Gaussian 09 GINC-KIMIK2073 CBGUSER 000297976 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.2725999999997 0 1 AuxInfo=1/0/N:25,13,20,19,16,15,22,23,17,18,14,11,21,10,9,8,12,7,24,6,4,5,2,3,1/E:(7,8)(9,10)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42SO1O1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s8;s1;s7;s9;s6;s11s12;s8;s9;s10;s10;s15;s16s19;;s17s21;s18s21;s4s5s12;s21;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28069.inp" -scrdir="/scratch/" chk=000297976.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 14 12 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 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 23 25 25 25 2 3 6 10 24 42 24 7 13 8 11 9 15 12 16 17 18 14 26 14 24 27 28 29 30 19 31 20 32 22 33 23 34 20 35 36 22 23 25 37 38 39 40 41 1.4479 1.4443 1.7506 1.7133 1.3891 0.9936 1.2129 1.4217 1.4865 1.446 1.3923 1.4252 1.4311 1.4392 1.4304 1.4019 1.4013 1.4059 1.0882 1.3871 1.4682 1.1072 1.1031 1.103 1.0971 1.3722 1.099 1.372 1.0972 1.3929 1.0978 1.3934 1.0961 1.4222 1.0891 1.0904 1.407 1.4067 1.4904 1.0894 1.0886 1.0984 1.102 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 24 1 1 7 6 6 8 7 7 9 8 8 12 1 1 17 7 7 14 9 9 14 6 6 6 27 27 28 11 11 12 8 8 19 9 9 20 10 10 22 10 10 23 15 15 20 16 16 19 22 22 23 17 17 21 18 18 21 4 4 5 21 21 21 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 3 6 10 6 10 10 42 7 13 13 8 11 11 9 15 15 12 16 16 17 18 18 14 26 26 14 24 24 27 28 29 28 29 29 12 30 30 19 31 31 20 32 32 22 33 33 23 34 34 20 35 35 19 36 36 23 25 25 21 37 37 21 38 38 5 12 12 39 40 41 40 41 41 119.5524 104.3043 110.4412 106.7631 110.2469 104.1735 111.737 123.0164 115.2963 117.0336 119.7188 120.4184 119.8628 119.0242 122.2929 118.6145 119.2353 118.7351 122.0165 120.4871 119.9004 119.6001 120.4392 120.9803 118.562 119.8711 121.0182 119.1073 109.2334 112.8732 110.6728 107.5689 107.3647 108.9339 121.2357 118.836 119.9138 121.162 119.3971 119.4323 121.0167 118.8531 120.129 120.3083 120.0298 119.6619 120.3933 119.9921 119.6125 120.0159 120.7161 119.2653 120.2686 120.7011 119.0258 119.4763 119.8235 120.7002 120.1481 119.875 119.9764 120.0639 119.8877 120.0484 117.2228 111.1271 131.6471 113.2345 111.1152 111.5759 106.8899 106.9265 106.7369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 42 42 1 1 13 13 1 1 1 7 7 7 6 6 11 11 6 6 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 12 12 1 1 18 18 1 1 17 17 7 7 26 26 9 9 24 24 9 9 14 14 8 8 31 31 9 9 32 32 10 10 33 33 10 10 34 34 15 15 35 35 23 23 25 25 22 22 25 25 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 24 24 7 7 7 7 13 13 13 13 13 13 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 7 13 7 13 7 13 17 18 17 18 17 18 5 12 8 11 8 11 27 28 29 27 28 29 9 15 9 15 14 26 14 26 12 16 12 16 19 31 19 31 14 24 14 24 20 32 20 32 22 33 22 33 23 34 23 34 12 30 12 30 11 30 11 30 4 5 4 5 20 35 20 35 19 36 19 36 21 37 21 37 21 38 21 38 16 36 16 36 17 37 17 37 18 38 18 38 39 40 41 39 40 41 -142.1738 12.8724 90.3529 -114.601 -26.3166 128.7296 -155.1547 23.56 -20.8473 157.8675 93.371 -87.9142 -0.6579 179.8933 -62.2307 117.8538 143.124 -36.7916 45.2762 -74.3386 163.2777 -158.124 82.2612 -40.1225 173.5607 -9.4907 -6.5233 170.4253 -175.5362 2.8801 4.5483 -177.0353 3.4576 -177.8331 -173.6042 5.1051 179.0548 -2.0144 -3.9846 174.9462 1.56 -179.1202 -177.1052 2.2146 -2.9316 177.4785 175.74 -3.8499 179.7922 -0.1632 1.0735 -178.8818 -179.7645 -0.2912 -1.0382 178.435 0.5961 179.2099 -177.858 0.7557 -3.6841 177.717 176.9831 -1.6159 -172.8873 7.7686 6.4377 -172.9064 0.5164 179.918 -178.4141 0.9876 -0.5592 -179.7799 179.0255 -0.1952 -0.3366 179.4068 179.619 -0.6377 0.2652 -179.8406 -179.21 0.6841 1.8035 -178.9628 -177.6068 1.6268 -0.439 179.8179 179.497 -0.2461 0.4746 -179.4193 -179.4608 0.6453 176.2824 -63.4048 55.5864 -3.7824 116.5304 -124.4784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90675 LenC2= 15723 LenP2D= 49324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00590 0.00866 0.01067 0.01155 0.01285 0.01554 0.01606 0.01666 0.01674 0.01697 0.01804 0.01834 0.01846 0.01908 0.01967 0.02003 0.02021 0.02074 0.02076 0.02080 0.02092 0.02097 0.02107 0.02115 0.02122 0.02139 0.02148 0.02175 0.02230 0.02279 0.03388 0.05047 0.06209 0.06780 0.07186 0.07315 0.07649 0.08888 0.11143 0.13315 0.14855 0.15678 0.15898 0.15946 0.15996 0.15997 0.15999 0.16000 0.16001 0.16002 0.16004 0.16007 0.16019 0.16039 0.16081 0.16262 0.16397 0.16664 0.17577 0.20754 0.21929 0.21993 0.22008 0.22656 0.22706 0.23381 0.23558 0.24630 0.24827 0.24989 0.24995 0.25023 0.25746 0.27380 0.29122 0.32765 0.32977 0.33343 0.33366 0.33430 0.33495 0.33618 0.33717 0.33883 0.33993 0.34063 0.34123 0.34153 0.34658 0.34779 0.34882 0.34936 0.34970 0.35124 0.35926 0.36288 0.38511 0.38909 0.40370 0.41035 0.41452 0.41825 0.41866 0.43735 0.44875 0.45082 0.45798 0.46382 0.46583 0.46998 0.47316 0.48488 0.48908 0.49959 0.52711 0.56073 0.60307 0.96456 0.97605 RFO step: Lambda=-7.55938627D-08. 1 2 0.00128346 0.00000055 0.00000029 0.00000005 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 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 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 3.09476 3.07420 4.05576 3.56740 2.67018 1.87930 2.38001 2.66256 2.79580 2.75622 2.67553 2.74579 2.70182 2.74684 2.71428 2.65517 2.65310 2.66423 2.06672 2.66608 2.80628 2.08081 2.09588 2.09051 2.06470 2.64180 2.06516 2.64294 2.06282 2.66487 2.06793 2.67017 2.06869 2.69442 2.06950 2.07067 2.68649 2.68290 2.86691 2.07114 2.07065 2.08389 2.09037 2.08917 2.09648 1.82864 1.87421 1.87803 1.89658 1.87962 1.87885 1.94875 1.80783 2.07562 2.05915 2.14696 2.07513 2.09562 2.10133 2.08606 2.07107 2.06195 2.14995 2.07265 2.05411 2.15600 2.10941 2.09904 2.07472 2.08506 2.13695 2.06118 1.89771 2.02029 1.86752 1.87778 1.89407 1.90349 2.12746 2.08837 2.06693 2.10862 2.07266 2.10180 2.11046 2.06851 2.10419 2.05271 2.10819 2.12215 2.05304 2.10558 2.12391 2.09299 2.09199 2.09811 2.10522 2.08668 2.09104 2.07189 2.09956 2.11173 2.11705 2.07843 2.08770 2.11563 2.08063 2.08690 2.08367 1.96041 2.23910 1.94990 1.93726 1.94039 1.88151 1.88389 1.86756 -2.25171 0.00227 1.78154 -2.24767 -0.26014 1.99384 -2.73038 0.38108 -0.43773 2.67374 1.59183 -1.57989 -0.00099 -3.13819 -1.27726 1.93212 2.90221 -0.17160 0.85432 -1.26082 2.89687 3.02825 0.91311 -1.21239 3.13390 -0.02785 -0.07261 3.04882 3.10853 -0.03750 0.03531 -3.11071 0.04906 -3.11426 -3.07255 0.04731 3.12369 -0.03376 -0.03794 3.08778 0.01170 -3.12890 -3.10700 0.03559 -0.02041 3.12807 3.09840 -0.03631 3.11359 -0.01040 0.00400 -3.11999 -3.11317 -0.00973 -0.00326 3.10018 0.02668 3.13641 -3.11054 -0.00082 -0.05042 3.12266 3.09021 -0.01989 -3.07548 0.07099 0.06710 -3.06962 0.00046 3.12734 -3.12500 0.00188 -0.01688 -3.13436 3.11769 0.00021 0.00241 -3.13934 3.12625 -0.01550 -0.00392 3.13059 -3.10693 0.02759 0.02742 -3.13835 -3.09942 0.01801 -0.00920 3.13256 3.13679 -0.00465 0.00997 -3.12452 -3.13605 0.01265 3.06486 -1.11767 0.95902 -0.07224 2.02841 -2.17808 0.00006 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00001 0.00009 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 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-0.00001 -0.00003 0.00011 0.00017 -0.00001 0.00005 -0.00007 -0.00007 0.00005 0.00005 0.00001 -0.00004 -0.00002 -0.00007 -0.00007 -0.00002 -0.00008 -0.00003 0.00024 0.00024 0.00024 0.00024 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00006 0.00007 0.00009 -0.00001 -0.00001 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00047 0.00048 0.00048 0.00052 0.00053 0.00053 0.00007 -0.00012 0.00017 -0.00011 -0.00001 0.00001 0.00003 0.00010 0.00002 -0.00005 -0.00010 0.00007 -0.00002 0.00001 -0.00005 0.00004 0.00003 0.00009 0.00000 -0.00005 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00009 -0.00008 -0.00044 -0.00002 0.00069 0.00000 0.00013 0.00014 -0.00014 -0.00002 -0.00007 0.00009 -0.00006 0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00003 0.00012 -0.00009 0.00004 -0.00005 0.00001 -0.00005 -0.00002 -0.00011 0.00005 0.00003 0.00010 -0.00003 -0.00005 0.00008 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00009 0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00006 -0.00005 0.00022 0.00022 0.00011 0.00012 -0.00118 -0.00099 -0.00121 -0.00102 -0.00137 -0.00117 0.00001 0.00006 -0.00002 0.00001 -0.00022 -0.00019 -0.00085 -0.00087 -0.00090 -0.00066 -0.00068 -0.00071 -0.00005 0.00003 -0.00008 0.00000 0.00011 0.00010 0.00014 0.00013 -0.00006 -0.00007 -0.00014 -0.00015 0.00010 0.00011 0.00018 0.00019 0.00015 0.00020 0.00016 0.00021 0.00004 0.00001 0.00002 0.00000 0.00008 0.00018 -0.00013 -0.00003 -0.00004 -0.00003 0.00016 0.00017 -0.00005 -0.00012 -0.00004 -0.00011 -0.00009 -0.00003 -0.00015 -0.00008 0.00008 0.00013 0.00013 0.00018 -0.00008 -0.00004 -0.00009 -0.00005 0.00006 0.00005 0.00009 0.00008 0.00004 0.00002 -0.00006 -0.00008 -0.00011 -0.00009 -0.00011 -0.00010 -0.00004 -0.00003 -0.00008 -0.00007 0.00001 0.00003 0.00005 0.00006 0.00003 0.00001 -0.00001 -0.00003 0.00059 0.00062 0.00061 0.00063 0.00066 0.00065 3.09483 3.07407 4.05592 3.56729 2.67018 1.87931 2.38004 2.66266 2.79583 2.75617 2.67542 2.74586 2.70180 2.74685 2.71423 2.65520 2.65313 2.66431 2.06672 2.66604 2.80632 2.08082 2.09584 2.09050 2.06469 2.64183 2.06516 2.64298 2.06282 2.66486 2.06793 2.67015 2.06869 2.69437 2.06950 2.07067 2.68648 2.68290 2.86693 2.07114 2.07065 2.08388 2.09036 2.08917 2.09651 1.82855 1.87413 1.87759 1.89656 1.88032 1.87885 1.94887 1.80798 2.07548 2.05913 2.14689 2.07522 2.09556 2.10140 2.08605 2.07105 2.06196 2.14996 2.07271 2.05409 2.15597 2.10939 2.09916 2.07463 2.08510 2.13690 2.06118 1.89767 2.02027 1.86741 1.87783 1.89410 1.90359 2.12742 2.08832 2.06701 2.10861 2.07263 2.10183 2.11046 2.06853 2.10417 2.05271 2.10823 2.12210 2.05306 2.10549 2.12398 2.09300 2.09197 2.09812 2.10522 2.08666 2.09105 2.07188 2.09958 2.11172 2.11707 2.07842 2.08770 2.11564 2.08063 2.08690 2.08367 1.96042 2.23909 1.94987 1.93726 1.94036 1.88155 1.88390 1.86757 -2.25177 0.00222 1.78176 -2.24744 -0.26003 1.99396 -2.73156 0.38010 -0.43894 2.67272 1.59047 -1.58106 -0.00098 -3.13813 -1.27728 1.93213 2.90198 -0.17179 0.85347 -1.26169 2.89597 3.02760 0.91243 -1.21310 3.13385 -0.02782 -0.07270 3.04882 3.10863 -0.03740 0.03545 -3.11058 0.04900 -3.11434 -3.07269 0.04715 3.12379 -0.03366 -0.03777 3.08797 0.01184 -3.12870 -3.10684 0.03581 -0.02037 3.12808 3.09843 -0.03631 3.11367 -0.01022 0.00387 -3.12002 -3.11321 -0.00976 -0.00310 3.10035 0.02663 3.13629 -3.11059 -0.00093 -0.05052 3.12263 3.09007 -0.01997 -3.07540 0.07111 0.06723 -3.06944 0.00038 3.12730 -3.12509 0.00183 -0.01682 -3.13431 3.11778 0.00028 0.00245 -3.13931 3.12619 -0.01557 -0.00403 3.13050 -3.10704 0.02749 0.02737 -3.13838 -3.09949 0.01794 -0.00919 3.13258 3.13684 -0.00458 0.00999 -3.12451 -3.13606 0.01262 3.06545 -1.11706 0.95963 -0.07161 2.02907 -2.17743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.005856 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 23 25 25 25 2 3 6 10 24 42 24 7 13 8 11 9 15 12 16 17 18 14 26 14 24 27 28 29 30 19 31 20 32 22 33 23 34 20 35 36 22 23 25 37 38 39 40 41 1.6377 1.6268 2.1462 1.8878 1.413 0.9945 1.2594 1.409 1.4795 1.4585 1.4158 1.453 1.4297 1.4536 1.4363 1.4051 1.404 1.4098 1.0937 1.4108 1.485 1.1011 1.1091 1.1063 1.0926 1.398 1.0928 1.3986 1.0916 1.4102 1.0943 1.413 1.0947 1.4258 1.0951 1.0957 1.4216 1.4197 1.5171 1.096 1.0957 1.1027 1.1062 1.1055 -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 = -0.0001|-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 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 2 2 2 3 3 6 24 1 1 7 6 6 8 7 7 9 8 8 12 1 1 17 7 7 14 9 9 14 6 6 6 27 27 28 11 11 12 8 8 19 9 9 20 10 10 22 10 10 23 15 15 20 16 16 19 22 22 23 17 17 21 18 18 21 4 4 5 21 21 21 39 39 40 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 3 6 10 6 10 10 42 7 13 13 8 11 11 9 15 15 12 16 16 17 18 18 14 26 26 14 24 24 27 28 29 28 29 29 12 30 30 19 31 31 20 32 32 22 33 33 23 34 34 20 35 35 19 36 36 23 25 25 21 37 37 21 38 38 5 12 12 39 40 41 40 41 41 120.1193 104.7733 107.3843 107.603 108.6661 107.6944 107.6501 111.6549 103.5812 118.9243 117.9806 123.0119 118.8962 120.0702 120.3976 119.5222 118.6637 118.1409 123.1829 118.7541 117.6919 123.5298 120.8606 120.2664 118.8726 119.4652 122.4381 118.0967 108.7311 115.754 107.0013 107.5889 108.5222 109.0621 121.8944 119.6547 118.4265 120.8151 118.7545 120.4242 120.9207 118.5169 120.5613 117.6116 120.7903 121.5902 117.6307 120.6409 121.691 119.9194 119.8624 120.2129 120.6201 119.558 119.8075 118.7104 120.296 120.9931 121.2981 119.0853 119.6166 121.2168 119.2114 119.5705 119.3857 112.323 128.2908 111.7209 110.9966 111.176 107.8027 107.9391 107.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 42 42 1 1 13 13 1 1 1 7 7 7 6 6 11 11 6 6 8 8 7 7 15 15 7 7 9 9 8 8 16 16 8 8 12 12 1 1 18 18 1 1 17 17 7 7 26 26 9 9 24 24 9 9 14 14 8 8 31 31 9 9 32 32 10 10 33 33 10 10 34 34 15 15 35 35 23 23 25 25 22 22 25 25 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 24 24 7 7 7 7 13 13 13 13 13 13 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 24 24 24 24 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 7 13 7 13 7 13 17 18 17 18 17 18 5 12 8 11 8 11 27 28 29 27 28 29 9 15 9 15 14 26 14 26 12 16 12 16 19 31 19 31 14 24 14 24 20 32 20 32 22 33 22 33 23 34 23 34 12 30 12 30 11 30 11 30 4 5 4 5 20 35 20 35 19 36 19 36 21 37 21 37 21 38 21 38 16 36 16 36 17 37 17 37 18 38 18 38 39 40 41 39 40 -129.0136 0.1299 102.0748 -128.7818 -14.9047 114.2388 -156.4393 21.8345 -25.0799 153.194 91.2052 -90.5209 -0.0566 -179.8051 -73.1813 110.7025 166.2841 -9.8321 48.949 -72.2399 165.9782 173.5061 52.3172 -69.4648 179.5593 -1.5955 -4.1605 174.6848 178.1054 -2.1485 2.023 -178.2308 2.8111 -178.4341 -176.0443 2.7105 178.9744 -1.9345 -2.1741 176.917 0.6701 -179.2727 -178.018 2.0392 -1.1692 179.2252 177.5254 -2.0803 178.3956 -0.5959 0.2292 -178.7623 -178.3712 -0.5576 -0.1866 177.627 1.5286 179.7028 -178.221 -0.0468 -2.8891 178.9151 177.0562 -1.1396 -176.2121 4.0671 3.8443 -175.8764 0.0264 179.1837 -179.0496 0.1077 -0.9672 -179.5857 178.6304 0.0119 0.1382 -179.8708 179.1211 -0.8879 -0.2247 179.3698 -178.0139 1.5806 1.5709 -179.8141 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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 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 0 338.2725999999997 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4.696116 3.464607 2.179845 6.012685 4.945858 2.765320 7.170117 4.164351 3.927238 1.091596 5.223602 6.782754 3.446259 2.167979 6.136783 5.296293 6.823129 2.678709 6.701331 6.020180 8.009638 7.453211 7.287309 4.866176 5.019710 0.000000 2.960988 4.433929 2.728789 7.034924 6.238744 4.017700 3.840291 3.254778 3.887423 2.178491 4.855658 4.902389 5.312350 5.303841 2.902210 4.101162 1.094304 3.459031 3.214184 3.799372 3.466684 2.191549 3.930567 5.958509 4.739558 5.593343 5.598366 5.589095 6.101881 6.263949 3.105643 4.939147 0.000000 2.931466 2.622598 4.388331 7.239815 7.802383 3.985277 4.182959 5.047345 5.789539 2.176256 4.276281 5.811457 4.061297 5.134338 5.643051 6.870749 3.458318 1.094703 6.735579 7.274140 3.467280 3.929319 2.195476 6.929081 4.750097 4.111265 4.286240 3.447967 5.076978 5.577657 5.511383 7.580645 4.349711 0.000000 5.039311 6.624037 4.127216 7.676666 6.344537 4.873556 4.667668 3.449792 3.957746 5.346249 5.903530 5.409197 6.297334 6.195899 2.162929 3.442731 4.610294 6.695737 1.095133 2.191757 6.847807 5.522897 7.336004 6.359338 7.953068 6.834829 6.593714 7.055826 6.576692 7.270000 2.496686 4.348322 3.610570 7.384005 0.000000 6.574980 8.204923 6.081944 6.487711 4.615653 6.178153 5.395688 3.937314 3.455863 6.251730 6.210660 4.698945 7.617175 5.917589 3.434138 2.160711 5.246199 7.384592 2.187897 1.095749 6.837156 5.606573 7.624301 5.078993 7.570261 7.288890 8.197297 8.166189 7.814461 6.840883 4.342775 2.494187 4.494274 8.232872 2.521657 0.000000 5.010230 6.190948 5.138690 6.818023 5.873371 5.996006 5.420980 4.806251 4.719319 3.403256 5.942503 5.317821 7.165262 5.902465 4.914734 4.682625 2.166212 3.931252 4.897235 4.763215 2.182257 1.095998 3.439266 5.849469 2.751865 6.681524 7.610189 7.137234 7.959304 6.614784 5.437013 5.044255 2.516378 5.025214 5.409102 5.178674 0.000000 4.997708 5.061607 6.186967 7.020225 7.504835 5.976005 5.667804 6.160834 6.373315 3.405144 5.476351 6.159566 6.296606 5.745020 6.896972 7.227901 3.932218 2.169887 7.681102 7.817489 2.179836 3.438984 1.095740 6.827299 2.763647 5.498863 6.708511 5.623050 7.205339 5.962319 7.092849 7.643203 5.026185 2.523096 8.410687 8.621903 4.347102 0.000000 6.693321 7.119934 7.549853 7.276375 7.321640 7.664560 7.080805 7.137239 6.949802 4.839129 6.917015 6.754116 8.279097 6.769416 7.801252 7.415770 4.647335 4.074994 8.212219 8.013866 2.180811 3.470724 2.664473 7.002679 1.102747 7.203183 8.775738 7.726285 9.131211 6.951819 8.230546 7.559058 5.620436 4.777596 8.917640 8.581498 3.822065 2.410479 0.000000 6.684470 7.486858 7.359411 6.235853 5.868981 7.387243 6.571664 6.306885 5.846021 4.821917 6.469023 5.718231 8.244329 6.071079 6.956906 6.068494 4.221111 4.486386 7.140880 6.704298 2.174360 2.895427 3.263708 5.773489 1.106175 6.997681 8.861622 7.853397 8.990456 6.338188 7.578621 6.062988 5.004918 5.399701 7.880672 7.158913 2.858814 3.495768 1.784818 0.000000 6.678903 7.362357 7.161160 7.868243 7.381590 7.855256 7.309216 7.059627 6.880650 4.827065 7.452011 7.018967 8.713669 7.325467 7.436582 7.043597 4.184292 4.527113 7.592582 7.384022 2.176132 2.837591 3.314389 7.292198 1.105539 7.932362 9.138450 8.365414 9.595966 7.720018 7.883814 7.199751 4.942553 5.446038 8.145961 7.785745 2.748963 3.572075 1.785852 1.777942 0.000000 8.505524 9.475333 9.372839 0.994482 2.337324 7.367911 5.983036 5.747692 4.515972 7.621094 5.085936 3.252814 7.983193 3.678241 6.993741 4.936371 7.422531 7.617324 7.241437 6.328637 7.142405 7.172903 7.372518 1.959002 7.325074 5.656628 9.059964 7.747934 7.914601 3.213608 7.911589 4.380354 7.746301 8.088612 8.305918 6.865349 7.299236 7.651801 7.648856 6.513812 8.216319 0.000000 0.2540675 0.1739994 0.1484718 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= 279 279 280 281 281 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17766 NPrTT= 90675 LenC2= 15624 LenP2D= 48665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.13D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 279 279 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1485.50773865900 -1485.37512241635 0.132616242649 -1485.92892877235 -0.553806355997 -1486.05125398468 -0.122325212329 -1486.20976024420 -0.158506259517 -1486.23257306635 -0.022812822160 -1486.23505667931 -0.002483612951 -1486.23556656932 -0.000509890010 -1486.23560754185 -0.000040972533 -1486.23561317700 -0.000005635156 -1486.23546319029 0.000149986715 -1486.23546679803 -0.000003607739 -1486.23546499943 0.000001798598 -1486.23546727566 -0.000002276232 -1486.23546731163 -0.000000035963 -1486.23546731423 -0.000000002601 -1486.23546731432 -0.000000000096 -1486.23546731435 -0.000000000025 -1486.23546731436 -0.000000000010 -1486.23546731 19 1.482169470303e+03 -8.328718037123e+03 2.937767555902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.58868147e-01 -1.74217347e+00 -3.08038209e-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 16 8 8 8 8 7 6 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 1 1 0.051696720 -0.099254985 -0.019959716 -0.133251404 0.062959741 -0.112110244 0.061597602 0.112846742 0.134411002 -0.005311942 -0.010318296 -0.028939155 0.031855066 -0.015609519 0.064296053 0.041562834 -0.011156667 -0.041374836 -0.003710863 0.009629387 0.012309709 -0.003347230 0.008824064 -0.003931631 0.005096128 -0.011052634 0.003774657 -0.019354082 -0.058015342 0.028250905 -0.000357590 -0.003754699 -0.006184995 0.005514291 0.000296052 0.011152537 -0.006458868 0.008202625 0.001102734 -0.004413675 -0.003853470 -0.016762212 -0.012490666 0.013031556 -0.015392238 0.006192533 -0.019003789 -0.004143715 0.013151625 0.012246660 0.008329686 -0.004571865 0.007998690 -0.017373470 0.009088500 0.000042051 0.013710792 0.000519990 0.012043475 0.013097365 -0.002338242 -0.004821562 0.000959336 -0.000532367 -0.000866737 0.000336456 -0.000566060 -0.001537401 0.001348472 -0.021062425 0.005905096 -0.045277469 -0.003808608 -0.013022137 0.005768293 -0.003355641 0.001459961 -0.002387319 -0.000252387 -0.003192235 -0.000166295 -0.002196675 -0.000785962 -0.002443183 0.001367379 -0.002247312 0.005024731 0.000696084 0.001255261 0.003773917 0.001530381 -0.005032483 0.000097514 -0.001924904 0.003373113 -0.001599303 -0.001816908 0.000139607 -0.001549815 0.000399419 0.001582385 0.000091759 0.000082851 0.004200746 0.001379506 0.002402923 -0.001476621 0.002647439 0.001405472 -0.000879188 0.003418155 -0.002893190 -0.002387173 -0.001706229 -0.002162453 -0.000025287 -0.002987781 0.002603656 -0.001713382 0.000835257 -0.000370734 0.000568426 0.003454996 -0.000214679 0.003401244 0.004718336 0.134411002 0.028568626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.32144624645 -1486.32146166156 -0.000015415107 -1486.32145614769 0.000005513872 -1486.32146179600 -0.000005648313 -1486.32146201381 -0.000000217813 -1486.32146202555 -0.000000011739 -1486.32146203706 -0.000000011506 -1486.32146203768 -0.000000000624 -1486.32146203774 -0.000000000058 -1486.32146203770 0.000000000037 -1486.32146203776 -0.000000000061 -1486.32146204 11 1.479956680553e+03 -8.185800082442e+03 2.868167286760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 0.74111 1.22725 0.97923 1.00392 1.15097 0.61206 1.79696 1.79645 1.79628 0.20981 0.20934 0.20913 0.69006 0.69140 0.69043 0.47020 0.43267 0.37620 1.13287 0.85889 0.98160 1.01760 0.97324 1.22475 1.05566 0.36933 0.50013 0.40100 1.13287 0.85889 0.98222 1.01890 1.17510 1.10244 0.97761 0.46651 0.42591 0.36571 1.13236 0.85939 0.95187 0.89359 1.24501 1.03347 1.16641 0.49066 0.26992 0.40628 1.13253 0.85916 0.97310 0.86484 1.03770 1.24219 1.09695 0.35090 0.41663 0.29402 1.15985 0.83023 0.86535 0.86994 0.87755 1.06176 0.92335 0.28930 0.24106 0.12990 1.17440 0.81383 0.76438 0.39030 0.80414 0.84614 0.91440 0.12493 -0.00515 0.05516 1.17434 0.81371 0.75044 0.48022 0.80821 0.90842 0.88816 0.09739 -0.18814 0.00441 1.17436 0.81371 0.75087 0.50437 0.81332 0.88771 0.89459 0.10114 -0.16728 -0.04475 1.17445 0.81386 0.74766 0.59863 0.87492 0.79596 0.89812 0.15179 0.00435 0.02438 1.17433 0.81398 0.74849 0.55960 0.82075 0.88679 0.92079 0.21858 0.02102 0.16377 1.17430 0.81385 0.74855 0.48469 0.83404 0.87305 0.90719 0.16400 -0.04946 -0.03850 1.17424 0.81431 0.73462 0.71511 0.94365 0.95819 0.79077 0.21630 0.22536 0.09857 1.17439 0.81392 0.75332 0.60048 0.78071 0.92352 0.90359 0.16640 0.12257 0.13348 1.17437 0.81394 0.75373 0.56328 0.80118 0.93653 0.88089 0.19853 0.16546 0.09650 1.17437 0.81395 0.75215 0.58552 0.79657 0.95002 0.87066 0.20741 0.16578 0.08230 1.17439 0.81399 0.75820 0.53493 0.83449 0.90286 0.87520 0.19052 0.06577 0.05740 1.17439 0.81403 0.75546 0.54574 0.81909 0.88114 0.91205 0.13340 0.00885 0.20865 1.17441 0.81411 0.75444 0.54650 0.79209 0.91557 0.89827 0.16231 0.09436 0.11417 1.17442 0.81409 0.75512 0.54464 0.79570 0.90083 0.90545 0.21106 -0.01746 0.16473 1.17447 0.81404 0.76340 0.38934 0.80798 0.87575 0.87419 0.02310 -0.06766 -0.11039 1.17439 0.81404 0.75251 0.56410 0.82758 0.87986 0.90395 0.15242 0.06828 0.20727 1.17440 0.81405 0.75387 0.55412 0.83963 0.88523 0.88269 0.22701 0.15545 0.11054 1.17464 0.81379 0.80207 0.25713 0.77233 0.87328 0.79154 0.17109 0.14049 0.09497 1.17418 0.81433 0.72329 0.73510 0.92787 0.88020 0.92792 0.23019 0.15743 0.22863 0.51532 0.24462 0.50637 0.21661 0.51047 0.27257 0.50443 0.24424 0.51099 0.20690 0.50833 0.17826 0.50739 0.18612 0.50693 0.20009 0.50755 0.21098 0.51517 0.24296 0.51549 0.25160 0.51360 0.24081 0.51453 0.24087 0.51073 0.26096 0.50592 0.25200 0.50674 0.25548 0.47210 0.14316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N C 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 H H 0.916515 -0.515071 -0.506149 -0.448956 -0.268016 -0.248289 0.117459 0.262833 0.271958 -0.084120 -0.328118 0.088285 -0.671124 -0.372378 -0.384411 -0.398726 -0.207750 -0.252810 -0.266223 -0.248577 0.455788 -0.344391 -0.396984 0.108690 -0.799137 0.240055 0.277026 0.216958 0.251329 0.282113 0.313403 0.306498 0.292977 0.281475 0.241873 0.232911 0.245598 0.244601 0.228303 0.242073 0.237773 0.384736 0.00000 -2.49850642e-01 -2.06853581e+00 -3.06244224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6351 -5.2577 -0.7784 5.3528 -157.3949 -160.8779 -136.3205 20.1599 -1.9357 0.5755 -5.8638 -9.3468 15.2106 20.1599 -1.9357 0.5755 87.6973 -173.2135 57.0622 74.8153 -81.2234 33.2651 40.2313 -13.0547 -2.6219 24.8449 -4770.4087 -3943.1679 -2137.6021 714.4261 77.6190 561.1785 312.1812 140.4211 146.5237 -1481.0713 -1133.9651 -1005.9863 168.1306 -99.4016 223.3309 0 -1486.321462 2.429E-9 1.998E-5 -4.3596198,-6.9490918,11.3087116,14.9884017,-1.4391337,0.4279035 C01 [X(C19H17N1O4S1)] -0.2498506 -2.0685358 -0.3062442 @ 0.000044250 -0.000014285 0.000103045 -0.000026014 0.000011481 -0.000056996 -0.000009298 -0.000048714 -0.000056440 0.000012753 0.000005400 0.000003935 0.000017686 -0.000015270 0.000030661 0.000006406 -0.000001844 0.000014402 0.000032292 0.000007275 0.000009954 -0.000023069 0.000050272 -0.000007820 0.000020597 -0.000028073 0.000025392 -0.000027020 0.000031219 0.000011429 -0.000017176 0.000051671 0.000003261 -0.000008370 0.000018436 -0.000009613 0.000017407 -0.000013288 0.000003478 0.000027552 -0.000026006 0.000005748 -0.000010593 -0.000018027 0.000003587 -0.000012569 -0.000009906 -0.000023163 0.000017768 -0.000011892 -0.000012976 -0.000017661 -0.000008557 -0.000003729 0.000006345 -0.000022402 0.000022629 -0.000013542 0.000022965 0.000021053 0.000004939 0.000001613 -0.000011586 -0.000005442 -0.000009703 -0.000010110 -0.000003946 0.000002524 -0.000010497 -0.000018203 0.000019468 -0.000026374 -0.000007556 -0.000020793 -0.000017563 0.000007406 0.000009530 -0.000002999 0.000007544 0.000012599 0.000010776 0.000015531 0.000007398 0.000011832 0.000009887 0.000012637 0.000016303 0.000005701 0.000013983 -0.000001834 -0.000013042 0.000008028 0.000008454 -0.000004967 -0.000004087 0.000010978 -0.000011098 -0.000009240 0.000005220 0.000010012 0.000006559 -0.000011243 -0.000011665 -0.000004253 0.000014387 -0.000008231 -0.000008655 0.000009480 -0.000008295 -0.000009618 -0.000008581 0.000001736 0.000000091 -0.000016113 0.000002424 -0.000004263 -0.000021967 -0.000005617 -0.000002043 -0.000013009 -0.000011709 -0.000008002 -0.000022061 0.000006850 0.000005771 -0.000001331 338.2725999999997 AuxInfo=1/0/N:13,20,19,16,15,14,11,9,8,12,7,24,6,4,5;25,22,23,17,18,21,10,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3O1O1OO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s7;s8;s1;s7;s9;s6;s11s12;s8;s9;s10;s10;s15;s16s19;;s17s21;s18s21;s4s5s12;s21;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000297976 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:13,20,19,16,15,14,11,9,8,12,7,24,6,4,5;25,22,23,17,18,21,10,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3O1O1OO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s7;s8;s1;s7;s9;s6;s11s12;s8;s9;s10;s10;s15;s16s19;;s17s21;s18s21;s4s5s12;s21;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29114.inp" -scrdir="/scratch/" chk=000297976-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 14 12 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 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000066 0.100875 0.026582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.086390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.3546330898 292 680 292 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2725999999997 AuxInfo=1/0/N:13,20,19,16,15,14,11,9,8,12,7,24,6,4,5;25,22,23,17,18,21,10,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3O1O1OO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s7;s8;s1;s7;s9;s6;s11s12;s8;s9;s10;s10;s15;s16s19;;s17s21;s18s21;s4s5s12;s21;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637675 0.000000 1.626795 2.828817 0.000000 7.591076 8.533391 8.504209 0.000000 7.600933 8.873878 8.111581 2.308509 0.000000 2.146214 3.013424 3.060142 6.401391 6.658016 0.000000 2.970386 4.042613 3.865560 5.028534 5.269785 1.408968 0.000000 3.532125 4.949065 3.907133 4.900426 4.497549 2.457806 1.458528 0.000000 4.796290 6.186821 5.199511 3.776414 3.055418 3.790445 2.522359 1.453009 0.000000 1.887787 2.844841 2.859370 6.797514 6.727279 3.260807 3.300702 3.590485 4.396661 0.000000 3.987186 4.729513 5.139411 4.094382 4.919186 2.482619 1.415827 2.475402 2.872224 3.970173 0.000000 5.464676 6.622477 6.202049 2.407459 2.471710 4.290117 2.881752 2.500049 1.453566 4.896731 2.465761 0.000000 2.878599 2.914859 4.022424 6.989899 7.650834 1.479476 2.488056 3.803426 5.000997 4.103081 2.905664 5.190347 0.000000 5.119329 5.989852 6.156673 2.688251 3.683000 3.763957 2.457649 2.844927 2.474024 4.713989 1.409848 1.410832 4.310304 0.000000 3.472534 5.033431 3.216403 6.206765 5.448827 2.843254 2.506353 1.429743 2.490532 3.861904 3.783664 3.806598 4.298677 4.272653 0.000000 5.690191 7.211892 5.747084 4.429360 2.903021 4.935830 3.818415 2.478494 1.436335 5.207090 4.307734 2.541906 6.258927 3.809434 2.835676 0.000000 2.844264 4.099998 3.157047 6.700571 6.175746 4.018298 3.769397 3.491409 4.029367 1.405054 4.540878 4.754147 5.146839 4.977040 3.551615 4.479579 0.000000 2.828109 3.091773 4.087790 6.813351 7.106698 3.995591 3.964450 4.538652 5.160329 1.403962 4.187265 5.295648 4.447709 4.864836 5.089252 6.105377 2.474783 0.000000 4.633658 6.247677 4.067733 6.592365 5.346628 4.240820 3.789636 2.458924 2.862961 4.765970 4.933415 4.314922 5.695211 5.130574 1.397979 2.453653 4.069313 6.037646 0.000000 5.619934 7.233197 5.278688 5.823068 4.226117 5.111206 4.299985 2.841578 2.466491 5.357492 5.140027 3.813368 6.541815 4.938846 2.444533 1.398583 4.490343 6.480298 1.425825 0.000000 4.687510 5.393221 5.429878 6.577643 6.380451 5.741261 5.243324 5.207051 5.256007 2.800084 5.399630 5.390411 6.546367 5.481210 5.718446 5.755046 2.468313 2.468110 6.179249 6.179394 0.000000 4.151712 5.216568 4.540229 6.581930 5.985019 5.222366 4.739355 4.391950 4.512787 2.408207 5.218565 5.008355 6.279726 5.347311 4.640694 4.804765 1.410189 2.835261 4.935084 4.995858 1.421627 0.000000 4.143422 4.480342 5.224722 6.696261 6.931410 5.207957 4.896629 5.255382 5.536277 2.409917 4.920229 5.520549 5.730836 5.246233 5.889430 6.332544 2.836526 1.412991 6.635416 6.822130 1.419728 2.444541 0.000000 6.863646 8.011985 7.568911 1.413001 1.259444 5.773339 4.364451 3.882919 2.575616 6.082411 3.799034 1.485018 6.625080 2.483779 5.064612 3.036983 5.778696 6.355161 5.288616 4.435086 5.995079 5.727011 6.302455 0.000000 6.204583 6.859031 6.896117 6.939387 6.685200 7.182737 6.557557 6.427003 6.212161 4.317158 6.552834 6.188000 7.969288 6.386861 6.986588 6.543564 3.853349 3.859869 7.280923 7.053675 1.517101 2.549244 2.556449 6.468203 0.000000 4.211579 4.569515 5.549553 4.671085 5.831676 2.745208 2.182099 3.474596 3.965538 4.342512 1.093662 3.441755 2.576138 2.161670 4.679829 5.401287 5.170181 4.297919 5.914433 6.211205 5.835962 5.850031 5.107918 4.644485 6.988741 0.000000 2.836207 2.485012 3.800422 8.068120 8.638657 2.108929 3.389182 4.563972 5.872315 4.387333 3.975223 6.199082 1.101116 5.382228 4.780498 7.041913 5.490794 4.770049 6.148500 7.155147 7.006369 6.709045 6.143438 7.654240 8.474942 3.640869 0.000000 3.186967 2.914956 4.606407 6.760128 7.672769 2.201107 2.827926 4.258860 5.280979 4.021554 2.790397 5.217963 1.109090 4.149009 4.979509 6.626691 5.205437 4.006208 6.366254 7.075913 6.196208 6.172641 5.217208 6.571197 7.550267 2.141469 1.783428 0.000000 3.882750 3.993983 4.852692 6.929860 7.692179 2.090392 2.810138 4.061361 5.156853 5.079943 3.034633 5.255806 1.106250 4.337778 4.605224 6.416529 6.016306 5.442704 5.960243 6.749102 7.428684 7.129970 6.662010 6.640968 8.811990 2.661382 1.791693 1.804240 0.000000 5.986848 6.680493 7.138187 2.252028 3.910952 4.647758 3.442559 3.937468 3.457958 5.494800 2.169266 2.156797 4.946784 1.092593 5.364766 4.692214 5.830077 5.408593 6.197028 5.911727 5.966408 6.047737 5.649335 2.653491 6.711596 2.478535 6.034363 4.603138 4.898376 0.000000 2.934604 4.410038 2.450017 7.073324 6.492351 2.465198 2.710375 2.177551 3.474524 3.829222 4.113659 4.673034 3.838982 4.892159 1.092834 3.928230 3.770667 5.097926 2.167011 3.439952 6.090114 5.046344 6.092725 6.019153 7.465083 4.829613 4.098645 4.656642 4.205394 5.967020 0.000000 6.672295 8.161086 6.788492 4.075532 2.126936 5.908326 4.696115 3.464607 2.179844 6.012684 4.945858 2.765320 7.170117 4.164351 3.927239 1.091595 5.223601 6.782754 3.446259 2.167979 6.136783 5.296293 6.823129 2.678709 6.701331 6.020180 8.009638 7.453212 7.287309 4.866176 5.019710 0.000000 2.960988 4.433929 2.728789 7.034924 6.238744 4.017700 3.840291 3.254778 3.887422 2.178490 4.855658 4.902388 5.312350 5.303840 2.902209 4.101162 1.094303 3.459030 3.214183 3.799372 3.466684 2.191549 3.930567 5.958508 4.739557 5.593343 5.598366 5.589095 6.101881 6.263949 3.105643 4.939147 0.000000 2.931466 2.622598 4.388331 7.239816 7.802384 3.985277 4.182960 5.047345 5.789539 2.176256 4.276282 5.811457 4.061297 5.134339 5.643051 6.870749 3.458318 1.094703 6.735579 7.274140 3.467280 3.929319 2.195475 6.929082 4.750097 4.111266 4.286241 3.447967 5.076978 5.577658 5.511383 7.580645 4.349710 0.000000 5.039311 6.624037 4.127216 7.676667 6.344538 4.873556 4.667668 3.449792 3.957746 5.346249 5.903529 5.409198 6.297334 6.195899 2.162929 3.442732 4.610294 6.695737 1.095133 2.191757 6.847807 5.522897 7.336005 6.359338 7.953068 6.834829 6.593714 7.055826 6.576692 7.270000 2.496685 4.348322 3.610570 7.384005 0.000000 6.574980 8.204923 6.081944 6.487711 4.615654 6.178154 5.395688 3.937314 3.455863 6.251730 6.210659 4.698945 7.617175 5.917589 3.434139 2.160711 5.246199 7.384592 2.187897 1.095749 6.837156 5.606574 7.624302 5.078992 7.570261 7.288890 8.197297 8.166190 7.814461 6.840883 4.342775 2.494187 4.494275 8.232873 2.521658 0.000000 5.010230 6.190948 5.138690 6.818024 5.873372 5.996006 5.420981 4.806251 4.719319 3.403256 5.942503 5.317821 7.165262 5.902466 4.914734 4.682626 2.166212 3.931252 4.897234 4.763215 2.182257 1.095998 3.439267 5.849470 2.751866 6.681525 7.610189 7.137235 7.959304 6.614785 5.437013 5.044256 2.516378 5.025214 5.409103 5.178674 0.000000 4.997708 5.061607 6.186967 7.020225 7.504835 5.976005 5.667805 6.160834 6.373315 3.405144 5.476352 6.159566 6.296606 5.745020 6.896972 7.227902 3.932219 2.169887 7.681102 7.817489 2.179836 3.438984 1.095740 6.827299 2.763647 5.498864 6.708511 5.623050 7.205339 5.962319 7.092849 7.643203 5.026185 2.523096 8.410687 8.621904 4.347102 0.000000 6.693322 7.119935 7.549854 7.276375 7.321640 7.664561 7.080805 7.137239 6.949802 4.839128 6.917016 6.754115 8.279098 6.769417 7.801252 7.415770 4.647335 4.074994 8.212218 8.013866 2.180811 3.470724 2.664473 7.002680 1.102746 7.203184 8.775739 7.726286 9.131211 6.951819 8.230546 7.559058 5.620436 4.777596 8.917641 8.581498 3.822065 2.410480 0.000000 6.684470 7.486858 7.359411 6.235853 5.868981 7.387243 6.571665 6.306885 5.846021 4.821916 6.469023 5.718230 8.244330 6.071080 6.956906 6.068494 4.221112 4.486385 7.140880 6.704298 2.174360 2.895428 3.263708 5.773489 1.106175 6.997682 8.861623 7.853397 8.990456 6.338189 7.578621 6.062988 5.004918 5.399701 7.880673 7.158914 2.858815 3.495768 1.784817 0.000000 6.678903 7.362357 7.161160 7.868243 7.381591 7.855257 7.309216 7.059627 6.880650 4.827065 7.452011 7.018967 8.713670 7.325467 7.436582 7.043597 4.184292 4.527113 7.592581 7.384022 2.176132 2.837591 3.314390 7.292198 1.105540 7.932362 9.138451 8.365415 9.595967 7.720019 7.883815 7.199751 4.942553 5.446039 8.145961 7.785745 2.748963 3.572076 1.785852 1.777943 0.000000 8.505524 9.475333 9.372839 0.994482 2.337323 7.367910 5.983036 5.747692 4.515972 7.621094 5.085936 3.252813 7.983194 3.678241 6.993741 4.936371 7.422531 7.617323 7.241437 6.328638 7.142404 7.172903 7.372518 1.959003 7.325073 5.656628 9.059964 7.747934 7.914601 3.213608 7.911589 4.380354 7.746300 8.088612 8.305918 6.865348 7.299237 7.651801 7.648856 6.513812 8.216319 0.000000 C19H17NO4S 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 0 338.2725999999997 AuxInfo=1/0/N:13,20,19,16,15,14,11,9,8,12,7,24,6,4,5;25,22,23,17,18,21,10,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42S3O1O1OO1N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s7;s8;s1;s7;s9;s6;s11s12;s8;s9;s10;s10;s15;s16s19;;s17s21;s18s21;s4s5s12;s21;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540675 0.1739994 0.1484718 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= 17766 NPrTT= 90675 LenC2= 15624 LenP2D= 48665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.13D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 279 279 279 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1485.54257588285 -1485.66238486280 -0.119808979954 -1483.72299196745 1.939392895358 -1485.70572244756 -1.982730480116 -1485.65108403495 0.054638412611 -1486.21144823252 -0.560364197569 -1486.26949589944 -0.058047666920 -1486.30663745048 -0.037141551042 -1486.31645745044 -0.009819999960 -1486.32051146924 -0.004054018796 -1486.32101547255 -0.000504003311 -1486.32108126574 -0.000065793192 -1486.32109102609 -0.000009760349 -1486.32141425421 -0.000323228117 -1486.32141392116 0.000000333050 -1486.32141095736 0.000002963794 -1486.32141842276 -0.000007465393 -1486.32141880671 -0.000000383951 -1486.32141884680 -0.000000040091 -1486.32141884780 -0.000000001001 -1486.32141884863 -0.000000000830 -1486.32141884881 -0.000000000179 -1486.32141884881 -0.000000000005 -1486.32141885 23 1.479957005633e+03 -8.185800257743e+03 2.868167200171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.05D+03 4.93D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.05D+03 5.96D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.56D+00 2.81D-01. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.14D-03 6.12D-03. 104 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.29D-06 9.89D-05. 16 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.46D-10 7.07D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.40D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.786 -32.188 232.503 -12.550 -6.838 267.330 1009.850 -138.428 433.557 -18.088 -31.925 708.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9341S 2018-04-21T04:49:25.000+02:00 -88.28417 -18.81180 -18.77599 -18.77447 -18.76965 -14.04635 -10.04331 -9.96702 -9.96627 -9.94572 -9.94190 -9.94133 -9.93908 -9.93809 -9.93311 -9.93277 -9.93247 -9.93099 -9.92920 -9.92695 -9.91558 -9.91437 -9.91087 -9.90885 -9.90773 -7.87639 -5.89680 -5.89456 -5.89255 -1.01824 -0.97107 -0.93585 -0.88477 -0.86332 -0.81304 -0.80232 -0.76160 -0.73739 -0.71729 -0.70646 -0.68947 -0.67292 -0.66772 -0.64027 -0.61429 -0.58076 -0.57979 -0.57421 -0.56719 -0.54410 -0.52547 -0.49243 -0.48243 -0.46785 -0.46523 -0.44938 -0.44668 -0.43819 -0.43051 -0.42844 -0.40951 -0.40638 -0.40540 -0.40306 -0.39905 -0.39389 -0.39022 -0.38855 -0.37904 -0.37043 -0.36565 -0.36321 -0.36049 -0.35878 -0.34265 -0.34168 -0.33964 -0.32742 -0.31388 -0.31078 -0.30847 -0.28636 -0.27761 -0.26144 -0.25800 -0.25642 -0.24800 -0.24628 -0.24295 -0.23867 -0.23455 -0.22546 -0.19811 -0.14503 -0.09274 -0.08018 -0.06709 -0.05508 -0.04970 -0.03069 -0.00773 0.00213 0.01690 0.03706 0.04428 0.07117 0.07640 0.07857 0.09418 0.09694 0.10199 0.11300 0.11835 0.12683 0.13109 0.13222 0.13543 0.13954 0.14513 0.14957 0.15306 0.15783 0.16393 0.16744 0.17253 0.17814 0.18004 0.18854 0.19735 0.19875 0.20364 0.20942 0.22147 0.22969 0.23276 0.24152 0.24263 0.25308 0.25742 0.26483 0.26691 0.27681 0.28203 0.28381 0.28822 0.29916 0.30138 0.31404 0.31982 0.31994 0.32139 0.32536 0.33171 0.33556 0.34263 0.34400 0.34865 0.35305 0.35757 0.36869 0.37012 0.37238 0.37585 0.38137 0.38291 0.38942 0.39661 0.39788 0.40126 0.40746 0.41079 0.41710 0.42458 0.42714 0.43885 0.44292 0.45591 0.46636 0.47206 0.47466 0.47753 0.48510 0.49495 0.49948 0.52382 0.52704 0.54612 0.56467 0.57211 0.57572 0.58547 0.58852 0.60290 0.60466 0.61128 0.61499 0.62504 0.63286 0.63644 0.64003 0.64590 0.65528 0.65942 0.67563 0.70553 0.71058 0.71991 0.73004 0.75286 0.76098 0.76402 0.76624 0.78774 0.79686 0.80358 0.81784 0.82267 0.82926 0.84806 0.85769 0.87013 0.88485 0.88629 0.91311 0.92810 0.93414 0.95796 0.96659 0.97393 0.98115 0.98636 1.00372 1.01887 1.02033 1.02960 1.04701 1.04981 1.06105 1.06831 1.08064 1.09643 1.10779 1.14002 1.16060 1.17437 1.19424 1.21426 1.22429 1.23049 1.24272 1.27903 1.29694 1.31958 1.34068 1.36020 1.42550 1.45140 1.46093 1.47265 1.51886 1.60372 1.61575 1.74910 5.09242 5.12215 5.16590 7.40736 22.24714 22.28211 22.47198 22.50060 22.51328 22.54689 22.55755 22.57887 22.59505 22.60224 22.62988 22.63663 22.66593 22.68407 22.71901 22.72225 22.75853 22.76490 22.78673 31.54286 41.40807 41.44338 41.46196 41.54841 191.64996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O N C 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 H H 0.916549 -0.515077 -0.506174 -0.448946 -0.268033 -0.248451 0.118099 0.263031 0.272023 -0.084326 -0.328647 0.088008 -0.671080 -0.372366 -0.384393 -0.398737 -0.207894 -0.252559 -0.266180 -0.248632 0.455999 -0.344408 -0.397001 0.108814 -0.799107 0.240086 0.277043 0.216917 0.251332 0.282081 0.313394 0.306497 0.293025 0.281370 0.241856 0.232913 0.245533 0.244621 0.228292 0.242044 0.237750 0.384730 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 S O O O O N C C C C C C C C C C C C C C C C C C C 0.916549 -0.515077 -0.506174 -0.064215 -0.268033 -0.248451 0.118099 0.263031 0.272023 -0.084326 -0.088561 0.088008 0.074213 -0.090285 -0.070999 -0.092239 0.085131 0.028812 -0.024323 -0.015719 0.455999 -0.098876 -0.152380 0.108814 -0.091021 0.00000 -1.14423700e+00 1.50237912e+00 -9.32669003e-01 3.41785885e+02 -3.21883234e+01 2.32503499e+02 -1.25498343e+01 -6.83773772e+00 2.67330015e+02 -25.7058 -7.7792 -5.6055 -2.5052 -0.0018 -0.0018 -0.0011 13.1955 19.6903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.4847 11.9669 19.5076 38.0079 48.9822 51.7466 60.0174 93.0851 120.4099 127.4042 144.6992 148.9719 167.1611 188.7287 193.8342 212.9336 215.2249 221.2790 268.9996 284.0819 297.3585 331.9582 342.5317 353.1918 380.1339 385.4051 406.9922 407.5854 419.8179 444.9816 467.2691 476.3824 504.3069 546.0380 551.4452 571.0226 580.3562 596.6474 609.4945 620.7488 662.4300 686.3224 700.4620 703.9415 717.7846 776.1310 784.6767 792.0092 802.1034 802.7080 823.5292 843.8272 849.8428 901.5909 911.8504 928.5506 960.0595 966.3704 979.1294 983.3851 985.2499 990.0398 993.6802 1011.6009 1038.3192 1047.7165 1049.7108 1062.2052 1065.7124 1100.2643 1121.5223 1126.7286 1157.0985 1182.6579 1185.5965 1187.0622 1208.6285 1218.5091 1252.7679 1285.4394 1297.9646 1309.4951 1354.7718 1379.7672 1386.6757 1391.3611 1400.5363 1401.1627 1414.9351 1439.2352 1442.2439 1446.3155 1468.7817 1471.2845 1474.8605 1485.7720 1517.3922 1545.0223 1574.9409 1590.4047 1592.8929 1616.1247 1625.1323 2952.5426 2983.3710 3047.0993 3062.5840 3094.3675 3105.5909 3133.6330 3136.8845 3138.5612 3153.5688 3158.4254 3161.9476 3165.2952 3175.3431 3183.5623 3185.8278 3531.6631 1.0281 4.9722 6.0137 6.8910 5.4481 6.0919 5.2896 5.0326 4.7442 4.8870 5.3200 4.1007 3.6200 2.5928 2.6789 4.0103 4.5142 7.5505 4.1077 5.3955 4.6951 5.1345 5.8147 3.9934 4.2209 6.8835 2.9365 6.0572 5.4907 4.2768 4.4150 4.1278 3.1390 2.2780 3.9301 5.2074 5.7441 4.7003 1.8254 6.9547 3.2257 5.2328 5.3679 3.3830 4.3721 5.0104 5.0429 1.4359 4.5141 8.2240 1.3438 1.2591 1.5867 1.5886 6.6528 9.3019 1.3056 6.0634 1.4416 1.4299 2.2348 1.4344 2.0583 1.3227 2.5656 2.4211 1.5892 2.7169 1.4041 2.7123 1.2936 1.5334 1.6583 1.1161 1.6787 1.1516 1.5312 3.0761 2.7879 1.9604 1.2611 2.2044 4.0648 4.3284 2.4389 3.1929 1.3261 8.0256 1.1442 1.5706 1.3935 2.3613 1.0501 2.3326 1.1053 1.0869 3.8045 5.2629 7.0708 6.8512 5.9311 5.7794 8.0045 1.0402 1.0376 1.0947 1.0973 1.0990 1.0972 1.0871 1.0892 1.0892 1.0926 1.0880 1.0955 1.0967 1.0958 1.0949 1.0955 1.0641 0.0004 0.0004 0.0013 0.0059 0.0077 0.0096 0.0112 0.0257 0.0405 0.0467 0.0656 0.0536 0.0596 0.0544 0.0593 0.1071 0.1232 0.2178 0.1751 0.2566 0.2446 0.3334 0.4020 0.2935 0.3594 0.6024 0.2866 0.5929 0.5702 0.4989 0.5680 0.5519 0.4704 0.4002 0.7041 1.0004 1.1399 0.9858 0.3995 1.5789 0.8340 1.4523 1.5517 0.9877 1.3272 1.7783 1.8294 0.5307 1.7111 3.1221 0.5369 0.5282 0.6752 0.7608 3.2591 4.7253 0.7090 3.3362 0.8143 0.8147 1.2781 0.8283 1.1974 0.7975 1.6297 1.5659 1.0317 1.8061 0.9396 1.9345 0.9587 1.1469 1.3082 0.9198 1.3903 0.9561 1.3179 2.6909 2.5779 1.9085 1.2518 2.2272 4.3956 4.8550 2.7631 3.6418 1.5325 9.2833 1.3496 1.9169 1.7077 2.9102 1.3347 2.9750 1.4166 1.4137 5.1612 7.4020 10.3335 10.2101 8.8666 8.8936 12.4556 5.3426 5.4415 5.9886 6.0639 6.1999 6.2351 6.2896 6.3147 6.3213 6.4023 6.3947 6.4532 6.4736 6.5097 6.5378 6.5512 7.8199 0.3655 1.2649 0.4779 0.5183 0.1311 1.0138 1.7251 0.2034 0.7668 1.1982 3.3255 6.0474 2.4198 4.7221 2.8735 0.3178 12.1047 10.9819 3.7052 6.0353 3.3065 2.0630 1.0543 15.1960 9.5956 4.8612 1.4177 18.1593 67.3334 5.9629 8.9421 2.5041 85.6355 35.3796 26.6140 20.3139 10.6681 26.7533 99.6214 0.5136 2.9654 21.8328 0.1002 1.1248 11.7006 6.7969 2.8047 104.1660 64.7758 86.4325 27.4838 0.5863 14.3046 5.9797 38.5084 59.9851 0.2580 106.6545 0.1231 2.4530 2.8120 2.2222 6.7171 1.9423 6.0268 19.6945 9.7887 398.2224 28.1439 17.8697 6.9467 11.2717 38.0848 8.9783 24.5286 12.6721 14.2770 5.3761 0.5990 37.4456 2.3090 89.9725 3.7270 3.9219 8.5434 8.6448 16.8030 8.0101 11.4113 44.9843 22.1294 6.7207 14.2427 18.0923 14.1178 12.1044 64.0778 70.4276 15.5593 3.2929 14.4030 84.7363 249.9838 32.7980 20.3782 13.2138 13.7156 16.2811 1.4340 10.8501 9.4233 6.1157 16.6889 5.2236 1.4333 9.9542 5.0324 2.2868 12.0110 70.4016 16 8 8 8 8 7 6 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 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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