Gaussian 09 GINC-KIMIK2035 CBGUSER 000080335 EM64L-G09RevD.01 12-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 296.2144999999998 0 1 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7856.inp" -scrdir="/scratch/" chk=000080335.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 000080335 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 2 3 7 9 15 32 21 33 21 10 22 20 30 31 11 12 13 14 18 23 19 24 15 25 17 26 16 17 21 27 20 28 20 29 1.451 1.4503 1.7228 1.7699 1.3628 0.9704 1.3605 0.9811 1.2342 1.4278 1.0285 1.4102 1.0113 1.0114 1.383 1.3831 1.3949 1.3949 1.3949 1.0855 1.3948 1.0851 1.3949 1.0876 1.3949 1.0855 1.395 1.3949 1.4563 1.0869 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 15 21 1 1 10 20 20 30 1 1 11 7 7 13 9 9 18 9 9 19 10 10 15 10 10 17 4 4 13 15 15 17 14 14 16 11 11 20 12 12 20 8 8 18 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 9 7 9 9 32 33 10 22 22 30 31 31 11 12 12 13 14 14 18 23 23 19 24 24 15 25 25 17 26 26 13 16 16 17 21 21 16 27 27 20 28 28 20 29 29 18 19 19 6 16 16 119.7811 108.9923 106.8396 110.0338 107.7762 101.8722 110.6723 111.8519 118.7992 115.8549 114.8859 120.0336 120.0391 119.9264 119.1398 119.144 121.7162 120.0162 119.9896 119.9942 119.1343 121.9757 118.8878 119.151 122.1239 118.7232 120.0105 120.2622 119.7271 120.0011 121.498 118.4726 119.1384 120.8688 119.9927 119.9989 120.8795 119.1216 120.0025 118.2688 121.719 120.0111 119.307 120.6818 119.9944 119.3025 120.7031 120.042 119.9649 119.993 122.2485 112.402 125.3495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 7 7 32 32 33 33 1 1 22 22 30 30 31 31 1 1 12 12 1 1 11 11 7 7 14 14 7 7 13 13 9 9 23 23 9 9 24 24 10 10 25 25 10 10 26 26 4 4 13 13 15 15 21 21 15 15 17 17 11 11 28 28 12 12 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 15 15 21 21 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 10 22 10 22 10 22 11 12 11 12 11 12 13 16 6 16 13 14 13 14 18 19 18 19 18 23 18 23 19 24 19 24 15 25 15 25 17 26 17 26 20 28 20 28 20 29 20 29 4 16 4 16 16 27 16 27 17 21 17 21 14 27 14 27 5 6 5 6 8 19 8 19 8 18 8 18 165.8686 22.736 -60.926 155.9414 53.1986 -89.934 -24.2779 155.7979 -154.2187 25.857 89.9951 -89.9292 176.8473 -3.0999 -0.0344 -179.9852 -119.971 59.9988 23.5041 -156.5261 -0.2083 179.8628 -179.8596 0.2115 -179.9324 -0.4777 -0.0102 179.4445 179.946 -0.5627 0.0238 179.5151 179.9594 0.1136 -0.0104 -179.8562 -179.9752 1.9906 -0.0053 -178.0396 -0.0092 179.8875 -179.4809 0.4157 -0.0178 179.8987 -179.5266 0.39 -179.9277 0.02 -0.081 179.8667 0.0115 -178.8764 178.1047 -0.7831 179.9329 -0.0383 -0.0139 -179.9851 -0.0019 178.8466 179.9698 -1.1817 149.9186 -30.0304 -30.0528 149.9982 -179.9142 0.0147 0.1906 -179.8805 179.9279 -0.0011 0.0125 -179.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 10437 LenP2D= 33338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00750 0.00850 0.01004 0.01297 0.01539 0.01557 0.01557 0.01715 0.01883 0.01935 0.01978 0.02126 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02166 0.02183 0.02189 0.02203 0.02243 0.02259 0.02362 0.05376 0.07437 0.09437 0.10305 0.13535 0.14103 0.15376 0.15894 0.15953 0.15992 0.15994 0.15997 0.16000 0.16000 0.16005 0.16101 0.17355 0.19205 0.19553 0.21997 0.22130 0.22412 0.23255 0.23581 0.23748 0.24248 0.24660 0.24835 0.24996 0.25000 0.25011 0.26098 0.27001 0.27495 0.35063 0.35112 0.35161 0.35182 0.35265 0.35354 0.35361 0.36306 0.39197 0.40890 0.42421 0.42506 0.42560 0.42917 0.43705 0.44577 0.45412 0.45731 0.45747 0.46321 0.46443 0.46477 0.47034 0.47864 0.48265 0.48412 0.50746 0.51286 0.53026 0.54916 0.74225 0.85971 0.95529 RFO step: Lambda=-4.64541744D-07. 1 2 3 0.00121531 0.00000134 0.00000000 0.00000064 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.06952 3.06271 3.55219 3.52469 2.60454 1.93238 2.62918 1.87941 2.42319 2.65097 1.94386 2.62083 1.92052 1.92053 2.66191 2.66130 2.67949 2.71191 2.65293 2.06911 2.65326 2.06771 2.66585 2.06858 2.63766 2.06627 2.72351 2.69360 2.74911 2.06733 2.70356 2.07089 2.70216 2.07064 2.15645 1.75780 1.89983 1.86646 1.88796 1.87529 1.88500 1.89737 2.16433 1.87539 2.08545 2.11198 2.11156 2.05965 2.06250 2.07686 2.14376 2.08065 2.10214 2.09934 2.06729 2.10107 2.11439 2.06700 2.10268 2.11327 2.09730 2.12134 2.06454 2.08120 2.08382 2.11730 2.06015 2.12946 2.09339 2.07323 2.06521 2.14471 2.12142 2.09815 2.06330 2.10423 2.08878 2.09016 2.10481 2.08726 2.09111 2.10160 2.10237 2.07918 2.09529 2.01851 2.16938 2.98453 0.42640 -1.02592 2.69914 0.99765 -1.56047 -0.33762 2.79183 -2.72209 0.40736 1.55176 -1.60197 3.12855 0.00787 -0.01013 3.13248 -2.45689 0.73400 0.03648 -3.05582 -0.00433 -3.13706 3.13973 0.00700 3.13761 0.02758 0.00866 -3.10137 -3.14015 -0.02171 -0.01129 3.10714 -3.06985 0.06601 0.02253 -3.12480 3.09510 -0.00236 0.00334 -3.09412 0.00401 -3.13139 3.11378 -0.02161 0.00125 3.13793 -3.11704 0.01964 3.12762 -0.03444 -0.00842 3.11271 -0.01716 -3.13120 3.07943 -0.03461 3.14101 -0.00908 0.02072 -3.12937 0.00529 3.11986 -3.12740 -0.01283 -3.13743 0.00524 -0.00470 3.13797 3.13684 -0.01349 -0.01095 3.12190 -3.13954 0.01080 0.00698 -3.12587 -0.00009 -0.00013 0.00017 0.00003 0.00017 0.00001 0.00008 -0.00001 -0.00001 -0.00010 -0.00006 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00006 -0.00003 0.00004 -0.00002 -0.00012 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00005 -0.00006 -0.00002 0.00020 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00007 0.00001 0.00003 -0.00007 0.00004 -0.00002 -0.00003 -0.00010 -0.00002 0.00004 -0.00001 -0.00001 -0.00007 -0.00007 -0.00005 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00007 -0.00004 -0.00006 -0.00005 -0.00012 -0.00002 -0.00005 -0.00003 -0.00006 -0.00003 0.00009 0.00014 -0.00013 0.00014 -0.00018 -0.00004 -0.00005 0.00003 -0.00001 0.00006 0.00007 0.00001 0.00001 -0.00003 0.00000 -0.00007 0.00007 0.00005 -0.00004 -0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00001 0.00003 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0.00006 0.00008 -0.00008 -0.00003 -0.00006 -0.00002 -0.00007 -0.00003 -0.00009 -0.00006 0.00015 -0.00002 -0.00026 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00020 0.00007 0.00002 0.00010 -0.00033 -0.00005 0.00118 -0.00020 0.00051 0.00035 0.00066 0.00008 0.00007 -0.00015 0.00015 -0.00022 0.00008 0.00001 0.00012 -0.00012 -0.00005 0.00003 0.00004 -0.00005 -0.00007 0.00013 0.00012 -0.00012 0.00000 0.00006 -0.00015 0.00009 -0.00011 0.00020 -0.00010 0.00002 0.00014 -0.00015 0.00001 0.00007 -0.00007 0.00002 0.00010 -0.00012 0.00002 0.00008 -0.00010 0.00000 0.00002 -0.00002 -0.00002 0.00008 -0.00006 0.00142 -0.00132 0.00174 -0.00099 0.00138 -0.00135 -0.00052 -0.00027 -0.00053 -0.00028 -0.00046 -0.00021 0.00027 0.00076 -0.00108 -0.00072 -0.00058 -0.00075 0.00236 0.00218 0.00008 -0.00014 0.00017 -0.00005 0.00023 -0.00004 -0.00002 -0.00030 -0.00024 0.00009 0.00002 0.00035 -0.00016 -0.00017 0.00002 0.00001 0.00056 0.00048 0.00039 0.00030 -0.00005 -0.00022 0.00023 0.00006 0.00006 0.00018 -0.00027 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-0.00151 0.00201 -0.00093 0.00149 -0.00146 -0.00064 -0.00031 -0.00050 -0.00018 -0.00048 -0.00015 0.00027 0.00072 -0.00100 -0.00122 -0.00049 -0.00079 0.00268 0.00238 0.00007 -0.00015 0.00017 -0.00005 0.00023 -0.00003 -0.00011 -0.00037 -0.00023 0.00008 0.00011 0.00042 -0.00026 -0.00018 0.00004 0.00012 0.00060 0.00064 0.00029 0.00033 0.00000 -0.00020 0.00026 0.00006 0.00000 0.00014 -0.00031 -0.00016 -0.00002 -0.00046 -0.00010 -0.00053 -0.00020 -0.00020 -0.00025 -0.00025 0.00008 -0.00035 0.00054 0.00010 -0.00021 -0.00021 0.00024 0.00025 0.00054 0.00031 0.00009 -0.00014 -0.00011 0.00010 0.00008 0.00030 0.00012 -0.00010 -0.00003 -0.00025 3.06932 3.06243 3.55302 3.52482 2.60494 1.93237 2.62937 1.87937 2.42324 2.65059 1.94370 2.62079 1.92052 1.92053 2.66181 2.66117 2.67950 2.71197 2.65281 2.06904 2.65317 2.06765 2.66575 2.06851 2.63750 2.06617 2.72360 2.69353 2.74873 2.06729 2.70351 2.07087 2.70208 2.07062 2.15674 1.75801 1.89972 1.86670 1.88744 1.87521 1.88613 1.89720 2.16483 1.87580 2.08618 2.11208 2.11164 2.05946 2.06265 2.07657 2.14390 2.08071 2.10222 2.09921 2.06719 2.10112 2.11444 2.06691 2.10261 2.11343 2.09739 2.12121 2.06458 2.08130 2.08363 2.11738 2.06017 2.12952 2.09330 2.07329 2.06528 2.14458 2.12138 2.09824 2.06325 2.10426 2.08890 2.09001 2.10484 2.08736 2.09098 2.10160 2.10239 2.07916 2.09527 2.01864 2.16928 2.98596 0.42489 -1.02391 2.69820 0.99914 -1.56193 -0.33826 2.79152 -2.72259 0.40718 1.55129 -1.60212 3.12882 0.00858 -0.01113 3.13126 -2.45738 0.73320 0.03916 -3.05344 -0.00426 -3.13722 3.13991 0.00695 3.13784 0.02755 0.00855 -3.10173 -3.14038 -0.02164 -0.01118 3.10756 -3.07011 0.06583 0.02257 -3.12467 3.09570 -0.00172 0.00363 -3.09380 0.00400 -3.13159 3.11404 -0.02155 0.00125 3.13807 -3.11735 0.01948 3.12760 -0.03489 -0.00852 3.11217 -0.01736 -3.13140 3.07918 -0.03486 3.14109 -0.00943 0.02125 -3.12927 0.00508 3.11965 -3.12716 -0.01259 -3.13689 0.00555 -0.00461 3.13783 3.13673 -0.01339 -0.01087 3.12220 -3.13942 0.01070 0.00695 -3.12612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000037 0.005473 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.589219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 2 3 7 9 15 32 21 33 21 10 22 20 30 31 11 12 13 14 18 23 19 24 15 25 17 26 16 17 21 27 20 28 20 29 1.6243 1.6207 1.8797 1.8652 1.3783 1.0226 1.3913 0.9945 1.2823 1.4028 1.0286 1.3869 1.0163 1.0163 1.4086 1.4083 1.4179 1.4351 1.4039 1.0949 1.404 1.0942 1.4107 1.0946 1.3958 1.0934 1.4412 1.4254 1.4548 1.094 1.4307 1.0959 1.4299 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 15 21 1 1 10 20 20 30 1 1 11 7 7 13 9 9 18 9 9 19 10 10 15 10 10 17 4 4 13 15 15 17 14 14 16 11 11 20 12 12 20 8 8 18 5 5 6 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 9 7 9 9 32 33 10 22 22 30 31 31 11 12 12 13 14 14 18 23 23 19 24 24 15 25 25 17 26 26 13 16 16 17 21 21 16 27 27 20 28 28 20 29 29 18 19 19 6 16 16 123.5555 100.7143 108.8522 106.9401 108.1722 107.4463 108.0023 108.711 124.0072 107.4521 119.4877 121.0075 120.9834 118.009 118.1724 118.9954 122.8283 119.2124 120.4438 120.2831 118.4468 120.3823 121.1456 118.4302 120.4745 121.0817 120.1662 121.5436 118.2894 119.2438 119.3942 121.3123 118.0379 122.0092 119.9421 118.7875 118.3279 122.8826 121.5486 120.2149 118.2183 120.5636 119.6783 119.7572 120.5967 119.591 119.8117 120.4129 120.4571 119.128 120.0513 115.6522 124.2965 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 7 7 32 32 33 33 1 1 22 22 30 30 31 31 1 1 12 12 1 1 11 11 7 7 14 14 7 7 13 13 9 9 23 23 9 9 24 24 10 10 25 25 10 10 26 26 4 4 13 13 15 15 21 21 15 15 17 17 11 11 28 28 12 12 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 15 15 21 21 10 10 10 10 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 10 22 10 22 10 22 11 12 11 12 11 12 13 16 6 16 13 14 13 14 18 19 18 19 18 23 18 23 19 24 19 24 15 25 15 25 17 26 17 26 20 28 20 28 20 29 20 29 4 16 4 16 16 27 16 27 17 21 17 21 14 27 14 27 5 6 5 6 8 19 8 19 8 18 8 171.0011 24.4312 -58.7808 154.6493 57.1613 -89.4086 -19.3443 159.9599 -155.9643 23.3399 88.9096 -91.7862 179.2526 0.4508 -0.5807 179.4782 -140.7696 42.0549 2.0899 -175.0856 -0.2478 -179.7404 179.8935 0.4009 179.772 1.5805 0.4963 -177.6953 -179.9171 -1.244 -0.647 178.0261 -175.8893 3.7821 1.2909 -179.0377 177.3364 -0.1351 0.1912 -177.2803 0.2295 -179.4155 178.4066 -1.2384 0.0716 179.7901 -178.5931 1.1255 179.1993 -1.9732 -0.4826 178.3449 -0.9832 -179.4045 176.4382 -1.9831 179.9665 -0.5202 1.1869 -179.2997 0.3029 178.7546 -179.187 -0.7353 -179.7615 0.3002 -0.2694 179.7923 179.7278 -0.7729 -0.6275 178.8718 -179.8823 0.6187 0.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2144999999998 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451036 0.000000 1.450302 2.509857 0.000000 6.064827 7.088011 6.670791 0.000000 7.046582 8.457927 6.784672 4.090740 0.000000 7.622394 8.886470 7.743940 2.758048 2.272955 0.000000 1.722789 2.588553 2.604471 4.822648 6.307316 6.475691 0.000000 5.945966 6.516443 6.536326 6.550269 7.664410 8.144296 6.521477 0.000000 1.769865 2.593428 2.608276 5.587657 6.706525 7.291762 2.712011 4.176101 0.000000 2.715982 3.884363 3.196628 3.653511 4.918159 5.068752 1.427794 6.316059 3.109358 0.000000 2.725582 2.920603 3.834083 5.931282 7.664671 7.985450 3.482584 3.705442 1.382975 4.008037 0.000000 2.725729 3.827497 2.948595 5.405935 5.817543 6.708858 3.482041 3.704656 1.383083 3.349226 2.415920 0.000000 3.780858 4.793346 4.479213 2.377918 4.713172 4.321358 2.444763 6.077549 3.694384 1.394882 4.246526 3.869117 0.000000 3.262907 4.612673 3.099973 4.152626 4.099802 4.767115 2.444439 6.793296 3.718531 1.394884 4.880697 3.529415 2.415938 0.000000 4.948061 6.087055 5.412975 1.362850 3.586296 2.947998 3.721874 6.343052 4.667709 2.416166 5.268491 4.467855 1.394919 2.789882 0.000000 5.268172 6.575793 5.356472 2.398767 2.341335 2.392484 4.217699 6.818606 5.093912 2.789905 5.959471 4.604607 2.416014 2.416103 1.394955 0.000000 4.564559 5.945855 4.341272 3.667054 2.730456 3.569485 3.721599 7.032113 4.686989 2.416066 5.791998 4.177316 2.789693 1.394932 2.416079 1.394908 0.000000 4.023749 4.297251 4.969770 6.088921 7.832017 8.133589 4.676975 2.429804 2.395160 4.914866 1.394905 2.789513 4.879144 5.710871 5.649095 6.353933 6.381473 0.000000 4.023915 4.958469 4.323501 5.578792 6.036562 6.884822 4.676725 2.428904 2.395392 4.394406 2.789880 1.394828 4.554761 4.609911 4.911232 5.105143 4.962668 2.415956 0.000000 4.535754 5.147346 5.166814 5.920215 7.084497 7.614157 5.171781 1.410212 2.765890 5.077506 2.416157 2.415930 5.016428 5.597437 5.486013 5.970661 6.022144 1.394876 1.394927 0.000000 6.673594 8.006290 6.664704 2.842742 1.360495 1.234249 5.673857 7.496703 6.373906 4.246079 7.204204 5.707031 3.755720 3.741376 2.480301 1.456287 2.458403 7.422697 5.980759 6.858136 0.000000 2.360325 2.717529 3.483548 4.882209 6.969357 6.835836 1.028472 6.798350 3.206409 2.081402 3.597399 4.172323 2.609171 3.307594 3.986421 4.743358 4.474763 4.789622 5.235383 5.493262 6.180875 0.000000 2.888111 2.569767 4.185866 6.396964 8.467565 8.622442 3.555692 4.569455 2.163563 4.369362 1.085529 3.407004 4.605513 5.399346 5.778427 6.591901 6.429174 2.141763 3.875235 3.392180 7.900758 3.404995 0.000000 2.890839 4.187954 2.604553 5.518904 5.228378 6.405280 3.564924 4.566493 2.164862 3.244280 3.407593 1.085149 3.983031 2.988566 4.428310 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74091 1.22757 0.97514 1.00619 1.14859 0.41141 1.79832 1.80096 1.79960 0.20840 0.20805 0.20775 0.72877 0.76364 0.74490 0.36090 0.45637 0.28596 1.13254 0.85904 0.95847 1.01917 1.01630 1.21769 1.17474 0.31680 0.43827 0.42101 1.13254 0.85904 0.95846 1.01985 1.21310 1.22919 0.96696 0.43735 0.44571 0.27103 1.13220 0.85953 0.94460 0.88014 1.16272 1.14728 1.18353 0.33156 0.35338 0.40552 1.13229 0.85944 0.95133 0.87251 1.16654 1.21637 1.09413 0.37001 0.45002 0.29242 1.13246 0.85924 0.96725 0.86202 1.12047 1.09239 1.19158 0.31471 0.37122 0.36093 1.15924 0.83094 0.81384 0.85585 0.93240 1.18834 0.97223 0.18961 0.49825 0.25332 1.15903 0.83141 0.81064 0.76051 1.13786 0.94535 1.06946 0.44328 0.19963 0.34158 1.17418 0.81388 0.73891 0.52727 0.91145 0.84282 0.93125 0.19849 -0.06023 0.09377 1.17438 0.81401 0.76643 0.31068 0.81158 0.83052 0.93894 0.00621 -0.08568 -0.12360 1.17435 0.81402 0.75332 0.53102 0.81892 0.93385 0.88073 0.17323 -0.00437 0.17370 1.17435 0.81398 0.75667 0.51641 0.82242 0.92936 0.88068 0.18315 -0.07453 0.16747 1.17424 0.81405 0.74528 0.54021 0.89297 0.84926 0.92886 0.21283 0.17909 0.20702 1.17428 0.81403 0.74819 0.54143 0.87444 0.87201 0.91068 0.09467 0.22955 0.14111 1.17439 0.81384 0.77748 0.28656 0.90139 0.80718 0.85399 0.03873 0.10815 0.03011 1.17414 0.81395 0.74718 0.40206 0.87984 0.89093 0.92229 0.04173 0.10616 -0.07331 1.17437 0.81396 0.75515 0.55683 0.87668 0.82794 0.91791 0.11400 0.11377 0.15622 1.17427 0.81412 0.74603 0.52725 0.85484 0.91885 0.88460 0.21494 0.12015 0.14825 1.17427 0.81411 0.74559 0.53237 0.85002 0.92543 0.88393 0.18826 0.14531 0.15730 1.17443 0.81405 0.77440 0.28788 0.84051 0.83302 0.89691 0.01669 -0.07386 -0.10915 1.17452 0.81384 0.80518 0.19842 0.89401 0.79334 0.80268 0.15514 0.17867 0.07850 0.48325 0.18323 0.51413 0.20951 0.51396 0.20858 0.51233 0.22783 0.51184 0.18443 0.51494 0.21473 0.51778 0.24557 0.51784 0.24507 0.49668 0.19331 0.49663 0.19301 0.47787 0.14313 0.47667 0.13564 -1.0606 -7.3298 0.1777 7.4083 -134.4122 -120.4271 -124.8526 -20.2595 -20.5540 -8.8694 -7.8482 6.1368 1.7114 -20.2595 -20.5540 -8.8694 -90.6782 -176.9969 -3.8957 -15.0412 -104.5265 37.0346 -21.8698 -20.3641 -0.4128 14.5411 -5591.4746 -2159.0730 -906.7556 -247.9359 -407.5773 -414.7382 -57.9651 -78.7611 -63.5761 -1249.7189 -972.6739 -529.4047 -8.7998 -57.3747 -36.1915 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 0 296.2144999999998 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624322 0.000000 1.620718 2.859269 0.000000 6.456531 7.374532 7.077371 0.000000 7.506565 8.956903 7.212317 4.252148 0.000000 7.888448 9.119441 8.050621 2.593851 2.316641 0.000000 1.879740 2.703171 2.817000 4.822986 6.456587 6.480217 0.000000 6.054382 6.749599 6.744113 8.406569 9.182399 9.339446 6.857504 0.000000 1.865184 2.841702 2.826869 6.539690 7.552555 7.876054 3.019047 4.189232 0.000000 2.907070 4.045361 3.424202 3.693777 5.082850 5.108610 1.402834 6.897297 3.558873 0.000000 2.818509 3.104256 4.076917 6.991372 8.562188 8.594243 3.774198 3.726461 1.408621 4.437339 0.000000 2.829980 4.108456 3.118975 6.642893 6.929512 7.538121 3.814666 3.726689 1.408300 3.907490 2.473542 0.000000 4.104366 5.020043 4.821961 2.391149 4.878333 4.278523 2.433109 7.239565 4.468703 1.417925 5.056295 4.821062 0.000000 3.349127 4.780194 3.188019 4.228529 4.227266 4.882421 2.463235 7.083871 3.918868 1.435080 5.081171 3.806406 2.474306 0.000000 5.290441 6.358472 5.766304 1.378265 3.725225 2.868838 3.724269 7.756192 5.481401 2.451719 6.134606 5.532335 1.410708 2.850694 0.000000 5.549826 6.856055 5.633660 2.466272 2.409250 2.421338 4.244736 7.912457 5.720159 2.842989 6.613571 5.456066 2.469166 2.462098 1.441217 0.000000 4.706399 6.151074 4.473767 3.743756 2.831526 3.714921 3.726252 7.574790 5.011955 2.442294 6.122937 4.641439 2.831995 1.395792 2.467264 1.425391 0.000000 4.127427 4.491904 5.210072 7.499455 8.968167 8.961193 4.993566 2.445223 2.416405 5.419847 1.403870 2.841293 5.868312 5.955087 6.761975 7.193222 6.802629 0.000000 4.135243 5.234765 4.502859 7.173758 7.427832 7.954152 5.022992 2.445118 2.416072 4.994817 2.840887 1.404046 5.665138 4.914325 6.219712 6.146639 5.509290 2.466383 0.000000 4.667504 5.409286 5.401956 7.587707 8.451097 8.661807 5.531357 1.386884 2.802350 5.669329 2.461752 2.461668 6.148325 5.897058 6.806179 6.988937 6.544065 1.430661 1.429923 0.000000 6.972404 8.305762 6.964916 2.864290 1.391302 1.282296 5.698443 8.757331 7.025988 4.297106 7.895140 6.608244 3.782265 3.806518 2.486609 1.454765 2.529760 8.335421 7.129577 7.986291 0.000000 2.398195 2.619072 3.632432 4.902847 7.154459 6.882131 1.028647 7.084386 3.411971 2.108713 3.798832 4.430652 2.623879 3.389702 4.026170 4.828630 4.545315 5.034310 5.524090 5.792246 6.254249 0.000000 2.928030 2.632630 4.389508 7.242577 9.203318 9.083160 3.776261 4.622942 2.177890 4.686695 1.094927 3.457854 5.240512 5.540997 6.456939 7.102138 6.673470 2.181690 3.935229 3.461362 8.439620 3.538860 0.000000 2.948944 4.436651 2.676561 6.636035 6.338071 7.243751 3.845988 4.621766 2.177967 3.764255 3.457932 1.094184 4.831269 3.280729 5.411825 5.082212 4.057518 3.935005 2.180557 3.460012 6.192679 4.653545 4.349627 0.000000 4.385658 4.980647 5.382581 2.589714 5.838390 4.918049 2.691997 7.393488 4.725968 2.198351 5.029309 5.311906 1.094648 3.476371 2.156861 3.451328 3.926390 5.842628 6.084565 6.331936 4.642132 2.443012 5.023391 5.507659 0.000000 3.010597 4.503271 2.365234 5.320354 4.887005 5.851950 2.694817 7.164126 3.770522 2.189831 5.080139 3.595162 3.457728 1.093424 3.942899 3.457822 2.174889 6.017365 4.832632 5.929423 4.700876 3.716901 5.559508 2.872250 4.375013 0.000000 5.355506 6.872506 4.822228 4.627383 2.472256 4.024811 4.621326 7.990519 5.622542 3.440612 6.827985 5.038390 3.925788 2.163773 3.451292 2.168677 1.093983 7.442462 5.847646 7.021509 2.744644 5.511179 7.460531 4.276741 5.020094 2.514823 0.000000 4.985325 5.077447 6.178952 8.087999 9.868522 9.688491 5.773206 2.687835 3.413195 6.262958 2.166851 3.937094 6.572652 6.924390 7.484775 8.041743 7.760849 1.095868 3.460293 2.191806 9.160199 5.652352 2.512906 5.030704 6.393453 7.039626 8.447956 0.000000 4.995923 6.210660 5.099785 7.542957 7.253141 7.977249 5.816222 2.688846 3.412191 5.599510 3.936597 2.165960 6.245815 5.280469 6.596030 6.316500 5.656261 3.460680 1.095736 2.191622 7.129436 6.409571 5.030844 2.510127 6.778353 5.173830 5.813341 4.368418 0.000000 6.633431 7.135347 7.471211 8.891572 9.993076 9.980190 7.408086 1.016297 4.792464 7.531142 4.055116 4.555843 7.778880 7.858046 8.344130 8.630765 8.381634 2.659528 3.371936 2.099643 9.481989 7.509962 4.783865 5.518292 7.803966 7.982719 8.864669 2.468125 3.702676 0.000000 6.636932 7.484710 7.139337 8.698001 9.055147 9.356200 7.421624 1.016298 4.792416 7.319771 4.555629 4.055361 7.670558 7.331227 8.039199 8.037786 7.680348 3.372087 2.659550 2.099402 8.758305 7.748807 5.519391 4.782539 7.932278 7.391703 7.974659 3.701690 2.469413 1.742356 0.000000 7.218801 8.244383 7.692280 1.022572 3.669460 1.681534 5.643285 8.874666 7.242640 4.404546 7.766606 7.180938 3.236533 4.665477 1.953565 2.470873 3.885067 8.194234 7.640095 8.135976 2.305006 5.824805 8.103543 7.085408 3.584979 5.743916 4.586517 8.812935 7.878307 9.399999 9.062552 0.000000 8.485281 9.926190 8.204739 4.716018 0.994541 2.358497 7.400534 9.869153 8.478744 6.014066 9.447530 7.824567 5.689235 5.213580 4.435290 3.248646 3.818680 9.786897 8.233568 9.224533 1.952589 8.059673 10.098196 7.253796 6.587193 5.880259 3.444268 10.657878 7.997408 10.662565 9.689560 3.961986 0.000000 0.3910585 0.1565523 0.1338291 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= 232 232 233 233 233 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 61202 LenC2= 10115 LenP2D= 31779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.17D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1384.07957565904 -1384.29864385070 -0.219068191657 -1384.45766192408 -0.159018073383 -1383.48652565009 0.971136273995 -1384.67930091228 -1.192775262190 -1384.74609213757 -0.066791225291 -1384.75768806885 -0.011595931282 -1384.75874682061 -0.001058751764 -1384.75895812476 -0.000211304147 -1384.75897424234 -0.000016117584 -1384.75888907558 0.000085166759 -1384.75888741910 0.000001656481 -1384.75888964410 -0.000002224992 -1384.75888966786 -0.000000023762 -1384.75888970745 -0.000000039591 -1384.75888970961 -0.000000002159 -1384.75888970981 -0.000000000200 -1384.75888970988 -0.000000000069 -1384.75888970984 0.000000000035 -1384.75888971 19 1.381488176778e+03 -6.939860651399e+03 2.330095649685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17263529e-01 -2.88378487e+00 6.98993537e-02 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.050111023 -0.093735651 -0.045461855 0.132705774 0.075613824 -0.091025720 -0.044924996 0.054397535 0.161094455 0.019360351 -0.003425737 -0.024248604 0.004792536 0.001625701 0.026493901 -0.030148630 -0.023532635 -0.031446354 -0.044138110 0.005679474 -0.031650451 -0.001973332 0.018307671 -0.000250788 -0.000124482 -0.014422858 0.002369919 0.013469629 0.011166668 -0.006982804 0.009412019 -0.008453411 -0.014907316 -0.008774604 -0.012015051 0.014045854 0.004849110 -0.001832094 -0.014112906 -0.007853959 0.008133886 0.022474108 0.000821370 0.003246692 -0.011368362 -0.011389550 -0.001994970 0.020766972 0.014178717 0.010214035 0.007734014 0.009477444 0.009352730 -0.014293190 -0.010824716 0.006706865 0.013664567 0.004504996 -0.044520451 0.000657651 0.020900367 0.014405792 0.007935733 0.005538077 0.001769984 0.003643585 0.003215821 0.006341951 -0.002056145 -0.001773752 0.005791075 0.003531690 0.001028706 -0.003274017 -0.004464035 0.004942243 0.004253179 0.000487982 -0.004180381 -0.002811680 0.002560490 0.003291735 -0.003449074 -0.003535543 -0.002197196 -0.003910746 0.003677732 0.001640361 -0.003637544 -0.001508396 -0.000669611 -0.003785899 0.001552130 -0.024300123 -0.007792226 0.003613915 -0.010744791 -0.004413016 0.001007771 0.161094455 0.030365370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1384.84673730293 -1384.84675451973 -0.000017216797 -1384.84674921209 0.000005307635 -1384.84675516146 -0.000005949367 -1384.84675542841 -0.000000266950 -1384.84675544959 -0.000000021178 -1384.84675545803 -0.000000008440 -1384.84675545863 -0.000000000605 -1384.84675545866 -0.000000000023 -1384.84675545869 -0.000000000030 -1384.84675546 10 1.379242375113e+03 -6.753832044102e+03 2.238785398384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 V V V V -88.316165 -18.821326 -18.784952 -18.777932 -18.776091 -18.775007 -14.046024 -14.042625 -10.048218 -9.989297 -9.987634 -9.975643 -9.961795 -9.945335 -9.944552 -9.935666 -9.934747 -9.931015 -9.925384 -9.916217 -9.910951 -7.906568 -5.926366 -5.924913 -5.923774 -1.028030 -0.988944 -0.975647 -0.939201 -0.894898 -0.877036 -0.861552 -0.804322 -0.782330 -0.718760 -0.712917 -0.703357 -0.687833 -0.646161 -0.608935 -0.594467 -0.576001 -0.571825 -0.554655 -0.516058 -0.508868 -0.506751 -0.491060 -0.486068 -0.459051 -0.446294 -0.433904 -0.429582 -0.425419 -0.419984 -0.411848 -0.410358 -0.399501 -0.398162 -0.382340 -0.376393 -0.374477 -0.365493 -0.349383 -0.344491 -0.338876 -0.326117 -0.314650 -0.307766 -0.284584 -0.277864 -0.268170 -0.260480 -0.254409 -0.251666 -0.250223 -0.246226 -0.217031 -0.209656 -0.203388 -0.109089 -0.083843 -0.077477 -0.068353 -0.040707 -0.026236 -0.004639 0.003145 0.016540 0.031568 0.033922 0.059925 0.075942 0.077431 0.085883 0.089355 0.107268 0.111977 0.128196 0.131854 0.140383 0.141612 0.149662 0.156695 0.166916 0.181150 0.189213 0.190814 0.198416 0.213892 0.226814 0.234817 0.241211 0.250819 0.254636 0.262283 0.272982 0.281952 0.284305 0.291856 0.307398 0.310243 0.315600 0.321736 0.326610 0.340764 0.344062 0.344878 0.353987 0.358192 0.363560 0.369794 0.371866 0.374357 0.383073 0.386057 0.393698 0.397723 0.401192 0.406828 0.411000 0.415243 0.426919 0.432047 0.435252 0.441837 0.450942 0.458558 0.477110 0.481762 0.493965 0.508280 0.524829 0.538166 0.547257 0.562789 0.586819 0.591337 0.592149 0.601853 0.601937 0.621570 0.627355 0.635027 0.638341 0.644239 0.651063 0.666971 0.680155 0.694644 0.704866 0.720836 0.743602 0.748712 0.761646 0.768496 0.778929 0.782789 0.795255 0.803207 0.824499 0.837515 0.869141 0.878797 0.883899 0.898152 0.920221 0.936644 0.947724 0.954998 0.959066 0.976119 0.983543 0.990650 1.005303 1.024966 1.026527 1.041899 1.075564 1.088131 1.119815 1.131668 1.148544 1.175475 1.195295 1.266754 1.310514 1.327860 1.370581 1.380972 1.434159 1.452666 1.492812 1.571074 1.579513 1.709759 1.749969 5.058934 5.068436 5.138308 7.384078 22.230270 22.253239 22.475547 22.508900 22.539096 22.548927 22.569254 22.599168 22.654316 22.678007 22.704023 22.744863 22.766994 31.459156 31.497887 41.432894 41.439260 41.451897 41.531149 41.539298 191.627522 121.098392 29.116098 29.115995 29.117548 29.118358 29.118666 22.045702 22.046734 15.957011 15.958053 15.956275 15.957234 15.953216 15.954880 15.954855 15.955105 15.955004 15.952964 15.954598 15.953428 15.954117 18.408298 17.469870 17.477360 17.477513 2.484142 2.568823 2.543040 2.857126 2.842878 1.852001 1.950807 1.620310 1.662849 1.976086 1.618857 1.725695 1.734423 2.334428 1.871553 1.420378 1.556822 1.810939 1.851962 1.362691 1.499651 1.443792 1.634598 1.626447 2.097874 1.919972 2.040985 1.618686 1.320408 1.810038 1.445116 1.292376 2.372857 1.433944 1.668791 1.216831 1.472716 1.409692 1.805330 2.115294 1.384636 1.574856 1.298803 2.023693 2.398775 1.481439 2.161478 1.265536 2.209353 2.192512 2.328834 2.507732 1.592007 1.640302 1.642751 2.708587 2.545164 2.261224 1.424569 1.649795 2.356034 2.422256 2.696825 2.482878 1.589335 1.419765 1.351959 1.782060 1.230579 1.405657 1.805548 1.934432 1.742641 1.462087 1.301230 2.025833 1.530695 1.678600 1.819059 1.932434 1.650238 1.426304 1.655692 1.445307 1.358036 1.534463 1.351651 1.557412 1.430700 1.425791 1.650636 1.507024 1.365228 1.470705 1.507314 1.381655 1.568695 1.682437 1.710090 1.716828 1.727648 1.688836 2.261985 2.213282 1.723392 1.950080 1.843672 1.867283 1.918534 2.203951 1.701818 1.709112 2.327141 1.885699 2.216731 2.170051 1.833711 2.132937 2.144634 2.117707 1.982857 2.095072 2.424648 2.244703 2.114709 1.788130 2.469391 1.808143 2.242420 2.373131 2.578142 2.605213 2.519585 2.936749 2.699076 2.696187 2.630930 2.288538 2.384140 2.612419 2.291332 2.427323 2.657356 2.462482 2.517740 2.378297 2.594767 2.456389 2.363505 2.515340 2.693518 2.604252 2.717503 2.657909 2.678271 2.879446 2.736549 2.793391 3.032815 2.739125 2.893855 2.825716 2.808035 2.897950 2.867911 2.952560 2.895659 3.067503 3.067025 2.878188 2.897541 2.994275 2.821748 2.983007 2.856153 2.852019 3.083252 2.933560 2.593869 2.722861 2.949481 2.926630 2.773945 3.353768 3.647073 3.654950 3.672579 4.064480 4.890769 4.296500 5.193485 5.116925 13.864254 13.815935 13.878355 29.758531 57.411951 57.409138 57.404821 57.408759 57.405198 57.405878 57.403965 57.393173 57.395170 57.397819 57.398777 57.383144 57.382930 80.070983 80.070011 105.854658 105.852744 105.853172 105.841127 105.845666 495.414511 1.379242375113D+03 PT3381.600S 2017-06-12T00:33:10.000+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 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 1.126571 -0.554024 -0.533219 -0.400449 -0.405049 -0.272269 -0.694011 -0.698754 -0.171794 0.556530 -0.248756 -0.169956 -0.543796 -0.400382 0.208197 0.095038 -0.306824 -0.403314 -0.416579 0.545103 0.105707 0.333518 0.276351 0.277462 0.259836 0.303725 0.270333 0.236645 0.237089 0.310011 0.310364 0.379007 0.387691 0.00000 -18.77501 -14.04602 -14.04262 -10.04822 -9.98930 -9.98763 -9.97564 -9.96179 -9.94533 -9.94455 -9.93567 -9.93475 -9.93102 -9.92538 -9.91622 -9.91095 -7.90657 -5.92637 -5.92491 -5.92377 -1.02803 -0.98894 -0.97565 -0.93920 -0.89490 -0.87704 -0.86155 -0.80432 -0.78233 -0.71876 -0.71292 -0.70336 -0.68783 -0.64616 -0.60894 -0.59447 -0.57600 -0.57183 -0.55465 -0.51606 -0.50887 -0.50675 -0.49106 -0.48607 -0.45905 -0.44629 -0.43390 -0.42958 -0.42542 -0.41998 -0.41185 -0.41036 -0.39950 -0.39816 -0.38234 -0.37639 -0.37448 -0.36549 -0.34938 -0.34449 -0.33888 -0.32612 -0.31465 -0.30777 -0.28458 -0.27786 -0.26817 -0.26048 -0.25441 -0.25167 -0.25022 -0.24623 -0.21703 -0.20966 -0.20339 -0.10909 -0.08384 -0.07748 -0.06835 -0.04071 -0.02624 -0.00464 0.00315 0.01654 0.03157 0.03392 0.05992 0.07594 0.07743 0.08588 0.08935 0.10727 0.11198 0.12820 0.13185 0.14038 0.14161 0.14966 0.15669 0.16692 0.18115 0.18921 0.19081 0.19842 0.21389 0.22681 0.23482 0.24121 0.25082 0.25464 0.26228 0.27298 0.28195 0.28430 0.29186 0.30740 0.31024 0.31560 0.32174 0.32661 0.34076 0.34406 0.34488 0.35399 0.35819 0.36356 0.36979 0.37187 0.37436 0.38307 0.38606 0.39370 0.39772 0.40119 0.40683 0.41100 0.41524 0.42692 0.43205 0.43525 0.44184 0.45094 0.45856 0.47711 0.48176 0.49396 0.50828 0.52483 0.53817 0.54726 0.56279 0.58682 0.59134 0.59215 0.60185 0.60194 0.62157 0.62736 0.63503 0.63834 0.64424 0.65106 0.66697 0.68016 0.69464 0.70487 0.72084 0.74360 0.74871 0.76165 0.76850 0.77893 0.78279 0.79525 0.80321 0.82450 0.83752 0.86914 0.87880 0.88390 0.89815 0.92022 0.93664 0.94772 0.95500 0.95907 0.97612 0.98354 0.99065 1.00530 1.02497 1.02653 1.04190 1.07556 1.08813 1.11981 1.13167 1.14854 1.17547 1.19530 1.26675 1.31051 1.32786 1.37058 1.38097 1.43416 1.45267 1.49281 1.57107 1.57951 1.70976 1.74997 5.05893 5.06844 5.13831 7.38408 22.23027 22.25324 22.47555 22.50890 22.53910 22.54893 22.56925 22.59917 22.65432 22.67801 22.70402 22.74486 22.76699 31.45916 31.49789 41.43289 41.43926 41.45190 41.53115 41.53930 191.62752 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 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|V|V|V|V -88.31617 -18.82133 -18.78495 -18.77793 -18.77609 -18.77501 -14.04602 -14.04262 -10.04822 -9.98930 -9.98763 -9.97564 -9.96179 -9.94533 -9.94455 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22736 0.97800 1.00492 1.13989 0.59497 1.79568 1.79824 1.79647 0.20968 0.20881 0.20824 0.67884 0.71770 0.70218 0.44022 0.46308 0.31385 1.13287 0.85888 0.98083 1.01462 1.04792 1.17015 1.04381 0.40390 0.46062 0.41920 1.13286 0.85889 0.98046 1.01584 1.19157 1.21258 0.86041 0.47737 0.47924 0.30262 1.13229 0.85944 0.94720 0.89845 1.09928 1.20929 1.15119 0.28707 0.44273 0.38332 1.13234 0.85940 0.95250 0.88998 1.11045 1.24499 1.09636 0.33031 0.47820 0.33151 1.13249 0.85925 0.96354 0.88203 1.15964 1.08316 1.14326 0.37847 0.39591 0.34354 1.15944 0.83080 0.82748 0.87763 0.89914 1.16003 0.95363 0.19605 0.48137 0.25526 1.15903 0.83141 0.81224 0.75907 1.14085 0.96618 1.04928 0.44688 0.20377 0.31545 1.17438 0.81396 0.74227 0.58536 0.89294 0.77330 0.92735 0.18989 -0.04246 0.04025 1.17445 0.81407 0.77232 0.32028 0.81278 0.78969 0.95024 -0.02096 0.05869 -0.22149 1.17439 0.81406 0.75555 0.54418 0.80107 0.92052 0.88933 0.15484 0.01977 0.16122 1.17440 0.81404 0.75803 0.53312 0.81060 0.91092 0.88826 0.18715 -0.03693 0.13390 1.17426 0.81411 0.74259 0.55660 0.88974 0.83447 0.92987 0.20033 0.24085 0.16918 1.17430 0.81410 0.74599 0.55506 0.89831 0.83627 0.90554 0.14260 0.22892 0.09630 1.17448 0.81388 0.77649 0.33662 0.87669 0.79029 0.85143 0.03799 0.14638 -0.00268 1.17419 0.81404 0.74236 0.43785 0.87808 0.87709 0.90413 0.01890 0.20335 -0.15202 1.17441 0.81398 0.75467 0.57378 0.88649 0.76976 0.94615 0.06179 0.17839 0.15788 1.17432 0.81417 0.74631 0.54009 0.84929 0.90151 0.88151 0.22901 0.11800 0.13210 1.17431 0.81416 0.74597 0.54373 0.83729 0.90933 0.88720 0.19327 0.14667 0.14641 1.17447 0.81412 0.77384 0.30635 0.81587 0.83201 0.90018 0.05210 -0.05688 -0.13027 1.17462 0.81388 0.80342 0.21800 0.88880 0.77714 0.78080 0.14118 0.16879 0.06529 0.48620 0.19172 0.50745 0.21084 0.50779 0.21965 0.50892 0.23543 0.50697 0.19141 0.51168 0.21805 0.51304 0.25250 0.51303 0.25240 0.49330 0.18845 0.49324 0.18796 0.44463 0.16762 0.47078 0.14033 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 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.980837 -0.532802 -0.511831 -0.410252 -0.426027 -0.341278 -0.640833 -0.684156 -0.097243 0.549945 -0.234924 -0.173487 -0.552005 -0.397384 0.198422 0.102038 -0.317303 -0.386307 -0.398322 0.518206 0.168088 0.322080 0.281704 0.272561 0.255643 0.301624 0.270267 0.234456 0.234578 0.318254 0.318807 0.387753 0.388889 0.00000 7.86889983e-01 -3.32188674e+00 3.91367157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0001 -8.4434 0.9948 8.7339 -126.1543 -122.4280 -125.9440 -29.3474 -16.7073 -9.1399 -1.3122 2.4141 -1.1019 -29.3474 -16.7073 -9.1399 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0.000007515 0.000013510 -0.000018169 0.000037612 0.000005568 0.000004123 0.000020496 -0.000034313 -0.000000239 0.000023528 0.000014151 0.000123358 0.000056905 -0.000058431 -0.000013051 0.000062504 0.000067308 -0.000008966 -0.000007960 0.000008846 -0.000004342 -0.000005890 -0.000016813 0.000009099 0.000006850 0.000022899 -0.000013816 -0.000007105 -0.000023774 -0.000001492 -0.000012990 -0.000009402 -0.000007970 -0.000002836 0.000004244 0.000000720 -0.000010859 -0.000016511 0.000000156 -0.000008309 -0.000000514 0.000006502 -0.000011701 -0.000015089 -0.000048413 0.000002135 -0.000102805 0.000003424 0.000010296 -0.000017326 296.2144999999998 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000080335 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2144999999998 0 1 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27846.inp" -scrdir="/scratch/" chk=000080335-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 000080335 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000331 0.000089 0.076413 0.030109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.9574925093 242 564 242 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2144999999998 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624323 0.000000 1.620718 2.859270 0.000000 6.456531 7.374531 7.077371 0.000000 7.506566 8.956903 7.212318 4.252148 0.000000 7.888448 9.119441 8.050621 2.593851 2.316642 0.000000 1.879741 2.703171 2.817001 4.822986 6.456587 6.480217 0.000000 6.054381 6.749600 6.744113 8.406569 9.182399 9.339446 6.857504 0.000000 1.865183 2.841702 2.826869 6.539690 7.552555 7.876054 3.019048 4.189232 0.000000 2.907071 4.045361 3.424202 3.693776 5.082850 5.108610 1.402834 6.897297 3.558873 0.000000 2.818509 3.104257 4.076918 6.991373 8.562189 8.594243 3.774199 3.726461 1.408621 4.437340 0.000000 2.829980 4.108457 3.118975 6.642893 6.929512 7.538121 3.814666 3.726689 1.408300 3.907490 2.473542 0.000000 4.104366 5.020043 4.821961 2.391149 4.878334 4.278523 2.433109 7.239565 4.468703 1.417924 5.056295 4.821061 0.000000 3.349128 4.780194 3.188019 4.228528 4.227267 4.882421 2.463235 7.083871 3.918867 1.435080 5.081171 3.806405 2.474306 0.000000 5.290442 6.358472 5.766304 1.378265 3.725225 2.868839 3.724269 7.756191 5.481401 2.451719 6.134606 5.532334 1.410708 2.850694 0.000000 5.549826 6.856054 5.633660 2.466272 2.409250 2.421338 4.244736 7.912456 5.720159 2.842988 6.613571 5.456066 2.469166 2.462097 1.441217 0.000000 4.706400 6.151074 4.473767 3.743755 2.831526 3.714921 3.726252 7.574790 5.011955 2.442294 6.122937 4.641439 2.831995 1.395792 2.467264 1.425391 0.000000 4.127427 4.491904 5.210073 7.499456 8.968168 8.961193 4.993567 2.445223 2.416406 5.419848 1.403869 2.841293 5.868312 5.955087 6.761975 7.193222 6.802630 0.000000 4.135243 5.234766 4.502859 7.173758 7.427833 7.954152 5.022993 2.445118 2.416073 4.994817 2.840888 1.404046 5.665138 4.914325 6.219712 6.146638 5.509291 2.466384 0.000000 4.667503 5.409286 5.401956 7.587706 8.451097 8.661807 5.531357 1.386885 2.802350 5.669328 2.461751 2.461667 6.148324 5.897057 6.806179 6.988936 6.544065 1.430661 1.429922 0.000000 6.972404 8.305762 6.964916 2.864289 1.391302 1.282296 5.698443 8.757330 7.025987 4.297105 7.895141 6.608244 3.782265 3.806518 2.486609 1.454765 2.529760 8.335421 7.129577 7.986291 0.000000 2.398195 2.619072 3.632432 4.902846 7.154459 6.882131 1.028647 7.084386 3.411971 2.108713 3.798833 4.430652 2.623879 3.389702 4.026170 4.828630 4.545315 5.034310 5.524090 5.792245 6.254249 0.000000 2.928030 2.632630 4.389508 7.242577 9.203318 9.083160 3.776261 4.622942 2.177890 4.686695 1.094927 3.457854 5.240512 5.540996 6.456939 7.102137 6.673470 2.181690 3.935229 3.461362 8.439620 3.538860 0.000000 2.948944 4.436651 2.676562 6.636035 6.338071 7.243751 3.845988 4.621765 2.177966 3.764255 3.457932 1.094184 4.831269 3.280729 5.411824 5.082211 4.057518 3.935005 2.180557 3.460011 6.192679 4.653545 4.349626 0.000000 4.385658 4.980646 5.382581 2.589714 5.838390 4.918049 2.691996 7.393488 4.725968 2.198350 5.029309 5.311906 1.094647 3.476370 2.156860 3.451327 3.926390 5.842628 6.084565 6.331935 4.642132 2.443012 5.023391 5.507658 0.000000 3.010597 4.503271 2.365234 5.320353 4.887006 5.851950 2.694817 7.164126 3.770522 2.189831 5.080139 3.595162 3.457727 1.093424 3.942899 3.457822 2.174889 6.017365 4.832632 5.929422 4.700876 3.716901 5.559508 2.872251 4.375012 0.000000 5.355506 6.872505 4.822227 4.627383 2.472257 4.024812 4.621325 7.990518 5.622541 3.440611 6.827985 5.038390 3.925788 2.163773 3.451292 2.168677 1.093982 7.442462 5.847646 7.021508 2.744645 5.511178 7.460531 4.276741 5.020094 2.514823 0.000000 4.985324 5.077447 6.178952 8.087998 9.868522 9.688491 5.773207 2.687834 3.413195 6.262958 2.166851 3.937094 6.572652 6.924389 7.484774 8.041742 7.760849 1.095867 3.460293 2.191805 9.160199 5.652352 2.512906 5.030704 6.393453 7.039625 8.447955 0.000000 4.995922 6.210660 5.099785 7.542957 7.253142 7.977249 5.816222 2.688846 3.412190 5.599510 3.936596 2.165960 6.245815 5.280468 6.596030 6.316499 5.656262 3.460680 1.095735 2.191621 7.129436 6.409571 5.030844 2.510126 6.778352 5.173830 5.813341 4.368417 0.000000 6.633431 7.135347 7.471212 8.891572 9.993076 9.980190 7.408087 1.016297 4.792464 7.531142 4.055115 4.555843 7.778880 7.858046 8.344130 8.630764 8.381634 2.659528 3.371936 2.099644 9.481989 7.509962 4.783865 5.518292 7.803966 7.982719 8.864669 2.468125 3.702675 0.000000 6.636931 7.484711 7.139337 8.698001 9.055148 9.356201 7.421625 1.016298 4.792417 7.319771 4.555629 4.055361 7.670558 7.331226 8.039199 8.037785 7.680349 3.372087 2.659550 2.099403 8.758306 7.748807 5.519391 4.782539 7.932277 7.391703 7.974660 3.701689 2.469413 1.742356 0.000000 7.218801 8.244383 7.692280 1.022572 3.669460 1.681534 5.643285 8.874666 7.242640 4.404546 7.766607 7.180937 3.236533 4.665477 1.953565 2.470873 3.885067 8.194234 7.640095 8.135976 2.305005 5.824805 8.103543 7.085407 3.584979 5.743916 4.586517 8.812935 7.878306 9.399998 9.062552 0.000000 8.485281 9.926190 8.204740 4.716018 0.994541 2.358497 7.400534 9.869154 8.478744 6.014066 9.447531 7.824567 5.689235 5.213580 4.435291 3.248647 3.818680 9.786898 8.233568 9.224534 1.952589 8.059673 10.098196 7.253797 6.587193 5.880259 3.444269 10.657878 7.997409 10.662565 9.689561 3.961986 0.000000 C13H12N2O5S 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 0 296.2144999999998 AuxInfo=1/0/N:18,19,14,11,12,17,13,20,10,9,16,15,21,8,7,4,5,6,2,3,1/E:(1,2)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:33SO1O1OOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s7;s9;s9;s10;s10;s4s13;s15;s14s16;s11;s12;s8s18s19;s5s6s16;s7;s11;s12;s13;s14;s17;s18;s19;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910585 0.1565523 0.1338291 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= 61202 LenC2= 10115 LenP2D= 31779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.17D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1384.12632272064 -1384.30308054843 -0.176757827788 -1383.82314640959 0.479934138844 -1384.07229856459 -0.249152155004 -1384.78264354988 -0.710344985291 -1384.74831564823 0.034327901652 -1384.74285036006 0.005465288171 -1384.84562111507 -0.102770755013 -1384.84630787093 -0.000686755860 -1384.84667225863 -0.000364387697 -1384.84670840280 -0.000036144174 -1384.84671342603 -0.000005023232 -1384.84680433682 -0.000090910787 -1384.84680336029 0.000000976533 -1384.84680456446 -0.000001204168 -1384.84680466855 -0.000000104089 -1384.84680479140 -0.000000122859 -1384.84680480751 -0.000000016108 -1384.84680480774 -0.000000000226 -1384.84680480777 -0.000000000035 -1384.84680480783 -0.000000000053 -1384.84680481 21 1.379241937900e+03 -6.753831214519e+03 2.238784979301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467215. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.92D+02 1.75D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.14D+02 2.15D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.02D+00 1.16D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D-03 3.27D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.78D-07 5.37D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.05D-11 8.78D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.98D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.576 -18.440 207.475 19.064 -5.861 178.333 505.813 -97.524 448.234 53.919 -13.467 454.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701S 2017-06-12T00:44:34.000+02:00 -88.31618 -18.82134 -18.78496 -18.77794 -18.77611 -18.77501 -14.04604 -14.04261 -10.04823 -9.98929 -9.98764 -9.97567 -9.96179 -9.94532 -9.94454 -9.93566 -9.93474 -9.93103 -9.92539 -9.91623 -9.91096 -7.90658 -5.92638 -5.92492 -5.92378 -1.02804 -0.98895 -0.97565 -0.93921 -0.89490 -0.87703 -0.86156 -0.80431 -0.78234 -0.71876 -0.71291 -0.70336 -0.68784 -0.64616 -0.60894 -0.59446 -0.57601 -0.57183 -0.55466 -0.51605 -0.50886 -0.50674 -0.49106 -0.48607 -0.45906 -0.44630 -0.43391 -0.42958 -0.42541 -0.41999 -0.41186 -0.41036 -0.39950 -0.39817 -0.38233 -0.37639 -0.37448 -0.36550 -0.34939 -0.34450 -0.33887 -0.32613 -0.31464 -0.30777 -0.28459 -0.27787 -0.26817 -0.26048 -0.25441 -0.25167 -0.25023 -0.24623 -0.21703 -0.20966 -0.20339 -0.10909 -0.08385 -0.07747 -0.06835 -0.04073 -0.02623 -0.00464 0.00313 0.01653 0.03156 0.03394 0.05990 0.07595 0.07744 0.08589 0.08933 0.10726 0.11196 0.12820 0.13187 0.14038 0.14161 0.14967 0.15668 0.16690 0.18109 0.18912 0.19081 0.19844 0.21388 0.22681 0.23475 0.24118 0.25084 0.25461 0.26227 0.27293 0.28197 0.28422 0.29181 0.30737 0.31026 0.31560 0.32175 0.32662 0.34074 0.34406 0.34488 0.35399 0.35818 0.36354 0.36977 0.37189 0.37435 0.38310 0.38600 0.39370 0.39772 0.40120 0.40684 0.41098 0.41527 0.42692 0.43204 0.43524 0.44181 0.45091 0.45855 0.47710 0.48176 0.49398 0.50828 0.52483 0.53815 0.54723 0.56281 0.58681 0.59133 0.59215 0.60186 0.60195 0.62159 0.62742 0.63505 0.63832 0.64422 0.65104 0.66696 0.68016 0.69465 0.70488 0.72081 0.74362 0.74873 0.76167 0.76850 0.77891 0.78279 0.79526 0.80321 0.82450 0.83750 0.86911 0.87879 0.88388 0.89816 0.92021 0.93662 0.94772 0.95501 0.95908 0.97611 0.98350 0.99058 1.00529 1.02499 1.02656 1.04188 1.07551 1.08814 1.11981 1.13163 1.14851 1.17550 1.19531 1.26672 1.31050 1.32778 1.37059 1.38095 1.43416 1.45266 1.49280 1.57109 1.57948 1.70976 1.74996 5.05894 5.06843 5.13824 7.38404 22.23026 22.25324 22.47553 22.50891 22.53910 22.54892 22.56925 22.59918 22.65430 22.67802 22.70401 22.74487 22.76698 31.45917 31.49787 41.43288 41.43925 41.45189 41.53114 41.53929 191.62751 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 S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.980540 -0.532775 -0.511749 -0.410214 -0.426018 -0.341279 -0.640576 -0.684227 -0.096976 0.549352 -0.234997 -0.173607 -0.551933 -0.397296 0.198360 0.101990 -0.317122 -0.386289 -0.398320 0.518270 0.168100 0.322090 0.281721 0.272585 0.255677 0.301666 0.270249 0.234471 0.234584 0.318254 0.318806 0.387764 0.388897 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 S O O O O O N N C C C C C C C C C C C C C 0.980540 -0.532775 -0.511749 -0.022449 -0.037121 -0.341279 -0.318486 -0.047167 -0.096976 0.549352 0.046724 0.098979 -0.296256 -0.095630 0.198360 0.101990 -0.046873 -0.151818 -0.163736 0.518270 0.168100 0.00000 1.03655767e+00 3.27540524e+00 4.57931790e-02 2.79575737e+02 -1.84401649e+01 2.07475350e+02 1.90638586e+01 -5.86137857e+00 1.78332742e+02 -4.7844 0.0006 0.0007 0.0010 4.5056 8.0856 12.3263 20.5906 38.4913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8536 20.5134 38.4088 62.9111 87.8544 106.4187 115.8041 134.4162 163.4835 184.0182 194.5338 224.3648 234.3000 249.7175 278.6506 300.1727 314.6574 356.7710 390.2088 402.1661 412.1926 417.8016 420.6188 436.2307 442.3662 449.0600 452.8333 509.8849 520.2692 562.3457 566.0740 590.3514 598.9434 621.8406 624.2381 668.5006 697.8577 713.0143 722.9655 748.3448 752.0347 800.8067 813.9586 814.1519 833.6552 850.4465 853.4210 864.2178 948.4237 951.5747 961.9952 964.9337 978.8511 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