Gaussian 09 GINC-KIMIK2069 CBGUSER 000237527 EM64L-G09RevD.01 9-Jan-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 274.2303999999998 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7122.inp" -scrdir="/scratch/" chk=000237527.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 000237527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 14 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 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 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 2 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 (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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 6 7 19 11 19 31 8 21 22 9 10 14 15 12 23 13 24 12 13 25 26 16 27 17 28 18 29 18 30 32 20 33 34 35 1.4514 1.4543 1.7774 1.732 1.2106 1.4233 1.4244 1.0237 1.4967 1.1115 1.1092 1.3992 1.3991 1.405 1.4032 1.3924 1.097 1.3917 1.0977 1.4079 1.4155 1.0963 1.0866 1.3957 1.095 1.3983 1.0874 1.3995 1.0894 1.3975 1.0888 1.0877 1.501 1.0989 1.1049 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 11 11 19 1 1 1 8 8 21 1 1 9 6 6 14 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 4 4 5 19 19 19 33 33 34 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 7 6 7 7 19 31 31 8 21 22 21 22 22 9 10 10 14 15 15 12 23 23 13 24 24 12 13 13 11 25 25 11 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 32 32 5 20 20 33 34 35 34 35 35 120.1488 108.9159 107.964 107.6594 108.5096 102.175 126.2837 115.7068 118.0078 111.2498 111.0733 110.9073 108.7866 110.6511 103.9249 120.3908 119.8726 119.6931 120.0894 120.1766 119.7228 120.766 119.9968 119.2339 120.6614 119.8222 119.5137 122.5832 117.2197 120.1963 119.3446 120.1847 120.4677 119.307 119.731 120.9587 119.9459 120.1366 119.8984 119.9511 120.3645 119.6816 120.3262 119.6812 119.9919 120.293 119.7108 119.9958 119.7597 120.077 120.1622 122.179 124.4274 113.3932 112.6897 109.7208 112.8255 106.5622 108.0564 106.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 19 19 31 31 11 11 31 31 1 1 21 21 22 22 1 1 10 10 1 1 9 9 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 5 5 13 13 5 5 12 12 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 30 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 19 19 19 19 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 12 13 12 13 4 20 4 20 14 15 14 15 14 15 12 23 12 23 13 24 13 24 16 27 16 27 17 28 17 28 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 18 29 18 29 18 30 18 30 17 32 17 32 16 32 16 32 33 34 35 33 34 35 65.6832 -172.9747 -57.9331 -66.097 55.2452 170.2868 179.7286 -58.9292 56.1124 -159.103 18.4906 -27.3951 150.1985 86.1516 -96.2548 -2.4319 177.9044 177.0759 -2.5877 -1.2041 179.004 179.2982 -0.4937 61.3002 -119.9212 -61.3687 117.4098 -174.9377 3.8408 179.713 0.382 2.1151 -177.2159 -179.5504 -0.1539 -1.9399 177.4567 178.5635 -3.0255 -0.2207 178.1904 -178.5533 2.0577 0.2298 -179.1592 -1.0779 179.5464 178.2581 -1.1175 0.7373 -179.9166 -178.6611 0.6851 -179.7919 -0.418 -0.138 179.2359 179.9786 0.6407 0.3065 -179.0313 -0.0701 179.6229 -178.485 1.208 0.0519 -179.7357 179.445 -0.3425 0.3516 179.9551 -179.3405 0.2631 -0.3423 -179.9455 179.4447 -0.1585 118.5735 0.0127 -118.7111 -61.6401 179.7991 61.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9766 LenP2D= 30719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.05D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00432 0.00675 0.01083 0.01371 0.01373 0.01386 0.01563 0.01785 0.01866 0.01969 0.02045 0.02048 0.02074 0.02086 0.02099 0.02107 0.02111 0.02117 0.02118 0.02126 0.02129 0.02144 0.02160 0.02171 0.03771 0.04802 0.05055 0.07111 0.07433 0.07954 0.08390 0.09196 0.11806 0.12490 0.14439 0.15098 0.15941 0.15981 0.15997 0.16000 0.16000 0.16000 0.16003 0.16010 0.16012 0.16028 0.16054 0.16435 0.16991 0.21123 0.21960 0.22003 0.22028 0.23014 0.23180 0.23594 0.23952 0.24577 0.24927 0.24979 0.25036 0.25276 0.27847 0.31904 0.32444 0.32717 0.33118 0.33780 0.33837 0.33876 0.33937 0.34021 0.34246 0.34748 0.34911 0.35015 0.35105 0.35177 0.35984 0.36908 0.40715 0.41333 0.41690 0.41759 0.41801 0.43749 0.44455 0.44582 0.45207 0.45832 0.45968 0.46118 0.46485 0.49072 0.53493 0.59277 0.90833 0.96259 RFO step: Lambda=-7.08466408D-08. 1 2 0.00103018 0.00000076 0.00000064 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.09836 3.09558 3.83527 3.57166 2.38693 2.68295 2.65274 1.93364 2.80138 2.07918 2.07896 2.65379 2.65548 2.68730 2.68722 2.66530 2.06974 2.65873 2.06925 2.69087 2.69192 2.06165 2.07356 2.66466 2.07066 2.66471 2.07071 2.67425 2.06978 2.67430 2.06988 2.07064 2.88700 2.08973 2.07694 2.08973 2.13805 1.86923 1.86484 1.86920 1.87548 1.82389 2.24770 2.01353 2.02195 1.90481 1.75979 1.76035 2.01708 2.01849 1.96330 2.07658 2.06112 2.14450 2.09973 2.10164 2.08133 2.07777 2.09895 2.10595 2.06023 2.09800 2.12439 2.14296 2.04561 2.09454 2.08463 2.11524 2.08330 2.10443 2.08495 2.09378 2.09975 2.08632 2.09703 2.09977 2.08644 2.09691 2.09585 2.09263 2.09468 2.09581 2.09284 2.09451 2.09368 2.09484 2.09465 2.15424 2.14657 1.98237 1.94177 1.89448 1.94466 1.89674 1.88744 1.89780 1.16997 -2.98202 -0.96314 -1.15238 0.97881 2.99769 -3.13878 -1.00759 1.01129 -2.76756 0.32790 -0.44389 2.65158 1.53807 -1.64965 -0.02850 3.12687 3.11187 -0.01594 -0.00498 3.13594 3.13784 -0.00443 1.54058 -1.56766 -0.42704 2.74790 -2.77346 0.40147 3.11716 0.01001 0.02402 -3.08314 -3.11431 -0.00806 -0.02076 3.08549 -3.12709 0.00138 -0.01846 3.11001 3.12770 -0.00181 0.01910 -3.11041 -0.00809 3.14057 3.09892 -0.03560 0.00186 3.13561 -3.10383 0.02992 -3.13728 -0.00263 -0.00985 3.12481 3.14128 0.00757 0.01307 -3.12064 0.00582 3.14037 -3.12257 0.01198 -0.00711 -3.14141 3.12234 -0.01197 0.00638 3.14149 -3.12815 0.00695 -0.00574 -3.14085 3.12856 -0.00655 2.06841 -0.01779 -2.10706 -1.07251 3.12447 1.03521 0.00004 -0.00002 0.00006 0.00004 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00017 -0.00003 0.00067 0.00025 -0.00004 0.00010 -0.00004 0.00000 -0.00020 -0.00001 -0.00002 -0.00006 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00005 -0.00002 0.00001 -0.00003 -0.00005 0.00000 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0.00013 0.00010 0.00004 0.00003 0.00008 0.00007 -0.00002 0.00000 -0.00006 -0.00003 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00088 -0.00076 -0.00074 -0.00073 -0.00061 -0.00058 0.00003 -0.00010 0.00038 0.00021 -0.00002 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00003 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00018 0.00006 -0.00013 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00009 -0.00022 -0.00002 0.00012 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00001 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0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00002 0.00002 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00009 -0.00006 -0.00008 -0.00003 0.00011 -0.00014 -0.00024 -0.00020 0.00016 0.00015 0.00012 -0.00004 -0.00006 0.00011 -0.00002 0.00006 -0.00004 -0.00007 0.00001 0.00007 -0.00004 0.00008 -0.00005 -0.00005 -0.00002 0.00007 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00009 0.00005 0.00023 -0.00014 -0.00006 0.00000 0.00051 0.00051 0.00051 0.00044 0.00044 0.00044 0.00056 0.00056 0.00056 0.00119 0.00131 0.00121 0.00133 0.00116 0.00128 0.00017 -0.00025 0.00018 -0.00024 -0.00017 -0.00043 -0.00018 -0.00045 -0.00043 -0.00028 -0.00014 0.00001 -0.00069 -0.00054 0.00008 -0.00007 -0.00004 -0.00019 -0.00002 -0.00022 0.00009 -0.00010 0.00016 0.00021 0.00002 0.00007 -0.00009 -0.00026 0.00005 -0.00011 -0.00008 -0.00004 0.00007 0.00011 -0.00003 0.00003 0.00016 0.00023 -0.00030 -0.00034 0.00013 0.00009 0.00033 0.00026 -0.00008 -0.00014 -0.00006 -0.00002 -0.00011 -0.00006 -0.00008 -0.00008 0.00008 0.00008 0.00004 -0.00001 -0.00001 -0.00006 0.00004 0.00008 0.00004 0.00008 -0.00294 -0.00274 -0.00291 -0.00267 -0.00247 -0.00264 3.09856 3.09545 3.83633 3.57212 2.38687 2.68305 2.65272 1.93364 2.80123 2.07917 2.07895 2.65373 2.65546 2.68738 2.68721 2.66535 2.06973 2.65877 2.06925 2.69081 2.69193 2.06165 2.07355 2.66462 2.07066 2.66471 2.07072 2.67429 2.06978 2.67428 2.06987 2.07064 2.88693 2.08975 2.07696 2.08972 2.13808 1.86926 1.86489 1.86922 1.87539 1.82382 2.24762 2.01350 2.02207 1.90467 1.75955 1.76015 2.01725 2.01863 1.96342 2.07654 2.06106 2.14461 2.09971 2.10170 2.08129 2.07769 2.09896 2.10602 2.06019 2.09808 2.12435 2.14290 2.04559 2.09461 2.08462 2.11525 2.08330 2.10437 2.08496 2.09383 2.09975 2.08632 2.09704 2.09981 2.08643 2.09688 2.09587 2.09264 2.09465 2.09580 2.09284 2.09452 2.09368 2.09483 2.09466 2.15421 2.14660 1.98238 1.94168 1.89453 1.94489 1.89659 1.88738 1.89780 1.17048 -2.98150 -0.96263 -1.15195 0.97925 2.99813 -3.13823 -1.00703 1.01185 -2.76637 0.32921 -0.44267 2.65291 1.53923 -1.64837 -0.02834 3.12662 3.11205 -0.01618 -0.00515 3.13550 3.13765 -0.00488 1.54016 -1.56795 -0.42717 2.74791 -2.77415 0.40094 3.11724 0.00994 0.02398 -3.08332 -3.11433 -0.00828 -0.02067 3.08539 -3.12693 0.00159 -0.01844 3.11008 3.12761 -0.00207 0.01915 -3.11052 -0.00817 3.14053 3.09900 -0.03549 0.00182 3.13564 -3.10367 0.03015 -3.13758 -0.00296 -0.00972 3.12490 -3.14157 0.00783 0.01300 -3.12078 0.00576 3.14035 -3.12268 0.01191 -0.00719 -3.14149 3.12242 -0.01189 0.00642 3.14148 -3.12816 0.00690 -0.00570 -3.14076 3.12860 -0.00646 2.06547 -0.02053 -2.10997 -1.07519 3.12200 1.03256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.004438 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045477e-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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 6 7 19 11 19 31 8 21 22 9 10 14 15 12 23 13 24 12 13 25 26 16 27 17 28 18 29 18 30 32 20 33 34 35 1.6396 1.6381 2.0295 1.89 1.2631 1.4198 1.4038 1.0232 1.4824 1.1003 1.1001 1.4043 1.4052 1.4221 1.422 1.4104 1.0953 1.4069 1.095 1.4239 1.4245 1.091 1.0973 1.4101 1.0957 1.4101 1.0958 1.4152 1.0953 1.4152 1.0953 1.0957 1.5277 1.1058 1.0991 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 6 11 11 19 1 1 1 8 8 21 1 1 9 6 6 14 7 7 12 7 7 13 5 5 12 9 9 11 10 10 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 4 4 5 19 19 19 33 33 34 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 7 6 7 7 19 31 31 8 21 22 21 22 22 9 10 10 14 15 15 12 23 23 13 24 24 12 13 13 11 25 25 11 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 32 32 5 20 20 33 34 35 34 35 35 122.501 107.0989 106.8472 107.0974 107.4571 104.501 128.7837 115.3669 115.8493 109.1376 100.8284 100.8607 115.5704 115.6509 112.4888 118.9793 118.0936 122.871 120.3059 120.4152 119.2516 119.0472 120.2608 120.6622 118.0425 120.2066 121.7188 122.7823 117.2047 120.0083 119.4404 121.1941 119.3643 120.575 119.4586 119.9649 120.3069 119.5375 120.1512 120.308 119.5444 120.144 120.0833 119.8989 120.0166 120.0813 119.9108 120.0066 119.9591 120.0253 120.0145 123.4289 122.9896 113.5815 111.2551 108.5456 111.4207 108.6751 108.1421 108.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 19 19 31 31 11 11 31 31 1 1 21 21 22 22 1 1 10 10 1 1 9 9 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 5 5 13 13 5 5 12 12 8 8 27 27 8 8 28 28 14 14 29 29 15 15 30 30 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 19 19 19 19 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 12 13 12 13 4 20 4 20 14 15 14 15 14 15 12 23 12 23 13 24 13 24 16 27 16 27 17 28 17 28 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 18 29 18 29 18 30 18 30 17 32 17 32 16 32 16 32 33 34 35 33 34 67.0343 -170.8571 -55.1839 -66.0267 56.0819 171.7551 -179.8391 -57.7305 57.9427 -158.5696 18.7875 -25.4328 151.9244 88.1247 -94.5182 -1.6332 179.1566 178.2969 -0.9132 -0.2854 179.676 179.7848 -0.2538 88.269 -89.8206 -24.4674 157.4431 -158.9077 23.0028 178.6003 0.5732 1.3763 -176.6508 -178.4366 -0.4616 -1.1893 176.7856 -179.1693 0.0789 -1.0577 178.1905 179.204 -0.104 1.0945 -178.2135 -0.4637 179.9413 177.5553 -2.0398 0.1063 179.657 -177.8363 1.7144 -179.753 -0.1505 -0.5642 179.0383 -180.0178 0.4338 0.749 -178.7994 0.3336 179.9297 -178.91 0.6862 -0.4071 -179.9898 178.8967 -0.686 0.3656 179.9941 -179.23 0.3984 -0.3289 -179.9574 179.2534 -0.3751 118.511 -1.0195 -120.7255 -61.4506 179.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2303999999998 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451373 0.000000 1.454279 2.518254 0.000000 6.819100 7.752168 7.029555 0.000000 5.952214 6.528179 6.570283 2.308901 0.000000 1.777420 2.634061 2.615803 7.322315 6.575128 0.000000 1.731967 2.580069 2.591113 5.206547 4.220531 2.730824 0.000000 2.706940 3.168555 3.150062 8.763531 8.063257 1.496666 4.092079 0.000000 2.721983 3.848801 2.970097 4.139168 3.739515 3.480814 1.399152 4.844961 0.000000 2.715005 2.911196 3.825259 5.266694 3.700940 3.579206 1.399145 4.919832 2.419640 0.000000 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1.00794 1.18301 0.45025 0.30875 0.43190 1.13251 0.85910 0.95204 1.02920 1.23530 1.01265 1.16963 0.45932 0.31186 0.42209 1.13243 0.85926 0.97180 0.83788 1.30710 1.08832 1.02340 0.40918 0.20959 0.37026 1.15917 0.83110 0.82285 0.76043 0.97129 0.98207 1.15690 0.14469 0.16634 0.47639 1.17414 0.81397 0.71121 0.82810 0.91398 0.96561 0.85994 0.13321 0.30527 0.11518 1.17418 0.81387 0.74154 0.54540 0.87259 0.94820 0.86782 -0.07883 0.04695 0.23207 1.17433 0.81399 0.75332 0.35772 0.87710 0.89365 0.83854 -0.18284 -0.11779 0.10632 1.17437 0.81395 0.75302 0.54926 0.92369 0.94833 0.74685 -0.01454 0.13704 0.19996 1.17437 0.81401 0.75333 0.53338 0.92466 0.94356 0.75246 0.00305 0.12568 0.19921 1.17442 0.81404 0.77041 0.30754 0.81646 0.96267 0.78877 -0.09357 -0.23036 0.18154 1.17431 0.81404 0.75008 0.55748 0.92611 0.94014 0.77610 0.03879 0.12408 0.22088 1.17430 0.81408 0.74685 0.54716 0.91935 0.92196 0.80451 0.13768 0.12128 0.25348 1.17436 0.81401 0.75425 0.54833 0.93755 0.88225 0.80781 0.04079 0.16898 0.19002 1.17438 0.81402 0.75495 0.53646 0.92843 0.88283 0.81291 0.09583 0.19791 0.23173 1.17439 0.81411 0.75671 0.51105 0.92724 0.88664 0.80721 -0.00316 0.15141 0.20464 1.17439 0.81413 0.75688 0.50274 0.92651 0.88615 0.80936 0.03423 0.12084 0.19285 1.17440 0.81414 0.75694 0.51863 0.94594 0.87114 0.80169 0.14758 0.04876 0.16113 1.17453 0.81414 0.79723 0.21691 0.90294 0.85385 0.74088 0.05374 0.06117 0.14385 1.17414 0.81429 0.72473 0.72258 0.88210 0.94648 0.93127 0.15794 0.25823 0.20588 0.49781 0.22314 0.50212 0.22090 0.50893 0.21608 0.50773 0.20976 0.50088 0.18196 0.51826 0.24383 0.50998 0.20746 0.52058 0.24495 0.51874 0.24819 0.51933 0.24972 0.49653 0.19276 0.51952 0.24634 0.50634 0.24676 0.50257 0.22848 0.50673 0.24806 4.7937 -3.1907 -4.5326 7.3284 -89.2150 -122.9482 -134.4694 -20.8577 6.0225 5.8681 26.3292 -7.4040 -18.9252 -20.8577 6.0225 5.8681 137.5821 -14.5504 -28.3830 2.9208 -91.2517 -35.0850 23.2796 -4.5137 -11.9653 -12.4992 -8938.7527 -796.3831 -656.5541 -486.0234 -63.1575 -46.5838 17.5211 27.1837 0.6014 -2017.2392 -2029.4204 -261.3791 152.5416 39.0117 34.2968 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 0 274.2303999999998 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639582 0.000000 1.638110 2.873653 0.000000 7.066674 8.084060 7.285677 0.000000 6.099915 6.731217 6.781945 2.349386 0.000000 2.029538 2.960410 2.959270 7.788274 6.925130 0.000000 1.890043 2.838438 2.848380 5.300186 4.210586 3.100370 0.000000 2.879117 3.419095 3.407899 9.201478 8.377117 1.482427 4.400901 0.000000 2.848916 4.103217 3.139851 4.259872 3.767515 3.832741 1.404326 5.141681 0.000000 2.836956 3.078703 4.081436 5.389756 3.728353 3.891618 1.405218 5.185457 2.467565 0.000000 4.681883 5.380728 5.397676 2.989390 1.419754 5.574259 2.792198 7.006679 2.447688 2.459188 0.000000 4.166441 5.233572 4.521263 2.901225 2.496511 5.048174 2.425854 6.434691 1.410416 2.852442 1.423945 0.000000 4.147713 4.465331 5.209895 4.390550 2.427780 5.085456 2.411024 6.463024 2.829650 1.406937 1.424503 2.466931 0.000000 3.640307 4.420769 3.518499 9.690278 9.169178 2.519407 5.199314 1.422060 5.661680 6.208235 7.795385 7.002392 7.444954 0.000000 3.659120 3.555553 4.424856 10.236174 9.158263 2.520745 5.214784 1.422015 6.184394 5.714345 7.806275 7.433650 7.041086 2.453702 0.000000 4.822126 5.323208 4.594473 11.081319 10.547726 3.813117 6.507814 2.456493 7.019389 7.466579 9.162633 8.379967 8.752072 1.410076 2.828679 0.000000 4.836663 4.631220 5.320143 11.561252 10.538397 3.814028 6.520407 2.456489 7.447095 7.062012 9.172057 8.743267 8.411831 2.828698 1.410102 2.450635 0.000000 5.325404 5.415746 5.395140 11.947573 11.172141 4.319378 7.080929 2.837061 7.811648 7.840132 9.782395 9.164334 9.182884 2.447747 2.447768 1.415153 1.415180 0.000000 7.103933 7.907750 7.567871 1.263106 1.403768 7.869844 5.237230 9.322635 4.478249 4.993651 2.546180 3.071940 3.778769 9.979779 10.222846 11.375675 11.589364 12.117660 0.000000 8.501511 9.177877 9.043373 2.455769 2.453657 9.248284 6.615521 10.714927 5.967226 6.176818 3.836544 4.572130 4.839492 11.434576 11.546631 12.831678 12.931623 13.526749 1.527736 0.000000 2.483668 3.789051 3.019545 7.202757 6.637606 1.100254 3.121861 2.194568 3.444177 4.115016 5.332576 4.608979 5.122620 2.725683 3.450283 4.120110 4.630814 4.898844 7.425569 8.843153 0.000000 2.484097 3.013670 3.789061 7.738078 6.617338 1.100137 3.124348 2.195417 4.046634 3.525888 5.333734 5.076999 4.665113 3.453278 2.724556 4.633928 4.120273 4.900813 7.660410 8.944026 1.829439 0.000000 2.957841 4.435678 2.696591 4.713922 4.671660 3.830046 2.173001 4.974785 1.095258 3.451061 3.447128 2.182763 3.924025 5.220283 6.168658 6.548458 7.326171 7.492392 5.174909 6.697971 3.267287 4.315894 0.000000 2.936111 2.593892 4.384389 6.434414 4.616650 3.930725 2.173011 5.051863 3.450341 1.095000 3.461789 3.946571 2.190534 6.215863 5.309620 7.365293 6.619605 7.542595 5.947463 7.024938 4.424304 3.416571 4.339514 0.000000 5.033611 6.215509 5.132073 2.179843 2.738430 5.823688 3.425048 7.175546 2.184820 3.943246 2.177473 1.090976 3.450679 7.591261 8.272743 8.966173 9.549485 9.860616 2.774327 4.293428 5.232157 5.943730 2.534265 5.037333 0.000000 5.005138 5.045452 6.176238 4.899162 2.640155 5.880465 3.408574 7.218901 3.926851 2.168401 2.189669 3.460579 1.097280 8.299661 7.640472 9.570691 9.005948 9.888150 4.040682 4.793338 6.017201 5.315171 5.021024 2.522543 4.355326 0.000000 3.676902 4.792714 3.223261 9.093172 8.819977 2.729911 5.022476 2.181582 5.213780 6.191225 7.476451 6.527205 7.325311 1.095748 3.445696 2.177412 3.924295 3.441679 9.503828 10.990181 2.509718 3.776002 4.606382 6.387613 6.986984 8.265096 0.000000 3.710184 3.277131 4.811896 10.098101 8.800055 2.732251 5.051100 2.181640 6.177597 5.281683 7.496786 7.324161 6.579721 3.445781 1.095775 3.924306 2.177380 3.441682 9.951438 11.196111 3.772538 2.505709 6.353555 4.721184 8.245309 7.049055 4.349517 0.000000 5.598068 6.218008 5.094685 11.578649 11.231254 4.691786 7.245231 3.448005 7.603838 8.304442 9.856287 8.961026 9.557035 2.174319 3.923928 1.095282 3.443233 2.180153 11.972372 13.456418 4.822049 5.587859 7.002141 8.282658 9.450216 10.427632 2.506445 5.019498 0.000000 5.620558 5.142452 6.222967 12.383551 11.215946 4.693253 7.265556 3.448120 8.294637 7.651055 9.872075 9.557330 8.998868 3.923999 2.174511 3.443209 1.095331 2.180111 12.330887 13.625353 5.584202 4.821504 8.257113 7.078337 10.415135 9.493454 5.019543 2.506586 4.348291 0.000000 6.566438 6.982458 7.408205 3.222035 1.023240 7.388545 4.710340 8.830136 4.522928 3.936922 2.075447 3.378323 2.532669 9.733645 9.482527 11.091758 10.872480 11.611855 2.066430 2.507324 7.217128 6.954450 5.504415 4.646125 3.743709 2.294390 9.477085 9.014709 11.837641 11.471250 0.000000 6.358561 6.361307 6.339351 13.018928 12.257170 5.415110 8.145134 3.932794 8.871191 8.896169 10.863343 10.234677 10.250838 3.440067 3.440021 2.180622 2.180530 1.095735 13.202273 14.615625 5.976194 5.978291 8.519235 8.563055 10.918650 10.942140 4.346467 4.346355 2.511364 2.511071 12.693127 0.000000 8.753552 9.278583 9.306568 3.173702 2.766066 9.687251 6.882166 11.132899 6.346937 6.326512 4.131604 4.996615 4.967258 11.894447 11.898693 13.271262 13.275231 13.913857 2.186724 1.105838 9.376402 9.371242 7.125640 7.094708 4.826512 4.782717 11.495061 11.503055 13.920395 13.927362 2.574004 14.993987 0.000000 9.249011 10.036914 9.658649 2.565178 3.371921 9.959421 7.384302 11.419445 6.581583 7.086050 4.669296 5.171437 5.797704 12.047426 12.329100 13.449471 13.702143 14.222383 2.147097 1.099068 9.462685 9.723075 7.188012 7.987806 4.678654 5.841822 11.524105 12.040779 14.013190 14.441217 3.576349 15.308553 1.791415 0.000000 8.758089 9.375735 9.459051 3.187109 2.753011 9.325488 6.876419 10.805635 6.359739 6.308182 4.123617 5.011846 4.944232 11.607008 11.568417 13.005650 12.971329 13.637865 2.188800 1.105835 8.949727 8.907504 7.158711 7.078555 4.860830 4.748602 11.221796 11.151087 13.679611 13.621876 2.546339 14.732351 1.790892 1.792092 0.000000 1.0433139 0.1065594 0.1031043 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9613 LenP2D= 29992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1257.04100381586 -1256.96701173395 0.073992081916 -1257.49934917760 -0.532337443658 -1257.52384436673 -0.024495189130 -1257.66707763800 -0.143233271262 -1257.67995948133 -0.012881843332 -1257.68184690215 -0.001887420819 -1257.68223620094 -0.000389298792 -1257.68226034694 -0.000024146000 -1257.68226177592 -0.000001428984 -1257.68225738743 0.000004388497 -1257.68226176394 -0.000004376510 -1257.68226108441 0.000000679527 -1257.68226186894 -0.000000784528 -1257.68226188211 -0.000000013175 -1257.68226188266 -0.000000000543 -1257.68226188273 -0.000000000074 -1257.68226188277 -0.000000000039 -1257.68226188 18 1.254494418054e+03 -6.148266672468e+03 2.037049780628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 1.88600176e+00 -1.25532125e+00 -1.78327314e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 7 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 0.053165413 0.002208347 -0.102637501 -0.055587232 -0.161812752 0.075026672 -0.029999755 0.158497809 0.089538724 -0.014404630 0.072499162 -0.002440113 -0.000667721 0.004994148 0.000437441 -0.021851395 0.005934861 -0.068705781 0.058628321 -0.002795016 -0.010402714 0.002254848 -0.002570198 -0.001003471 -0.009578049 0.011069138 -0.000153517 -0.009801812 -0.015927333 0.000738950 0.017190878 -0.008059612 -0.004441690 0.006094268 0.013852031 -0.000339365 0.001407180 0.004783354 0.000659512 0.004740156 0.010360484 0.005170886 0.001587964 -0.003455425 -0.000991802 -0.004933312 0.007107875 0.004762685 -0.005805744 -0.007843431 -0.005554746 -0.009231379 0.001438189 0.001035353 0.002763661 -0.071178891 0.004294781 0.019726299 0.002729963 -0.003873248 0.004904180 -0.000257617 0.011421403 0.001192091 -0.001330634 0.009345970 -0.000616106 -0.000961085 0.000620741 -0.000769974 0.001858465 0.000475409 -0.001991713 -0.005218592 0.000365778 0.003618123 -0.005420277 -0.000598951 0.000164342 -0.000330731 -0.001255062 0.003355915 -0.004481216 -0.002564480 -0.001797837 0.003273207 0.002014413 -0.002822264 -0.003227787 -0.002219301 0.001404661 0.001803186 -0.000459359 -0.005532137 0.000317914 0.000043354 -0.000879327 -0.003543156 0.003840209 -0.003715529 -0.000112751 0.000710425 -0.002212384 -0.004201630 -0.002861606 0.161812752 0.031517801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.76777144911 -1257.76779798079 -0.000026531674 -1257.76778816119 0.000009819598 -1257.76779837104 -0.000010209847 -1257.76779876379 -0.000000392758 -1257.76779880571 -0.000000041914 -1257.76779880830 -0.000000002595 -1257.76779880835 -0.000000000051 -1257.76779880835 0.000000000007 -1257.76779881 9 1.252482390149e+03 -6.032697238290e+03 1.980905819694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.271169 -18.759826 -18.749917 -18.749882 -14.065643 -10.030038 -9.983588 -9.954111 -9.950677 -9.939651 -9.938225 -9.936604 -9.929833 -9.925629 -9.921881 -9.915076 -9.914853 -9.914680 -9.912698 -9.912465 -7.863680 -5.883761 -5.881876 -5.880159 -0.973765 -0.948764 -0.887115 -0.860927 -0.804694 -0.788890 -0.730428 -0.721361 -0.707506 -0.686338 -0.682070 -0.653614 -0.615880 -0.595104 -0.568651 -0.554634 -0.539206 -0.533183 -0.512518 -0.469490 -0.468228 -0.450644 -0.435835 -0.427384 -0.426796 -0.423171 -0.418244 -0.411182 -0.402104 -0.388654 -0.386100 -0.380082 -0.379691 -0.376307 -0.365652 -0.363433 -0.361655 -0.340931 -0.333625 -0.329062 -0.315631 -0.306314 -0.296032 -0.255168 -0.250134 -0.235327 -0.235221 -0.225164 -0.224392 -0.224239 -0.221137 -0.211050 -0.089640 -0.080710 -0.065189 -0.044671 -0.043401 -0.025663 -0.002446 0.008503 0.023151 0.028617 0.071847 0.079498 0.082853 0.092524 0.093498 0.103571 0.115031 0.118228 0.124979 0.126904 0.137337 0.141630 0.145777 0.152267 0.154130 0.156835 0.162685 0.171782 0.175280 0.191722 0.199187 0.215152 0.221566 0.234038 0.240324 0.253492 0.255215 0.256686 0.258053 0.260940 0.272318 0.282533 0.287098 0.292882 0.296532 0.299797 0.316840 0.317525 0.324889 0.328636 0.331610 0.336069 0.347267 0.352114 0.355755 0.359370 0.363767 0.372634 0.376265 0.378543 0.385030 0.389163 0.394396 0.399639 0.407716 0.414772 0.416382 0.421482 0.426437 0.446936 0.449382 0.471013 0.472756 0.483588 0.489345 0.495547 0.510888 0.516248 0.553807 0.581877 0.583981 0.587939 0.598464 0.600938 0.616157 0.629077 0.633487 0.639890 0.657932 0.662322 0.677368 0.699313 0.709209 0.712254 0.721885 0.748548 0.759838 0.771576 0.786132 0.803213 0.807653 0.816641 0.841639 0.849151 0.879081 0.885518 0.909014 0.912844 0.920844 0.932994 0.942103 0.958821 0.961707 0.978973 0.993952 1.020486 1.032867 1.035133 1.040785 1.060247 1.080914 1.108829 1.122815 1.142187 1.175337 1.195039 1.214703 1.217645 1.279492 1.303094 1.312644 1.363742 1.374983 1.442267 1.453208 1.480938 1.526353 1.654300 5.092845 5.165997 5.171131 7.392487 22.257940 22.304854 22.389607 22.512880 22.526544 22.543714 22.551846 22.592951 22.599226 22.610060 22.657300 22.664319 22.693442 22.754548 22.766715 31.470326 41.445565 41.452665 41.521458 191.636044 121.097893 29.117335 29.119424 29.119421 22.044691 15.958861 15.957237 15.953189 15.954605 15.954657 15.954704 15.954492 15.955531 15.954335 15.954860 15.954983 15.956230 15.955032 15.955903 15.955928 18.405188 17.467153 17.472817 17.476113 2.463036 2.585940 2.100429 2.843442 1.593118 1.497227 1.747064 1.564000 1.620203 1.682456 1.610720 1.865557 1.851738 1.550196 1.991848 1.427504 1.593154 1.580910 1.299978 1.032205 1.738635 1.581258 1.275961 1.213843 1.314179 1.479577 1.366353 1.661315 1.226599 1.452980 1.783170 1.402021 1.359107 1.100552 1.766475 1.818694 1.918908 1.273532 1.421054 1.088751 1.426609 1.358704 1.619985 1.157123 1.561294 1.461439 1.948711 2.196763 2.345044 2.148521 1.739402 1.883330 2.081933 2.190783 1.397463 2.461169 1.394738 1.897638 2.564632 2.361846 2.757065 1.343199 1.280093 1.574944 1.549073 1.410351 1.213727 1.487580 1.458970 1.280987 1.284888 1.142830 1.198600 1.151247 1.292516 1.325043 1.439975 1.460020 1.196439 1.599701 1.375199 1.686010 0.967434 0.881028 1.192704 1.208849 1.595546 1.493208 1.369132 1.285593 1.271620 1.537265 1.361452 1.560225 1.379408 1.431134 1.520970 1.447650 1.711940 1.520678 1.805709 1.584996 1.815101 1.473838 1.880404 1.813012 2.000086 1.958958 1.909414 1.689647 1.819462 1.618505 2.188361 1.601963 1.896991 1.944946 1.798700 2.100760 2.108048 1.663921 1.830264 1.926864 2.037030 2.115095 1.664098 2.720307 2.564878 2.277518 2.088764 2.380737 2.145843 2.752656 2.222348 2.652331 2.794448 2.444321 2.785467 2.077657 2.617362 1.950139 2.355691 2.051392 2.248851 2.704313 2.761930 2.669731 2.579540 2.656959 2.529428 2.540753 2.649225 2.843598 2.680313 2.802174 2.655501 2.634347 2.875970 2.783806 2.932403 2.777771 2.939985 2.933766 2.827821 2.998962 3.004364 3.073765 2.952816 3.023557 2.577913 3.069576 3.051819 2.625779 3.024558 2.735340 2.791353 2.612649 2.649759 2.738839 2.589703 2.672196 2.799704 2.841219 2.891492 2.859699 3.646515 4.576639 3.397969 3.051971 4.555590 4.979156 13.869644 13.875021 13.821723 29.750811 57.409357 57.407012 57.405410 57.411195 57.409265 57.406174 57.407319 57.386613 57.399802 57.395434 57.386110 57.395687 57.397505 57.383962 57.380563 80.072511 105.855362 105.853950 105.846622 495.375667 1.252482390149D+03 PT4398.800S Tue Jan 9 23:52:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 1.110271 -0.579374 -0.583692 -0.209213 -0.471227 -0.820609 -0.163805 0.485657 -0.231928 -0.223713 0.508090 -0.322006 -0.440658 -0.318356 -0.429450 -0.230252 -0.218084 -0.240338 0.240761 -0.817638 0.279044 0.276988 0.274993 0.282508 0.317162 0.237915 0.282560 0.234466 0.233063 0.230955 0.310706 0.234143 0.246900 0.268950 0.245211 0.00000 -10.03004 -9.98359 -9.95411 -9.95068 -9.93965 -9.93822 -9.93660 -9.92983 -9.92563 -9.92188 -9.91508 -9.91485 -9.91468 -9.91270 -9.91246 -7.86368 -5.88376 -5.88188 -5.88016 -0.97377 -0.94876 -0.88712 -0.86093 -0.80469 -0.78889 -0.73043 -0.72136 -0.70751 -0.68634 -0.68207 -0.65361 -0.61588 -0.59510 -0.56865 -0.55463 -0.53921 -0.53318 -0.51252 -0.46949 -0.46823 -0.45064 -0.43584 -0.42738 -0.42680 -0.42317 -0.41824 -0.41118 -0.40210 -0.38865 -0.38610 -0.38008 -0.37969 -0.37631 -0.36565 -0.36343 -0.36166 -0.34093 -0.33363 -0.32906 -0.31563 -0.30631 -0.29603 -0.25517 -0.25013 -0.23533 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.27117 -18.75983 -18.74992 -18.74988 -14.06564 -10.03004 -9.98359 -9.95411 -9.95068 -9.93965 -9.93822 -9.93660 -9.92983 -9.92563 -9.92188 -9.91508 -9.91485 -9.91468 -9.91270 -9.91246 -7.86368 -5.88376 -5.88188 -5.88016 -0.97377 -0.94876 -0.88712 -0.86093 -0.80469 -0.78889 -0.73043 -0.72136 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74106 1.22734 0.97818 1.00515 1.13394 0.62861 1.79721 1.79591 1.79785 0.20978 0.20801 0.20975 0.69633 0.69946 0.70236 0.52770 0.25573 0.48809 1.13286 0.85892 0.97809 1.01499 1.21264 0.84317 1.20350 0.49519 0.31166 0.50037 1.13287 0.85892 0.97862 1.01617 1.23082 0.93807 1.08890 0.50322 0.36481 0.43273 1.13253 0.85919 0.97466 0.86287 1.31320 1.04580 1.01752 0.43456 0.22745 0.38008 1.15915 0.83111 0.82424 0.74872 0.97374 0.98925 1.15618 0.12713 0.16363 0.47109 1.17442 0.81395 0.72723 0.82888 0.89717 0.95542 0.76122 0.13168 0.31483 0.16571 1.17443 0.81391 0.74377 0.59791 0.79439 0.93963 0.84319 -0.03411 -0.02032 0.23678 1.17436 0.81405 0.75509 0.36785 0.87814 0.91889 0.80221 -0.18862 -0.23095 0.18524 1.17439 0.81401 0.75389 0.56078 0.91474 0.94042 0.75580 -0.00212 0.12616 0.21133 1.17439 0.81405 0.75454 0.54180 0.91776 0.94037 0.75565 0.01989 0.12178 0.19856 1.17442 0.81410 0.76916 0.30666 0.81291 0.95279 0.79642 -0.09782 -0.20950 0.17650 1.17435 0.81406 0.75237 0.55922 0.91855 0.93433 0.76971 0.05287 0.13390 0.21800 1.17434 0.81410 0.74713 0.55759 0.91206 0.91287 0.80202 0.13198 0.11834 0.25793 1.17442 0.81404 0.75713 0.55112 0.92634 0.92016 0.75454 0.07654 0.15234 0.21909 1.17442 0.81404 0.75700 0.55010 0.92125 0.92199 0.75790 0.05573 0.15638 0.24033 1.17442 0.81416 0.75690 0.51818 0.91483 0.92663 0.76384 0.00680 0.10564 0.23750 1.17442 0.81416 0.75684 0.51774 0.91866 0.92463 0.76206 0.03241 0.08979 0.22787 1.17444 0.81416 0.75823 0.53446 0.93910 0.90367 0.75233 0.14441 -0.02016 0.22679 1.17459 0.81418 0.79533 0.24612 0.88860 0.84255 0.73386 0.07303 0.05556 0.15553 1.17418 0.81430 0.72475 0.72776 0.87476 0.94308 0.92377 0.16169 0.25462 0.19782 0.50718 0.22177 0.50726 0.22397 0.50714 0.20980 0.50635 0.20384 0.50296 0.17789 0.51399 0.25559 0.51433 0.24424 0.51459 0.24626 0.51540 0.25389 0.51547 0.25447 0.49700 0.18864 0.51547 0.25275 0.50429 0.25410 0.50436 0.22246 0.50468 0.25711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 0.897555 -0.551398 -0.545114 -0.247846 -0.444242 -0.770516 -0.089575 0.523722 -0.249383 -0.238789 0.504357 -0.327370 -0.428361 -0.345714 -0.349133 -0.218894 -0.218562 -0.227445 0.220651 -0.796721 0.271052 0.268772 0.283064 0.289814 0.319157 0.230418 0.241432 0.239148 0.230706 0.230067 0.314360 0.231789 0.241612 0.273175 0.238212 0.00000 1.43380423e+00 -1.11172063e+00 -2.09277768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6444 -2.8257 -5.3193 7.0400 -88.0284 -122.3599 -136.8185 -23.9784 2.4963 4.7049 27.7072 -6.6243 -21.0829 -23.9784 2.4963 4.7049 76.6396 0.8330 -23.4632 -13.8159 -108.3436 -40.7712 36.3193 -0.9092 -17.8868 -4.3059 -9648.1414 -909.9482 -577.3529 -592.1541 -261.9843 -78.9920 32.8487 -29.2765 -4.6185 -2139.9961 -2224.6632 -274.3453 92.8361 17.0801 32.3704 0 -1257.7677988 6.939E-9 1.789E-5 20.5996578,-4.9250167,-15.6746411,-17.827349,1.8559387,3.4979547 C01 [X(C15H15N1O3S1)] 1.4338042 -1.1117206 -2.0927777 @ 0.000002237 -0.000006285 0.000047389 -0.000001240 -0.000031039 0.000033809 -0.000010250 0.000002472 -0.000031184 0.000006642 -0.000055851 0.000010562 0.000006124 -0.000022860 -0.000029233 -0.000033678 0.000048124 -0.000041773 0.000026449 0.000020893 0.000011513 0.000001793 -0.000024450 -0.000019996 -0.000012923 0.000003869 0.000005413 -0.000000517 -0.000014295 -0.000025995 -0.000004880 0.000013251 0.000037130 0.000028184 -0.000004307 -0.000017298 -0.000000396 -0.000007207 0.000001639 -0.000008284 0.000025061 0.000013083 0.000015077 0.000028901 0.000012181 0.000022043 0.000015136 0.000001781 -0.000016468 -0.000006549 -0.000002750 -0.000015073 -0.000006629 -0.000009683 0.000006984 0.000071231 0.000009744 -0.000020316 0.000011565 -0.000013065 0.000021735 -0.000007929 0.000009484 -0.000008246 -0.000003007 -0.000005827 -0.000002853 -0.000000629 -0.000000971 -0.000000250 -0.000002054 0.000004344 -0.000004211 -0.000004691 0.000002555 -0.000001816 -0.000008465 -0.000000084 0.000001869 0.000001270 -0.000007788 0.000000008 -0.000010821 -0.000008641 -0.000002893 0.000009100 -0.000002374 -0.000001067 -0.000002684 -0.000003044 -0.000004562 0.000000981 -0.000000551 -0.000005373 0.000006204 0.000003115 0.000005536 -0.000002581 0.000017897 0.000006996 -0.000007470 -0.000006717 0.000003618 -0.000028254 0.000005338 274.2303999999998 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000237527 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2303999999998 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7858.inp" -scrdir="/scratch/" chk=000237527-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 000237527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 14 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 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 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 2 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 (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| 0.000071 0.000019 0.065635 0.015553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.217789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.5412310265 238 552 238 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2303999999998 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639582 0.000000 1.638109 2.873654 0.000000 7.066675 8.084060 7.285677 0.000000 6.099915 6.731217 6.781945 2.349386 0.000000 2.029538 2.960410 2.959270 7.788275 6.925131 0.000000 1.890043 2.838438 2.848380 5.300186 4.210586 3.100371 0.000000 2.879117 3.419095 3.407900 9.201478 8.377117 1.482426 4.400901 0.000000 2.848915 4.103216 3.139851 4.259873 3.767515 3.832741 1.404325 5.141681 0.000000 2.836957 3.078703 4.081437 5.389756 3.728353 3.891618 1.405218 5.185457 2.467564 0.000000 4.681883 5.380728 5.397676 2.989391 1.419755 5.574259 2.792197 7.006679 2.447688 2.459187 0.000000 4.166441 5.233572 4.521264 2.901224 2.496510 5.048175 2.425854 6.434691 1.410416 2.852443 1.423945 0.000000 4.147713 4.465330 5.209895 4.390550 2.427781 5.085456 2.411024 6.463024 2.829649 1.406937 1.424503 2.466931 0.000000 3.640307 4.420769 3.518499 9.690278 9.169177 2.519406 5.199313 1.422060 5.661679 6.208235 7.795384 7.002392 7.444953 0.000000 3.659120 3.555553 4.424856 10.236175 9.158263 2.520745 5.214784 1.422016 6.184394 5.714345 7.806274 7.433651 7.041086 2.453702 0.000000 4.822126 5.323208 4.594473 11.081319 10.547726 3.813116 6.507814 2.456493 7.019389 7.466580 9.162633 8.379967 8.752072 1.410076 2.828679 0.000000 4.836662 4.631220 5.320143 11.561252 10.538397 3.814027 6.520407 2.456490 7.447094 7.062012 9.172057 8.743267 8.411831 2.828698 1.410101 2.450636 0.000000 5.325403 5.415747 5.395140 11.947573 11.172141 4.319377 7.080929 2.837062 7.811648 7.840133 9.782395 9.164334 9.182884 2.447748 2.447768 1.415152 1.415181 0.000000 7.103933 7.907750 7.567872 1.263106 1.403768 7.869844 5.237230 9.322635 4.478250 4.993651 2.546180 3.071940 3.778770 9.979779 10.222847 11.375675 11.589364 12.117660 0.000000 8.501512 9.177876 9.043374 2.455769 2.453657 9.248285 6.615521 10.714927 5.967227 6.176818 3.836544 4.572130 4.839492 11.434576 11.546631 12.831678 12.931623 13.526749 1.527736 0.000000 2.483668 3.789050 3.019545 7.202757 6.637606 1.100254 3.121861 2.194568 3.444177 4.115016 5.332576 4.608979 5.122620 2.725683 3.450283 4.120109 4.630814 4.898844 7.425569 8.843153 0.000000 2.484097 3.013670 3.789061 7.738078 6.617338 1.100138 3.124348 2.195418 4.046633 3.525888 5.333733 5.076999 4.665112 3.453279 2.724557 4.633928 4.120273 4.900814 7.660409 8.944026 1.829439 0.000000 2.957841 4.435678 2.696592 4.713923 4.671660 3.830046 2.173000 4.974785 1.095259 3.451061 3.447129 2.182763 3.924025 5.220283 6.168658 6.548458 7.326171 7.492392 5.174909 6.697970 3.267287 4.315894 0.000000 2.936112 2.593892 4.384389 6.434414 4.616650 3.930726 2.173012 5.051863 3.450341 1.095000 3.461789 3.946572 2.190534 6.215863 5.309620 7.365293 6.619605 7.542596 5.947463 7.024938 4.424305 3.416571 4.339514 0.000000 5.033612 6.215509 5.132073 2.179843 2.738430 5.823689 3.425048 7.175546 2.184821 3.943246 2.177473 1.090976 3.450679 7.591261 8.272743 8.966174 9.549485 9.860616 2.774326 4.293427 5.232158 5.943730 2.534266 5.037334 0.000000 5.005138 5.045452 6.176239 4.899162 2.640155 5.880466 3.408575 7.218901 3.926851 2.168401 2.189669 3.460580 1.097281 8.299661 7.640473 9.570691 9.005948 9.888150 4.040682 4.793338 6.017201 5.315171 5.021025 2.522543 4.355326 0.000000 3.676901 4.792715 3.223261 9.093172 8.819976 2.729910 5.022475 2.181582 5.213780 6.191225 7.476450 6.527204 7.325310 1.095748 3.445696 2.177412 3.924296 3.441679 9.503827 10.990180 2.509717 3.776002 4.606382 6.387614 6.986984 8.265096 0.000000 3.710184 3.277131 4.811896 10.098101 8.800055 2.732251 5.051101 2.181640 6.177596 5.281683 7.496785 7.324161 6.579721 3.445780 1.095775 3.924305 2.177379 3.441682 9.951438 11.196111 3.772538 2.505709 6.353555 4.721184 8.245309 7.049055 4.349517 0.000000 5.598067 6.218008 5.094685 11.578649 11.231254 4.691785 7.245230 3.448005 7.603837 8.304442 9.856286 8.961026 9.557034 2.174319 3.923927 1.095282 3.443233 2.180153 11.972372 13.456417 4.822049 5.587859 7.002141 8.282658 9.450217 10.427632 2.506445 5.019497 0.000000 5.620558 5.142452 6.222967 12.383551 11.215946 4.693253 7.265557 3.448121 8.294637 7.651055 9.872075 9.557331 8.998868 3.924000 2.174511 3.443209 1.095331 2.180112 12.330887 13.625353 5.584202 4.821505 8.257113 7.078338 10.415135 9.493454 5.019544 2.506586 4.348291 0.000000 6.566438 6.982457 7.408205 3.222036 1.023241 7.388545 4.710339 8.830136 4.522928 3.936921 2.075447 3.378323 2.532669 9.733644 9.482527 11.091758 10.872479 11.611854 2.066431 2.507325 7.217127 6.954450 5.504415 4.646124 3.743709 2.294389 9.477084 9.014708 11.837640 11.471250 0.000000 6.358561 6.361308 6.339351 13.018928 12.257170 5.415109 8.145134 3.932795 8.871190 8.896170 10.863343 10.234677 10.250838 3.440067 3.440021 2.180622 2.180531 1.095735 13.202274 14.615625 5.976194 5.978292 8.519236 8.563055 10.918651 10.942140 4.346467 4.346355 2.511364 2.511071 12.693127 0.000000 8.753552 9.278583 9.306568 3.173702 2.766065 9.687251 6.882166 11.132898 6.346937 6.326512 4.131604 4.996615 4.967258 11.894447 11.898693 13.271262 13.275230 13.913857 2.186724 1.105838 9.376402 9.371241 7.125640 7.094708 4.826511 4.782717 11.495061 11.503055 13.920394 13.927362 2.574004 14.993987 0.000000 9.249011 10.036914 9.658650 2.565177 3.371920 9.959421 7.384301 11.419444 6.581583 7.086049 4.669297 5.171436 5.797704 12.047426 12.329099 13.449471 13.702142 14.222383 2.147096 1.099068 9.462685 9.723074 7.188011 7.987806 4.678653 5.841821 11.524104 12.040779 14.013189 14.441217 3.576350 15.308553 1.791416 0.000000 8.758089 9.375734 9.459051 3.187109 2.753010 9.325488 6.876418 10.805634 6.359739 6.308181 4.123616 5.011845 4.944232 11.607007 11.568416 13.005650 12.971328 13.637864 2.188799 1.105835 8.949726 8.907503 7.158711 7.078554 4.860829 4.748602 11.221795 11.151087 13.679610 13.621876 2.546339 14.732351 1.790892 1.792092 0.000000 C15H15NO3S 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 0 274.2303999999998 AuxInfo=1/0/N:20,18,16,17,14,15,12,13,9,10,6,19,8,11,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:35SO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s7;s5;s9s11;s10s11;s8;s8;s14;s15;s16s17;s4s5;s19;s6;s6;s9;s10;s12;s13;s14;s15;s16;s17;s5;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0433139 0.1065594 0.1031043 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9613 LenP2D= 29992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 220 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1257.07057745172 -1256.49531575554 0.575261696176 -1257.38229833840 -0.886982582862 -1257.44634049332 -0.064042154913 -1257.70899040219 -0.262649908876 -1257.73496482825 -0.025974426059 -1257.76679979030 -0.031834962052 -1257.76738995641 -0.000590166106 -1257.76783179782 -0.000441841412 -1257.76789847195 -0.000066674132 -1257.76790364388 -0.000005171928 -1257.76779140212 0.000112241757 -1257.76779412018 -0.000002718059 -1257.76779131987 0.000002800318 -1257.76779539403 -0.000004074165 -1257.76779561052 -0.000000216484 -1257.76779562562 -0.000000015109 -1257.76779562662 -0.000000000993 -1257.76779562663 -0.000000000015 -1257.76779562667 -0.000000000037 -1257.76779563 20 1.252482397229e+03 -6.032697243878e+03 1.980905819995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 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= 690000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.36D+02 1.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.54D+02 4.14D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 7.94D-01 1.72D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.55D-04 1.89D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.83D-08 2.94D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.89D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.55D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.378 -0.487 192.807 5.950 -11.255 112.947 565.392 13.328 496.638 18.719 -42.266 219.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.700S 2018-01-10T00:05:37.000+01:00 -88.27117 -18.75983 -18.74992 -18.74988 -14.06564 -10.03004 -9.98359 -9.95411 -9.95068 -9.93965 -9.93822 -9.93660 -9.92983 -9.92563 -9.92188 -9.91508 -9.91485 -9.91468 -9.91270 -9.91246 -7.86368 -5.88376 -5.88188 -5.88016 -0.97377 -0.94876 -0.88712 -0.86093 -0.80469 -0.78889 -0.73043 -0.72136 -0.70751 -0.68634 -0.68207 -0.65361 -0.61588 -0.59510 -0.56865 -0.55463 -0.53921 -0.53318 -0.51252 -0.46949 -0.46823 -0.45064 -0.43584 -0.42738 -0.42680 -0.42317 -0.41824 -0.41118 -0.40210 -0.38865 -0.38610 -0.38008 -0.37969 -0.37631 -0.36565 -0.36343 -0.36166 -0.34093 -0.33363 -0.32906 -0.31563 -0.30631 -0.29603 -0.25517 -0.25013 -0.23533 -0.23522 -0.22516 -0.22439 -0.22424 -0.22114 -0.21105 -0.08964 -0.08071 -0.06519 -0.04467 -0.04340 -0.02566 -0.00245 0.00850 0.02315 0.02862 0.07185 0.07950 0.08285 0.09252 0.09350 0.10357 0.11503 0.11823 0.12498 0.12690 0.13734 0.14163 0.14578 0.15227 0.15413 0.15684 0.16269 0.17178 0.17528 0.19172 0.19919 0.21515 0.22157 0.23404 0.24032 0.25349 0.25521 0.25668 0.25805 0.26094 0.27232 0.28253 0.28710 0.29288 0.29654 0.29979 0.31684 0.31753 0.32489 0.32864 0.33161 0.33607 0.34727 0.35211 0.35576 0.35937 0.36377 0.37263 0.37626 0.37855 0.38503 0.38917 0.39440 0.39964 0.40771 0.41477 0.41638 0.42148 0.42644 0.44694 0.44938 0.47101 0.47275 0.48359 0.48935 0.49555 0.51089 0.51625 0.55381 0.58188 0.58398 0.58794 0.59846 0.60094 0.61616 0.62908 0.63349 0.63989 0.65794 0.66232 0.67737 0.69931 0.70921 0.71225 0.72189 0.74855 0.75983 0.77158 0.78613 0.80321 0.80765 0.81664 0.84164 0.84915 0.87908 0.88552 0.90901 0.91284 0.92084 0.93299 0.94210 0.95882 0.96171 0.97897 0.99395 1.02049 1.03287 1.03513 1.04078 1.06025 1.08091 1.10883 1.12282 1.14219 1.17534 1.19504 1.21470 1.21764 1.27949 1.30309 1.31264 1.36374 1.37498 1.44227 1.45321 1.48094 1.52635 1.65430 5.09284 5.16600 5.17113 7.39249 22.25794 22.30485 22.38961 22.51288 22.52654 22.54371 22.55185 22.59295 22.59923 22.61006 22.65730 22.66432 22.69344 22.75455 22.76672 31.47033 41.44557 41.45266 41.52146 191.63604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 0.897583 -0.551399 -0.545125 -0.247841 -0.444239 -0.770527 -0.089585 0.523714 -0.249379 -0.238790 0.504359 -0.327372 -0.428369 -0.345714 -0.349114 -0.218895 -0.218566 -0.227439 0.220643 -0.796721 0.271054 0.268772 0.283060 0.289816 0.319162 0.230418 0.241428 0.239144 0.230706 0.230070 0.314360 0.231785 0.241613 0.273174 0.238212 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 S O O O N C C C C C C C C C C C C C C C 0.897583 -0.551399 -0.545125 -0.247841 -0.129879 -0.230701 -0.089585 0.523714 0.033681 0.051026 0.504359 -0.008210 -0.197951 -0.104286 -0.109969 0.011811 0.011504 0.004347 0.220643 -0.043723 0.00000 -1.44406537e+00 1.13147907e+00 -2.07509157e+00 3.73377549e+02 -4.87403468e-01 1.92806812e+02 5.95025175e+00 -1.12547854e+01 1.12946870e+02 -74.5557 -7.0350 -1.5394 -0.0022 -0.0022 -0.0003 7.3943 13.1542 23.2741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.5460 13.1435 23.2653 31.1030 49.0748 64.3832 76.5702 86.4923 99.2999 157.1287 173.1184 184.6240 197.0539 206.4644 302.4578 310.8773 332.0690 343.8895 354.9087 374.2450 402.2042 414.3800 421.3807 469.3486 514.1830 534.2700 554.0909 577.1999 583.6014 615.7000 619.3238 647.4834 674.2111 693.9034 725.7806 769.0942 792.7160 812.7156 817.4567 837.2424 846.3755 861.4998 869.9208 926.2976 927.7023 939.4076 963.5293 977.0830 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