Gaussian 09 GINC-KIMIK2030 CBGUSER 000188883 EM64L-G09RevD.01 25-Oct-2017 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 230.22089999999992 0 1 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4990.inp" -scrdir="/scratch/" chk=000188883.chk nprocshared=4 mem=7GB #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 000188883 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 10 10 5 10 12 7 8 9 6 18 19 11 20 21 22 23 24 25 26 27 28 29 30 13 14 31 32 33 15 34 16 35 17 36 17 37 38 1.8812 1.8035 1.2129 1.4869 1.3819 1.4792 1.516 1.5222 1.5159 1.5401 1.1115 1.1181 1.5032 1.1078 1.1115 1.0964 1.0972 1.1045 1.0983 1.0982 1.0988 1.1044 1.0972 1.0966 1.4039 1.4028 1.107 1.102 1.105 1.3967 1.0893 1.3979 1.0875 1.399 1.089 1.3981 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 10 1 1 1 7 7 8 3 3 3 6 6 18 5 5 5 11 11 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 2 6 6 13 3 3 3 31 31 32 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 12 7 8 9 8 9 9 6 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 3 13 14 14 31 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 105.1257 119.0586 117.7484 122.0463 107.9358 101.6999 107.9317 112.8132 112.8004 112.8242 111.7622 108.9693 108.4554 110.7102 109.8309 106.9682 110.2069 110.4203 109.6541 111.0881 110.3669 104.9867 112.756 111.2928 111.4585 107.2709 107.109 106.6274 112.6219 112.6442 110.4625 107.4097 106.6708 106.6705 111.4975 111.3044 112.7607 106.6202 107.0702 107.2577 122.7316 112.8577 124.371 119.9906 120.4 119.6085 110.418 110.6722 111.9317 107.3604 108.4689 107.8326 120.0788 119.9427 119.9785 120.0574 120.1597 119.7827 120.2275 119.8268 119.9457 120.2434 119.8105 119.9461 119.7842 120.0841 120.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 10 10 10 12 12 12 5 5 12 12 5 5 5 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 6 6 14 14 6 6 13 13 11 11 34 34 11 11 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 10 10 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 2 3 6 18 19 6 18 19 1 2 1 2 31 32 33 31 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 61.6523 -179.4524 -60.5463 -1.9799 175.8185 -90.4159 146.9098 30.8031 77.601 -45.0734 -161.18 174.2083 -8.0354 6.7283 -175.5155 130.4778 11.7434 -108.5726 -61.8858 179.3797 59.0637 55.7775 176.3759 -64.7307 -55.7768 64.8217 -176.285 174.9281 -64.4735 54.4198 60.925 -60.7467 -179.9179 176.2836 54.6119 -64.5594 -54.4335 -176.1052 64.7235 64.9676 -176.1146 -55.5218 -54.1854 64.7324 -174.6747 176.5251 -64.557 56.0358 -178.7882 -55.6855 59.5266 -57.1122 65.9904 -178.7974 60.7933 -176.104 -60.8919 -81.105 98.5462 156.1835 -24.1653 40.1561 -140.1927 179.7926 -0.2101 0.1386 -179.8641 -179.8337 0.2844 -0.1812 179.9369 -0.0303 179.95 179.9723 -0.0474 0.1158 -179.8715 179.9982 0.0109 -0.036 179.9364 179.9837 -0.0439 -0.0067 -179.9791 179.9805 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9500 LenP2D= 29681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.04D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00149 0.00246 0.00471 0.00486 0.00554 0.00564 0.00837 0.00974 0.01509 0.01975 0.02047 0.02076 0.02087 0.02104 0.02108 0.02114 0.02116 0.02120 0.03260 0.04054 0.04263 0.04482 0.05284 0.05469 0.05491 0.05637 0.05696 0.05824 0.05892 0.05913 0.06298 0.06476 0.07071 0.07408 0.07699 0.08964 0.09380 0.12651 0.12815 0.14923 0.15939 0.15957 0.15980 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16008 0.16034 0.16074 0.16093 0.16135 0.16830 0.18463 0.20193 0.21714 0.21995 0.22002 0.22086 0.23374 0.23648 0.24791 0.24927 0.25251 0.25434 0.28428 0.30033 0.30650 0.30803 0.31552 0.31946 0.32423 0.32483 0.32809 0.32897 0.33030 0.33130 0.33363 0.33465 0.33555 0.33841 0.33886 0.33920 0.34016 0.34077 0.34132 0.34282 0.34490 0.34893 0.34943 0.35012 0.35095 0.35184 0.36359 0.41634 0.41675 0.45174 0.45256 0.45842 0.46016 0.48473 0.50369 0.90170 RFO step: Lambda=-1.87242495D-08. 1 2 0.00126567 0.00000085 0.00000055 0.00000009 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 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 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 3.69029 3.54715 2.39079 2.79985 2.61703 2.78601 2.91299 2.92021 2.91324 2.94253 2.08994 2.08313 2.87406 2.09105 2.08967 2.08673 2.09437 2.08168 2.08764 2.08761 2.09128 2.08168 2.09423 2.08677 2.68363 2.68005 2.08677 2.08354 2.09164 2.66880 2.07377 2.67211 2.07404 2.67392 2.07111 2.67162 2.07128 2.07078 1.79838 2.05324 2.07440 2.14866 1.91046 1.78870 1.91177 1.94242 1.95947 1.94321 1.96975 1.89368 1.88196 1.92127 1.90476 1.89051 1.93907 1.90925 1.87738 1.92678 1.93021 1.87949 1.93865 1.90387 1.93365 1.88877 1.90533 1.89246 1.94711 1.94628 1.89880 1.89554 1.88688 1.88741 1.93335 1.90326 1.93866 1.89403 1.90430 1.88918 2.15363 1.97606 2.15349 2.09805 2.11609 2.06840 1.93310 1.89477 1.95985 1.88905 1.88882 1.89673 2.10853 2.08236 2.09227 2.10962 2.08351 2.09003 2.09726 2.09205 2.09387 2.09603 2.09292 2.09423 2.08653 2.09833 2.09832 1.07942 -3.14061 -1.07598 -0.01448 3.12508 -1.58498 2.56414 0.52013 1.43475 -0.69932 -2.74333 3.08914 -0.05449 0.07499 -3.06863 2.40967 0.33790 -1.75962 -0.86084 -2.93261 1.25305 1.00362 3.08406 -1.11718 -0.96108 1.11936 -3.08188 3.13061 -1.07213 1.00981 1.06361 -1.05934 -3.13953 3.10401 0.98107 -1.09913 -0.97867 -3.10161 1.10138 1.11695 -3.08293 -1.00236 -1.00930 1.07401 -3.12861 3.08282 -1.11705 0.96352 3.11787 -1.03371 1.00304 -1.04680 1.08480 3.12155 1.02584 -3.12575 -1.08900 -1.34002 1.76238 2.82179 -0.35900 0.74352 -2.43727 3.10457 -0.04541 0.00111 3.13431 -3.10403 0.04499 -0.00098 -3.13515 -0.00164 3.13652 -3.13479 0.00336 0.00138 -3.13629 3.13552 -0.00215 0.00200 3.13944 -3.13615 0.00129 -0.00188 -3.13931 3.13579 -0.00165 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -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 0.00000 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 0.00000 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 0.00024 -0.00006 0.00001 -0.00004 -0.00001 -0.00007 -0.00008 -0.00006 0.00009 -0.00002 0.00001 -0.00009 0.00001 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00014 0.00013 0.00006 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00008 0.00000 0.00012 0.00000 -0.00008 0.00004 -0.00009 -0.00007 -0.00005 0.00013 0.00001 0.00007 0.00005 0.00007 0.00002 -0.00001 0.00000 -0.00013 0.00003 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00012 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00011 0.00002 -0.00007 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00010 0.00011 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-0.00006 0.00007 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00008 0.00002 -0.00006 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00006 -0.00009 -0.00011 0.00176 0.00180 0.00174 0.00181 0.00185 0.00179 -0.00015 -0.00017 -0.00020 -0.00022 0.00062 0.00053 0.00061 0.00065 0.00057 0.00065 0.00036 0.00042 0.00034 0.00034 0.00041 0.00032 0.00035 0.00041 0.00033 -0.00009 -0.00011 -0.00010 -0.00010 -0.00012 -0.00010 -0.00012 -0.00015 -0.00013 -0.00029 -0.00041 -0.00036 -0.00026 -0.00038 -0.00033 -0.00026 -0.00039 -0.00033 -0.00020 -0.00013 -0.00012 -0.00026 -0.00018 -0.00018 -0.00027 -0.00020 -0.00019 -0.00251 -0.00279 -0.00246 -0.00274 -0.00262 -0.00291 -0.00024 -0.00012 0.00004 0.00015 0.00023 0.00028 -0.00005 0.00000 -0.00001 0.00001 -0.00013 -0.00011 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 3.69031 3.54743 2.39070 2.79988 2.61709 2.78596 2.91294 2.92016 2.91320 2.94260 2.08993 2.08313 2.87399 2.09106 2.08965 2.08675 2.09440 2.08170 2.08766 2.08763 2.09130 2.08170 2.09425 2.08678 2.68364 2.68007 2.08674 2.08356 2.09166 2.66882 2.07377 2.67211 2.07405 2.67393 2.07111 2.67164 2.07129 2.07079 1.79837 2.05309 2.07449 2.14872 1.91044 1.78871 1.91179 1.94245 1.95944 1.94322 1.96971 1.89366 1.88206 1.92127 1.90471 1.89052 1.93899 1.90918 1.87734 1.92693 1.93020 1.87955 1.93869 1.90394 1.93368 1.88876 1.90530 1.89234 1.94714 1.94630 1.89883 1.89552 1.88684 1.88737 1.93340 1.90328 1.93870 1.89390 1.90431 1.88919 2.15362 1.97600 2.15356 2.09802 2.11610 2.06841 1.93307 1.89477 1.95983 1.88913 1.88884 1.89667 2.10853 2.08228 2.09235 2.10961 2.08351 2.09004 2.09725 2.09207 2.09386 2.09603 2.09294 2.09421 2.08654 2.09833 2.09831 1.07943 -3.14057 -1.07592 -0.01457 3.12496 -1.58322 2.56594 0.52187 1.43656 -0.69747 -2.74154 3.08899 -0.05466 0.07480 -3.06886 2.41029 0.33843 -1.75901 -0.86019 -2.93204 1.25370 1.00398 3.08448 -1.11684 -0.96074 1.11977 -3.08156 3.13096 -1.07172 1.01014 1.06352 -1.05945 -3.13963 3.10392 0.98095 -1.09923 -0.97879 -3.10175 1.10125 1.11665 -3.08334 -1.00272 -1.00956 1.07363 -3.12893 3.08256 -1.11744 0.96318 3.11767 -1.03384 1.00292 -1.04706 1.08462 3.12137 1.02557 -3.12594 -1.08919 -1.34253 1.75959 2.81933 -0.36174 0.74089 -2.44018 3.10433 -0.04553 0.00115 3.13447 -3.10380 0.04526 -0.00103 -3.13515 -0.00165 3.13652 -3.13492 0.00325 0.00141 -3.13625 3.13551 -0.00215 0.00199 3.13942 -3.13617 0.00125 -0.00188 -3.13930 3.13579 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.004908 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.244810e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 10 10 5 10 12 7 8 9 6 18 19 11 20 21 22 23 24 25 26 27 28 29 30 13 14 31 32 33 15 34 16 35 17 36 17 37 38 1.9528 1.8771 1.2652 1.4816 1.3849 1.4743 1.5415 1.5453 1.5416 1.5571 1.106 1.1023 1.5209 1.1065 1.1058 1.1043 1.1083 1.1016 1.1047 1.1047 1.1067 1.1016 1.1082 1.1043 1.4201 1.4182 1.1043 1.1026 1.1068 1.4123 1.0974 1.414 1.0975 1.415 1.096 1.4138 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 10 1 1 1 7 7 8 3 3 3 6 6 18 5 5 5 11 11 20 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 2 6 6 13 3 3 3 31 31 32 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 12 7 8 9 8 9 9 6 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 3 13 14 14 31 32 33 32 33 33 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 103.0396 117.6421 118.8546 123.1089 109.4615 102.4848 109.5362 111.2926 112.2696 111.3379 112.8581 108.5 107.8283 110.0806 109.1348 108.3182 111.1008 109.3921 107.5661 110.3966 110.5926 107.6871 111.0763 109.0838 110.7897 108.2184 109.1672 108.43 111.5611 111.5134 108.7933 108.6063 108.1102 108.1407 110.7731 109.0487 111.0769 108.5198 109.1084 108.2419 123.3939 113.2199 123.386 120.2094 121.243 118.5106 110.7585 108.5623 112.2913 108.2346 108.2213 108.6746 120.8097 119.3102 119.8784 120.8724 119.3761 119.7501 120.1643 119.8656 119.9698 120.0937 119.9153 119.9906 119.5492 120.2254 120.2251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 10 10 10 12 12 12 5 5 12 12 5 5 5 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 6 6 14 14 6 6 13 13 11 11 34 34 11 11 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 10 10 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 2 3 6 18 19 6 18 19 1 2 1 2 31 32 33 31 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 61.8462 -179.9438 -61.6489 -0.8296 179.0537 -90.8126 146.9142 29.8011 82.2053 -40.0679 -157.181 176.9946 -3.1222 4.2969 -175.8198 138.0637 19.3602 -100.8191 -49.3226 -168.0261 71.7946 57.503 176.7037 -64.0097 -55.066 64.1347 -176.5788 179.3706 -61.4287 57.8578 60.9403 -60.6955 -179.8819 177.8468 56.2111 -62.9754 -56.0734 -177.7091 63.1044 63.9962 -176.6389 -57.4309 -57.8287 61.5362 -179.2559 176.6326 -64.0025 55.2054 178.641 -59.2275 57.4698 -59.9771 62.1544 178.8516 58.7764 -179.0922 -62.3949 -76.7774 100.977 161.6765 -20.5691 42.6003 -139.6453 177.8786 -2.6019 0.0635 179.5829 -177.8478 2.5776 -0.0563 -179.6308 -0.0938 179.7091 -179.6105 0.1924 0.0793 -179.6961 179.6522 -0.1231 0.1148 179.8768 -179.6879 0.0741 -0.1074 -179.8695 179.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22089999999992 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.662569 0.000000 2.664286 2.296415 0.000000 1.881187 3.055955 4.188982 0.000000 4.076138 2.809361 1.486881 5.397692 0.000000 4.799143 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5.671885 5.440715 2.514341 4.673213 0.000000 6.875760 4.606786 4.595938 7.657271 3.258624 2.550164 7.260480 9.117100 7.714435 5.052548 1.420118 5.674404 0.000000 7.393293 5.855509 4.791102 8.665160 3.491025 2.561631 8.457447 9.956964 8.954640 5.775023 1.418222 5.279708 2.439422 0.000000 8.261473 5.923486 5.923287 9.006542 4.517340 3.853010 8.590394 10.486273 8.969838 6.419463 2.462865 6.949139 1.412267 2.820608 0.000000 8.699433 6.942479 6.077932 9.880896 4.689695 3.862417 9.626792 11.227164 10.059828 7.004995 2.463504 6.631855 2.821856 1.414019 2.444176 0.000000 9.086199 6.975280 6.562565 10.036617 5.113612 4.370957 9.689721 11.469973 10.070329 7.284488 2.850638 7.366123 2.450491 2.450085 1.414977 1.413762 0.000000 4.812770 3.748734 2.111443 6.270794 1.105951 2.197790 6.590107 7.480117 6.373897 3.299547 2.790964 2.677043 3.648654 3.336244 4.698363 4.461156 5.041490 0.000000 4.377436 2.379376 2.100109 5.352494 1.102346 2.182908 5.474650 6.760651 5.271530 2.536058 2.765321 3.416215 2.976993 3.899672 4.187765 4.889624 5.011268 1.790148 0.000000 5.060728 4.223942 2.783079 6.487044 2.189344 1.106536 6.334306 7.617850 7.090447 3.763609 2.170386 3.066351 3.445080 2.678044 4.621561 4.082694 4.879951 2.542654 3.094021 0.000000 4.613911 3.045147 2.740531 5.573158 2.164896 1.105808 5.144354 6.881225 6.083067 3.080990 2.172319 3.698782 2.755861 3.384230 4.132167 4.577776 4.880157 3.087973 2.500184 1.786265 0.000000 3.019495 3.731009 4.833237 2.195407 5.834521 5.959725 1.104251 2.772075 3.521550 3.705349 7.261420 5.383843 7.497700 8.479922 8.854610 9.703589 9.874041 6.817532 5.886641 6.188454 5.131189 0.000000 3.855272 3.987635 5.706512 2.172936 6.590796 6.910634 1.108295 2.816120 2.809546 4.371573 8.060608 6.503802 8.020265 9.390749 9.295889 10.504886 10.466630 7.584331 6.351056 7.365507 6.070210 1.792464 0.000000 3.075924 2.370967 4.185706 2.189767 4.897995 5.152682 1.101576 3.508877 2.804703 2.904291 6.270188 5.177876 6.250606 7.608756 7.552551 8.713593 8.693221 5.936133 4.656203 5.683283 4.313290 1.797666 1.792689 0.000000 2.901924 5.053968 5.564356 2.205255 6.934273 7.786034 3.517542 1.104732 2.789629 4.571910 9.177870 5.652617 9.560270 10.273724 10.920358 11.552914 11.850108 7.548041 6.988365 7.955376 7.390139 3.790582 3.831104 4.365880 0.000000 2.898710 5.048020 5.568810 2.204643 6.920621 7.429595 2.788969 1.104716 3.517734 4.570205 8.872715 5.632960 9.305697 9.971578 10.702372 11.288942 11.623350 7.674576 7.094850 7.492331 6.870024 2.555199 3.163976 3.793784 1.794327 0.000000 3.758826 5.270862 6.362509 2.171296 7.598878 8.245756 2.802223 1.106658 2.804230 5.146234 9.576807 6.722505 9.775465 10.794667 11.116656 12.025971 12.175982 8.390705 7.518347 8.519885 7.632453 3.126332 2.615439 3.818111 1.790302 1.790634 0.000000 3.077295 2.384056 4.172479 2.189676 4.921113 5.861153 2.804257 3.509360 1.101578 2.903363 6.872618 5.204729 6.780090 8.165853 7.987723 9.196768 9.121733 5.691616 4.411955 6.527148 5.413079 3.818287 3.158550 2.598229 3.794865 4.365435 3.819428 0.000000 3.855951 3.996566 5.697137 2.172539 6.608749 7.455759 2.809883 2.815404 1.108218 4.371431 8.539648 6.525120 8.441673 9.849411 9.654999 10.910927 10.827241 7.394703 6.174872 8.036492 6.897797 3.819056 2.603944 3.160020 3.161838 3.830829 2.616051 1.793640 0.000000 3.020657 3.743535 4.811971 2.195547 5.865071 6.972048 3.521536 2.774170 1.104270 3.702391 8.124479 5.425223 8.233165 9.308303 9.473067 10.424251 10.501883 6.455287 5.559413 7.455898 6.655043 4.367809 3.819489 3.818211 2.557363 3.791459 3.130783 1.797028 1.792684 0.000000 2.670111 4.009623 2.132366 4.582483 3.376936 4.358214 5.429673 5.198618 5.102076 2.779573 5.686862 1.104269 6.605318 6.310055 7.875945 7.631201 8.331805 3.436715 4.069786 4.168307 4.667864 5.461139 6.473101 5.368620 4.987188 5.221371 6.274142 5.032126 6.195860 4.891001 0.000000 4.049388 4.434343 2.103353 5.914579 2.582674 3.329518 6.464788 6.747304 6.386314 3.387570 4.449209 1.102563 5.574047 4.787836 6.724732 6.089330 6.949385 2.268755 3.553639 2.950227 3.996654 6.447317 7.549966 6.147581 6.671175 6.721200 7.798602 6.063954 7.481827 6.310674 1.788016 0.000000 3.094747 4.103138 2.153277 4.954366 3.168498 3.477969 5.328937 5.639426 5.816433 2.945818 4.910803 1.106849 5.992686 5.476730 7.296973 6.880505 7.684071 3.450530 4.102926 2.968924 3.685667 5.072815 6.434323 5.173979 5.734963 5.389973 6.696099 5.682103 6.850199 5.914891 1.791339 1.795067 0.000000 6.369868 3.881048 4.394523 6.914275 3.244946 2.746419 6.441318 8.412670 6.903156 4.550916 2.178718 5.653728 1.097390 3.434120 2.177813 3.919226 3.443653 3.885284 2.710577 3.783168 2.588545 6.765079 7.123046 5.389683 8.910661 8.663054 8.990111 5.941653 7.551717 7.500443 6.504769 5.751972 5.983601 0.000000 7.331035 6.191312 4.752721 8.781563 3.651341 2.767356 8.660542 9.965888 9.190919 5.886646 2.177852 4.928218 3.435013 1.097535 3.918124 2.178126 3.442515 3.349567 4.318490 2.442507 3.685308 8.586595 9.655989 7.910482 10.228337 9.896019 10.870705 8.496306 10.143180 9.478807 5.961910 4.312786 5.029094 4.341940 0.000000 8.818382 6.296360 6.637689 9.363560 5.279465 4.725569 8.881443 10.879703 9.208068 6.964898 3.452652 7.777148 2.176512 3.916576 1.095983 3.438509 2.180071 5.532907 4.766205 5.580000 4.848964 9.226330 9.482581 7.805373 11.348477 11.162695 11.424217 8.180468 9.795953 9.755675 8.655711 7.626305 8.156642 2.504710 5.014087 0.000000 9.537465 7.934215 6.881361 10.818152 5.539924 4.738773 10.603931 12.122802 11.030169 7.904474 3.453206 7.267329 3.917917 2.178701 3.438931 1.096076 2.179279 5.171699 5.834654 4.773938 5.514457 10.636290 11.509912 9.721034 12.411851 12.146197 12.958424 10.191150 11.911450 11.349878 8.256161 6.608751 7.484808 5.015280 2.505273 4.346461 0.000000 10.156306 7.983141 7.629880 11.067911 6.169030 5.466726 10.703367 12.518206 11.044885 8.339493 3.946443 8.429536 3.444116 3.444187 2.182670 2.181572 1.095808 6.043978 6.013388 5.956576 5.956307 10.909776 11.445787 9.686624 12.898097 12.692500 13.202917 10.068256 11.772595 11.474020 9.381408 7.974074 8.763627 4.349262 4.348421 2.514102 2.513274 0.000000 1.0993110 0.1508821 0.1393498 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 9457 LenP2D= 29444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.12D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.72002523844 -1072.60044461425 0.119580624194 -1072.97135201087 -0.370907396625 -1072.92492778183 0.046424229041 -1073.08603858957 -0.161110807740 -1073.13904898191 -0.053010392336 -1073.14040363550 -0.001354653588 -1073.14084269488 -0.000439059389 -1073.14084857718 -0.000005882293 -1073.14086088245 -0.000012305271 -1073.14085993168 0.000000950768 -1073.14086134260 -0.000001410920 -1073.14086137690 -0.000000034303 -1073.14086144528 -0.000000068380 -1073.14086144774 -0.000000002450 -1073.14086144782 -0.000000000081 -1073.14086144784 -0.000000000019 -1073.14086145 17 1.069336614255e+03 -5.117974112018e+03 1.674775686720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58383667e-01 7.36216900e-01 -3.97234628e-03 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011047796 0.035079452 0.002449487 0.020614128 -0.077054951 0.000042665 0.011457689 0.011981298 -0.002199437 0.003990069 0.000319161 -0.000525542 -0.009325886 -0.007336051 -0.006877299 -0.004491211 -0.000030036 0.009886273 0.008492946 -0.012760832 0.009961309 -0.013116233 0.001372257 0.003025660 0.003002285 -0.013253333 -0.012385209 -0.001006913 0.055687959 -0.007412174 -0.007563874 0.004343895 0.006773121 -0.002965638 0.000387051 -0.002517383 -0.003169018 -0.003964327 -0.000392289 0.000492270 0.003073676 -0.000895947 0.002403580 -0.010798029 -0.001086932 0.007695224 0.007975271 -0.002221719 0.009436768 -0.002794336 -0.001755348 -0.001871735 -0.000632541 0.003247526 -0.001292871 0.008006451 0.004253181 0.000985546 0.001173785 -0.003423683 -0.000685481 -0.000378898 -0.005067019 -0.001643921 0.005346151 0.003232914 -0.006522628 -0.004736997 0.000308930 -0.001509040 0.001208767 -0.001785221 0.000605932 0.002086329 -0.004693821 0.002713349 0.002297001 0.003838624 -0.002215724 -0.005752324 0.000693407 -0.000420549 0.001149125 0.002172236 -0.005818188 -0.004548524 0.003051886 -0.002944047 0.005134484 -0.002261333 0.000096560 0.000143715 0.001692324 0.002209933 -0.003304716 -0.000762714 -0.000938600 0.000415067 0.000800248 -0.003957839 -0.003033100 0.001383614 -0.002305658 0.005944732 0.001053324 0.001414973 -0.004654498 -0.000131926 0.003888759 0.003365674 -0.000619457 0.005312839 -0.001457810 -0.000852277 0.077054951 0.010876771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.15436214488 -1073.15444174534 -0.000079600462 -1073.15437331781 0.000068427525 -1073.15437251587 0.000000801945 -1073.15437374818 -0.000001232309 -1073.15437377922 -0.000000031038 -1073.15437386575 -0.000000086531 -1073.15437386736 -0.000000001612 -1073.15437386755 -0.000000000190 -1073.15437386759 -0.000000000036 -1073.15437387 10 1.068489724057e+03 -5.080361305164e+03 1.656506360429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74107 1.22730 0.97841 1.00753 1.07433 0.86236 1.79027 1.79615 1.80821 0.21218 0.21175 0.21009 0.59343 0.66358 0.81504 0.40760 0.58598 0.93177 1.13251 0.85920 0.96930 0.86784 1.25014 1.04255 1.08894 0.40539 0.23281 0.41121 1.15919 0.83111 0.81882 0.68790 0.95480 0.94410 1.17778 0.08887 0.01764 0.40900 1.17459 0.81399 0.72582 0.62986 0.82050 0.78089 0.88576 0.04735 0.07115 0.07184 1.17436 0.81419 0.73597 0.64165 0.75655 0.96755 0.89746 0.04717 0.27246 0.13300 1.17426 0.81414 0.72336 0.69144 0.87059 0.92964 0.87756 0.09157 0.23268 0.13874 1.17425 0.81430 0.72403 0.69031 0.93758 0.90128 0.86914 0.22406 0.17930 0.14525 1.17427 0.81427 0.72471 0.69678 0.85820 0.91813 0.92683 0.12667 0.21358 0.22265 1.17425 0.81430 0.72405 0.69012 0.94556 0.88979 0.87266 0.23697 0.16254 0.14806 1.17458 0.81425 0.78562 0.38412 0.85865 0.85172 0.76470 0.12669 0.04925 0.19754 1.17442 0.81399 0.75628 0.39696 0.89691 0.91436 0.76275 -0.16094 -0.25092 0.18737 1.17425 0.81442 0.73393 0.70524 0.96348 0.76762 0.96015 0.20007 0.08056 0.22495 1.17439 0.81405 0.75173 0.55656 0.92481 0.92064 0.76680 0.13923 0.10066 0.24327 1.17440 0.81405 0.75168 0.55444 0.91040 0.92861 0.77065 0.05795 0.21129 0.25414 1.17442 0.81415 0.75578 0.52277 0.90822 0.93705 0.75727 -0.01931 0.14120 0.23836 1.17442 0.81416 0.75594 0.51762 0.92075 0.92260 0.75898 0.09039 0.03114 0.23760 1.17442 0.81418 0.75497 0.53257 0.92768 0.91070 0.76422 0.12836 -0.00877 0.24414 0.51465 0.25243 0.51023 0.21238 0.51455 0.27690 0.51048 0.25133 0.50986 0.27149 0.50854 0.29080 0.50576 0.21625 0.50928 0.26152 0.50931 0.26173 0.50802 0.27653 0.50578 0.21625 0.50859 0.29123 0.50979 0.27096 0.50824 0.23645 0.51181 0.26272 0.50970 0.24446 0.51491 0.23875 0.51661 0.25391 0.51611 0.25845 0.51628 0.26007 0.51594 0.25617 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.082942 -0.259884 -0.089196 -0.021730 -0.440353 -0.543978 -0.659507 -0.676092 -0.658297 -0.007117 0.508805 -0.624661 -0.392153 -0.427604 -0.229912 -0.223591 -0.242464 0.232924 0.277387 0.208546 0.238185 0.218656 0.200663 0.277989 0.229202 0.228964 0.215455 0.277969 0.200182 0.219254 0.255308 0.225464 0.245833 0.246345 0.229475 0.225442 0.223654 0.227892 0.00000 1.19502826e-01 7.73345125e-01 -4.41279139e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3037 1.9656 -0.1122 1.9921 -100.4904 -102.9850 -114.1556 3.1085 -3.7995 -1.3394 5.3866 2.8920 -8.2786 3.1085 -3.7995 -1.3394 94.2682 -12.3384 -60.8898 49.6775 -33.1276 -25.0698 12.7934 -6.4033 -22.0745 6.9121 -8309.1166 -1080.7833 -464.7590 -33.6796 74.5133 -148.3369 48.6398 213.7886 59.0189 -1594.8070 -1666.1452 -272.7572 13.0051 66.9706 -45.4141 0 -1073.1543739 9.744E-9 1.646E-5 4.0047688,2.1501447,-6.1549135,2.311087,-2.8248369,-0.9958071 C01 [X(C14H21N1O1S1)] 0.1195028 0.7733451 -0.0441279 @ -0.000033070 0.000020691 0.000000487 -0.000014583 0.000045236 -0.000003331 0.000006286 0.000066722 -0.000020136 -0.000006388 0.000003333 0.000005393 -0.000003702 -0.000021990 -0.000004733 0.000012937 -0.000009253 0.000003154 -0.000013302 0.000020125 -0.000015746 0.000021306 -0.000004455 -0.000008106 -0.000004420 0.000012708 0.000021821 0.000047143 -0.000108343 0.000020943 -0.000010664 0.000018025 0.000008327 -0.000014205 -0.000012728 -0.000030875 0.000001997 -0.000012441 0.000010689 -0.000005309 0.000000784 -0.000010212 -0.000004222 -0.000005524 0.000009375 0.000003399 0.000002010 -0.000002164 0.000004386 0.000002572 0.000002511 -0.000002922 -0.000004290 0.000001093 0.000004152 0.000001204 -0.000004426 -0.000004662 0.000007090 -0.000004798 -0.000000195 0.000002156 -0.000006157 0.000001273 0.000011188 0.000007987 0.000003509 -0.000002417 0.000011602 0.000005869 0.000001526 0.000010474 -0.000004027 -0.000000105 -0.000006109 -0.000003733 0.000007645 0.000000766 -0.000006563 -0.000000438 0.000004352 0.000003132 -0.000014086 0.000004239 0.000004129 -0.000014258 0.000009750 -0.000000143 -0.000008368 -0.000000715 0.000001422 -0.000010904 -0.000009199 0.000005158 -0.000003777 -0.000010944 0.000002190 0.000003905 -0.000010337 -0.000003979 0.000003238 0.000008965 -0.000001365 0.000005270 -0.000008783 0.000002718 -0.000002457 0.000012778 0.000002604 0.000001831 -0.000004571 0.000003847 -0.000001425 0.000006638 230.22089999999992 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188883 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5905.inp" -scrdir="/scratch/" chk=000188883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188883 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000263 0.000063 0.105274 0.027855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.894316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.2108767159 220 504 220 68 68 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 38 38 38 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 0 230.22089999999992 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781747 0.000000 2.736976 2.333823 0.000000 1.952816 3.130600 4.275699 0.000000 4.138787 2.781013 1.481619 5.446286 0.000000 4.916279 3.499807 2.532227 6.134421 1.557119 0.000000 2.862786 3.149225 4.659245 1.541489 5.607132 5.936515 0.000000 2.739748 4.634442 5.424448 1.545310 6.735127 7.414507 2.548369 0.000000 2.864180 3.159015 4.647435 1.541622 5.626953 6.552063 2.560064 2.549167 0.000000 1.877071 1.265150 1.384874 2.998495 2.452952 3.325829 3.361533 4.299387 3.360708 0.000000 6.345137 4.549677 3.864450 7.441546 2.538282 1.520889 7.166440 8.798331 7.691435 4.631602 0.000000 2.972956 3.684317 1.474294 4.855925 2.544997 3.324474 5.415573 5.671885 5.440714 2.514341 4.673214 0.000000 6.875760 4.606787 4.595938 7.657272 3.258624 2.550164 7.260480 9.117100 7.714435 5.052548 1.420118 5.674404 0.000000 7.393293 5.855509 4.791102 8.665160 3.491026 2.561631 8.457447 9.956964 8.954640 5.775023 1.418223 5.279709 2.439422 0.000000 8.261473 5.923486 5.923287 9.006541 4.517340 3.853011 8.590394 10.486273 8.969837 6.419464 2.462866 6.949139 1.412267 2.820608 0.000000 8.699432 6.942478 6.077932 9.880895 4.689695 3.862417 9.626792 11.227164 10.059828 7.004994 2.463504 6.631855 2.821855 1.414018 2.444177 0.000000 9.086198 6.975279 6.562565 10.036616 5.113612 4.370957 9.689721 11.469973 10.070328 7.284488 2.850638 7.366123 2.450490 2.450085 1.414977 1.413762 0.000000 4.812769 3.748734 2.111444 6.270794 1.105951 2.197790 6.590106 7.480117 6.373897 3.299547 2.790965 2.677044 3.648654 3.336245 4.698363 4.461156 5.041490 0.000000 4.377436 2.379375 2.100109 5.352493 1.102346 2.182908 5.474650 6.760651 5.271530 2.536058 2.765321 3.416216 2.976993 3.899672 4.187765 4.889624 5.011268 1.790148 0.000000 5.060727 4.223941 2.783079 6.487043 2.189343 1.106535 6.334305 7.617850 7.090446 3.763609 2.170386 3.066351 3.445080 2.678045 4.621561 4.082693 4.879952 2.542654 3.094021 0.000000 4.613910 3.045147 2.740531 5.573158 2.164897 1.105808 5.144354 6.881224 6.083067 3.080989 2.172319 3.698781 2.755862 3.384231 4.132168 4.577776 4.880157 3.087974 2.500184 1.786265 0.000000 3.019496 3.731010 4.833237 2.195407 5.834521 5.959726 1.104251 2.772076 3.521550 3.705349 7.261420 5.383843 7.497701 8.479923 8.854610 9.703589 9.874041 6.817533 5.886641 6.188454 5.131189 0.000000 3.855273 3.987636 5.706512 2.172937 6.590796 6.910634 1.108295 2.816120 2.809546 4.371573 8.060608 6.503802 8.020265 9.390749 9.295889 10.504885 10.466630 7.584331 6.351056 7.365507 6.070209 1.792463 0.000000 3.075924 2.370967 4.185705 2.189767 4.897994 5.152682 1.101576 3.508876 2.804702 2.904291 6.270187 5.177875 6.250606 7.608756 7.552551 8.713593 8.693220 5.936133 4.656202 5.683283 4.313290 1.797666 1.792689 0.000000 2.901925 5.053969 5.564356 2.205255 6.934272 7.786034 3.517541 1.104732 2.789630 4.571910 9.177870 5.652617 9.560271 10.273724 10.920358 11.552914 11.850108 7.548041 6.988365 7.955375 7.390138 3.790582 3.831104 4.365880 0.000000 2.898710 5.048020 5.568809 2.204642 6.920620 7.429595 2.788968 1.104715 3.517734 4.570204 8.872714 5.632960 9.305697 9.971578 10.702372 11.288942 11.623350 7.674576 7.094850 7.492330 6.870023 2.555200 3.163976 3.793784 1.794326 0.000000 3.758827 5.270862 6.362509 2.171296 7.598877 8.245756 2.802223 1.106658 2.804230 5.146234 9.576807 6.722505 9.775466 10.794668 11.116656 12.025971 12.175982 8.390704 7.518347 8.519885 7.632453 3.126332 2.615439 3.818111 1.790302 1.790635 0.000000 3.077295 2.384056 4.172479 2.189675 4.921113 5.861153 2.804256 3.509360 1.101578 2.903363 6.872618 5.204729 6.780091 8.165854 7.987723 9.196769 9.121733 5.691615 4.411955 6.527148 5.413080 3.818287 3.158549 2.598229 3.794865 4.365434 3.819428 0.000000 3.855952 3.996566 5.697137 2.172539 6.608749 7.455759 2.809883 2.815404 1.108218 4.371432 8.539649 6.525120 8.441674 9.849412 9.654999 10.910927 10.827241 7.394703 6.174873 8.036492 6.897797 3.819056 2.603944 3.160020 3.161838 3.830829 2.616050 1.793640 0.000000 3.020657 3.743535 4.811970 2.195546 5.865071 6.972048 3.521535 2.774170 1.104270 3.702391 8.124479 5.425223 8.233165 9.308303 9.473067 10.424250 10.501882 6.455286 5.559412 7.455897 6.655043 4.367809 3.819489 3.818210 2.557364 3.791458 3.130782 1.797027 1.792684 0.000000 2.670110 4.009622 2.132366 4.582482 3.376936 4.358213 5.429672 5.198617 5.102075 2.779573 5.686862 1.104269 6.605318 6.310056 7.875945 7.631201 8.331804 3.436715 4.069786 4.168306 4.667863 5.461139 6.473101 5.368619 4.987187 5.221370 6.274141 5.032125 6.195860 4.891000 0.000000 4.049387 4.434342 2.103353 5.914579 2.582674 3.329518 6.464787 6.747304 6.386314 3.387570 4.449209 1.102563 5.574048 4.787837 6.724732 6.089330 6.949385 2.268755 3.553640 2.950226 3.996654 6.447318 7.549966 6.147580 6.671174 6.721199 7.798601 6.063954 7.481828 6.310674 1.788016 0.000000 3.094746 4.103137 2.153277 4.954366 3.168498 3.477968 5.328937 5.639426 5.816433 2.945817 4.910802 1.106849 5.992686 5.476730 7.296973 6.880504 7.684071 3.450531 4.102926 2.968923 3.685666 5.072815 6.434323 5.173978 5.734963 5.389973 6.696099 5.682103 6.850199 5.914891 1.791339 1.795067 0.000000 6.369868 3.881048 4.394523 6.914275 3.244947 2.746420 6.441318 8.412670 6.903156 4.550916 2.178718 5.653729 1.097390 3.434120 2.177813 3.919226 3.443653 3.885284 2.710577 3.783168 2.588546 6.765080 7.123046 5.389684 8.910661 8.663054 8.990111 5.941653 7.551717 7.500443 6.504769 5.751973 5.983601 0.000000 7.331034 6.191311 4.752721 8.781563 3.651341 2.767356 8.660542 9.965888 9.190918 5.886646 2.177852 4.928218 3.435013 1.097535 3.918124 2.178125 3.442514 3.349567 4.318490 2.442508 3.685308 8.586595 9.655989 7.910482 10.228337 9.896019 10.870706 8.496306 10.143180 9.478806 5.961910 4.312786 5.029095 4.341940 0.000000 8.818381 6.296360 6.637689 9.363561 5.279466 4.725570 8.881443 10.879703 9.208068 6.964898 3.452653 7.777148 2.176512 3.916576 1.095982 3.438510 2.180071 5.532907 4.766206 5.580001 4.848965 9.226331 9.482581 7.805373 11.348477 11.162695 11.424217 8.180469 9.795953 9.755675 8.655711 7.626306 8.156642 2.504709 5.014087 0.000000 9.537464 7.934215 6.881361 10.818151 5.539924 4.738773 10.603931 12.122802 11.030168 7.904474 3.453206 7.267329 3.917917 2.178700 3.438931 1.096076 2.179279 5.171699 5.834654 4.773938 5.514458 10.636290 11.509912 9.721034 12.411851 12.146197 12.958424 10.191151 11.911450 11.349878 8.256161 6.608751 7.484807 5.015280 2.505272 4.346461 0.000000 10.156306 7.983141 7.629880 11.067911 6.169030 5.466727 10.703368 12.518206 11.044885 8.339493 3.946443 8.429536 3.444116 3.444187 2.182671 2.181573 1.095808 6.043979 6.013388 5.956577 5.956308 10.909777 11.445787 9.686624 12.898097 12.692500 13.202917 10.068256 11.772595 11.474020 9.381408 7.974075 8.763627 4.349262 4.348420 2.514102 2.513273 0.000000 C14H21NOS 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 0 230.22089999999992 AuxInfo=1/0/N:7,8,9,12,17,15,16,13,14,6,5,11,10,4,3,2,1/E:(1,2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:38SO1NCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s4;s4;s4;s1s2s3;s6;s3;s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0993110 0.1508821 0.1393498 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= 11026 NPrTT= 54375 LenC2= 9457 LenP2D= 29444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.12D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1072.74110415084 -1072.45439959017 0.286704560665 -1072.94781412035 -0.493414530171 -1072.97332007703 -0.025505956688 -1073.07885284079 -0.105532763752 -1073.14946554148 -0.070612700693 -1073.15359182615 -0.004126284674 -1073.15438898909 -0.000797162937 -1073.15444611953 -0.000057130445 -1073.15445712844 -0.000011008901 -1073.15437781749 0.000079310949 -1073.15437807948 -0.000000261989 -1073.15437806142 0.000000018055 -1073.15437827848 -0.000000217064 -1073.15437828910 -0.000000010612 -1073.15437829028 -0.000000001184 -1073.15437829043 -0.000000000150 -1073.15437829044 -0.000000000013 -1073.15437829 18 1.068489645936e+03 -5.080360976027e+03 1.656506075084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.54D+02 7.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.28D-01 7.64D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.61D-05 7.07D-04. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.04D-08 9.92D-06. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.93D-13 5.78D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.59D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.848 9.245 177.377 -11.678 8.116 112.498 391.583 11.532 368.184 -29.347 27.659 179.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.200S 2017-10-25T01:14:05.000+02:00 -88.07619 -18.73977 -14.03835 -10.01052 -9.94630 -9.93598 -9.93542 -9.91523 -9.90618 -9.90528 -9.90473 -9.90469 -9.90335 -9.90223 -9.88850 -9.87658 -9.87634 -7.67750 -5.70048 -5.69534 -5.68778 -0.95249 -0.86044 -0.77725 -0.74691 -0.71693 -0.67275 -0.67084 -0.65676 -0.63233 -0.61786 -0.61216 -0.58374 -0.54502 -0.52296 -0.49827 -0.47772 -0.45958 -0.44148 -0.42283 -0.41725 -0.40953 -0.40253 -0.39182 -0.38748 -0.38702 -0.37278 -0.36639 -0.36566 -0.35882 -0.35231 -0.34732 -0.34396 -0.32937 -0.32405 -0.31576 -0.31188 -0.31109 -0.29864 -0.29337 -0.29276 -0.29163 -0.26378 -0.22511 -0.22292 -0.20853 -0.20731 -0.19887 -0.03808 -0.03678 -0.01522 -0.00192 0.01974 0.07691 0.08463 0.09060 0.09414 0.10240 0.10604 0.11523 0.11998 0.12601 0.12778 0.13080 0.13143 0.13644 0.14322 0.15402 0.15969 0.16775 0.16789 0.17015 0.17450 0.17781 0.18239 0.18482 0.19432 0.19975 0.20882 0.21084 0.21279 0.22164 0.23121 0.23647 0.24837 0.25205 0.26437 0.27527 0.27603 0.27938 0.28678 0.28829 0.29540 0.29853 0.30780 0.31287 0.32185 0.32629 0.33252 0.33850 0.34948 0.35657 0.36325 0.36628 0.37398 0.37629 0.38333 0.39398 0.39930 0.40266 0.40492 0.40846 0.41335 0.43471 0.44316 0.45139 0.45474 0.47011 0.48440 0.49514 0.50271 0.50784 0.51047 0.53170 0.53836 0.56250 0.59661 0.61138 0.61803 0.62888 0.63954 0.64335 0.66923 0.67771 0.69522 0.72648 0.73980 0.75027 0.77437 0.80133 0.81174 0.85423 0.86629 0.88491 0.89681 0.91605 0.92763 0.93341 0.95839 0.96099 0.96988 0.99328 1.00785 1.03631 1.04627 1.05977 1.06559 1.07470 1.08349 1.09479 1.11535 1.12220 1.13188 1.14227 1.15885 1.16569 1.19601 1.21605 1.21914 1.23946 1.25635 1.26375 1.26942 1.29420 1.31899 1.39231 1.47967 1.49646 1.71026 5.15756 5.19371 5.35309 7.45989 22.31290 22.40221 22.48952 22.51824 22.54126 22.55504 22.58049 22.63805 22.64107 22.64355 22.65359 22.67803 22.68399 22.77689 31.50657 41.56099 191.71195 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.083015 -0.259850 -0.088952 -0.021562 -0.440474 -0.543879 -0.659824 -0.676109 -0.658163 -0.007547 0.508906 -0.624628 -0.392171 -0.427692 -0.229873 -0.223608 -0.242498 0.232954 0.277405 0.208489 0.238178 0.218740 0.200733 0.278044 0.229193 0.228968 0.215463 0.277939 0.200143 0.219213 0.255308 0.225453 0.245826 0.246352 0.229503 0.225436 0.223662 0.227907 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 S O N C C C C C C C C C C C C C C 0.083015 -0.259850 -0.088952 -0.021562 0.069886 -0.097212 0.037693 -0.002485 0.039132 -0.007547 0.508906 0.101959 -0.145819 -0.198189 -0.004437 0.000054 -0.014591 0.00000 1.52649408e-01 7.65515455e-01 6.97337993e-02 2.57848021e+02 9.24476108e+00 1.77377064e+02 -1.16776519e+01 8.11633378e+00 1.12497879e+02 -15.4053 -2.6332 -0.0013 0.0011 0.0023 5.4434 18.6438 23.8682 31.6405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1024 23.6674 31.4222 40.6799 56.6355 71.6095 85.1558 111.0595 135.9023 153.1532 203.0942 222.1827 240.3316 253.2091 264.5497 278.2259 287.8218 312.7358 341.8469 363.0648 378.0261 386.7174 402.9390 407.2225 448.3180 482.6278 500.7668 529.2917 593.1187 617.5382 626.6491 662.8066 706.0762 756.6645 784.2500 793.1824 814.4663 855.5982 897.0840 923.5776 928.6342 931.4325 958.6200 977.0398 989.8131 994.0929 1014.9930 1018.3158 1023.6745 1026.9861 1029.5967 1060.7065 1088.5744 1110.2903 1151.3196 1167.8874 1172.1477 1187.4536 1215.6350 1239.9412 1240.6067 1244.5551 1278.3370 1288.9598 1328.3403 1349.6043 1362.4920 1373.2617 1375.3660 1382.4398 1397.8813 1440.5137 1441.9513 1445.9023 1455.2016 1465.2531 1466.4650 1467.3511 1472.0686 1478.9117 1480.5946 1483.9949 1488.2095 1500.1071 1592.8559 1599.1095 1614.3696 2971.9746 2973.6542 2974.4359 2979.0320 2993.8027 3009.7105 3051.6554 3057.2483 3066.2273 3068.6452 3075.2324 3086.2009 3090.2931 3096.6872 3108.5581 3111.8525 3113.4402 3117.1811 3131.5400 3143.5158 3161.9971 3.7578 4.0207 3.5396 3.5842 3.2617 1.3573 3.7133 4.9907 3.3324 4.0184 1.0224 3.4417 2.7526 1.0965 1.8698 1.3913 2.8749 3.0877 2.8735 3.4395 3.0849 2.3951 2.8220 2.9440 5.3432 3.8029 3.2311 4.4451 5.0834 6.3944 10.0969 5.3341 1.7930 1.7874 1.2857 3.2460 3.6571 1.2466 2.7798 1.7363 1.5811 1.5774 1.2042 1.3868 6.1949 1.3380 2.2599 2.7319 1.4603 2.2065 1.4235 1.6716 1.6172 1.3050 1.5192 1.8125 1.0587 1.1181 2.4661 2.9553 2.9653 2.7712 1.6827 1.4257 1.2656 1.8483 1.2928 1.2033 1.2050 7.9593 1.2083 1.6618 1.3901 1.0462 1.1248 1.0497 1.0505 1.0493 1.0608 1.1382 1.0505 2.1504 1.0756 1.0517 6.0826 6.9821 6.1563 1.0386 1.0363 1.0368 1.0371 1.0592 1.0633 1.1007 1.0994 1.0958 1.0968 1.0972 1.1004 1.1028 1.1003 1.1004 1.0997 1.0871 1.0871 1.0908 1.0958 1.1015 0.0007 0.0013 0.0021 0.0035 0.0062 0.0041 0.0159 0.0363 0.0363 0.0555 0.0248 0.1001 0.0937 0.0414 0.0771 0.0635 0.1403 0.1779 0.1978 0.2671 0.2597 0.2110 0.2699 0.2876 0.6327 0.5219 0.4774 0.7337 1.0536 1.4367 2.3361 1.3806 0.5267 0.6030 0.4659 1.2032 1.4293 0.5377 1.3181 0.8726 0.8033 0.8063 0.6520 0.7800 3.5759 0.7790 1.3717 1.6691 0.9016 1.3712 0.8891 1.1081 1.1291 0.9478 1.1865 1.4566 0.8570 0.9289 2.1471 2.6770 2.6890 2.5290 1.6201 1.3956 1.3157 1.9835 1.4140 1.3370 1.3430 8.9623 1.3911 2.0318 1.7030 1.2886 1.4034 1.3278 1.3310 1.3311 1.3544 1.4668 1.3568 2.7901 1.4035 1.3944 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