Gaussian 09 GINC-KIMIK2063 CBGUSER 000290282 EM64L-G09RevD.01 12-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 312.2584999999998 0 1 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18042.inp" -scrdir="/scratch/" chk=000290282.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 000290282 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 7 13 9 10 12 23 9 10 11 16 35 36 8 9 24 10 25 26 12 14 15 16 18 17 27 19 28 20 19 29 21 30 31 22 32 22 33 34 37 38 39 1.8188 1.7371 1.2064 1.2008 1.3727 1.4498 1.4294 1.4409 1.4403 1.3858 1.0073 1.0198 1.528 1.5258 1.1135 1.522 1.108 1.1129 1.4235 1.3978 1.4 1.4153 1.4025 1.3998 1.0907 1.3986 1.0854 1.4279 1.3964 1.0879 1.3888 1.0926 1.0906 1.3833 1.086 1.4094 1.0855 1.0915 1.0936 1.0936 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 9 9 10 16 16 35 1 1 1 8 8 9 7 7 7 10 10 25 2 2 5 3 3 5 5 5 12 4 4 11 1 1 16 11 11 17 12 12 19 6 6 13 14 14 19 13 13 21 15 15 17 16 16 22 18 18 22 20 20 21 4 4 4 37 37 38 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 23 10 11 11 35 36 36 8 9 24 9 24 24 10 25 26 25 26 26 5 7 7 5 8 8 12 14 14 11 15 15 16 18 18 17 27 27 19 28 28 13 20 20 19 29 29 21 30 30 17 31 31 22 32 32 22 33 33 21 34 34 37 38 39 38 39 39 103.6878 117.8483 112.8298 123.4162 123.24 118.8834 120.1304 113.974 110.6143 105.816 110.927 106.3425 112.227 110.6258 106.5326 112.3698 113.1654 110.4842 109.5807 104.7481 124.9255 127.8395 107.212 124.5335 128.457 106.9901 120.4225 120.0774 119.4999 114.0004 125.6471 120.3524 120.9848 118.4003 120.4722 119.9274 119.8288 120.2438 119.1002 121.0837 119.816 122.008 119.43 118.4913 120.1968 119.6293 120.1739 120.4593 119.6183 119.9224 120.9232 119.2667 119.8101 119.9625 119.6164 120.4168 119.5197 120.6421 119.8378 121.0909 119.7736 119.1354 110.3602 110.2932 101.3877 112.2532 110.9752 111.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 23 23 12 12 12 10 10 11 11 9 9 11 11 9 9 10 10 35 35 36 36 1 1 1 9 9 9 24 24 24 1 1 8 8 24 24 7 7 25 25 26 26 5 5 14 14 5 5 12 12 4 4 11 11 1 1 18 18 1 1 16 16 11 11 27 27 12 12 28 28 6 6 13 13 14 14 29 29 13 13 30 30 16 16 32 32 18 18 33 33 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 13 13 12 12 23 23 23 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 8 9 24 16 18 11 15 37 38 39 2 7 2 7 3 8 3 8 12 14 12 14 13 20 13 20 10 25 26 10 25 26 10 25 26 2 5 2 5 2 5 3 5 3 5 3 5 4 15 4 15 17 27 17 27 19 28 19 28 6 20 6 20 21 30 21 30 19 29 19 29 17 31 17 31 22 32 22 32 15 31 15 31 22 33 22 33 21 34 21 34 20 34 20 34 -136.4414 108.7864 -11.2338 -88.9494 95.3728 -179.5694 0.4552 61.7829 -62.8206 179.4434 178.7108 -2.92 6.7079 -174.9228 -179.9525 1.5379 -7.9334 173.557 85.3853 -94.7551 -85.7959 94.0637 166.0149 -17.0888 17.0652 -166.0384 -116.5929 122.2819 3.8882 -2.1521 -123.2773 118.3291 118.9382 -2.187 -120.5807 -60.9617 120.7314 -178.633 3.0601 59.2554 -119.0515 -177.9417 0.4904 -55.6194 122.8127 59.2982 -122.2697 -0.0229 179.954 -179.8833 0.0935 -179.9372 0.0177 -0.0762 179.8786 179.9091 0.0051 -0.0649 -179.9689 0.6103 -176.3141 176.1988 -0.7256 176.1779 -3.754 0.4771 -179.4548 0.0318 179.9681 -179.9229 0.0134 0.0198 -179.9483 179.9251 -0.043 -176.3019 2.9516 0.7037 179.9573 -0.003 179.9649 -179.9389 0.0289 -0.1882 -179.9441 179.7435 -0.0124 -0.4346 179.6832 -179.6822 0.4356 0.1709 -179.9461 179.9288 -0.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12892 LenP2D= 40097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00355 0.00643 0.00988 0.01004 0.01238 0.01285 0.01525 0.01723 0.01754 0.01884 0.01907 0.01982 0.01994 0.02044 0.02068 0.02088 0.02098 0.02104 0.02113 0.02120 0.02123 0.02151 0.02153 0.02190 0.02217 0.02341 0.02457 0.03135 0.03995 0.04537 0.05072 0.05805 0.06826 0.07809 0.08616 0.09951 0.10079 0.10644 0.14759 0.15386 0.15819 0.15987 0.15999 0.16000 0.16002 0.16010 0.16012 0.16025 0.16034 0.16080 0.16321 0.17143 0.19042 0.21752 0.21994 0.22030 0.22474 0.22572 0.23967 0.24331 0.24502 0.24744 0.24891 0.24950 0.25037 0.25160 0.25969 0.26422 0.28228 0.28555 0.29273 0.29956 0.31455 0.32168 0.32244 0.32781 0.33827 0.34394 0.34401 0.34535 0.34635 0.34735 0.34741 0.35059 0.35248 0.35329 0.35497 0.37114 0.38893 0.39179 0.39491 0.39990 0.40422 0.40918 0.42063 0.43453 0.43857 0.44374 0.44813 0.45687 0.45916 0.45953 0.46458 0.46632 0.47457 0.50035 0.52981 0.89344 1.00388 1.22179 RFO step: Lambda=-1.54175695D-08. 1 2 0.00045273 0.00000010 0.00000010 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.64547 3.47727 2.37227 2.35893 2.63401 2.77009 2.67414 2.70462 2.71842 2.61549 1.92191 1.94213 2.91147 2.89257 2.08198 2.89404 2.08465 2.08571 2.69252 2.65854 2.67468 2.71399 2.67288 2.66989 2.06810 2.67025 2.06703 2.70730 2.66797 2.06758 2.66655 2.07001 2.07029 2.65525 2.07352 2.67885 2.06779 2.07170 2.09069 2.09195 2.07723 1.77951 2.05896 1.96731 2.15220 2.16245 2.08168 2.14459 2.05168 1.99022 1.91858 1.82218 1.84154 1.98111 1.91060 1.84788 1.97424 1.96141 1.91673 1.89375 1.86877 2.18160 2.21174 1.88974 2.17764 2.22845 1.87706 2.07224 2.10924 2.10158 2.01707 2.18279 2.08315 2.11290 2.06123 2.10634 2.09740 2.07723 2.10855 2.08945 2.10492 2.08874 2.13558 2.09987 2.04773 2.08520 2.09496 2.10301 2.11370 2.06803 2.10141 2.10893 2.08038 2.09386 2.11734 2.07072 2.09511 2.07208 2.10135 2.10975 2.10910 2.08108 2.09300 1.93713 1.93986 1.83128 1.91977 1.91673 1.91730 -2.19138 2.02819 -0.01962 -1.28374 1.93648 -3.05523 0.10675 1.02524 -1.11726 3.09455 -3.11141 0.01538 0.08161 -3.07478 3.10896 -0.04019 -0.08441 3.04962 1.10779 -2.05129 -1.97664 1.14747 3.13538 -0.00013 0.10642 -3.02909 -2.14511 2.03824 -0.08056 -0.03795 -2.13778 2.02660 2.05408 -0.04574 -2.16455 -0.98778 2.16894 -3.14113 0.01559 1.00414 -2.12233 -3.10188 0.04756 -0.96496 2.18448 1.07228 -2.06147 0.04178 -3.11896 -3.08241 0.04004 3.13720 -0.00380 -0.02217 3.12001 3.09172 -0.03733 -0.02877 3.12536 0.09536 -3.05215 -3.12689 0.00880 3.04954 -0.08219 -0.01374 3.13772 -0.00695 3.14123 3.13405 -0.00096 -0.00009 -3.13571 3.12909 -0.00654 3.13725 -0.00973 0.00144 3.13764 0.01816 -3.12944 -3.13005 0.00553 0.00800 -3.13344 3.13955 -0.00189 -0.00705 3.13656 3.14001 0.00043 0.00234 -3.14129 -3.13941 0.00015 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00011 0.00010 -0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00017 0.00019 0.00019 0.00006 0.00005 -0.00031 -0.00040 0.00034 0.00033 0.00033 -0.00008 0.00008 0.00002 0.00018 0.00030 0.00031 0.00020 0.00021 0.00019 0.00018 0.00030 0.00029 -0.00026 -0.00023 -0.00006 -0.00004 0.00063 0.00080 0.00080 0.00060 0.00077 0.00077 0.00063 0.00080 0.00080 -0.00027 -0.00042 -0.00027 -0.00043 -0.00030 -0.00045 -0.00055 -0.00057 -0.00073 -0.00074 -0.00073 -0.00074 -0.00009 0.00000 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00010 0.00005 0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00005 0.00004 -0.00004 -0.00003 0.00001 0.00002 3.64542 3.47728 2.37224 2.35896 2.63401 2.77008 2.67419 2.70455 2.71844 2.61550 1.92190 1.94209 2.91148 2.89257 2.08199 2.89404 2.08467 2.08569 2.69253 2.65853 2.67467 2.71404 2.67285 2.66989 2.06809 2.67025 2.06702 2.70729 2.66796 2.06757 2.66656 2.07001 2.07029 2.65526 2.07351 2.67882 2.06778 2.07170 2.09069 2.09194 2.07723 1.77948 2.05896 1.96731 2.15219 2.16245 2.08170 2.14461 2.05162 1.99024 1.91855 1.82215 1.84152 1.98113 1.91063 1.84790 1.97413 1.96151 1.91663 1.89384 1.86878 2.18160 2.21173 1.88975 2.17767 2.22841 1.87708 2.07226 2.10922 2.10157 2.01707 2.18278 2.08316 2.11295 2.06119 2.10633 2.09739 2.07725 2.10855 2.08944 2.10493 2.08875 2.13564 2.09981 2.04773 2.08521 2.09495 2.10301 2.11370 2.06806 2.10139 2.10893 2.08038 2.09386 2.11734 2.07075 2.09508 2.07209 2.10135 2.10975 2.10911 2.08107 2.09300 1.93713 1.93987 1.83127 1.91978 1.91673 1.91730 -2.19121 2.02838 -0.01943 -1.28368 1.93653 -3.05554 0.10635 1.02558 -1.11693 3.09487 -3.11149 0.01546 0.08164 -3.07460 3.10926 -0.03988 -0.08421 3.04983 1.10798 -2.05110 -1.97634 1.14776 3.13512 -0.00036 0.10635 -3.02913 -2.14448 2.03905 -0.07975 -0.03736 -2.13701 2.02738 2.05471 -0.04494 -2.16374 -0.98805 2.16852 -3.14140 0.01516 1.00384 -2.12278 -3.10243 0.04700 -0.96569 2.18374 1.07155 -2.06221 0.04169 -3.11896 -3.08249 0.04004 3.13721 -0.00381 -0.02217 3.11999 3.09182 -0.03728 -0.02876 3.12532 0.09533 -3.05219 -3.12691 0.00875 3.04958 -0.08215 -0.01371 3.13775 -0.00696 3.14125 3.13405 -0.00093 -0.00010 -3.13573 3.12911 -0.00651 3.13725 -0.00977 0.00146 3.13763 0.01818 -3.12943 -3.13005 0.00553 0.00802 -3.13347 3.13956 -0.00193 -0.00703 3.13657 3.14006 0.00048 0.00230 -3.14132 -3.13940 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001867 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.871471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 7 13 9 10 12 23 9 10 11 16 35 36 8 9 24 10 25 26 12 14 15 16 18 17 27 19 28 20 19 29 21 30 31 22 32 22 33 34 37 38 39 1.9291 1.8401 1.2554 1.2483 1.3939 1.4659 1.4151 1.4312 1.4385 1.3841 1.017 1.0277 1.5407 1.5307 1.1017 1.5315 1.1031 1.1037 1.4248 1.4068 1.4154 1.4362 1.4144 1.4128 1.0944 1.413 1.0938 1.4326 1.4118 1.0941 1.4111 1.0954 1.0956 1.4051 1.0973 1.4176 1.0942 1.0963 1.1063 1.107 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 9 9 10 16 16 35 1 1 1 8 8 9 7 7 7 10 10 25 2 2 5 3 3 5 5 5 12 4 4 11 1 1 16 11 11 17 12 12 19 6 6 13 14 14 19 13 13 21 15 15 17 16 16 22 18 18 22 20 20 21 4 4 4 37 37 38 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 23 10 11 11 35 36 36 8 9 24 9 24 24 10 25 26 25 26 26 5 7 7 5 8 8 12 14 14 11 15 15 16 18 18 17 27 27 19 28 28 13 20 20 19 29 29 21 30 30 17 31 31 22 32 32 22 33 33 21 34 34 37 38 39 38 39 39 101.9586 117.9695 112.7183 123.3119 123.8994 119.2716 122.8757 117.5523 114.0309 109.9263 104.4032 105.5122 113.5094 109.4695 105.876 113.1154 112.3808 109.8208 108.5036 107.0727 124.9963 126.7233 108.2743 124.7697 127.6808 107.5479 118.7306 120.8504 120.4114 115.5695 125.0646 119.3558 121.0602 118.0998 120.6844 120.172 119.0167 120.8113 119.7169 120.6031 119.6761 122.3594 120.3135 117.3262 119.473 120.0321 120.4938 121.1061 118.4893 120.4022 120.8327 119.197 119.9694 121.3148 118.6436 120.0409 118.7214 120.3988 120.8798 120.8427 119.2374 119.9198 110.9894 111.1458 104.9246 109.995 109.8207 109.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 23 23 12 12 12 10 10 11 11 9 9 11 11 9 9 10 10 35 35 36 36 1 1 1 9 9 9 24 24 24 1 1 8 8 24 24 7 7 25 25 26 26 5 5 14 14 5 5 12 12 4 4 11 11 1 1 18 18 1 1 16 16 11 11 27 27 12 12 28 28 6 6 13 13 14 14 29 29 13 13 30 30 16 16 32 32 18 18 33 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 13 13 12 12 23 23 23 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 8 9 24 16 18 11 15 37 38 39 2 7 2 7 3 8 3 8 12 14 12 14 13 20 13 20 10 25 26 10 25 26 10 25 26 2 5 2 5 2 5 3 5 3 5 3 5 4 15 4 15 17 27 17 27 19 28 19 28 6 20 6 20 21 30 21 30 19 29 19 29 17 31 17 31 22 32 22 32 15 31 15 31 22 33 22 33 21 34 21 34 20 34 20 -125.5569 116.2069 -1.1243 -73.5526 110.9522 -175.0518 6.1162 58.7422 -64.0144 177.3045 -178.2708 0.8812 4.676 -176.172 178.1304 -2.3029 -4.8366 174.7301 63.4717 -117.5301 -113.2532 65.7451 179.644 -0.0074 6.0973 -173.5541 -122.9059 116.7828 -4.6155 -2.1744 -122.4857 116.1159 117.6903 -2.621 -124.0193 -56.5956 124.271 -179.9733 0.8934 57.533 -121.6003 -177.7245 2.7252 -55.2881 125.1616 61.437 -118.1133 2.3937 -178.7032 -176.609 2.2941 179.7484 -0.2179 -1.2702 178.7636 177.1428 -2.139 -1.6483 179.0698 5.4636 -174.875 -179.1573 0.504 174.7258 -4.7092 -0.7871 179.7779 -0.3981 179.9795 179.5676 -0.0549 -0.0049 -179.6632 179.2836 -0.3746 179.7514 -0.5577 0.0828 179.7737 1.0405 -179.3039 -179.3388 0.3168 0.4585 -179.5327 179.8828 -0.1084 -0.4042 179.7115 179.9092 0.0249 0.1339 -179.9826 -179.8749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2584999999998 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0.83810 1.29811 1.08656 1.03605 0.41257 0.23658 0.31828 1.13245 0.85920 0.97689 0.82641 1.16807 1.19371 1.04936 0.26438 0.35138 0.32730 1.13227 0.85939 0.94256 0.89342 1.20015 1.21035 1.04265 0.39207 0.37626 0.20492 1.15925 0.83086 0.82239 0.77592 0.97173 1.00450 1.09750 0.12704 0.18856 0.37732 1.15908 0.83127 0.81872 0.77468 1.02348 1.02448 1.10267 0.26180 0.29121 0.37033 1.17427 0.81397 0.70842 0.78186 0.88451 0.87049 0.89823 0.12842 0.12053 0.22698 1.17421 0.81415 0.72305 0.65352 0.85661 0.91232 0.93266 0.06344 0.15955 0.22878 1.17455 0.81390 0.79710 0.21133 0.85839 0.87292 0.75781 0.06824 0.07755 0.11620 1.17456 0.81403 0.79827 0.23166 0.92288 0.81629 0.75001 0.07219 0.11796 0.13638 1.17427 0.81403 0.75443 0.32961 0.82756 0.85124 0.92562 -0.04580 0.02916 -0.04712 1.17441 0.81382 0.77952 0.29107 0.85570 0.88788 0.80812 0.05601 0.07987 0.01279 1.17420 0.81401 0.73113 0.60636 0.87490 0.91914 0.87107 0.07949 0.19260 0.12781 1.17439 0.81400 0.75803 0.52737 0.87726 0.85224 0.89108 0.08864 0.20199 0.14571 1.17427 0.81408 0.74644 0.52460 0.87661 0.86951 0.91437 0.09707 0.21423 0.12816 1.17443 0.81393 0.77033 0.32015 0.87602 0.84365 0.84103 -0.09407 -0.04747 0.03717 1.17434 0.81416 0.75209 0.51725 0.88496 0.84584 0.90411 0.10743 0.10287 0.14361 1.17441 0.81400 0.75821 0.50100 0.89556 0.88682 0.83069 -0.02775 0.17883 0.21760 1.17440 0.81408 0.75598 0.53540 0.88991 0.84590 0.88001 0.15815 0.14223 0.02717 1.17430 0.81412 0.74788 0.51272 0.88307 0.90956 0.85378 0.08381 0.18894 0.22130 1.17433 0.81420 0.74977 0.49880 0.90461 0.89485 0.84054 0.10802 0.13909 0.14329 1.17441 0.81412 0.75828 0.51106 0.91099 0.88122 0.82132 0.14006 0.02206 0.16739 1.17433 0.81426 0.75198 0.68584 0.98193 0.86667 0.80285 0.21039 0.13134 0.11743 0.49970 0.15481 0.50457 0.23128 0.49936 0.21772 0.51515 0.23554 0.51812 0.23324 0.51829 0.24762 0.51652 0.23594 0.51798 0.25156 0.51924 0.25379 0.52001 0.24856 0.51876 0.25632 0.50377 0.20629 0.48131 0.16138 0.51632 0.25662 0.51626 0.25598 0.51299 0.23654 -0.9034 1.7133 0.6598 2.0461 -134.0075 -131.3948 -131.4982 -16.3460 5.7261 -7.2361 -1.7074 0.9054 0.8020 -16.3460 5.7261 -7.2361 -79.0484 -33.1594 -12.9762 -6.1915 43.2257 54.1692 -42.9077 9.5323 -1.6999 52.8781 -8946.4764 -1664.2542 -1173.7919 176.5812 -304.1570 463.7864 -33.7426 -395.8690 -49.9169 -1761.2376 -1662.5859 -441.0885 5.4077 -84.2111 181.9076 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 0 312.2584999999998 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305857 0.000000 5.091007 4.698897 0.000000 4.459175 3.069913 4.302896 0.000000 3.842662 2.369822 2.375784 2.718418 0.000000 3.155402 2.980399 6.983989 5.565200 4.991864 0.000000 1.929099 2.493363 3.670730 4.120944 2.388279 3.494616 0.000000 2.918184 3.668530 2.498142 4.449884 2.390704 5.029148 1.540681 0.000000 2.842028 1.255351 3.558766 3.004351 1.415093 3.578339 1.530680 2.445015 0.000000 3.953504 3.569141 1.248294 3.694558 1.431224 5.738124 2.451523 1.531458 2.369652 0.000000 5.065916 2.931665 2.951717 2.384803 1.438528 5.871775 3.775505 3.780815 2.511533 2.532659 0.000000 5.330189 3.255149 3.962874 1.393856 2.463733 6.127623 4.499474 4.672967 3.170665 3.560947 1.424823 0.000000 1.840094 4.120473 6.498970 6.041424 5.177530 2.471042 2.928892 4.098445 3.952204 5.323553 6.427074 6.809851 0.000000 6.281047 3.942899 3.278313 3.687596 2.474697 6.840881 4.758815 4.599450 3.578303 3.231418 1.406836 2.457372 7.508296 0.000000 6.710860 4.403670 4.988850 2.492574 3.757877 7.259132 5.884013 6.028192 4.497624 4.802774 2.451670 1.415380 8.153306 2.831332 0.000000 2.859287 3.946470 7.223910 6.336731 5.553578 1.384058 3.556063 4.963407 4.178276 5.992421 6.649659 7.000841 1.436182 7.650203 8.242215 0.000000 7.489909 4.943831 4.454711 4.227786 3.765998 7.880873 6.086696 5.968329 4.798875 4.558951 2.444031 2.838322 8.749465 1.412844 2.456605 8.808381 0.000000 2.799698 5.476818 7.220987 7.233547 6.258551 3.754093 3.904792 4.736529 5.158298 6.143634 7.589635 8.031070 1.414426 8.641113 9.406833 2.477190 9.935447 0.000000 7.662995 5.120248 5.182919 3.756455 4.252977 8.051607 6.548680 6.564616 5.158444 5.197338 2.814599 2.445980 9.021234 2.439718 1.413037 9.058004 1.411829 10.265682 0.000000 4.166796 5.258812 8.498793 7.753871 6.900302 2.443297 4.845630 6.173868 5.533198 7.285178 7.999902 8.391029 2.450333 8.926227 9.604105 1.432642 10.083923 2.816223 10.376945 0.000000 4.130490 6.477102 8.491152 8.488812 7.470978 4.260345 5.107598 5.994403 6.299155 7.405418 8.784583 9.253412 2.460480 9.776292 10.603592 2.876493 11.067036 1.411077 11.429369 2.454837 0.000000 4.659102 6.368574 9.053660 8.700468 7.734803 3.731667 5.483096 6.606860 6.441110 7.895228 8.950181 9.396470 2.823226 9.889215 10.675851 2.473710 11.119004 2.433763 11.463808 1.405099 1.417586 0.000000 5.291362 4.108833 5.669359 1.465871 4.178992 6.230757 5.352980 5.780158 4.298932 5.120426 3.730114 2.451154 6.824036 4.906567 2.900634 7.049570 5.146914 8.011357 4.312555 8.425520 9.229726 9.397039 0.000000 2.447975 2.825600 4.379162 5.047686 3.135365 3.148407 1.101737 2.222999 2.163558 3.213928 4.466401 5.309293 2.686514 5.263643 6.639588 3.087153 6.607466 3.599862 7.188288 4.204906 4.599285 4.836063 6.266436 0.000000 3.654950 4.413730 2.829576 5.485069 3.167343 5.510399 2.219259 1.103149 3.239062 2.169793 4.506905 5.566503 4.458523 5.077288 6.869804 5.306456 6.476651 4.887321 7.247562 6.355292 6.015053 6.658288 6.848965 2.413690 0.000000 2.846853 4.362494 2.842099 4.627995 3.107230 5.521154 2.210613 1.103709 3.187551 2.153233 4.404102 5.075293 4.209451 5.336871 6.436218 5.301632 6.638901 4.655974 7.101836 6.505847 5.994406 6.793692 5.821483 2.996319 1.774831 0.000000 6.430717 4.270633 3.079867 4.544594 2.689765 6.972047 4.705130 4.406173 3.755448 3.121540 2.161138 3.441971 7.516461 1.094391 3.925604 7.676888 2.185816 8.562008 3.438483 8.879024 9.644160 9.773030 5.858731 5.048877 4.650544 5.251632 0.000000 7.189294 5.028488 5.890937 2.780433 4.645634 7.711486 6.609930 6.828638 5.244378 5.685270 3.449552 2.185421 8.655108 3.925071 1.093823 8.723361 3.442322 9.919411 2.173379 10.082328 11.115299 11.172306 2.595749 7.407088 7.739131 7.132123 5.019383 0.000000 8.431567 5.841900 5.069316 5.321296 4.649001 8.715639 6.916843 6.724726 5.688344 5.309209 3.434553 3.932397 9.619519 2.177275 3.448411 9.642686 1.094114 10.781619 2.181295 10.869299 11.876365 11.901535 6.220038 7.345494 7.103436 7.443549 2.521003 4.344958 0.000000 2.882197 5.915073 6.955328 7.299695 6.319524 4.630203 4.023643 4.524130 5.398125 5.987888 7.688333 8.134184 2.163004 8.757332 9.536306 3.458110 10.073344 1.095403 10.410437 3.911494 2.180710 3.433930 8.093305 3.911078 4.650141 4.217387 8.668965 10.050637 10.927055 0.000000 8.708589 6.108609 6.185014 4.653363 5.348446 8.991344 7.635241 7.655095 6.226746 6.271753 3.910121 3.434305 10.060398 3.434117 2.169615 10.048889 2.176878 11.323348 1.095551 11.352354 12.476345 12.473553 4.967156 8.263123 8.328965 8.174410 4.348560 2.489025 2.514314 11.480690 0.000000 5.038366 5.574009 9.186235 8.215968 7.432044 2.667316 5.568107 6.967377 6.041751 7.960762 8.416074 8.778258 3.444716 9.272135 9.902231 2.182550 10.353548 3.913479 10.627016 1.097259 3.447387 2.173003 8.831079 4.881808 7.150752 7.395123 9.237454 10.357670 11.101188 5.008750 11.554077 0.000000 4.976606 7.504662 9.164473 9.407936 8.344894 5.354566 5.960665 6.674740 7.242971 8.146136 9.696536 10.191570 3.450941 10.676671 11.561874 3.970715 11.994794 2.179698 12.386521 3.448300 1.094226 2.190688 10.148738 5.469070 6.599822 6.574611 10.502243 12.079301 12.792704 2.519119 13.445135 4.353447 0.000000 5.754861 7.345678 10.085663 9.755158 8.770861 4.605087 6.534998 7.642173 7.470133 8.935630 9.971413 10.431207 3.919481 10.869078 11.689087 3.459041 12.089177 3.430544 12.452465 2.163544 2.182141 1.096296 10.427575 5.828037 7.626906 7.844314 10.720668 12.182081 12.843296 4.346932 13.450052 2.489879 2.526029 0.000000 4.169679 3.488330 7.757840 6.171480 5.668635 1.017028 4.381582 5.914126 4.284797 6.525401 6.406941 6.634293 3.381406 7.272772 7.646916 2.080019 8.219683 4.555617 8.373067 2.627791 4.829096 4.026731 6.756251 3.946072 6.347386 6.477549 7.405282 8.069967 9.002726 5.506994 9.252338 2.412348 5.907316 4.722100 0.000000 2.762207 1.998427 6.168398 4.555213 4.072657 1.027731 2.883491 4.411653 2.673562 4.932863 4.889259 5.101479 2.735287 5.912668 6.245560 2.125112 6.933882 4.136891 7.064215 3.390942 4.904495 4.589414 5.279132 2.793568 5.028306 4.932946 6.124665 6.711046 7.807176 4.842236 8.014784 3.691407 5.985485 5.529976 1.748583 0.000000 5.809958 4.144107 6.397765 2.129460 4.652349 6.183758 5.831984 6.448020 4.628204 5.783677 4.060637 2.755443 7.158430 5.109139 2.891874 7.164770 5.189344 8.430333 4.241012 8.482329 9.558333 9.564754 1.106348 6.627632 7.484911 6.619871 6.097260 2.424007 6.221433 8.641953 4.775324 8.754475 10.530957 10.550371 6.553441 5.262836 0.000000 6.148082 5.074728 5.873391 2.131909 4.754932 7.309884 6.149891 6.356234 5.127778 5.545466 4.136386 2.795129 7.773297 5.167614 2.888365 8.088273 5.216278 8.902978 4.242371 9.477790 10.165783 10.407854 1.107014 7.118389 7.411945 6.314662 6.165659 2.366947 6.242628 8.893033 4.754733 9.914485 11.048535 11.451993 7.853520 6.348117 1.813024 0.000000 4.805588 4.281492 6.021585 2.046227 4.557660 5.945169 5.255389 5.762048 4.446714 5.370890 4.427762 3.320958 6.323045 5.718829 3.969478 6.629827 6.118645 7.435975 5.374552 7.978358 8.645763 8.869604 1.099221 6.182531 6.860053 5.655488 6.588769 3.690160 7.205555 7.485975 6.061618 8.441164 9.527373 9.895640 6.533692 5.072258 1.804720 1.805624 0.000000 0.5412604 0.1216412 0.1141822 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= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12787 LenP2D= 39656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.42D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1388.84425110181 -1388.65461421118 0.189636890628 -1389.15368616266 -0.499071951474 -1389.20362096243 -0.049934799768 -1389.27874817948 -0.075127217057 -1389.29020121264 -0.011453033159 -1389.29137995508 -0.001178742437 -1389.29144897631 -0.000069021228 -1389.29146651724 -0.000017540936 -1389.29171512446 -0.000248607217 -1389.29172163033 -0.000006505868 -1389.29171823106 0.000003399266 -1389.29172277163 -0.000004540569 -1389.29172293097 -0.000000159333 -1389.29172293374 -0.000000002779 -1389.29172293398 -0.000000000233 -1389.29172293403 -0.000000000057 -1389.29172293402 0.000000000011 -1389.29172293 18 1.384652339798e+03 -7.301021172352e+03 2.505959375858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -3.55429165e-01 6.74047753e-01 2.59565753e-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 16 8 8 8 7 7 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 -0.007959441 0.009677954 -0.046457316 0.012312569 0.061376317 0.031317762 -0.057330624 -0.033672021 -0.028463171 0.007879414 -0.004273184 -0.002397830 0.004525120 0.003753355 -0.004598100 -0.003684129 -0.003220077 -0.001431649 -0.012084936 -0.011756659 0.015783010 0.001749900 -0.013688398 -0.004330768 -0.031976811 -0.062388910 -0.022584975 0.049353673 0.033918134 0.029993637 0.001008256 -0.003104108 0.003756667 0.007622520 -0.010993749 0.007811686 0.023404371 0.000157334 0.012554339 0.003623980 -0.004405229 0.002457580 -0.000736050 0.003390681 -0.004209255 0.002687441 0.015564649 0.006080078 -0.007060030 -0.001015780 0.009383701 -0.000571660 -0.006780686 -0.003134344 -0.008608271 0.005690953 0.001196760 -0.008725706 0.004241913 -0.001330174 0.012667294 -0.004779343 0.003706520 0.012191267 -0.006898115 0.003387548 0.012435825 -0.007259244 -0.003211421 -0.000551599 0.006045735 -0.006527318 -0.003111071 0.002322593 0.000399241 -0.002405036 0.003633788 0.004420797 0.001851117 -0.002122221 0.001142723 -0.001027238 0.003650306 -0.004321850 -0.002877808 -0.000245739 0.003577283 -0.001799885 -0.000515938 -0.001938752 -0.002810217 0.001909347 0.000269315 0.000616777 0.005990930 0.003638543 0.004092131 -0.004745821 -0.001036168 0.002844852 0.000682576 0.001846674 0.005102362 0.007545099 0.006868241 -0.002399206 -0.003359319 -0.001814773 -0.001371653 0.008531739 -0.000528374 -0.006648826 0.001516828 -0.005404560 -0.002228669 0.005624313 -0.005871306 0.062388910 0.014993575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1389.31698425062 -1389.31699500995 -0.000010759332 -1389.31699486886 0.000000141089 -1389.31699507139 -0.000000202531 -1389.31699509104 -0.000000019651 -1389.31699509635 -0.000000005310 -1389.31699509650 -0.000000000150 -1389.31699509650 -0.000000000002 -1389.31699510 8 1.383422312100e+03 -7.240013468185e+03 2.476148477565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -88.090691 -18.804526 -18.770594 -18.767472 -14.071485 -13.995774 -10.029907 -10.029256 -9.981169 -9.958996 -9.958534 -9.958178 -9.953846 -9.931862 -9.926651 -9.921420 -9.920485 -9.918588 -9.912494 -9.905323 -9.903920 -9.898966 -9.892973 -7.691256 -5.714908 -5.709983 -5.699848 -0.993071 -0.981255 -0.972227 -0.892586 -0.836870 -0.794095 -0.764933 -0.755619 -0.709566 -0.695520 -0.685604 -0.660175 -0.648739 -0.644353 -0.615363 -0.588361 -0.566700 -0.551644 -0.549594 -0.530355 -0.518746 -0.482664 -0.473515 -0.463607 -0.455354 -0.447835 -0.441747 -0.424429 -0.422154 -0.418341 -0.411216 -0.404665 -0.398970 -0.386975 -0.384438 -0.383089 -0.377790 -0.374407 -0.370191 -0.365579 -0.347946 -0.345902 -0.341159 -0.332503 -0.329192 -0.315426 -0.304546 -0.293873 -0.287046 -0.280539 -0.269137 -0.263564 -0.248621 -0.235142 -0.228532 -0.223168 -0.204285 -0.201790 -0.169203 -0.083562 -0.060155 -0.044383 -0.037830 -0.031136 -0.017250 0.010045 0.031740 0.033174 0.076067 0.080086 0.083589 0.086784 0.096966 0.101886 0.112525 0.115881 0.121421 0.125281 0.129470 0.138044 0.139655 0.143999 0.145409 0.150149 0.157118 0.162898 0.164500 0.172390 0.182635 0.189124 0.199520 0.202715 0.210331 0.213121 0.221492 0.228771 0.232073 0.238289 0.243327 0.248501 0.252128 0.259375 0.270857 0.272242 0.278702 0.283158 0.286294 0.290456 0.304480 0.305072 0.314523 0.321237 0.333547 0.339024 0.342839 0.346415 0.352119 0.358860 0.360197 0.364456 0.368535 0.372497 0.376541 0.382071 0.387139 0.388537 0.390443 0.392816 0.402568 0.403841 0.411988 0.415759 0.423160 0.428175 0.428689 0.432251 0.443625 0.445642 0.455356 0.460497 0.469196 0.475554 0.482649 0.501009 0.502181 0.512668 0.518242 0.524909 0.532548 0.537661 0.543075 0.594025 0.596192 0.602282 0.611150 0.618479 0.620888 0.621798 0.636801 0.650185 0.657050 0.666659 0.690140 0.698501 0.714847 0.722372 0.727147 0.755888 0.772875 0.781912 0.790799 0.814678 0.818636 0.846296 0.864292 0.872426 0.876991 0.887032 0.905947 0.921369 0.924969 0.931207 0.935198 0.950006 0.969209 0.974812 0.986397 0.998816 1.009801 1.030086 1.044792 1.054888 1.062461 1.068406 1.092327 1.108204 1.112428 1.134315 1.150181 1.152215 1.159519 1.188359 1.200490 1.218367 1.257467 1.271703 1.313351 1.371681 1.406977 1.435804 1.460539 1.490583 1.500047 1.667382 1.733856 1.787283 5.145775 5.197280 5.263785 7.491732 22.278580 22.296324 22.389788 22.450658 22.507606 22.533582 22.544121 22.566236 22.574758 22.583103 22.650491 22.655625 22.658611 22.662579 22.675519 22.765907 22.777410 31.512822 31.530225 41.528747 41.550579 41.554142 191.743228 121.096139 29.116187 29.116713 29.116837 22.043508 22.045985 15.956492 15.957262 15.955518 15.955173 15.956587 15.958223 15.957212 15.954840 15.955687 15.954570 15.955897 15.954515 15.955818 15.955375 15.956298 15.955147 15.956191 18.393446 17.453415 17.460821 17.473815 2.362511 2.554070 2.659280 2.251667 1.825128 1.546976 1.639574 1.540729 1.776708 1.705726 1.676352 1.706949 1.771236 1.663967 1.991618 1.604856 1.631356 1.560150 1.452782 1.604115 1.494105 1.518360 1.193498 1.324201 1.395198 1.673499 1.381077 1.443007 1.319473 1.355342 1.486657 1.492256 1.505829 1.467792 1.385388 1.453597 1.526855 1.567256 1.736857 1.927865 1.164863 1.427720 1.312402 1.497092 1.448954 1.460536 1.579909 1.936247 1.680114 1.745685 1.228462 1.926796 2.299415 1.455929 1.715641 1.991695 1.738942 1.856068 1.503153 2.216025 1.701049 1.604133 1.591844 1.752728 1.593424 1.765700 2.130460 2.275144 1.405651 1.652752 1.467111 1.513651 1.468777 1.420695 1.756394 1.602965 1.295217 1.380023 1.339029 1.218286 1.278005 1.529052 1.277179 1.554031 1.591175 1.875459 1.242910 1.813088 1.615115 1.775201 1.510703 1.426153 1.429782 1.569223 1.560846 1.136556 1.337867 1.423106 1.355482 1.647983 1.346007 1.519135 1.577327 1.615359 1.622567 1.534229 1.560053 1.314816 1.936079 1.322929 1.873058 2.002323 1.875681 1.510586 1.584756 1.665820 1.774546 1.851645 1.950470 1.591703 1.771870 1.736889 2.128703 1.891742 1.823332 1.840224 2.087335 1.719691 1.907834 1.604678 1.797299 1.845129 2.060284 2.080474 1.793712 1.905365 1.968970 2.117300 2.302605 2.096705 2.491806 1.947471 1.961567 2.071670 1.919147 2.971318 2.198028 2.036873 2.390238 2.099917 2.092524 2.077004 2.526574 2.423647 2.172255 2.587748 2.907027 2.463108 1.980508 2.240964 2.163987 2.155475 2.714417 2.831434 2.423884 2.526401 2.466483 2.513908 2.657290 2.558925 2.687358 2.590168 2.640484 2.885931 2.883376 2.896500 2.805069 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22731 0.97851 1.00721 1.07489 0.89155 1.78906 1.81103 1.79434 0.21236 0.20898 0.21239 0.57950 0.86032 0.63675 0.31690 0.91459 0.54163 1.13250 0.85917 0.97305 0.86428 1.30025 1.05673 1.02482 0.42633 0.22315 0.36298 1.13254 0.85913 0.97989 0.85119 1.15689 1.20618 1.00935 0.28631 0.34785 0.35395 1.13231 0.85937 0.94371 0.90312 1.17824 1.16843 1.08821 0.37606 0.34792 0.26680 1.15924 0.83088 0.82506 0.75588 0.97679 0.98668 1.11783 0.12184 0.11755 0.43885 1.15905 0.83132 0.81254 0.77695 1.01296 1.02746 1.11173 0.26607 0.29659 0.40696 1.17436 0.81402 0.70660 0.80826 0.87171 0.85623 0.87855 0.13186 0.10855 0.24007 1.17422 0.81415 0.72473 0.65533 0.84346 0.90283 0.95159 0.05184 0.12493 0.25718 1.17459 0.81398 0.79713 0.22486 0.85731 0.88116 0.72604 0.04461 0.04885 0.13757 1.17462 0.81405 0.79779 0.25359 0.91706 0.82425 0.71779 0.06924 0.12381 0.15706 1.17428 0.81405 0.75475 0.33186 0.82855 0.86256 0.91011 -0.07054 0.02915 -0.01829 1.17444 0.81384 0.77645 0.32043 0.83736 0.89050 0.80663 0.04776 0.06583 0.02774 1.17435 0.81406 0.72924 0.63858 0.83766 0.89933 0.85370 0.10588 0.17682 0.13676 1.17440 0.81402 0.75719 0.53738 0.88726 0.86281 0.86057 0.05750 0.18727 0.17854 1.17431 0.81412 0.74680 0.53230 0.87642 0.87316 0.88979 0.06256 0.20529 0.16727 1.17445 0.81400 0.76902 0.32171 0.87691 0.83227 0.84283 -0.11658 -0.01330 -0.01058 1.17438 0.81418 0.75197 0.53066 0.89628 0.84721 0.87364 0.11100 0.09547 0.15020 1.17444 0.81405 0.75780 0.52219 0.89492 0.87081 0.83202 -0.03896 0.18187 0.22571 1.17443 0.81411 0.75594 0.54452 0.89974 0.85027 0.84929 0.14128 0.12592 0.06961 1.17433 0.81415 0.74595 0.52839 0.88362 0.89322 0.85362 0.08138 0.19934 0.22295 1.17436 0.81423 0.74925 0.51176 0.90068 0.88124 0.83898 0.10648 0.14514 0.14769 1.17444 0.81415 0.75802 0.51992 0.91330 0.86207 0.82182 0.13215 0.04603 0.15779 1.17435 0.81430 0.74901 0.69111 0.98072 0.81824 0.83558 0.21840 0.11808 0.13290 0.50394 0.15342 0.50562 0.22647 0.50221 0.21101 0.51289 0.23886 0.51465 0.24228 0.51488 0.25231 0.51460 0.23962 0.51544 0.25607 0.51478 0.26932 0.51549 0.25623 0.51622 0.26158 0.49712 0.20607 0.47082 0.14610 0.51096 0.26085 0.51165 0.26655 0.51214 0.23508 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 S O O O N N 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 0.201610 -0.223259 -0.183273 -0.264187 -0.330594 -0.701627 -0.590228 -0.500262 0.293894 0.150751 0.383528 0.239020 -0.366378 -0.316948 -0.342003 0.509278 -0.244988 -0.234851 -0.225113 -0.396947 -0.269818 -0.199695 -0.532689 0.342643 0.267908 0.286782 0.248253 0.243073 0.232809 0.245777 0.228487 0.215901 0.228286 0.222197 0.296811 0.383084 0.228190 0.221797 0.252782 0.00000 -2.84840414e-01 9.29922243e-01 2.58844807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7240 2.3636 0.6579 2.5581 -132.7158 -134.3620 -131.4977 -15.3401 6.4009 -6.5420 0.1427 -1.5035 1.3608 -15.3401 6.4009 -6.5420 -77.4992 -5.2250 -4.8341 3.0595 50.7801 51.2533 -37.8024 8.6229 -10.4533 52.5573 -9378.6319 -1793.0910 -1009.9761 178.5792 -242.0634 441.5576 45.1336 -288.3943 37.2033 -1909.1605 -1773.5668 -403.7058 53.5555 -29.3499 203.0400 0 -1389.3169951 7.979E-9 9.32E-6 0.1061242,-1.1178492,1.011725,-11.4049652,4.7588899,-4.8638167 C01 [X(C17H16N2O3S1)] -0.2848404 0.9299222 0.2588448 @ -0.000015845 -0.000010259 -0.000000514 -0.000013579 -0.000026759 -0.000011274 -0.000006225 -0.000012439 -0.000002946 0.000002037 0.000013270 0.000006168 -0.000013220 -0.000026892 -0.000001811 0.000014591 -0.000005047 -0.000006907 0.000009651 0.000017685 -0.000016575 -0.000004645 -0.000002358 -0.000004695 0.000023120 0.000023952 0.000022996 -0.000000121 0.000026149 0.000004183 -0.000002825 0.000001431 0.000000297 -0.000010545 -0.000005553 -0.000004999 0.000023987 -0.000012596 0.000002935 0.000001883 -0.000006058 0.000010213 0.000005121 0.000002362 -0.000003898 -0.000017181 0.000020404 0.000001569 0.000000116 0.000001418 -0.000002562 -0.000024021 0.000002977 -0.000012873 -0.000000007 -0.000003571 0.000007227 -0.000004284 0.000007863 0.000005515 0.000013847 0.000009336 0.000007991 -0.000001311 -0.000010917 -0.000012727 -0.000005788 -0.000005046 -0.000000368 0.000003249 -0.000002450 -0.000000007 0.000000538 0.000002279 0.000001013 -0.000000573 -0.000003078 0.000001560 -0.000000014 0.000000485 -0.000001521 -0.000000744 -0.000000982 0.000005203 0.000001080 -0.000000758 0.000001869 0.000004971 0.000001875 -0.000000484 -0.000000056 -0.000001789 0.000004152 0.000004219 -0.000002709 -0.000002841 -0.000000339 0.000001548 -0.000002838 -0.000000239 0.000001255 -0.000002051 -0.000003909 -0.000001536 -0.000001752 0.000017595 0.000005571 0.000009534 0.000001006 -0.000002404 -0.000001064 0.000000391 0.000001550 0.000003805 -0.000001930 0.000001791 -0.000001523 312.2584999999998 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290282 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19264.inp" -scrdir="/scratch/" chk=000290282-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 000290282 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 32 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000126 0.000036 0.059133 0.013281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.017008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.1256703819 270 628 270 86 86 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 39 39 39 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 0 312.2584999999998 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305858 0.000000 5.091008 4.698896 0.000000 4.459175 3.069913 4.302895 0.000000 3.842663 2.369821 2.375784 2.718417 0.000000 3.155402 2.980399 6.983989 5.565200 4.991864 0.000000 1.929099 2.493364 3.670731 4.120944 2.388279 3.494617 0.000000 2.918184 3.668530 2.498143 4.449884 2.390705 5.029148 1.540681 0.000000 2.842028 1.255350 3.558766 3.004351 1.415094 3.578340 1.530681 2.445015 0.000000 3.953504 3.569140 1.248294 3.694558 1.431224 5.738124 2.451524 1.531459 2.369652 0.000000 5.065916 2.931664 2.951717 2.384803 1.438528 5.871775 3.775505 3.780816 2.511533 2.532659 0.000000 5.330188 3.255148 3.962874 1.393856 2.463732 6.127623 4.499474 4.672967 3.170665 3.560946 1.424822 0.000000 1.840095 4.120474 6.498971 6.041425 5.177531 2.471042 2.928893 4.098445 3.952205 5.323553 6.427074 6.809850 0.000000 6.281047 3.942899 3.278312 3.687596 2.474697 6.840881 4.758815 4.599450 3.578303 3.231418 1.406836 2.457373 7.508296 0.000000 6.710860 4.403670 4.988849 2.492574 3.757876 7.259132 5.884014 6.028193 4.497623 4.802774 2.451671 1.415381 8.153306 2.831333 0.000000 2.859286 3.946470 7.223909 6.336731 5.553577 1.384058 3.556063 4.963406 4.178275 5.992421 6.649658 7.000841 1.436181 7.650202 8.242214 0.000000 7.489909 4.943831 4.454711 4.227786 3.765998 7.880873 6.086697 5.968329 4.798874 4.558951 2.444031 2.838322 8.749465 1.412845 2.456605 8.808380 0.000000 2.799698 5.476818 7.220987 7.233548 6.258551 3.754093 3.904791 4.736528 5.158298 6.143634 7.589634 8.031069 1.414426 8.641113 9.406833 2.477190 9.935447 0.000000 7.662995 5.120247 5.182919 3.756455 4.252977 8.051607 6.548680 6.564616 5.158444 5.197338 2.814599 2.445981 9.021235 2.439719 1.413037 9.058004 1.411829 10.265682 0.000000 4.166796 5.258813 8.498793 7.753872 6.900302 2.443297 4.845630 6.173868 5.533199 7.285179 7.999901 8.391029 2.450332 8.926227 9.604105 1.432642 10.083923 2.816224 10.376946 0.000000 4.130490 6.477103 8.491153 8.488813 7.470979 4.260346 5.107598 5.994403 6.299156 7.405419 8.784583 9.253412 2.460480 9.776291 10.603592 2.876493 11.067036 1.411077 11.429369 2.454837 0.000000 4.659102 6.368575 9.053660 8.700468 7.734803 3.731667 5.483096 6.606859 6.441110 7.895228 8.950181 9.396470 2.823226 9.889215 10.675851 2.473711 11.119004 2.433763 11.463809 1.405099 1.417586 0.000000 5.291362 4.108833 5.669359 1.465871 4.178992 6.230757 5.352980 5.780159 4.298931 5.120426 3.730114 2.451153 6.824036 4.906567 2.900634 7.049570 5.146914 8.011357 4.312554 8.425520 9.229727 9.397040 0.000000 2.447976 2.825599 4.379163 5.047686 3.135365 3.148407 1.101737 2.223000 2.163558 3.213929 4.466401 5.309293 2.686514 5.263643 6.639588 3.087152 6.607467 3.599862 7.188288 4.204906 4.599285 4.836062 6.266436 0.000000 3.654951 4.413730 2.829576 5.485069 3.167344 5.510400 2.219259 1.103149 3.239063 2.169793 4.506905 5.566502 4.458524 5.077287 6.869804 5.306456 6.476651 4.887322 7.247563 6.355292 6.015053 6.658289 6.848965 2.413691 0.000000 2.846853 4.362494 2.842099 4.627996 3.107231 5.521154 2.210612 1.103709 3.187552 2.153233 4.404102 5.075293 4.209451 5.336871 6.436219 5.301631 6.638902 4.655974 7.101836 6.505847 5.994406 6.793692 5.821484 2.996319 1.774830 0.000000 6.430718 4.270633 3.079867 4.544593 2.689765 6.972047 4.705130 4.406173 3.755448 3.121540 2.161138 3.441971 7.516461 1.094391 3.925603 7.676888 2.185816 8.562008 3.438483 8.879024 9.644160 9.773030 5.858731 5.048878 4.650544 5.251632 0.000000 7.189294 5.028487 5.890937 2.780432 4.645633 7.711486 6.609930 6.828638 5.244377 5.685269 3.449552 2.185421 8.655108 3.925071 1.093823 8.723360 3.442322 9.919411 2.173379 10.082328 11.115299 11.172306 2.595749 7.407088 7.739131 7.132123 5.019383 0.000000 8.431567 5.841899 5.069315 5.321296 4.649000 8.715639 6.916843 6.724727 5.688344 5.309208 3.434552 3.932397 9.619520 2.177275 3.448410 9.642685 1.094114 10.781619 2.181295 10.869299 11.876365 11.901535 6.220037 7.345494 7.103436 7.443549 2.521003 4.344958 0.000000 2.882196 5.915073 6.955329 7.299695 6.319524 4.630203 4.023643 4.524129 5.398126 5.987888 7.688333 8.134184 2.163004 8.757331 9.536306 3.458110 10.073344 1.095402 10.410437 3.911494 2.180710 3.433930 8.093305 3.911078 4.650141 4.217387 8.668965 10.050637 10.927055 0.000000 8.708589 6.108608 6.185013 4.653362 5.348445 8.991343 7.635241 7.655095 6.226745 6.271753 3.910121 3.434305 10.060398 3.434117 2.169615 10.048888 2.176877 11.323347 1.095551 11.352354 12.476345 12.473553 4.967156 8.263123 8.328964 8.174410 4.348559 2.489024 2.514314 11.480689 0.000000 5.038367 5.574010 9.186235 8.215969 7.432044 2.667316 5.568108 6.967377 6.041752 7.960762 8.416074 8.778258 3.444715 9.272135 9.902231 2.182551 10.353548 3.913479 10.627017 1.097259 3.447387 2.173004 8.831079 4.881808 7.150752 7.395123 9.237454 10.357670 11.101188 5.008751 11.554077 0.000000 4.976606 7.504663 9.164474 9.407936 8.344894 5.354566 5.960665 6.674740 7.242971 8.146137 9.696536 10.191570 3.450941 10.676670 11.561874 3.970715 11.994795 2.179698 12.386521 3.448300 1.094226 2.190688 10.148738 5.469070 6.599823 6.574611 10.502243 12.079302 12.792704 2.519119 13.445135 4.353447 0.000000 5.754861 7.345678 10.085663 9.755158 8.770861 4.605088 6.534998 7.642173 7.470134 8.935630 9.971413 10.431207 3.919480 10.869078 11.689087 3.459042 12.089177 3.430544 12.452466 2.163544 2.182141 1.096296 10.427575 5.828037 7.626906 7.844314 10.720668 12.182081 12.843296 4.346932 13.450052 2.489879 2.526029 0.000000 4.169679 3.488330 7.757840 6.171480 5.668634 1.017028 4.381582 5.914125 4.284796 6.525401 6.406940 6.634292 3.381405 7.272771 7.646915 2.080019 8.219682 4.555617 8.373067 2.627791 4.829097 4.026731 6.756251 3.946072 6.347386 6.477548 7.405282 8.069967 9.002725 5.506994 9.252337 2.412348 5.907316 4.722100 0.000000 2.762208 1.998427 6.168399 4.555214 4.072658 1.027731 2.883492 4.411653 2.673562 4.932864 4.889259 5.101479 2.735287 5.912668 6.245560 2.125112 6.933883 4.136891 7.064215 3.390942 4.904496 4.589414 5.279133 2.793567 5.028307 4.932946 6.124665 6.711046 7.807176 4.842236 8.014784 3.691407 5.985485 5.529976 1.748582 0.000000 5.809958 4.144106 6.397765 2.129460 4.652349 6.183758 5.831985 6.448020 4.628204 5.783677 4.060637 2.755442 7.158430 5.109139 2.891874 7.164770 5.189344 8.430333 4.241012 8.482330 9.558334 9.564754 1.106347 6.627632 7.484912 6.619872 6.097260 2.424007 6.221433 8.641953 4.775324 8.754476 10.530957 10.550371 6.553441 5.262837 0.000000 6.148082 5.074727 5.873390 2.131908 4.754931 7.309884 6.149891 6.356234 5.127777 5.545465 4.136386 2.795128 7.773297 5.167613 2.888365 8.088272 5.216278 8.902977 4.242371 9.477790 10.165783 10.407853 1.107013 7.118389 7.411945 6.314662 6.165658 2.366947 6.242628 8.893033 4.754733 9.914485 11.048535 11.451992 7.853519 6.348117 1.813023 0.000000 4.805589 4.281492 6.021585 2.046227 4.557660 5.945169 5.255390 5.762048 4.446714 5.370890 4.427762 3.320957 6.323046 5.718830 3.969478 6.629827 6.118645 7.435976 5.374552 7.978359 8.645764 8.869605 1.099221 6.182532 6.860054 5.655489 6.588770 3.690160 7.205555 7.485975 6.061618 8.441165 9.527374 9.895641 6.533692 5.072259 1.804720 1.805624 0.000000 C17H16N2O3S 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 0 312.2584999999998 AuxInfo=1/0/N:23,22,17,19,21,20,14,15,18,8,16,11,12,13,7,10,9,6,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1/rA:39SO1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s5s7;s3s5s8;s5;s4s11;s1;s11;s12;s6s13;s14;s13;s15s17;s16;s18;s20s21;s4;s7;s8;s8;s14;s15;s17;s18;s19;s20;s21;s22;s6;s6;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5412604 0.1216412 0.1141822 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= 15225 NPrTT= 77558 LenC2= 12787 LenP2D= 39656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.42D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1388.86551060588 -1388.51810958458 0.347401021302 -1389.15931932598 -0.641209741407 -1389.26374298149 -0.104423655502 -1389.30967870554 -0.045935724056 -1389.31600885600 -0.006330150459 -1389.31684098174 -0.000832125735 -1389.31687883175 -0.000037850019 -1389.31689945108 -0.000020619329 -1389.31693565743 -0.000036206347 -1389.31693685247 -0.000001195044 -1389.31693352344 0.000003329034 -1389.31694082441 -0.000007300972 -1389.31694107361 -0.000000249197 -1389.31694107949 -0.000000005884 -1389.31694108000 -0.000000000509 -1389.31694108007 -0.000000000065 -1389.31694108002 0.000000000042 -1389.31694108 18 1.383422654361e+03 -7.240014610980e+03 2.476149345157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 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= 730000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.08D+02 9.19D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.66D+02 2.68D+00. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 7.75D-01 9.00D-02. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.07D-04 2.04D-03. 94 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 6.43D-08 1.81D-05. 15 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 9.27D-12 3.68D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.03D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.054 2.005 195.407 13.046 8.129 168.185 546.356 7.889 407.142 32.739 34.629 332.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5367.900S 2018-04-12T14:45:17.000+02:00 -88.09067 -18.80453 -18.77058 -18.76748 -14.07148 -13.99576 -10.02990 -10.02925 -9.98116 -9.95899 -9.95854 -9.95818 -9.95383 -9.93187 -9.92664 -9.92142 -9.92048 -9.91858 -9.91249 -9.90530 -9.90391 -9.89895 -9.89296 -7.69124 -5.71489 -5.70997 -5.69983 -0.99307 -0.98126 -0.97222 -0.89258 -0.83686 -0.79409 -0.76493 -0.75561 -0.70956 -0.69552 -0.68560 -0.66017 -0.64874 -0.64435 -0.61536 -0.58836 -0.56670 -0.55164 -0.54959 -0.53035 -0.51874 -0.48266 -0.47351 -0.46360 -0.45535 -0.44783 -0.44175 -0.42443 -0.42215 -0.41833 -0.41122 -0.40466 -0.39897 -0.38697 -0.38444 -0.38308 -0.37779 -0.37440 -0.37019 -0.36558 -0.34794 -0.34590 -0.34115 -0.33250 -0.32919 -0.31542 -0.30454 -0.29387 -0.28704 -0.28053 -0.26912 -0.26356 -0.24862 -0.23514 -0.22853 -0.22316 -0.20428 -0.20178 -0.16919 -0.08356 -0.06015 -0.04437 -0.03782 -0.03113 -0.01725 0.01006 0.03174 0.03319 0.07608 0.08010 0.08359 0.08678 0.09696 0.10190 0.11253 0.11588 0.12143 0.12530 0.12948 0.13806 0.13966 0.14400 0.14542 0.15017 0.15713 0.16290 0.16449 0.17239 0.18265 0.18913 0.19952 0.20274 0.21034 0.21312 0.22150 0.22881 0.23212 0.23831 0.24337 0.24851 0.25216 0.25941 0.27091 0.27225 0.27876 0.28314 0.28634 0.29051 0.30449 0.30512 0.31453 0.32125 0.33356 0.33910 0.34289 0.34646 0.35215 0.35886 0.36023 0.36449 0.36857 0.37249 0.37655 0.38208 0.38715 0.38858 0.39046 0.39288 0.40261 0.40390 0.41201 0.41579 0.42317 0.42822 0.42871 0.43226 0.44365 0.44564 0.45537 0.46057 0.46919 0.47556 0.48268 0.50105 0.50217 0.51265 0.51825 0.52492 0.53254 0.53765 0.54309 0.59404 0.59620 0.60229 0.61113 0.61849 0.62089 0.62179 0.63677 0.65019 0.65703 0.66666 0.69016 0.69850 0.71484 0.72242 0.72713 0.75590 0.77290 0.78192 0.79080 0.81468 0.81859 0.84629 0.86432 0.87245 0.87703 0.88703 0.90596 0.92138 0.92497 0.93121 0.93521 0.95001 0.96920 0.97479 0.98640 0.99886 1.00983 1.03007 1.04479 1.05489 1.06246 1.06841 1.09228 1.10821 1.11245 1.13433 1.15025 1.15227 1.15956 1.18837 1.20051 1.21838 1.25747 1.27173 1.31339 1.37175 1.40697 1.43584 1.46054 1.49060 1.50008 1.66735 1.73388 1.78728 5.14581 5.19727 5.26381 7.49175 22.27858 22.29634 22.38979 22.45066 22.50761 22.53359 22.54413 22.56624 22.57476 22.58311 22.65049 22.65563 22.65862 22.66259 22.67553 22.76591 22.77742 31.51283 31.53024 41.52874 41.55059 41.55414 191.74325 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 S O O O N N 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 0.201612 -0.223330 -0.183246 -0.264247 -0.330770 -0.701712 -0.590232 -0.500245 0.294009 0.150879 0.383515 0.239019 -0.366347 -0.316927 -0.341921 0.509424 -0.245050 -0.234691 -0.225082 -0.397087 -0.269816 -0.199773 -0.532711 0.342663 0.267909 0.286751 0.248237 0.243060 0.232841 0.245723 0.228476 0.215900 0.228281 0.222194 0.296814 0.383086 0.228198 0.221807 0.252789 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 S O O O N N C C C C C C C C C C C C C C C C C 0.201612 -0.223330 -0.183246 -0.264247 -0.330770 -0.021812 -0.247569 0.054415 0.294009 0.150879 0.383515 0.239019 -0.366347 -0.068691 -0.098861 0.509424 -0.012210 0.011032 0.003394 -0.181186 -0.041535 0.022421 0.170083 0.00000 -3.85470226e-01 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