Gaussian 09 GINC-KIMIK2151 CBGUSER 000005243 EM64L-G09RevD.01 14-Apr-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 422.3244999999998 0 1 AuxInfo=1/0/N:27,29,20,16,18,17,19,21,23,22,24,28,13,14,25,26,15,12,11,5,7,8,6,9,10,3,4,1,2/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,23)(21,22,24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,24.1,25.1/rA:44SSOOOOO1O1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s1;s2;s2;;;s12;s12;s11s12;s13;s14;s13;s14;s15;s16;s17;s18;s19;s3s21s23;s4s22s24;s20;s11;s27s28;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6101.inp" -scrdir="/scratch/" chk=000005243.chk nprocshared=12 mem=21GB #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 000005243 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 32 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 4 5 6 11 11 12 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 28 28 29 3 5 7 8 4 6 9 10 25 26 43 44 15 28 13 14 15 30 16 18 17 19 20 21 31 22 32 23 33 24 34 27 35 25 36 26 37 25 38 26 39 29 40 29 41 42 1.6444 1.6324 1.4514 1.4514 1.6443 1.6324 1.4514 1.4514 1.361 1.3609 0.986 0.986 1.3289 1.352 1.491 1.5457 1.5457 1.1039 1.3947 1.395 1.3684 1.3685 1.3601 1.3948 1.0869 1.3948 1.085 1.395 1.0854 1.3949 1.0831 1.3906 1.0831 1.3951 1.0866 1.3949 1.0866 1.3949 1.0865 1.395 1.0867 1.3905 1.0858 1.3856 1.0852 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 5 5 7 4 4 4 6 6 9 1 2 1 2 15 13 13 13 14 14 15 12 12 16 12 12 17 11 11 12 13 13 21 14 14 22 13 13 23 14 14 24 15 15 27 16 16 25 17 17 26 18 18 25 19 19 26 3 3 21 4 4 22 20 20 29 11 11 29 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 7 8 7 8 8 6 9 10 9 10 10 25 26 43 44 28 14 15 30 15 30 30 16 18 18 17 19 19 12 20 20 21 31 31 22 32 32 23 33 33 24 34 34 27 35 35 25 36 36 26 37 37 25 38 38 26 39 39 21 23 23 22 24 24 29 40 40 29 41 41 28 42 42 103.8383 108.9855 107.6656 107.9049 107.3598 119.9294 103.8345 108.9857 107.6665 107.9024 107.3582 119.9349 118.9818 118.9869 115.2765 115.2759 114.3016 115.5545 115.566 104.2154 112.4465 103.2902 103.7663 120.0038 119.9917 120.0045 118.0238 118.0218 123.9543 114.5396 128.0691 117.3912 120.0029 120.9032 119.0937 118.0202 122.3534 119.6263 119.9978 122.0378 117.959 118.0264 123.8124 118.1534 115.9464 123.4913 120.5621 120.005 119.6073 120.3876 120.0118 119.5924 120.3958 119.9966 119.6246 120.3788 119.9974 119.6193 120.3832 119.9863 120.0204 119.9933 119.9871 120.0231 119.9898 119.7293 120.136 120.1346 124.0411 115.1656 120.7933 117.9124 121.0041 121.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 7 8 3 7 8 6 9 10 4 9 10 1 1 2 2 28 28 15 15 14 14 15 15 30 30 13 13 15 15 30 30 13 13 14 14 30 30 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 11 11 12 12 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 11 11 41 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 3 3 3 5 5 5 4 4 4 6 6 6 25 25 26 26 15 15 28 28 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 25 25 25 43 43 43 26 26 26 44 44 44 21 23 22 24 12 20 29 41 16 18 16 18 16 18 17 19 17 19 17 19 11 20 11 20 11 20 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 27 35 27 35 25 36 25 36 26 37 26 37 25 38 25 38 26 39 26 39 29 40 29 40 3 23 3 23 4 24 4 24 3 21 3 21 4 22 4 22 28 42 28 42 27 42 27 42 -174.8013 -59.9925 71.5611 -46.6936 -162.2687 67.1633 -174.8036 -59.9994 71.5619 -46.6978 -162.2703 67.1577 89.997 -90.0267 89.9934 -90.0156 -179.9946 -0.0069 0.0038 179.9953 -82.8758 97.1379 142.8657 -37.1207 29.705 -150.2814 144.8434 -35.1535 -79.5063 100.4968 31.7252 -148.2717 95.1463 -84.8428 -40.4987 139.5122 -151.4331 28.5778 -179.9794 0.1558 0.0069 -179.8578 179.9885 -0.8797 0.0022 179.134 -179.9882 0.127 0.0085 -179.8763 179.9935 -1.0451 -0.0032 178.9582 0.0088 -179.8005 179.9963 0.1869 -0.0158 179.9031 179.8514 -0.2298 -0.008 179.903 179.88 -0.209 -0.0024 179.9159 -179.1691 0.7491 -0.0025 179.9009 -179.0239 0.8796 -0.0074 -179.9565 179.8079 -0.1412 179.992 0.0156 0.0738 -179.9026 179.9937 0.0027 0.0834 -179.9076 -179.9829 -0.0065 0.0994 -179.9242 -179.9883 0.0027 0.109 -179.9 0.0051 -179.9796 179.9542 -0.0305 -0.0033 179.9814 -179.9943 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 22578 NPrTT= 115133 LenC2= 17106 LenP2D= 51790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.41D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00243 0.00462 0.00719 0.01268 0.01615 0.01689 0.01864 0.01976 0.01984 0.02151 0.02156 0.02157 0.02158 0.02160 0.02161 0.02164 0.02166 0.02171 0.02172 0.02180 0.02200 0.02215 0.02227 0.02236 0.02247 0.02260 0.02322 0.02329 0.02342 0.02354 0.02413 0.02453 0.02466 0.02578 0.04790 0.05997 0.06253 0.06630 0.09363 0.12055 0.13175 0.14238 0.15628 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16009 0.16028 0.16035 0.16065 0.16116 0.16242 0.16351 0.17453 0.18017 0.19010 0.19802 0.20486 0.21896 0.22010 0.22018 0.22175 0.22479 0.22966 0.23024 0.23693 0.24038 0.24191 0.24487 0.24848 0.24989 0.25007 0.25068 0.25417 0.26009 0.27489 0.27902 0.30379 0.30882 0.33339 0.35131 0.35174 0.35202 0.35204 0.35212 0.35257 0.35322 0.35393 0.35428 0.35528 0.35621 0.35902 0.36945 0.42330 0.42644 0.42763 0.43317 0.43501 0.44512 0.45227 0.45391 0.46060 0.46358 0.46470 0.46517 0.46580 0.47106 0.47386 0.48400 0.49703 0.50243 0.50652 0.50915 0.51911 0.52753 0.55108 0.57186 0.59971 0.95206 0.95277 0.95320 RFO step: Lambda=-6.30957091D-08. 1 2 0.00121944 0.00000096 0.00000072 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.98498 3.45972 3.04298 3.05278 3.97647 3.45739 3.04276 3.05229 2.58068 2.58187 1.89716 1.89736 2.58522 2.57487 2.90818 2.91037 2.90314 2.08920 2.69523 2.69111 2.69145 2.69241 2.67804 2.64928 2.07194 2.65165 2.07180 2.65197 2.06774 2.65041 2.06481 2.66967 2.06919 2.70286 2.06870 2.70142 2.06860 2.70363 2.06869 2.70421 2.06839 2.66938 2.06896 2.67036 2.07040 2.06729 1.51124 2.07866 1.89851 1.86904 1.93387 2.08387 1.51271 2.06724 1.90840 1.87050 1.93460 2.08271 2.06239 2.06484 1.81584 1.81731 2.06911 1.92833 1.99740 1.86117 1.95459 1.85895 1.85393 2.06340 2.14013 2.07903 2.07870 2.12225 2.08222 2.06307 2.12591 2.09405 2.11198 2.08503 2.08613 2.11016 2.08650 2.08650 2.10402 2.07406 2.10501 2.10260 2.08305 2.09718 2.08121 2.09742 2.10455 2.08689 2.12577 2.07036 2.08600 2.12631 2.07074 2.09453 2.11657 2.07208 2.09331 2.11704 2.07283 2.08846 2.10454 2.08940 2.08622 2.10483 2.09142 2.07646 2.10080 2.10592 2.14946 2.02402 2.10970 2.06419 2.11992 2.09907 2.81259 -1.59123 0.87833 -0.20971 -2.29414 1.68923 2.81795 -1.58467 0.88173 -0.21653 -2.28958 1.69362 1.77940 -1.40495 1.77033 -1.41179 3.11762 -0.00459 -0.00142 -3.13980 -1.59718 1.50613 2.46058 -0.71930 0.41618 -2.76370 2.01986 -1.11781 -2.01454 1.13098 0.00511 -3.13256 1.13883 -2.02178 -1.07312 2.04946 -3.09582 0.02676 3.10028 -0.03158 -0.00440 -3.13626 -3.11061 0.04593 -0.00763 -3.13428 3.13954 0.00646 -0.00588 -3.13897 3.13908 -0.03141 0.00142 3.11411 0.00530 -3.13869 -3.11657 0.02262 0.02678 -3.13478 -3.12456 -0.00292 0.02537 -3.13420 -3.12473 -0.00111 -0.00307 3.13832 3.12332 -0.01849 -0.01664 3.12911 -3.12910 0.01666 -0.00002 3.13866 -3.13920 -0.00053 3.06201 -0.03719 -0.06025 3.12372 3.06105 -0.04034 -0.06315 3.11866 -3.07332 0.02549 0.06848 -3.11590 -3.06483 0.03612 0.07271 -3.10953 -0.00555 3.13588 3.13897 -0.00278 0.00651 -3.13492 -3.13844 0.00331 0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00002 0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 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-0.00016 0.00050 0.00042 0.00040 0.00031 0.00039 0.00030 0.00041 0.00026 0.00043 0.00028 0.00041 0.00027 0.00006 0.00001 0.00002 -0.00003 -0.00006 0.00003 -0.00001 0.00007 -0.00009 -0.00010 -0.00001 -0.00002 0.00009 0.00015 0.00001 0.00006 -0.00012 -0.00006 0.00003 0.00009 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00006 -0.00008 -0.00003 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00012 -0.00006 0.00006 0.00000 0.00002 0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 0.00025 0.00015 0.00013 0.00003 -0.00041 -0.00032 0.00026 0.00036 0.00022 -0.00006 -0.00002 0.00010 0.00017 -0.00012 0.00001 0.00011 -0.00007 -0.00014 -0.00003 -0.00005 0.00004 -0.00001 -0.00013 -0.00002 0.00011 0.00001 0.00001 0.00002 0.00007 -0.00004 -0.00005 -0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00001 0.00007 0.00001 0.00005 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00024 -0.00034 0.00020 0.00015 -0.00020 0.00001 0.00016 -0.00019 0.00019 0.00000 -0.00014 0.00000 -0.00029 0.00012 0.00009 0.00022 -0.00002 0.00031 -0.00016 0.00002 -0.00009 -0.00005 -0.00003 0.00007 -0.00003 -0.00004 -0.00007 0.00010 -0.00003 -0.00009 0.00003 0.00006 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00005 -0.00007 -0.00002 0.00015 -0.00014 -0.00001 0.00005 -0.00004 0.00004 -0.00005 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00008 -0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00020 -0.00010 -0.00009 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00130 -0.00103 -0.00118 0.00094 0.00120 0.00123 0.00086 0.00093 0.00095 0.00023 0.00038 0.00049 -0.00069 -0.00053 -0.00177 -0.00173 -0.00004 -0.00002 0.00019 -0.00023 -0.00053 -0.00049 -0.00054 -0.00050 -0.00043 -0.00039 0.00085 0.00074 0.00081 0.00070 0.00070 0.00059 0.00057 0.00055 0.00035 0.00034 0.00048 0.00047 -0.00009 -0.00005 -0.00013 -0.00009 0.00017 0.00024 0.00021 0.00028 -0.00007 -0.00011 0.00004 -0.00001 0.00025 0.00022 0.00014 0.00011 -0.00007 -0.00004 -0.00006 -0.00002 -0.00008 -0.00005 -0.00011 -0.00008 -0.00016 -0.00014 -0.00012 -0.00009 -0.00009 -0.00005 -0.00016 -0.00012 -0.00019 -0.00008 -0.00016 -0.00005 0.00000 0.00008 -0.00003 0.00004 0.00036 0.00020 0.00034 0.00018 0.00015 0.00011 0.00013 0.00009 -0.00028 -0.00012 -0.00032 -0.00016 0.00002 0.00006 -0.00009 -0.00005 0.00016 0.00013 0.00008 0.00005 -0.00026 -0.00023 0.00018 0.00021 3.98520 3.45966 3.04296 3.05288 3.97664 3.45727 3.04276 3.05240 2.58061 2.58174 1.89714 1.89731 2.58526 2.57486 2.90806 2.91034 2.90325 2.08922 2.69524 2.69113 2.69152 2.69236 2.67799 2.64926 2.07194 2.65160 2.07180 2.65195 2.06774 2.65044 2.06479 2.66973 2.06919 2.70289 2.06871 2.70149 2.06862 2.70368 2.06869 2.70424 2.06840 2.66936 2.06896 2.67040 2.07041 2.06730 1.51148 2.07832 1.89871 1.86919 1.93367 2.08388 1.51287 2.06705 1.90859 1.87050 1.93446 2.08271 2.06209 2.06495 1.81592 1.81753 2.06909 1.92864 1.99724 1.86119 1.95450 1.85890 1.85390 2.06348 2.14010 2.07899 2.07863 2.12235 2.08219 2.06298 2.12593 2.09411 2.11201 2.08501 2.08613 2.11020 2.08646 2.08650 2.10403 2.07411 2.10495 2.10258 2.08320 2.09704 2.08120 2.09747 2.10451 2.08693 2.12571 2.07037 2.08603 2.12626 2.07077 2.09457 2.11656 2.07206 2.09339 2.11703 2.07276 2.08854 2.10454 2.08932 2.08642 2.10473 2.09133 2.07646 2.10078 2.10594 2.14946 2.02402 2.10969 2.06419 2.11993 2.09906 2.81129 -1.59226 0.87715 -0.20877 -2.29294 1.69046 2.81881 -1.58374 0.88268 -0.21631 -2.28920 1.69410 1.77871 -1.40548 1.76857 -1.41351 3.11759 -0.00461 -0.00123 -3.14003 -1.59771 1.50564 2.46004 -0.71980 0.41575 -2.76409 2.02071 -1.11707 -2.01373 1.13168 0.00581 -3.13197 1.13939 -2.02123 -1.07276 2.04980 -3.09533 0.02723 3.10019 -0.03164 -0.00453 -3.13635 -3.11044 0.04617 -0.00742 -3.13400 3.13947 0.00634 -0.00584 -3.13897 3.13933 -0.03120 0.00156 3.11422 0.00523 -3.13873 -3.11663 0.02260 0.02670 -3.13483 -3.12467 -0.00301 0.02521 -3.13433 -3.12485 -0.00121 -0.00315 3.13827 3.12315 -0.01861 -0.01683 3.12904 -3.12926 0.01661 -0.00002 3.13873 -3.13924 -0.00049 3.06238 -0.03699 -0.05992 3.12390 3.06120 -0.04022 -0.06302 3.11875 -3.07360 0.02537 0.06816 -3.11605 -3.06481 0.03618 0.07261 -3.10958 -0.00539 3.13601 3.13905 -0.00273 0.00625 -3.13516 -3.13826 0.00351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.005244 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.136699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 3 4 5 6 11 11 12 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 28 28 29 3 5 7 8 4 6 9 10 25 26 43 44 15 28 13 14 15 30 16 18 17 19 20 21 31 22 32 23 33 24 34 27 35 25 36 26 37 25 38 26 39 29 40 29 41 42 2.1088 1.8308 1.6103 1.6155 2.1043 1.8296 1.6102 1.6152 1.3656 1.3663 1.0039 1.004 1.368 1.3626 1.5389 1.5401 1.5363 1.1056 1.4263 1.4241 1.4243 1.4248 1.4172 1.4019 1.0964 1.4032 1.0963 1.4034 1.0942 1.4025 1.0927 1.4127 1.095 1.4303 1.0947 1.4295 1.0947 1.4307 1.0947 1.431 1.0945 1.4126 1.0948 1.4131 1.0956 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 5 5 7 4 4 4 6 6 9 1 2 1 2 15 13 13 13 14 14 15 12 12 16 12 12 17 11 11 12 13 13 21 14 14 22 13 13 23 14 14 24 15 15 27 16 16 25 17 17 26 18 18 25 19 19 26 3 3 21 4 4 22 20 20 29 11 11 29 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 7 8 7 8 8 6 9 10 9 10 10 25 26 43 44 28 14 15 30 15 30 30 16 18 18 17 19 19 12 20 20 21 31 31 22 32 32 23 33 33 24 34 34 27 35 35 25 36 36 26 37 37 25 38 38 26 39 39 21 23 23 22 24 24 29 40 40 29 41 41 28 42 42 86.5878 119.0984 108.7768 107.0883 110.8028 119.397 86.6719 118.4442 109.3432 107.1718 110.8445 119.3307 118.1661 118.3065 104.0397 104.1244 118.5512 110.4849 114.4427 106.6371 111.9897 106.5099 106.2225 118.2243 122.6205 119.1196 119.1009 121.596 119.3026 118.2051 121.8055 119.9801 121.0078 119.4634 119.5265 120.9032 119.5474 119.5476 120.5513 118.8347 120.6084 120.4699 119.3498 120.1595 119.2446 120.1733 120.582 119.5699 121.7974 118.6231 119.519 121.8286 118.6446 120.0079 121.2705 118.7217 119.938 121.2972 118.7643 119.6599 120.5812 119.7138 119.5317 120.598 119.8297 118.9725 120.3672 120.6601 123.1551 115.9677 120.8769 118.2695 121.4625 120.268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 7 8 3 7 8 6 9 10 4 9 10 1 1 2 2 28 28 15 15 14 14 15 15 30 30 13 13 15 15 30 30 13 13 14 14 30 30 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 11 11 12 12 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 11 11 41 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 3 3 3 5 5 5 4 4 4 6 6 6 25 25 26 26 15 15 28 28 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.3244999999998 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4.335147 2.556172 3.586789 1.424254 3.603488 4.002698 0.000000 4.966173 8.408306 3.701851 6.948328 6.052563 9.350878 6.048027 4.699148 9.464457 8.074582 3.054673 2.599839 1.424074 3.375476 3.086743 2.457436 4.649880 0.000000 7.209403 4.972574 6.595121 3.701224 8.735720 6.058010 7.851207 6.596036 6.043169 4.727345 3.094497 2.588653 3.162448 1.424760 3.196848 4.173192 2.458603 3.447268 0.000000 9.094599 8.260818 7.493490 7.461461 10.077640 9.813956 9.990188 8.968499 8.692735 7.918800 2.433809 2.558187 3.642842 3.622109 1.417157 4.593466 4.326743 4.277059 4.466230 0.000000 3.921160 9.675440 2.417404 7.832380 5.034236 10.404945 4.453818 4.578475 10.595721 9.773019 5.535152 3.848547 2.461658 4.586434 4.973146 1.401937 5.255386 2.841796 5.150263 5.804554 0.000000 8.804843 3.912771 8.246249 2.415707 10.477545 5.028055 8.992893 8.491681 4.425435 4.584146 5.300238 3.856909 4.772748 2.459729 4.794585 5.158897 1.403193 5.675376 2.842497 5.555507 6.285789 0.000000 3.709247 9.438192 2.428972 7.854123 4.664325 10.200529 4.944756 3.570797 10.575192 9.137379 4.379165 3.882698 2.455424 4.595960 4.449892 2.831743 5.770585 1.403360 4.583086 5.549414 2.474111 6.725128 0.000000 7.894764 3.713525 7.582252 2.429990 9.532414 4.670171 8.368341 7.170621 4.938638 3.593768 4.335832 3.874801 4.455488 2.454313 4.493035 5.287805 2.833224 4.728659 1.402538 5.664808 6.191894 2.475168 5.726220 0.000000 3.005086 10.046742 1.365637 8.278973 3.993341 10.718978 4.000631 3.486044 11.118601 9.951629 5.470615 4.380590 2.842780 5.108290 5.243156 2.447491 6.040276 2.454503 5.338526 6.210693 1.430292 7.008706 1.430699 6.403983 0.000000 8.656267 3.003524 8.346780 1.366269 10.365578 3.993729 8.910446 8.096966 3.985267 3.499083 5.312413 4.379048 5.126061 2.839277 5.169596 5.705285 2.447278 5.706667 2.453197 6.144953 6.692071 1.429528 6.701179 1.431008 7.161103 0.000000 10.092776 8.901396 8.471253 8.370738 10.959299 10.532647 11.108564 9.866845 9.289912 8.360801 2.829214 3.851703 4.839018 4.789367 2.441376 5.882167 5.535642 5.197313 5.397674 1.412731 7.006806 6.649909 6.431513 6.535024 7.244545 7.108706 0.000000 9.046371 8.041214 7.753720 7.551541 9.958536 9.507520 10.206128 8.475080 8.790846 7.197500 1.362565 3.747301 4.424298 4.333089 2.347323 5.790219 5.488303 4.194973 4.278536 2.766179 6.732440 6.388846 5.407036 5.377785 6.572482 6.356865 2.425487 0.000000 10.076626 8.799110 8.596141 8.414103 10.909654 10.389512 11.214170 9.647470 9.337159 8.021773 2.441205 4.325271 5.166746 5.086045 2.789305 6.404350 6.041740 5.169376 5.323585 2.434022 7.424354 7.024224 6.375616 6.413272 7.411873 7.205878 1.412576 1.413093 0.000000 7.549413 7.474340 6.126028 6.130040 8.783648 8.765051 8.130613 7.625554 7.994872 7.546766 3.368361 1.105558 2.136552 2.135859 2.128706 2.582065 2.553642 3.435614 3.454380 2.558860 3.974329 3.956079 4.575726 4.590026 4.797342 4.796415 3.968346 4.475074 4.761493 0.000000 5.956188 8.617009 4.575844 6.858826 7.188199 9.555215 6.271193 6.433001 9.272029 8.891956 5.050403 2.723330 2.185107 3.434562 4.066631 1.096422 3.685708 3.449950 4.502472 4.646773 2.163938 4.863094 3.928143 5.507018 3.441434 5.656897 6.017728 6.278201 6.736502 2.326642 0.000000 8.546538 5.949477 7.529548 4.575420 10.041684 7.183093 8.802161 8.549799 6.241953 6.441075 4.798712 2.742101 3.797849 2.184159 3.800438 3.959063 1.096350 5.058055 3.451205 4.216947 5.266932 2.165234 6.143481 3.929549 6.244145 3.441314 5.494668 5.899489 6.238513 2.272232 3.374733 0.000000 5.719746 8.125206 4.597779 6.886921 6.745951 9.143477 6.892015 5.196642 9.214669 7.595908 2.312259 2.802278 2.174458 3.445626 2.802748 3.443891 4.843297 1.094199 3.237040 4.061432 3.935831 5.791342 2.174949 4.520635 3.451948 5.660844 4.757005 3.336097 4.466182 3.797864 4.346655 5.372797 0.000000 6.839162 5.713635 6.210712 4.592557 8.251458 6.744634 7.677207 6.092949 6.875314 5.207997 2.572128 2.790674 3.064192 2.179426 3.075888 4.269135 3.446189 2.897176 1.092652 4.452025 5.093808 3.934811 4.010446 2.168149 5.000809 3.446580 5.228021 3.706667 4.926819 3.835513 4.827266 4.350332 2.429276 0.000000 9.313921 8.577002 7.642268 7.680099 10.305296 10.121668 10.083787 9.356299 8.878984 8.425166 3.417152 2.762139 3.842833 3.857459 2.183380 4.485887 4.264956 4.748786 4.956088 1.094967 5.742066 5.554902 5.944569 6.104218 6.373142 6.372635 2.183756 3.860764 3.433608 2.298305 4.299620 3.879767 4.758225 5.119397 0.000000 3.983648 10.344976 2.640950 8.420071 4.998691 10.991541 4.179315 4.958246 11.211149 10.569861 6.578365 4.731050 3.463784 5.406641 5.922112 2.186582 5.872000 3.936172 6.049155 6.646322 1.094708 6.847512 3.457049 6.995337 2.178131 7.348353 7.884331 7.774842 8.400391 4.674774 2.519214 5.758918 5.030305 6.089658 6.447899 0.000000 9.582927 3.968534 9.055256 2.638463 11.278314 4.986742 9.630434 9.354093 4.139932 4.954486 6.296098 4.743313 5.674207 3.462130 5.690599 5.891087 2.188003 6.670993 3.936802 6.293501 7.005670 1.094659 7.683714 3.457841 7.848569 2.177641 7.387276 7.341991 7.867961 4.648545 5.433526 2.521267 6.844411 5.029122 6.153774 7.447148 0.000000 3.607553 9.946936 2.661295 8.449889 4.323203 10.643295 5.054418 3.182738 11.171977 9.513241 4.810025 4.778887 3.455426 5.417853 5.139132 3.926167 6.664742 2.182355 5.181563 6.253035 3.457615 7.541099 1.094702 6.254445 2.179576 7.357801 6.971798 5.673305 6.720149 5.557350 5.022585 7.120739 2.528794 4.440487 6.764115 4.346930 8.537464 0.000000 8.077114 3.614133 7.975633 2.663100 9.700172 4.333169 8.592054 7.158751 5.054347 3.207662 4.825146 4.767935 5.202601 3.454714 5.237467 6.091083 3.927459 5.217041 2.181762 6.458464 6.860991 3.458254 6.101590 1.094545 6.885331 2.180194 7.199914 5.740337 6.885412 5.578069 6.425022 5.023795 4.881816 2.520154 7.005064 7.688954 4.347163 6.461415 0.000000 10.998946 9.654293 9.289663 9.203325 11.804608 11.339086 11.993613 10.852912 9.900294 9.156605 3.924048 4.736900 5.735172 5.693658 3.438807 6.651092 6.283475 6.175137 6.401505 2.181365 7.777309 7.396847 7.363830 7.498742 8.091534 7.964194 1.094845 3.427903 2.184346 4.659384 6.678178 6.099921 5.797105 6.295569 2.523306 8.585405 8.036848 7.921301 8.195747 0.000000 9.219166 8.187641 8.085175 7.827539 10.086509 9.575269 10.453476 8.481540 9.044898 7.166367 2.089084 4.582596 5.096888 4.993153 3.318470 6.502582 6.206900 4.606536 4.640115 3.861085 7.327272 6.970132 5.695436 5.610170 6.984137 6.726022 3.429936 1.095611 2.187751 5.419591 7.093410 6.742826 3.599723 3.902376 4.955255 8.402000 7.960483 5.767118 5.767106 4.352926 0.000000 10.966919 9.477670 9.489472 9.267320 11.717028 11.092009 12.163388 10.486327 9.974136 8.587436 3.419353 5.418150 6.223691 6.133462 3.882509 7.464121 7.067216 6.128113 6.282506 3.438363 8.441069 7.989059 7.271294 7.300385 8.355227 8.113129 2.192087 2.179901 1.093964 5.841502 7.811815 7.269206 5.360070 5.835917 4.358306 9.420493 8.813631 7.515423 7.687187 2.541886 2.526768 0.000000 2.291616 13.092704 2.273136 11.311457 1.003936 13.498414 3.433950 3.254082 14.317927 12.904241 8.536918 7.905723 6.371905 8.589035 8.567482 5.956315 9.545895 5.618077 8.567014 9.484273 4.672825 10.388799 4.223760 9.485550 3.577314 10.350794 10.313859 9.412797 10.286498 8.346501 6.831950 9.787961 6.309709 8.043560 9.708108 4.701989 11.216091 3.886953 9.714265 11.117670 9.574172 11.067960 0.000000 10.678421 2.291717 10.965059 2.275450 12.460121 1.004039 10.687750 9.869112 3.433605 3.256637 8.476122 7.904089 8.456113 6.372795 8.606358 8.950076 5.958493 8.776659 5.621734 9.611346 9.686520 4.672926 9.536383 4.229135 9.986986 3.580882 10.422942 9.351030 10.303227 8.368014 8.950888 6.833319 8.647142 6.309053 9.903720 10.236534 4.699577 9.979301 3.894465 11.275425 9.437754 11.068485 12.678323 0.000000 0.1594239 0.0640773 0.0503852 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= 313 314 315 315 315 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 22578 NPrTT= 115133 LenC2= 16765 LenP2D= 50250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.78D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 303 303 303 304 304 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2144.05674713452 -2143.83637942139 0.220367713135 -2144.67991709720 -0.843537675813 -2142.98437823415 1.695538863048 -2145.08536545679 -2.100987222637 -2145.18619591027 -0.100830453483 -2145.20436210289 -0.018166192619 -2145.20831648558 -0.003954382687 -2145.20857822014 -0.000261734562 -2145.20862117052 -0.000042950387 -2145.20849170063 0.000129469900 -2145.20848673176 0.000004968866 -2145.20849365579 -0.000006924033 -2145.20849359350 0.000000062289 -2145.20849371402 -0.000000120521 -2145.20849372141 -0.000000007384 -2145.20849372220 -0.000000000795 -2145.20849372234 -0.000000000137 -2145.20849372238 -0.000000000045 -2145.20849372 19 2.141411624709e+03 -1.111187399736e+04 3.792408614966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213618. IVT= 363374 IEndB= 363374 NGot= 2818572288 MDV= 1215494879 LenX= 1215494879 LenY= 1215381542 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40621329e+00 1.98741903e+00 9.65777574e-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 36 37 38 39 40 41 42 43 44 16 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030231004 0.016709726 0.009055609 -0.002795834 -0.027649617 0.021852508 0.050554362 0.067097672 0.021390903 0.022327916 -0.060643085 0.057652746 0.070544216 -0.003782772 0.014775574 -0.043964031 -0.050668424 0.027801035 -0.056755015 -0.098391354 0.108893197 -0.050653790 -0.006952841 -0.158624171 -0.076958626 0.130482687 0.043454330 0.058204637 -0.019298022 -0.154872710 -0.009584872 0.006109003 -0.022893561 -0.022945956 0.011170838 0.025896649 -0.010944364 0.006135481 -0.009681079 0.057167793 0.042334756 -0.004174415 0.013585238 -0.077198526 0.026231054 0.005480257 -0.003239073 0.006090549 -0.025006949 -0.006154368 0.013624836 0.008241008 -0.001113976 -0.010051799 -0.009774371 -0.027442771 -0.017357694 0.006281563 0.035852926 0.008902736 0.003968324 -0.006248549 0.014382106 -0.014855437 0.004812754 0.013538264 0.004440734 0.002779798 -0.013665021 0.003438311 -0.013446252 -0.012881545 -0.037703156 0.015387461 0.006029674 0.031616942 0.027897849 0.003063891 0.006866356 0.022621196 0.010583788 -0.012400726 -0.008919939 -0.023424488 -0.002096570 0.013584413 -0.004668942 -0.000611876 0.002282829 0.004990401 -0.003652507 0.000246895 0.004756612 0.001213569 0.005267369 0.003679710 -0.005858267 0.003792188 -0.001787736 0.006777245 0.002649114 -0.001066213 0.003012827 -0.003237358 0.005874418 0.004561808 -0.003368831 0.002609444 -0.006189013 -0.001786221 0.001814175 0.004274856 -0.001045114 -0.004601753 -0.002421195 -0.005043281 -0.003404854 0.001324770 0.006517916 0.002249337 -0.003810961 0.000405523 -0.007163255 -0.002220398 0.004808898 -0.004098439 0.005235737 0.004318251 -0.004114136 0.001854440 -0.007635168 -0.000661732 0.158624171 0.034603439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2145.39887778334 -2145.39889620210 -0.000018418762 -2145.39888734777 0.000008854331 -2145.39889661616 -0.000009268393 -2145.39889684635 -0.000000230193 -2145.39889706511 -0.000000218755 -2145.39889708679 -0.000000021686 -2145.39889709328 -0.000000006490 -2145.39889709343 -0.000000000145 -2145.39889709342 0.000000000005 -2145.39889709345 -0.000000000029 -2145.39889709 11 2.137070034268e+03 -1.078767181412e+04 3.633952950106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213618. IVT= 363374 IEndB= 363374 NGot= 2818572288 MDV= 1215494879 LenX= 1215494879 LenY= 1215381542 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= 56616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.668919 22.673283 22.689125 22.706404 22.737805 22.755374 31.522105 41.344974 41.346056 41.360736 41.361894 41.412086 41.413303 41.513588 41.514551 191.285566 191.287319 121.098318 121.098329 29.117947 29.117921 29.118632 29.118610 29.118196 29.118200 29.118237 29.118235 22.045307 15.956592 15.956637 15.955202 15.955443 15.955491 15.955352 15.954994 15.955797 15.954215 15.954052 15.955246 15.954493 15.954392 15.954333 15.953991 15.953980 15.953670 15.953792 18.407526 18.407563 17.469795 17.469876 17.474453 17.474466 17.480209 17.480208 2.605208 2.605162 2.628486 2.629313 2.773387 2.773631 2.906934 2.906943 1.815150 1.504134 1.564856 1.592180 1.691362 1.640457 1.668204 1.641783 1.839773 2.124142 3.082631 2.728401 1.493933 1.523082 1.593436 1.550341 1.706948 1.443867 1.670912 1.691087 1.196764 1.680481 1.475536 2.062089 2.067071 1.499702 1.452640 1.486237 1.382269 1.552822 2.585607 2.555519 1.506687 1.184357 1.438326 1.324285 1.526976 1.382677 1.639438 1.409205 1.554636 1.858619 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2.044674 2.217066 2.543688 2.553001 2.484912 2.140588 2.221676 2.070919 2.596958 2.439577 1.933699 2.178831 2.242992 2.512701 2.453184 2.402562 2.451140 2.267837 2.304205 2.907762 2.980268 2.840688 2.766975 2.583492 2.426295 2.341469 2.422973 2.461893 2.464569 2.158022 2.458663 2.459194 2.539300 2.319660 2.252773 2.310166 2.123863 2.338281 2.471172 2.673732 2.524949 2.632831 2.685385 2.581460 2.768847 2.592460 2.749351 2.529459 2.442204 2.401338 2.461350 2.502691 2.519409 2.735686 2.789593 2.703024 2.715364 2.732741 2.655176 2.838625 2.816890 2.794444 2.981187 2.907019 2.941010 2.888397 2.883462 3.032534 2.960631 2.919522 2.904258 2.938117 2.979711 2.865480 3.046399 2.961087 2.830899 2.860220 2.775411 2.799105 2.614167 2.695115 2.759082 2.827244 2.828296 3.123117 4.231803 4.440690 3.905361 3.994338 4.170758 3.315486 3.294366 3.022677 3.145706 3.221473 3.523883 4.764898 4.747281 5.283272 5.269215 13.816050 13.816184 13.863205 13.864409 13.844386 13.844713 29.591526 29.591643 57.412055 57.406740 57.406281 57.409278 57.410467 57.405348 57.402834 57.406645 57.404696 57.391404 57.394690 57.396094 57.399269 57.390708 57.395630 57.391269 57.385224 57.385164 80.069595 105.859851 105.859863 105.857538 105.857520 105.854606 105.854603 105.840236 105.840247 495.041677 495.043367 2.137070034268D+03 PT27933.600S 2017-04-14T06:21:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S O O O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.281608 1.281964 -0.481943 -0.482851 -0.562409 -0.564552 -0.477746 -0.484891 -0.479946 -0.484812 0.014556 -0.479104 0.535568 0.600923 0.177586 -0.439735 -0.447420 -0.382640 -0.354215 -0.358311 -0.345097 -0.351518 -0.362427 -0.379132 0.343198 0.349177 -0.197576 -0.397023 -0.182752 0.198174 0.250130 0.250493 0.281039 0.264533 0.259497 0.259813 0.257421 0.259101 0.258212 0.245634 0.254914 0.242856 0.414996 0.414705 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74122 1.22711 0.97998 1.00415 1.21374 0.50212 1.79379 1.79706 1.79570 0.21012 0.20980 0.20889 0.64871 0.68787 0.68598 0.42246 0.44068 0.31077 0.74122 1.22711 0.97995 1.00416 1.21378 0.50089 1.79735 1.79338 1.79584 0.20971 0.21021 0.20887 0.69242 0.64261 0.68775 0.45466 0.40931 0.31002 1.13266 0.85901 0.97293 0.92215 1.05477 0.93137 1.33160 0.32125 0.37559 0.50390 1.13266 0.85900 0.97306 0.92285 0.96166 1.04744 1.30822 0.32848 0.37342 0.49790 1.13266 0.85915 0.96868 0.96379 0.95607 1.06345 1.31618 0.39271 0.33861 0.56396 1.13266 0.85915 0.96870 0.96369 1.10301 0.90745 1.32553 0.39982 0.32806 0.56662 1.13293 0.85880 0.99300 1.01082 1.22011 0.97125 1.04580 0.48229 0.34971 0.39291 1.13292 0.85882 0.99062 1.00969 1.08437 1.21154 0.94467 0.42019 0.47328 0.34460 1.13293 0.85880 0.99276 1.01081 0.95993 1.19869 1.07918 0.35154 0.46607 0.40850 1.13292 0.85881 0.99069 1.00966 1.19067 1.14083 0.90900 0.47105 0.44161 0.32501 1.15971 0.83032 0.88096 0.76834 0.84580 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0.13275 1.17442 0.81398 0.75853 0.56060 0.83688 0.83594 0.92716 0.12025 0.17143 0.13499 1.17446 0.81405 0.77425 0.34564 0.80106 0.78748 0.94234 0.00469 0.15496 -0.09048 1.17446 0.81405 0.77436 0.34507 0.78636 0.80767 0.93680 0.07464 0.06779 -0.07503 1.17445 0.81413 0.76151 0.51727 0.73438 0.93677 0.92257 0.21847 0.12614 -0.02847 1.17443 0.81415 0.77108 0.49939 0.74977 0.87947 0.95077 0.20715 0.14656 0.16885 1.17440 0.81416 0.75750 0.51981 0.76066 0.92686 0.92312 0.23225 0.07656 -0.01524 0.51601 0.26561 0.51469 0.25019 0.51492 0.25103 0.50756 0.19884 0.51032 0.22260 0.51435 0.24716 0.50929 0.22573 0.50934 0.22518 0.50918 0.22730 0.50890 0.22686 0.51372 0.23956 0.51569 0.23465 0.51217 0.24655 0.46812 0.13096 0.46765 0.12990 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S O O O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.119841 1.120737 -0.405221 -0.404673 -0.555273 -0.554694 -0.457611 -0.470695 -0.459206 -0.470246 -0.074917 -0.539873 0.500628 0.502408 0.238694 -0.385852 -0.402143 -0.323868 -0.270408 -0.336877 -0.334294 -0.329992 -0.334745 -0.334187 0.291565 0.293834 -0.177224 -0.361614 -0.170076 0.218380 0.235126 0.234042 0.293603 0.267072 0.238499 0.264978 0.265481 0.263528 0.264244 0.246719 0.249659 0.241274 0.400925 0.402450 0.00000 8.63479858e-01 3.99128189e+00 1.13671980e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1947 10.1448 2.8893 10.7741 -262.8566 -177.4262 -170.9423 12.3560 -3.1288 -3.1503 -59.1149 26.3155 32.7994 12.3560 -3.1288 -3.1503 296.0129 346.4205 42.7534 -122.6590 306.4087 27.3881 9.0728 93.0220 -13.6583 -5.6671 -21269.2744 -6179.9085 -1381.7681 435.6628 -73.4796 414.6694 -26.4691 1.4915 -43.6402 -5019.4640 -3290.3760 -1339.3153 -69.3457 32.8381 84.9214 0 -2145.3988971 7.21E-9 1.986E-5 -43.9504707,19.5649196,24.3855511,9.1863644,-2.3262026,-2.3421498 C01 [X(C18H15N1O8S2)] 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0.000039770 -0.000008403 0.000011447 -0.000012795 -0.000019595 -0.000012584 -0.000002001 0.000004219 0.000009811 0.000008881 -0.000006599 -0.000001615 0.000004975 -0.000002721 0.000000418 0.000001864 0.000002859 0.000001818 0.000001768 0.000007067 0.000005213 -0.000005088 -0.000008121 -0.000011808 -0.000003488 -0.000001462 0.000002695 0.000001973 0.000000812 0.000005477 0.000004538 0.000002949 -0.000001798 0.000004642 0.000002864 0.000003897 -0.000000063 -0.000001990 -0.000006099 0.000000202 -0.000001520 0.000000003 0.000003172 0.000005857 0.000000835 -0.000002043 0.000000186 0.000000888 -0.000001992 0.000016182 -0.000016898 0.000013404 -0.000027548 -0.000007520 -0.000002450 422.3244999999998 AuxInfo=1/0/N:27,29,20,16,18,17,19,21,23,22,24,28,13,14,25,26,15,12,11,3,4;5,7,8,1;6,9,10,2/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1,21.1;2*2.1,3.1,4.3/rA:44S3S3O1O1OOO1O1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;s12;s11s12;s13;s14;s13;s14;s15;s16;s17;s18;s19;s3s21s23;s4s22s24;s20;s11;s27s28;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005243 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H15NO8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.3244999999998 0 1 AuxInfo=1/0/N:27,29,20,16,18,17,19,21,23,22,24,28,13,14,25,26,15,12,11,3,4;5,7,8,1;6,9,10,2/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1,21.1;2*2.1,3.1,4.3/rA:44S3S3O1O1OOO1O1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;s12;s11s12;s13;s14;s13;s14;s15;s16;s17;s18;s19;s3s21s23;s4s22s24;s20;s11;s27s28;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9174.inp" -scrdir="/scratch/" chk=000005243-Freq.chk nprocshared=12 mem=21GB #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 000005243 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 32 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000021 0.072540 0.025872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.103834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2871.2499084788 336 780 336 113 113 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.3244999999998 AuxInfo=1/0/N:27,29,20,16,18,17,19,21,23,22,24,28,13,14,25,26,15,12,11,3,4;5,7,8,1;6,9,10,2/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1,21.1;2*2.1,3.1,4.3/rA:44S3S3O1O1OOO1O1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;s12;s11s12;s13;s14;s13;s14;s15;s16;s17;s18;s19;s3s21s23;s4s22s24;s20;s11;s27s28;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.327048 0.000000 2.108762 11.203511 0.000000 9.469948 2.104258 9.390209 0.000000 1.830802 13.047743 2.709085 11.232514 0.000000 11.550482 1.829572 11.748826 2.707071 13.318102 0.000000 1.610273 11.560780 3.215987 9.591646 2.770808 11.616693 0.000000 1.615461 10.550371 3.041326 8.838255 2.839426 10.716305 2.785044 0.000000 12.587577 1.610158 12.326582 3.201267 14.313811 2.771177 12.766274 11.922856 0.000000 11.277317 1.615204 11.112314 3.047677 12.907425 2.838888 11.718948 10.343957 2.783779 0.000000 7.966954 7.359831 6.723441 6.577235 9.021681 8.739299 9.028741 7.455982 8.188443 6.705169 0.000000 7.051321 7.063952 5.744765 5.743165 8.316741 8.319965 7.766982 6.927323 7.772350 6.960642 2.493657 0.000000 5.578698 7.978631 4.206875 6.431440 6.788611 9.010414 6.371778 5.569430 8.860494 7.867612 3.154744 1.538944 0.000000 7.361104 5.577441 6.443194 4.203915 8.843404 6.787806 7.918045 7.049791 6.354450 5.587867 3.076365 1.540099 2.529655 0.000000 7.983791 7.465680 6.564548 6.510962 9.078402 8.893074 8.898668 7.725336 8.124007 7.082290 1.368039 1.536278 2.585550 2.550278 0.000000 5.126065 8.681570 3.688933 6.934326 6.337871 9.583113 5.659323 5.501675 9.496159 8.791331 4.547752 2.545315 1.426257 3.366328 3.792618 0.000000 8.183768 5.121683 7.338306 3.688649 9.746332 6.335046 8.503101 7.998237 5.634900 5.513249 4.335148 2.556171 3.586788 1.424254 3.603487 4.002698 0.000000 4.966173 8.408306 3.701851 6.948328 6.052562 9.350878 6.048027 4.699148 9.464458 8.074582 3.054673 2.599839 1.424074 3.375477 3.086744 2.457436 4.649880 0.000000 7.209404 4.972574 6.595121 3.701224 8.735720 6.058010 7.851208 6.596037 6.043169 4.727345 3.094497 2.588653 3.162448 1.424760 3.196848 4.173192 2.458603 3.447268 0.000000 9.094599 8.260818 7.493490 7.461461 10.077640 9.813956 9.990188 8.968500 8.692735 7.918799 2.433809 2.558187 3.642842 3.622108 1.417157 4.593467 4.326743 4.277059 4.466230 0.000000 3.921160 9.675440 2.417403 7.832380 5.034235 10.404946 4.453817 4.578475 10.595721 9.773020 5.535153 3.848547 2.461659 4.586434 4.973146 1.401937 5.255386 2.841796 5.150263 5.804554 0.000000 8.804843 3.912771 8.246249 2.415708 10.477545 5.028055 8.992893 8.491682 4.425435 4.584147 5.300239 3.856909 4.772747 2.459729 4.794585 5.158897 1.403193 5.675376 2.842497 5.555507 6.285789 0.000000 3.709247 9.438191 2.428972 7.854123 4.664325 10.200529 4.944755 3.570797 10.575192 9.137379 4.379165 3.882698 2.455424 4.595960 4.449892 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9.046372 8.041214 7.753720 7.551541 9.958537 9.507521 10.206128 8.475081 8.790846 7.197500 1.362564 3.747302 4.424299 4.333090 2.347324 5.790220 5.488303 4.194974 4.278536 2.766179 6.732441 6.388847 5.407037 5.377785 6.572482 6.356865 2.425487 0.000000 10.076626 8.799109 8.596141 8.414104 10.909654 10.389513 11.214170 9.647470 9.337159 8.021774 2.441205 4.325271 5.166747 5.086045 2.789305 6.404350 6.041740 5.169376 5.323585 2.434022 7.424354 7.024224 6.375616 6.413272 7.411874 7.205878 1.412575 1.413093 0.000000 7.549413 7.474339 6.126028 6.130039 8.783648 8.765051 8.130613 7.625554 7.994872 7.546766 3.368362 1.105558 2.136552 2.135858 2.128706 2.582065 2.553642 3.435615 3.454380 2.558861 3.974329 3.956079 4.575726 4.590026 4.797343 4.796414 3.968347 4.475075 4.761494 0.000000 5.956188 8.617009 4.575843 6.858827 7.188198 9.555216 6.271193 6.433002 9.272030 8.891957 5.050403 2.723330 2.185106 3.434561 4.066631 1.096421 3.685708 3.449950 4.502471 4.646774 2.163938 4.863095 3.928142 5.507018 3.441434 5.656897 6.017729 6.278201 6.736502 2.326642 0.000000 8.546538 5.949476 7.529547 4.575421 10.041683 7.183093 8.802161 8.549799 6.241953 6.441075 4.798713 2.742101 3.797849 2.184159 3.800438 3.959062 1.096350 5.058055 3.451205 4.216947 5.266932 2.165234 6.143481 3.929549 6.244145 3.441314 5.494669 5.899489 6.238513 2.272231 3.374733 0.000000 5.719746 8.125206 4.597779 6.886921 6.745950 9.143478 6.892015 5.196642 9.214670 7.595908 2.312259 2.802278 2.174458 3.445626 2.802748 3.443892 4.843298 1.094199 3.237040 4.061433 3.935830 5.791342 2.174949 4.520635 3.451947 5.660844 4.757006 3.336098 4.466182 3.797864 4.346654 5.372797 0.000000 6.839162 5.713634 6.210712 4.592557 8.251457 6.744635 7.677207 6.092949 6.875315 5.207997 2.572129 2.790675 3.064192 2.179427 3.075889 4.269136 3.446190 2.897176 1.092652 4.452026 5.093808 3.934811 4.010445 2.168149 5.000808 3.446580 5.228022 3.706668 4.926820 3.835513 4.827266 4.350333 2.429276 0.000000 9.313921 8.577002 7.642268 7.680099 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5.054418 3.182738 11.171977 9.513241 4.810025 4.778887 3.455427 5.417853 5.139132 3.926167 6.664742 2.182355 5.181563 6.253035 3.457615 7.541099 1.094702 6.254445 2.179576 7.357801 6.971798 5.673305 6.720150 5.557350 5.022584 7.120738 2.528794 4.440487 6.764115 4.346929 8.537464 0.000000 8.077115 3.614132 7.975633 2.663099 9.700172 4.333169 8.592054 7.158751 5.054347 3.207661 4.825147 4.767936 5.202601 3.454714 5.237467 6.091084 3.927459 5.217041 2.181762 6.458464 6.860991 3.458254 6.101590 1.094545 6.885331 2.180194 7.199915 5.740338 6.885413 5.578068 6.425022 5.023795 4.881816 2.520154 7.005064 7.688954 4.347163 6.461415 0.000000 10.998946 9.654292 9.289663 9.203325 11.804608 11.339086 11.993612 10.852912 9.900294 9.156605 3.924048 4.736900 5.735172 5.693657 3.438806 6.651092 6.283475 6.175136 6.401504 2.181365 7.777309 7.396847 7.363830 7.498742 8.091533 7.964193 1.094844 3.427903 2.184345 4.659384 6.678178 6.099921 5.797105 6.295569 2.523306 8.585404 8.036848 7.921301 8.195748 0.000000 9.219166 8.187640 8.085174 7.827539 10.086508 9.575270 10.453475 8.481540 9.044898 7.166367 2.089083 4.582596 5.096888 4.993152 3.318469 6.502582 6.206900 4.606536 4.640114 3.861084 7.327272 6.970132 5.695436 5.610170 6.984136 6.726022 3.429936 1.095610 2.187751 5.419591 7.093410 6.742826 3.599723 3.902376 4.955255 8.401999 7.960483 5.767118 5.767106 4.352926 0.000000 10.966920 9.477669 9.489472 9.267320 11.717028 11.092009 12.163388 10.486327 9.974136 8.587436 3.419353 5.418150 6.223692 6.133462 3.882509 7.464121 7.067215 6.128114 6.282506 3.438362 8.441069 7.989059 7.271295 7.300386 8.355227 8.113128 2.192086 2.179901 1.093964 5.841502 7.811815 7.269206 5.360071 5.835917 4.358306 9.420493 8.813630 7.515423 7.687188 2.541886 2.526768 0.000000 2.291616 13.092703 2.273136 11.311456 1.003936 13.498413 3.433949 3.254082 14.317926 12.904240 8.536917 7.905723 6.371905 8.589034 8.567482 5.956314 9.545894 5.618077 8.567014 9.484273 4.672824 10.388798 4.223760 9.485549 3.577314 10.350793 10.313859 9.412798 10.286498 8.346501 6.831949 9.787960 6.309709 8.043559 9.708107 4.701989 11.216091 3.886952 9.714265 11.117670 9.574172 11.067960 0.000000 10.678421 2.291717 10.965058 2.275450 12.460120 1.004039 10.687751 9.869112 3.433605 3.256638 8.476122 7.904089 8.456113 6.372795 8.606358 8.950076 5.958494 8.776659 5.621734 9.611346 9.686520 4.672926 9.536382 4.229135 9.986985 3.580883 10.422942 9.351030 10.303227 8.368013 8.950888 6.833319 8.647142 6.309052 9.903720 10.236533 4.699578 9.979301 3.894464 11.275425 9.437754 11.068485 12.678322 0.000000 C18H15NO8S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.3244999999998 AuxInfo=1/0/N:27,29,20,16,18,17,19,21,23,22,24,28,13,14,25,26,15,12,11,3,4;5,7,8,1;6,9,10,2/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(20,21);2*(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.1,21.1;2*2.1,3.1,4.3/rA:44S3S3O1O1OOO1O1O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;s12;s12;s11s12;s13;s14;s13;s14;s15;s16;s17;s18;s19;s3s21s23;s4s22s24;s20;s11;s27s28;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s28;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1594238 0.0640773 0.0503852 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= 22578 NPrTT= 115133 LenC2= 16765 LenP2D= 50250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.78D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 304 305 305 306 306 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2144.15611096034 -2144.36791880154 -0.211807841195 -2123.83396432848 20.533954473061 -2143.71591304699 -19.881948718512 -2137.76250677971 5.953406267279 -2145.05649498058 -7.293988200870 -2145.11213423323 -0.055639252649 -2145.37316831764 -0.261034084413 -2145.38738137824 -0.014213060596 -2145.38942249799 -0.002041119757 -2145.39768097876 -0.008258480770 -2145.39816776801 -0.000486789248 -2145.39837686065 -0.000209092640 -2145.39855309828 -0.000176237633 -2145.39862786629 -0.000074768006 -2145.39863497195 -0.000007105664 -2145.39864336641 -0.000008394460 -2145.39891889765 -0.000275531236 -2145.39891095484 0.000007942806 -2145.39891978876 -0.000008833916 -2145.39891891650 0.000000872257 -2145.39892007685 -0.000001160350 -2145.39892015450 -0.000000077649 -2145.39892017261 -0.000000018113 -2145.39892017567 -0.000000003060 -2145.39892017578 -0.000000000109 -2145.39892017603 -0.000000000249 -2145.39892017604 -0.000000000004 -2145.39892018 28 2.137069905014e+03 -1.078767144818e+04 3.633952714515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622214166. IVT= 363922 IEndB= 363922 NGot= 2818572288 MDV= 1215494331 LenX= 1215494331 LenY= 1215380994 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= 56616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621863596. 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 5.98D+03 5.78D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.01D+03 1.75D+01. 132 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.23D+01 4.50D-01. 132 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 2.45D-02 2.13D-02. 120 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.97D-05 3.66D-04. 28 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 2.07D-09 5.61D-06. 5 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 5.20D-13 1.65D-07. 2 vectors produced by pass 7 Test12= 2.52D-14 1.00D-09 XBig12= 5.19D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 683 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 572.420 -24.261 375.018 1.193 16.809 257.680 1535.805 -137.3871056 .212 42.311 139.034 769.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6425.200S 2017-04-14T06:30:39.000+02:00 -88.31992 -88.31942 -18.82315 -18.82217 -18.81992 -18.81889 -18.81288 -18.81174 -18.81150 -18.81056 -14.03353 -9.99806 -9.99654 -9.98496 -9.96981 -9.96724 -9.96582 -9.96403 -9.95694 -9.95050 -9.94825 -9.94823 -9.94786 -9.94740 -9.94663 -9.94592 -9.94358 -9.93965 -9.93937 -7.91031 -7.90978 -5.93040 -5.92985 -5.92969 -5.92916 -5.92614 -5.92565 -1.02067 -1.01996 -0.96422 -0.96295 -0.93888 -0.93793 -0.92079 -0.91984 -0.90279 -0.82547 -0.80784 -0.76505 -0.76380 -0.71964 -0.71691 -0.71599 -0.69581 -0.65287 -0.63797 -0.63308 -0.61019 -0.59415 -0.58759 -0.58494 -0.56569 -0.55003 -0.50795 -0.50712 -0.50001 -0.48857 -0.48568 -0.47616 -0.46720 -0.46369 -0.45446 -0.45053 -0.43614 -0.43360 -0.43246 -0.43153 -0.42970 -0.41565 -0.41233 -0.41177 -0.40955 -0.39243 -0.39183 -0.38686 -0.38284 -0.37376 -0.36677 -0.36467 -0.36296 -0.35366 -0.35059 -0.34459 -0.33876 -0.31913 -0.31449 -0.30081 -0.29976 -0.29638 -0.29547 -0.29199 -0.28504 -0.28410 -0.27045 -0.26820 -0.26724 -0.26605 -0.26469 -0.26258 -0.26136 -0.25042 -0.23928 -0.23735 -0.19220 -0.18852 -0.11293 -0.11179 -0.09694 -0.08506 -0.07852 -0.07396 -0.06821 -0.05703 -0.03767 -0.03481 0.01467 0.01553 0.03864 0.04367 0.04606 0.05305 0.06022 0.06580 0.07202 0.07402 0.07781 0.09408 0.09900 0.11520 0.11571 0.12030 0.12444 0.12583 0.13391 0.13869 0.14004 0.14583 0.14870 0.16055 0.16850 0.17699 0.18462 0.19015 0.19707 0.20384 0.21225 0.22002 0.22345 0.22804 0.24419 0.25155 0.26003 0.26393 0.27573 0.27921 0.28227 0.28505 0.28885 0.29314 0.29930 0.30584 0.30928 0.31377 0.31761 0.32190 0.32616 0.33054 0.33383 0.34052 0.34683 0.34802 0.35013 0.35521 0.35645 0.36151 0.36669 0.36933 0.37672 0.37967 0.38294 0.39290 0.39473 0.40667 0.40993 0.41340 0.41875 0.42571 0.42887 0.43959 0.44725 0.45248 0.45755 0.45951 0.46800 0.47202 0.47460 0.48073 0.48620 0.51138 0.51295 0.51907 0.52891 0.54458 0.54892 0.55128 0.55680 0.56214 0.56821 0.58106 0.58167 0.59208 0.60240 0.60513 0.60867 0.61125 0.61518 0.61805 0.62397 0.63879 0.63974 0.64070 0.64614 0.65311 0.66783 0.67226 0.69558 0.69891 0.71061 0.71200 0.71689 0.72132 0.72618 0.73137 0.73354 0.73430 0.74670 0.75507 0.76611 0.77987 0.79952 0.80078 0.82023 0.82334 0.83981 0.85173 0.85771 0.86223 0.87184 0.87509 0.87741 0.88773 0.89731 0.90761 0.93093 0.93303 0.95560 0.96693 0.97184 0.99358 1.00239 1.00569 1.01011 1.02306 1.03574 1.06131 1.07908 1.08417 1.09205 1.14136 1.16836 1.19580 1.20612 1.24388 1.26357 1.30044 1.31147 1.33138 1.34323 1.34932 1.37634 1.40302 1.42058 1.45146 1.47203 1.51583 1.53165 1.53286 1.70194 1.70622 4.99381 4.99471 5.01239 5.01347 5.04781 5.04842 7.09147 7.09321 22.22052 22.32609 22.35537 22.45857 22.49218 22.51352 22.53188 22.53619 22.54077 22.58529 22.60522 22.61563 22.66892 22.67328 22.68913 22.70640 22.73780 22.75537 31.52210 41.34497 41.34605 41.36073 41.36189 41.41208 41.41330 41.51359 41.51455 191.28556 191.28732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S O O O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.119822 1.120688 -0.405208 -0.404665 -0.555265 -0.554674 -0.457607 -0.470696 -0.459208 -0.470230 -0.074924 -0.539886 0.500655 0.502477 0.238710 -0.385857 -0.402207 -0.323926 -0.270432 -0.336802 -0.334300 -0.330011 -0.334693 -0.334162 0.291541 0.293842 -0.177234 -0.361668 -0.170050 0.218366 0.235138 0.234072 0.293580 0.267044 0.238504 0.264979 0.265484 0.263525 0.264238 0.246726 0.249663 0.241269 0.400928 0.402453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O O N C C C C C C C C C C C C C C C C C C 1.119822 1.120688 -0.405208 -0.404665 -0.154337 -0.152220 -0.457607 -0.470696 -0.459208 -0.470230 -0.074924 -0.321520 0.500655 0.502477 0.238710 -0.150719 -0.168135 -0.030346 -0.003388 -0.098298 -0.069321 -0.064527 -0.071169 -0.069924 0.291541 0.293842 0.069493 -0.112005 0.071219 0.00000 7.06451989e-01 4.00812452e+00 1.18511890e+00 5.72419856e+02 -2.42606608e+01 3.75017626e+02 1.19252603e+00 1.68090957e+01 2.57679694e+02 -3.3036 -2.3206 0.0010 0.0014 0.0015 5.8473 12.0466 14.3570 18.2456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0370 13.6879 18.2393 19.9815 22.6277 25.2680 38.6166 42.1609 49.6329 62.3929 67.9751 85.1909 100.1695 118.2284 120.9117 134.8457 148.5635 155.2271 196.7185 220.4080 235.3324 250.1394 252.0468 259.6607 274.9023 278.3092 291.0968 293.6358 319.8391 320.7173 372.0361 376.4147 394.2669 400.3495 405.2076 408.9799 419.6337 423.7715 430.0044 466.3966 519.6972 524.3882 542.9405 547.4945 579.3196 592.0981 613.0960 620.2735 622.1905 666.1104 726.1627 744.0569 749.9414 762.9319 801.3453 814.1819 818.5504 828.8720 831.2888 837.5610 847.9545 849.9968 852.8119 871.8337 891.1955 901.9091 955.0348 955.3800 962.6148 964.0717 966.9458 970.4563 972.8741 997.9907 998.5608 1003.7634 1007.8181 1042.9441 1091.4961 1094.9716 1098.3772 1104.6953 1115.1283 1160.4303 1162.5793 1168.9259 1175.6010 1182.7259 1199.8716 1226.0169 1230.9518 1238.7756 1254.1545 1299.2374 1302.3448 1304.1205 1339.3928 1379.8461 1380.4308 1420.4333 1424.2381 1427.2409 1451.8057 1464.5980 1468.3585 1532.1899 1534.6106 1567.0104 1576.8761 1586.6300 1595.8537 3017.7740 3129.3623 3130.8323 3136.2848 3141.6960 3145.5861 3157.6790 3162.8027 3167.5431 3169.5827 3170.6984 3177.4861 3185.8399 3448.8842 3450.0305 12.4208 7.7853 10.0134 10.2320 10.2207 6.8256 5.9865 5.8936 7.7427 4.9415 5.1273 7.1591 8.0330 7.9023 6.5691 5.4513 7.8134 6.2827 5.8518 4.5864 4.9295 6.4465 4.9135 5.2198 4.4386 6.3569 3.1630 2.9662 2.6124 2.4814 8.8995 8.8936 3.6612 3.3467 3.4825 6.0600 6.0624 5.0847 5.3622 4.7453 5.3381 3.9096 6.7991 7.3326 4.2464 3.5400 7.0726 7.1640 7.1892 5.9790 3.8776 4.2456 1.9877 2.2498 4.1962 3.1451 1.3049 3.4813 1.5304 3.0909 7.1702 9.6419 3.8016 2.1338 2.4409 1.4000 15.4264 13.0868 1.4422 1.8871 3.0960 1.3802 1.3904 2.7473 2.8299 1.3506 1.3312 2.4171 1.6608 1.1858 1.1817 1.3780 1.3731 1.4580 1.5136 1.2211 2.3627 2.5390 1.7311 2.7547 2.4857 1.5290 2.5586 1.4025 1.4657 2.9058 2.4152 2.6991 2.4051 2.1376 3.7122 3.4491 2.1007 2.2490 2.2577 6.1108 6.1533 5.7711 5.6325 5.9392 5.9223 1.0839 1.0896 1.0896 1.0881 1.0902 1.0901 1.0949 1.0896 1.0954 1.0957 1.0967 1.1014 1.0961 1.0653 1.0653 0.0011 0.0009 0.0020 0.0024 0.0031 0.0026 0.0053 0.0062 0.0112 0.0113 0.0140 0.0306 0.0475 0.0651 0.0566 0.0584 0.1016 0.0892 0.1334 0.1313 0.1608 0.2376 0.1839 0.2074 0.1976 0.2901 0.1579 0.1507 0.1575 0.1504 0.7257 0.7424 0.3353 0.3160 0.3369 0.5972 0.6290 0.5380 0.5842 0.6082 0.8494 0.6334 1.1809 1.2950 0.8397 0.7312 1.5663 1.6240 1.6398 1.5630 1.2047 1.3848 0.6587 0.7716 1.5876 1.2284 0.5151 1.4092 0.6231 1.2775 3.0376 4.1044 1.6290 0.9556 1.1422 0.6709 8.2900 7.0378 0.7874 1.0334 1.7055 0.7658 0.7754 1.6122 1.6625 0.8018 0.7966 1.5490 1.1658 0.8376 0.8399 0.9908 1.0060 1.1568 1.2054 0.9831 1.9239 2.0926 1.4684 2.4396 2.2191 1.3824 2.3711 1.3949 1.4647 2.9118 2.5528 3.0278 2.7003 2.5410 4.4365 4.1395 2.6087 2.8424 2.8680 8.4522 8.5379 8.3493 8.2517 8.8090 8.8865 5.8161 6.2869 6.2929 6.3057 6.3397 6.3548 6.4324 6.4216 6.4756 6.4856 6.4963 6.5519 6.5547 7.4660 7.4710 1.0980 1.3847 0.2611 0.5826 0.0360 1.8138 5.1692 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