123408 5.801554 4.112138 4.518412 2.207001 2.785279 3.880356 1.106037 2.850018 3.087857 4.267239 4.901534 5.067803 7.561553 5.654218 3.085310 0.000000 6.151830 6.683286 6.601175 8.396971 6.477012 5.820401 3.737221 4.557603 2.194208 3.484939 4.428399 1.105335 2.759981 4.271826 5.581093 5.726676 6.220948 9.270892 6.930284 2.499608 1.792482 0.000000 5.709588 6.303253 5.938492 7.980958 6.515838 4.602312 2.634704 3.354964 2.203568 2.776188 3.286582 1.102645 3.516538 3.730702 4.775516 4.471713 5.106896 8.648574 7.257377 2.478625 1.795685 1.788064 0.000000 6.245236 5.535455 5.099973 6.951324 4.638849 5.541284 4.624015 4.580179 2.211958 2.797757 3.911019 3.529146 1.104974 3.066616 4.271396 4.909756 5.078147 8.191149 5.332842 2.574357 3.840287 3.805241 4.383196 0.000000 6.637502 6.444362 6.296256 8.013154 5.630970 6.171587 4.620431 5.050887 2.177062 3.507271 4.683108 2.825094 1.105049 4.036825 5.419318 5.923138 6.246401 9.191881 6.027954 2.429918 3.266672 2.579055 3.798392 1.789019 0.000000 4.987919 4.729680 4.809965 6.298571 3.918453 6.361160 5.074868 5.199447 2.219313 2.939553 4.348415 2.784709 1.106012 2.839538 4.174762 5.326301 5.271891 7.488024 4.335227 3.098347 2.634352 3.034564 3.830332 1.791692 1.776947 0.000000 3.510055 2.893949 2.714103 4.495217 2.601894 5.748857 5.042405 4.712272 2.718782 2.172003 3.414137 3.347787 2.612366 1.093231 2.162794 3.902173 3.440161 5.584192 3.623705 3.730388 2.916451 4.154691 4.029206 2.809495 3.658187 2.121862 0.000000 6.693276 6.122652 4.564967 7.098713 6.765952 2.367324 3.829282 2.596457 4.793911 3.466442 2.166076 5.521697 5.925056 3.902299 3.418768 1.092804 2.175494 7.465754 8.176619 4.822125 5.815046 6.515047 5.142112 5.817067 6.806475 6.353115 4.994215 0.000000 5.198370 4.241495 2.592217 4.821675 5.166109 4.790875 5.737434 4.629121 5.513226 3.981779 3.447984 6.203487 6.242331 3.445045 2.174922 2.184216 1.092730 5.068403 6.619940 5.991456 6.059606 7.283980 6.114692 6.072999 7.308450 6.265666 4.330046 2.541103 0.000000 4.545214 3.633044 4.339518 2.056242 4.657180 10.466077 10.660382 9.897960 9.087662 8.005892 8.447853 9.365776 9.042545 6.646550 5.707915 7.735937 6.353737 1.099465 5.096835 10.044526 8.564034 10.257688 9.704107 8.993602 10.043665 8.321112 6.484394 8.412208 5.950209 0.000000 3.062281 2.917276 3.869341 2.141882 4.355814 9.707340 9.650695 9.022703 8.147696 7.134289 7.617258 8.172062 8.270426 5.849064 5.043022 7.032091 5.749527 1.105405 4.816141 9.142860 7.296921 9.059928 8.428981 8.427866 9.237650 7.521216 5.697914 7.755679 5.508269 1.811976 0.000000 4.027606 3.130423 3.227034 2.129174 4.542553 8.927732 9.282060 8.448598 8.073195 6.829581 7.049478 8.370000 8.293901 5.583021 4.447281 6.196732 4.832909 1.103195 5.422094 8.954643 7.670519 9.357031 8.554153 8.264927 9.350174 7.725445 5.692638 6.779989 4.319748 1.809403 1.814326 0.000000 4.623857 3.636769 4.667412 4.277815 2.056087 9.398128 8.704328 8.427344 6.017497 5.909639 7.143888 6.493205 4.998475 4.800498 5.228465 7.437804 6.603594 5.674958 1.099396 6.964373 5.838147 6.877438 7.419079 4.914240 5.608639 4.066709 3.812724 8.497998 7.135541 6.049326 5.883263 6.358254 0.000000 3.182572 2.941631 4.422108 3.797134 2.142264 9.397601 8.540038 8.341499 5.962632 5.803585 7.033625 6.035772 5.266907 4.645648 5.027556 7.301265 6.425147 4.936469 1.105444 7.027803 5.150614 6.477453 6.855196 5.516701 5.906591 4.206500 3.669380 8.370731 6.939738 5.441494 4.818917 5.711820 1.811366 0.000000 4.099878 3.080125 4.473664 3.090177 2.131600 10.129701 9.622107 9.219029 7.133681 6.731074 7.818005 7.476129 6.385545 5.421814 5.440639 7.832932 6.757742 4.332564 1.102969 8.149875 6.672649 8.007999 8.265842 6.351738 7.118448 5.431261 4.580820 8.848190 7.054997 4.521668 4.526906 5.194814 1.809127 1.815578 0.000000 C11H16NO5PS 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 0 289.16016099999985 AuxInfo=1/0/N:12,13,18,19,17,16,14,9,15,10,11,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,18.4,19.1/rA:35S1P4OOOO1O1NCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s9;s8s10;s9;s9;s10;s3s14;s11;s15s16;s4;s5;s9;s12;s12;s12;s13;s13;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5422289 0.1683547 0.1471334 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= 11935 NPrTT= 59098 LenC2= 10282 LenP2D= 31518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1597.03249597067 -1597.24343096181 -0.210934991142 -1597.55721365652 -0.313782694709 -1597.58794894820 -0.030735291678 -1597.62766881456 -0.039719866361 -1597.63113516469 -0.003466350130 -1597.63451833284 -0.003383168156 -1597.63548328867 -0.000964955826 -1597.63554799660 -0.000064707936 -1597.63555391355 -0.000005916946 -1597.63553480780 0.000019105749 -1597.63553492315 -0.000000115349 -1597.63553514026 -0.000000217110 -1597.63553524462 -0.000000104360 -1597.63553563922 -0.000000394598 -1597.63553565303 -0.000000013809 -1597.63553565364 -0.000000000610 -1597.63553565372 -0.000000000080 -1597.63553565371 0.000000000005 -1597.63553565365 0.000000000060 -1597.63553565 20 1.591525586602e+03 -7.305209664672e+03 2.345127242996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 6.03D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 6.05D+02 8.69D+00. 105 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 105 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.36D-04 2.97D-03. 76 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.54D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.89D-12 3.66D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.56D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.907 -1.290 194.891 4.122 9.875 140.377 453.279 1.201 405.562 24.519 70.875 314.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2752.600S Tue Jun 6 20:39:45 2017 -88.08679 -76.53717 -18.83228 -18.82290 -18.82187 -18.79577 -18.79445 -14.20643 -10.00144 -9.97425 -9.97155 -9.97016 -9.95306 -9.93919 -9.93393 -9.93029 -9.91893 -9.89246 -9.88504 -7.68736 -6.50601 -5.71384 -5.69995 -5.69976 -4.72244 -4.72199 -4.72193 -1.10367 -1.01128 -0.97275 -0.95808 -0.94709 -0.81994 -0.74747 -0.74139 -0.71456 -0.69058 -0.66460 -0.65105 -0.63969 -0.62028 -0.59505 -0.56830 -0.54264 -0.52262 -0.49911 -0.48582 -0.48398 -0.46894 -0.45509 -0.44038 -0.42973 -0.42675 -0.42160 -0.41772 -0.41379 -0.41317 -0.40991 -0.39375 -0.38899 -0.38169 -0.36908 -0.35689 -0.34162 -0.33598 -0.32702 -0.31705 -0.31434 -0.30373 -0.30202 -0.29856 -0.28296 -0.28021 -0.26154 -0.25345 -0.24776 -0.24691 -0.23641 -0.23593 -0.22598 -0.13176 -0.10090 -0.06518 -0.05464 -0.03860 -0.03146 0.00366 0.05084 0.05479 0.07053 0.07650 0.08316 0.09373 0.10061 0.10707 0.11341 0.11538 0.12009 0.13122 0.14185 0.14849 0.15132 0.15518 0.15758 0.16282 0.16617 0.17366 0.17641 0.17918 0.19032 0.19208 0.20558 0.21023 0.21079 0.21887 0.22050 0.23278 0.23619 0.24183 0.25036 0.26028 0.26320 0.27846 0.28345 0.28875 0.29300 0.30275 0.31509 0.31900 0.32831 0.33529 0.34494 0.35172 0.35958 0.36791 0.37590 0.38117 0.38968 0.41008 0.41466 0.42354 0.43677 0.45423 0.45965 0.47168 0.47348 0.47924 0.48977 0.49124 0.52107 0.53472 0.54518 0.55745 0.55959 0.58055 0.58703 0.59627 0.60575 0.60814 0.62747 0.63480 0.64444 0.66367 0.67528 0.69527 0.70904 0.72632 0.73046 0.75208 0.76195 0.78979 0.80312 0.82438 0.82983 0.86368 0.88097 0.88987 0.89058 0.91083 0.92303 0.93812 0.94620 0.95364 0.97948 0.98713 1.02045 1.03332 1.04204 1.05988 1.06427 1.07987 1.08263 1.08641 1.09971 1.12063 1.13381 1.16005 1.16351 1.19244 1.20039 1.21105 1.26674 1.33356 1.36102 1.36926 1.43698 1.48887 1.56346 1.59626 1.72374 1.74735 4.55286 4.68303 4.69185 5.11105 5.12801 5.17843 6.21750 7.26783 22.27084 22.46571 22.47384 22.52088 22.54996 22.58023 22.63118 22.65857 22.67815 22.69054 22.76749 31.34540 41.40158 41.44936 41.46201 41.53366 41.54970 166.57858 191.45608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O O N 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 -0.202806 0.866117 -0.491862 -0.455549 -0.465202 -0.208619 -0.210562 0.008245 -0.202254 0.478067 0.166010 -0.686108 -0.714592 -0.456236 0.359321 -0.342108 -0.377562 -0.477250 -0.476397 0.249937 0.215153 0.216011 0.249586 0.228606 0.226393 0.203526 0.271692 0.283876 0.266091 0.249673 0.243171 0.245038 0.250768 0.240842 0.248982 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 S P O O O O O N C C C C C C C C C C C -0.202806 0.866117 -0.491862 -0.455549 -0.465202 -0.208619 -0.210562 0.008245 0.047683 0.478067 0.166010 -0.005358 -0.056067 -0.184543 0.359321 -0.058232 -0.111470 0.260631 0.264194 0.00000 -2.58188836e+00 4.74943749e-01 -2.23388153e-01 2.55906965e+02 -1.28993230e+00 1.94891314e+02 4.12230053e+00 9.87502306e+00 1.40377438e+02 -4.0840 -0.0026 -0.0021 -0.0019 3.6889 7.2520 18.2823 29.7017 39.4145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0013 29.4857 39.3942 43.8516 48.4755 77.4024 83.6224 95.3905 109.1891 114.2009 122.2533 128.3218 151.5613 189.1606 197.1210 217.3970 224.2328 232.7832 247.9172 274.4079 286.5006 290.0997 324.2502 343.5726 367.0969 388.2714 424.4503 430.1507 451.3227 489.2313 540.0960 553.8472 595.7287 627.9893 661.8861 672.9827 689.8590 695.3603 740.1365 746.0269 781.6172 838.8693 870.5923 894.4389 921.8725 930.4586 956.3726 961.4936 971.5205 973.6930 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