Gaussian 09 GINC-KIMIK2032 CBGUSER 000035541 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 389.8855999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11496.inp" -scrdir="/scratch/" chk=000035541.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035541 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 35 32 32 32 32 14 14 14 14 14 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 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 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 23 19 21 20 22 19 20 11 12 19 13 14 20 21 22 22 23 21 23 15 24 25 16 26 27 17 28 29 18 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.7076 1.7793 1.7805 1.7776 1.7884 1.691 1.691 1.4646 1.4656 1.4089 1.4645 1.4656 1.409 1.3428 1.3428 1.3427 1.3428 1.3428 1.3428 1.5148 1.0964 1.0939 1.5148 1.0964 1.0927 1.5147 1.0936 1.0961 1.5146 1.0916 1.0964 1.0942 1.0949 1.0946 1.0941 1.095 1.0945 1.0948 1.0945 1.0945 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 20 11 11 12 13 13 14 21 22 21 6 6 6 15 15 24 6 6 6 16 16 26 7 7 7 17 17 28 7 7 7 18 18 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 2 2 4 3 3 5 2 2 8 3 3 8 1 1 9 2 3 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 22 12 19 19 14 20 20 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 6 6 5 7 7 8 10 10 8 9 9 9 10 10 102.1961 101.9541 113.6981 122.1858 124.089 113.6972 122.1866 124.0897 113.3666 113.3677 113.3737 111.4892 109.1323 110.3507 110.1712 109.6269 105.9197 111.4842 109.1709 110.8498 109.7632 109.8272 105.5714 111.4889 110.6948 109.2863 109.5982 109.7793 105.8348 111.4899 111.5588 108.7949 109.4376 109.7957 105.5864 111.8734 111.2292 110.2555 107.3899 107.9996 107.9333 111.8878 111.0893 110.2791 107.4493 108.0265 107.9541 111.3164 111.6019 110.3067 107.4489 107.9546 108.0608 111.549 111.4467 110.2616 107.5173 107.8731 108.039 117.48 117.1576 125.3591 117.3777 117.2589 125.3571 116.6913 116.6794 126.6291 116.6879 116.6754 126.6367 116.692 116.6816 126.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 22 22 20 20 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 14 14 22 22 21 21 23 23 22 22 23 23 21 21 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 21 21 20 20 22 22 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 21 21 22 22 22 22 23 23 21 21 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 6 8 10 5 7 8 9 15 24 25 15 24 25 16 26 27 16 26 27 2 4 2 4 17 28 29 17 28 29 18 30 31 18 30 31 3 5 3 5 2 10 3 9 3 8 1 10 2 8 1 9 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -89.3673 90.0048 -0.0045 -179.8395 90.861 -90.0064 -149.9971 29.9157 -89.7854 32.1411 148.1384 88.3928 -149.6807 -33.6833 -93.4571 27.9797 143.8622 88.4046 -150.1586 -34.2761 -179.3073 0.0096 -1.3216 177.9953 90.199 -147.5205 -31.339 -91.599 30.6815 146.863 86.5487 -150.7611 -34.6803 -91.6139 31.0764 147.1572 -179.0673 -0.0117 -1.0554 178.0002 -179.8427 -0.0264 179.923 0.0201 -179.9189 -0.016 179.828 0.0171 179.8437 0.0273 -179.8331 -0.0222 -59.7145 60.3818 -179.9185 178.9615 -60.9422 58.7575 62.7784 -177.1253 -57.4256 -59.8512 60.2342 179.8851 179.0568 -60.8577 58.7932 63.4137 -176.5008 -56.8499 -60.3911 59.6553 179.7922 176.6992 -63.2544 56.8825 60.8602 -179.0934 -58.9565 -60.3645 59.8221 179.7997 175.7376 -64.0758 55.9018 60.2798 -179.5336 -59.556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 258 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 43 43 43 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= 19701 NPrTT= 94066 LenC2= 15791 LenP2D= 45290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.65D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00566 0.00571 0.00572 0.00715 0.00775 0.00817 0.00839 0.00848 0.00985 0.01009 0.01061 0.01181 0.01464 0.01557 0.01906 0.02401 0.02419 0.02446 0.02592 0.02884 0.03437 0.04292 0.04370 0.04374 0.04427 0.04504 0.05114 0.05403 0.05474 0.05478 0.05586 0.05624 0.05635 0.05661 0.05675 0.05794 0.05804 0.05830 0.05840 0.09265 0.09425 0.09481 0.09585 0.11371 0.12740 0.12760 0.12862 0.12894 0.15340 0.15971 0.15999 0.16000 0.16000 0.16002 0.16007 0.16008 0.16017 0.16027 0.16028 0.16095 0.21405 0.21939 0.21968 0.22022 0.23264 0.24482 0.24949 0.24971 0.24985 0.24995 0.24999 0.25001 0.25169 0.25254 0.25406 0.25620 0.26412 0.26628 0.27482 0.27855 0.28581 0.30695 0.30878 0.30911 0.31214 0.32616 0.33951 0.34069 0.34091 0.34108 0.34173 0.34221 0.34250 0.34264 0.34272 0.34285 0.34289 0.34294 0.34299 0.34302 0.34306 0.34332 0.34341 0.34378 0.34421 0.35220 0.35672 0.36103 0.36258 0.36393 0.36530 0.36938 0.39044 0.41049 0.44809 0.49094 0.51545 0.52053 0.55953 0.56549 0.56616 0.58864 RFO step: Lambda=-4.75282555D-07. 1 2 3 0.00191236 0.00000249 0.00000000 0.00000087 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.41921 3.63633 3.40250 3.63994 3.40906 3.19905 3.19943 2.82342 2.81795 2.56830 2.82471 2.81733 2.56627 2.57487 2.57861 2.59492 2.55903 2.60407 2.54190 2.91353 2.08864 2.08549 2.91308 2.08778 2.07845 2.91365 2.08560 2.08862 2.91314 2.07817 2.08784 2.08357 2.08729 2.08799 2.08559 2.08825 2.08814 2.08705 2.08319 2.08800 2.08803 2.08568 2.08813 1.74594 1.74766 2.01269 2.07897 2.19020 2.01223 2.07902 2.19059 2.00880 1.98136 1.98457 1.95060 1.86963 1.88176 1.93855 1.92363 1.89751 1.96044 1.86206 1.90743 1.93106 1.93453 1.86449 1.95086 1.88218 1.86916 1.92437 1.93776 1.89733 1.96044 1.90522 1.86133 1.93618 1.93123 1.86555 1.92334 1.94656 1.91493 1.89229 1.89426 1.89138 1.93231 1.94576 1.91728 1.89159 1.88964 1.88572 1.94674 1.92561 1.91387 1.89116 1.89129 1.89404 1.94654 1.93271 1.91702 1.89129 1.88557 1.88911 2.03961 2.01269 2.22899 2.03652 2.01430 2.23062 2.09619 2.00749 2.17950 2.01868 2.08176 2.18275 2.02120 2.03356 2.22840 -1.70244 1.50007 -0.25449 2.89106 1.68037 -1.51968 -2.76947 0.37134 -1.58874 0.53834 2.57785 1.50068 -2.65543 -0.61592 -1.57230 0.54646 2.55633 1.62528 -2.53915 -0.52928 3.10354 0.03065 -0.09598 3.11431 1.58635 -2.57887 -0.53960 -1.50261 0.61535 2.65462 1.56204 -2.56607 -0.55644 -1.63604 0.51904 2.52867 -3.11111 -0.03564 0.08894 -3.11877 3.10701 -0.03896 -3.13502 0.00741 -3.11378 0.02695 3.11283 -0.03681 -3.11458 0.03119 -3.13969 0.01000 -1.08174 1.02086 3.11669 3.11453 -1.06605 1.02978 1.01044 3.11304 -1.07432 -1.12461 0.98266 3.07244 3.07979 -1.09612 0.99366 1.01471 3.12198 -1.07142 -1.02298 1.07984 -3.11811 -3.11635 -1.01353 1.07170 1.06298 -3.11738 -1.03215 -0.98219 1.12550 -3.07212 -3.11985 -1.01216 1.07341 1.09578 -3.07971 -0.99415 0.00002 0.00003 0.00008 0.00006 0.00010 0.00006 0.00006 0.00006 0.00001 0.00002 0.00003 0.00005 0.00011 0.00002 0.00002 0.00003 0.00005 0.00002 0.00003 0.00004 -0.00003 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00016 -0.00003 0.00008 -0.00005 -0.00009 -0.00002 0.00010 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00006 0.00000 0.00006 -0.00015 0.00019 -0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 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-0.00018 0.00029 -0.00024 0.00005 0.00037 0.00044 0.00044 0.00038 0.00046 0.00045 0.00030 0.00037 0.00037 0.00018 0.00020 0.00020 0.00020 0.00022 0.00022 0.00012 0.00014 0.00014 -0.00037 -0.00030 -0.00035 -0.00027 -0.00021 -0.00026 -0.00036 -0.00030 -0.00035 -0.00030 -0.00029 -0.00031 -0.00021 -0.00020 -0.00021 -0.00029 -0.00029 -0.00030 -0.00011 0.00007 0.00054 0.00019 0.00054 0.00019 0.00034 0.00018 0.00010 -0.00020 0.00011 0.00011 -0.00020 0.00011 0.00004 0.00011 0.00015 0.00001 0.00015 0.00020 0.00000 0.00003 0.00012 0.00001 -0.00006 0.00017 0.00001 0.00002 0.00011 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00003 0.00012 0.00022 -0.00001 0.00006 -0.00005 -0.00003 0.00008 -0.00010 -0.00023 -0.00009 -0.00004 0.00008 -0.00003 -0.00002 -0.00004 -0.00014 0.00015 -0.00010 0.00023 -0.00005 0.00008 -0.00028 0.00015 0.00014 -0.00014 0.00000 -0.00022 -0.00003 0.00025 0.00016 -0.00010 0.00009 -0.00005 -0.00009 -0.00002 -0.00008 -0.00009 -0.00019 0.00007 0.00020 0.00010 -0.00013 -0.00004 -0.00022 0.00010 0.00017 0.00013 -0.00004 -0.00015 -0.00015 0.00017 0.00004 0.00015 -0.00007 0.00005 -0.00029 0.00013 0.00007 0.00012 0.00000 0.00001 0.00001 -0.00030 0.00031 0.00001 0.00005 -0.00022 0.00017 -0.00019 -0.00002 0.00021 0.00004 -0.00001 -0.00003 0.00041 0.00012 -0.00019 0.00182 -0.00033 0.00005 -0.00046 -0.00148 -0.00030 -0.00032 -0.00016 -0.00026 -0.00028 -0.00013 0.00067 0.00086 0.00113 0.00062 0.00081 0.00109 0.00011 -0.00021 0.00015 -0.00017 -0.00046 -0.00074 -0.00051 0.00039 0.00011 0.00034 -0.00075 -0.00077 -0.00079 -0.00165 -0.00167 -0.00169 -0.00019 0.00023 0.00075 0.00116 0.00112 -0.00110 -0.00010 0.00099 0.00080 -0.00033 0.00083 -0.00035 -0.00159 0.00053 -0.00093 0.00026 -0.00112 -0.00114 -0.00120 -0.00111 -0.00113 -0.00119 -0.00118 -0.00121 -0.00126 -0.00014 -0.00013 -0.00013 -0.00043 -0.00041 -0.00041 -0.00049 -0.00047 -0.00047 0.00066 0.00074 0.00075 0.00089 0.00097 0.00097 0.00074 0.00082 0.00082 0.00036 0.00051 0.00050 0.00041 0.00055 0.00055 0.00052 0.00067 0.00066 0.00013 0.00025 0.00034 0.00034 0.00034 0.00014 0.00021 0.00021 0.00010 -0.00010 0.00015 0.00013 0.00000 0.00004 0.00004 0.00008 0.00009 0.00006 0.00005 0.00015 -0.00007 -0.00004 0.00006 -0.00004 -0.00008 0.00013 -0.00006 -0.00005 0.00002 -0.00011 0.00000 -0.00005 -0.00007 -0.00009 -0.00007 -0.00009 -0.00004 -0.00007 -0.00004 -0.00010 -0.00008 -0.00007 -0.00006 0.00020 0.00030 -0.00004 0.00017 -0.00012 -0.00014 0.00008 0.00002 -0.00014 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 0.00003 -0.00009 0.00016 -0.00014 0.00023 -0.00013 0.00010 -0.00018 0.00015 0.00000 -0.00017 0.00002 -0.00017 0.00009 0.00024 0.00000 -0.00008 0.00014 -0.00005 -0.00002 0.00002 0.00000 -0.00004 -0.00018 0.00006 0.00010 0.00007 -0.00008 -0.00002 -0.00016 0.00008 0.00010 0.00010 0.00004 -0.00006 -0.00020 0.00013 0.00000 0.00009 -0.00006 0.00009 -0.00025 0.00010 0.00005 0.00007 -0.00014 -0.00002 0.00017 -0.00036 0.00030 0.00009 -0.00002 -0.00010 0.00011 -0.00009 0.00001 0.00009 0.00002 0.00000 -0.00002 0.00018 0.00011 0.00061 0.00306 -0.00118 -0.00066 -0.00063 -0.00128 -0.00041 -0.00041 -0.00025 -0.00020 -0.00019 -0.00004 0.00044 0.00063 0.00086 0.00020 0.00039 0.00062 -0.00025 -0.00032 -0.00001 -0.00008 -0.00003 -0.00036 -0.00015 0.00069 0.00037 0.00057 -0.00033 -0.00046 -0.00040 -0.00111 -0.00124 -0.00118 -0.00043 0.00014 0.00038 0.00096 0.00132 -0.00139 0.00024 0.00094 0.00073 0.00001 0.00078 -0.00069 -0.00177 0.00082 -0.00117 0.00031 -0.00075 -0.00070 -0.00076 -0.00072 -0.00067 -0.00073 -0.00089 -0.00084 -0.00090 0.00004 0.00007 0.00007 -0.00022 -0.00019 -0.00019 -0.00036 -0.00033 -0.00033 0.00029 0.00044 0.00039 0.00062 0.00076 0.00072 0.00037 0.00052 0.00047 0.00006 0.00021 0.00019 0.00020 0.00035 0.00034 0.00022 0.00038 0.00036 3.41934 3.63658 3.40284 3.64028 3.40940 3.19918 3.19964 2.82363 2.81805 2.56820 2.82486 2.81747 2.56627 2.57491 2.57865 2.59500 2.55912 2.60413 2.54195 2.91368 2.08857 2.08546 2.91314 2.08774 2.07837 2.91378 2.08554 2.08857 2.91316 2.07806 2.08785 2.08352 2.08721 2.08790 2.08552 2.08817 2.08809 2.08698 2.08315 2.08790 2.08795 2.08560 2.08807 1.74614 1.74795 2.01265 2.07914 2.19008 2.01209 2.07910 2.19061 2.00865 1.98132 1.98452 1.95058 1.86961 1.88171 1.93858 1.92353 1.89767 1.96029 1.86229 1.90730 1.93116 1.93435 1.86464 1.95086 1.88201 1.86918 1.92420 1.93785 1.89757 1.96043 1.90514 1.86148 1.93612 1.93121 1.86556 1.92334 1.94652 1.91475 1.89235 1.89435 1.89144 1.93223 1.94574 1.91712 1.89167 1.88973 1.88581 1.94678 1.92555 1.91367 1.89128 1.89129 1.89413 1.94647 1.93280 1.91677 1.89140 1.88563 1.88918 2.03947 2.01267 2.22916 2.03617 2.01460 2.23071 2.09617 2.00739 2.17961 2.01859 2.08177 2.18283 2.02122 2.03356 2.22837 -1.70226 1.50018 -0.25388 2.89413 1.67919 -1.52034 -2.77010 0.37006 -1.58915 0.53793 2.57759 1.50048 -2.65562 -0.61596 -1.57186 0.54708 2.55719 1.62548 -2.53876 -0.52866 3.10329 0.03034 -0.09599 3.11424 1.58632 -2.57923 -0.53976 -1.50192 0.61572 2.65519 1.56171 -2.56653 -0.55684 -1.63714 0.51780 2.52749 -3.11155 -0.03549 0.08932 -3.11781 3.10833 -0.04034 -3.13478 0.00834 -3.11305 0.02696 3.11361 -0.03750 -3.11635 0.03201 -3.14086 0.01031 -1.08249 1.02016 3.11593 3.11381 -1.06673 1.02904 1.00955 3.11220 -1.07522 -1.12457 0.98273 3.07252 3.07957 -1.09631 0.99347 1.01435 3.12165 -1.07175 -1.02269 1.08028 -3.11772 -3.11574 -1.01277 1.07242 1.06336 -3.11686 -1.03167 -0.98213 1.12571 -3.07192 -3.11965 -1.01180 1.07374 1.09601 -3.07933 -0.99379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000034 0.007588 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.851181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 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 23 19 21 20 22 19 20 11 12 19 13 14 20 21 22 22 23 21 23 15 24 25 16 26 27 17 28 29 18 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.8094 1.9243 1.8005 1.9262 1.804 1.6929 1.6931 1.4941 1.4912 1.3591 1.4948 1.4909 1.358 1.3626 1.3645 1.3732 1.3542 1.378 1.3451 1.5418 1.1053 1.1036 1.5415 1.1048 1.0999 1.5418 1.1036 1.1052 1.5416 1.0997 1.1048 1.1026 1.1045 1.1049 1.1036 1.1051 1.105 1.1044 1.1024 1.1049 1.1049 1.1037 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 19 20 11 11 12 13 13 14 21 22 21 6 6 6 15 15 24 6 6 6 16 16 26 7 7 7 17 17 28 7 7 7 18 18 30 11 11 11 32 32 33 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 2 2 4 3 3 5 2 2 8 3 3 8 1 1 9 2 3 6 6 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 21 22 12 19 19 14 20 20 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 4 6 6 5 7 7 8 10 10 8 9 9 9 10 10 100.0349 100.1333 115.3189 119.1164 125.489 115.2925 119.119 125.5114 115.0955 113.5233 113.7076 111.761 107.1221 107.8169 111.0706 110.2157 108.7191 112.3247 106.6884 109.2877 110.6416 110.8404 106.8273 111.7761 107.8409 107.0951 110.2581 111.0256 108.709 112.3248 109.161 106.6464 110.9347 110.6515 106.8879 110.1993 111.5294 109.7175 108.4203 108.5329 108.3679 110.7133 111.4841 109.8519 108.3798 108.2683 108.0437 111.54 110.3293 109.6567 108.3552 108.3627 108.5205 111.5283 110.7363 109.8372 108.3632 108.0353 108.2379 116.8611 115.3185 127.7119 116.6842 115.4107 127.8051 120.1031 115.0206 124.8759 115.6619 119.276 125.0621 115.8063 116.5146 127.6777 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 22 22 20 20 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 14 14 14 20 20 20 13 13 13 20 20 20 13 13 14 14 22 22 21 21 23 23 22 22 23 23 21 21 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 21 21 20 20 22 22 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 21 21 22 22 22 22 23 23 21 21 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 6 8 10 5 7 8 9 15 24 25 15 24 25 16 26 27 16 26 27 2 4 2 4 17 28 29 17 28 29 18 30 31 18 30 31 3 5 3 5 2 10 3 9 3 8 1 10 2 8 1 9 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -97.5426 85.9475 -14.5814 165.6456 96.2781 -87.0711 -158.6788 21.2762 -91.0279 30.8444 147.6996 85.9827 -152.145 -35.2898 -90.0861 31.3097 146.4668 93.1216 -145.4826 -30.3255 177.8197 1.7562 -5.4994 178.437 90.8911 -147.7586 -30.9169 -86.0935 35.2568 152.0984 89.4985 -147.025 -31.8817 -93.7379 29.7386 144.8818 -178.2536 -2.0418 5.096 -178.6921 178.0187 -2.2321 -179.6234 0.4245 -178.4064 1.5441 178.3521 -2.1088 -178.4522 1.7872 -179.8909 0.5728 -61.9789 58.4912 178.5733 178.4497 -61.0802 59.0018 57.894 178.364 -61.5539 -64.4354 56.3021 176.0381 176.4592 -62.8033 56.9327 58.1387 178.8762 -61.3877 -58.6124 61.8704 -178.6546 -178.5539 -58.0711 61.404 60.9044 -178.6128 -59.1377 -56.2753 64.4866 -176.0194 -178.7542 -57.9923 61.5016 62.7838 -176.4543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.8855999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265063 0.000000 5.271920 5.335153 0.000000 7.376057 2.966868 5.361840 0.000000 5.851921 7.058719 2.963781 7.776516 0.000000 7.219856 2.727529 5.288774 2.757170 6.748503 0.000000 5.088911 7.403769 2.727531 7.915525 2.757200 7.808569 0.000000 4.388742 2.668562 2.675535 3.523252 4.686452 3.364467 4.840182 0.000000 2.603687 4.461657 2.675273 5.780283 3.896790 5.647751 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0.000000 8.214343 4.759304 4.300653 3.113327 7.015965 2.789194 6.986219 3.791257 5.897853 6.021246 2.183267 3.846997 8.454359 6.774015 1.102577 5.135075 9.218740 6.819361 3.075302 6.209377 4.706486 4.568223 6.423181 3.106402 2.512323 3.702322 4.250845 8.679124 8.937439 5.985634 7.728788 0.000000 8.363140 5.120821 4.135157 4.410361 6.234653 2.783176 6.894228 3.922662 5.963504 6.248185 2.201585 3.145766 8.259912 7.065673 1.104545 4.445989 9.015764 7.228661 3.688571 5.851270 4.947042 4.601127 6.572817 2.567309 3.110829 2.523002 3.627541 8.278560 8.891727 6.411288 8.077596 1.790346 0.000000 9.773999 6.013462 5.559338 4.382650 7.885349 3.462136 8.268474 5.273177 7.413647 7.528319 2.178848 4.272027 9.677470 8.226295 1.104915 5.286219 10.528088 8.153141 4.225559 7.358258 6.173793 6.047116 7.966886 2.526966 2.529696 3.816129 4.988942 9.737837 10.189862 7.545078 9.242944 1.791913 1.791651 0.000000 7.803592 3.162340 7.112372 4.766266 8.584348 2.825088 9.482385 4.858034 6.845965 5.308062 3.879894 2.190399 10.689250 9.695756 5.162514 1.103646 10.704355 10.538809 3.296501 8.457915 4.413042 6.090931 6.408206 3.733161 4.287255 3.107049 2.529661 10.897712 11.550517 8.787408 10.349171 5.605222 5.207445 5.973195 0.000000 9.115342 4.439290 7.356954 5.106699 8.850796 2.774864 9.946447 5.541234 7.730801 6.604325 3.131375 2.201195 11.198598 10.217576 4.440632 1.105055 11.425454 10.863141 3.790470 8.819205 5.500225 6.741911 7.564671 2.516504 3.621997 2.571007 3.113140 11.283063 12.042990 9.369087 11.007839 5.177835 4.502037 5.003668 1.791170 0.000000 8.228703 4.387076 6.997157 5.978994 7.946870 3.465531 9.331977 5.232010 7.057840 5.981082 4.256240 2.180426 10.439133 9.801919 5.270791 1.104994 10.501987 10.633413 4.381505 8.154242 5.104192 6.258038 6.835246 3.793926 4.982490 2.509046 2.537877 10.468927 11.376761 9.027320 10.524174 5.935003 4.991226 6.004216 1.789862 1.788462 0.000000 4.145950 8.389782 5.121221 9.695835 4.418783 9.496855 2.784972 6.257410 3.908706 5.944815 10.393144 9.317043 2.201680 3.144925 9.765105 10.550297 1.104420 4.437581 9.123046 3.691282 6.609890 4.960911 4.600915 11.085916 11.044266 9.375328 8.378076 3.111322 2.565673 3.634701 2.516262 9.201200 9.189848 10.638819 10.640206 11.480649 10.620424 0.000000 4.364546 8.170987 4.758543 9.742015 3.125192 9.036373 2.790976 5.970647 3.807395 5.855923 9.936198 8.602703 2.184829 3.845700 9.341870 9.769243 1.102375 5.131360 8.895358 3.078765 6.406407 4.701895 4.574754 10.479749 10.723265 8.543895 7.653079 2.516055 3.107067 4.253037 3.694892 8.965571 8.612546 10.218176 9.968059 10.713965 9.678787 1.789348 0.000000 5.600907 9.764828 6.013384 11.127047 4.387656 10.632632 3.462474 7.506512 5.274289 7.382155 11.458241 10.293759 2.178127 4.271187 10.741526 11.509570 1.104921 5.276857 10.433983 4.225696 7.976012 6.178642 6.050825 12.049841 12.207910 10.204827 9.370453 2.528523 2.526276 4.993003 3.814709 10.284105 10.033791 11.555772 11.710175 12.433404 11.447238 1.791496 1.791615 0.000000 7.319012 9.277176 4.460591 9.154027 5.109453 9.337979 2.775131 6.701801 5.510992 7.755932 9.626624 9.617674 3.122811 2.201687 8.472400 11.128824 4.428330 1.104938 9.085986 3.795841 7.672566 5.543908 6.724868 10.414322 10.145886 9.398781 9.063856 3.617185 2.501315 3.114143 2.571663 7.750706 8.033017 8.980096 11.465035 11.752872 11.453388 4.487164 5.170451 4.988324 0.000000 7.087717 7.994733 3.190699 7.582783 4.769805 7.755750 2.825675 5.429103 4.841328 6.893588 7.929126 8.149309 3.873858 2.190753 6.732121 9.683445 5.158163 1.103693 7.557105 3.304050 6.533655 4.469017 6.084627 8.732118 8.422441 7.910089 7.717456 4.282123 3.720702 2.530509 3.107435 5.993433 6.354888 7.212726 10.059414 10.222923 10.090801 5.203447 5.606219 5.965611 1.790926 0.000000 6.930409 8.445597 4.402666 8.013773 5.980377 8.671553 3.465117 6.124195 5.185050 7.101953 8.971705 9.187262 4.251227 2.180262 7.909632 10.686396 5.263314 1.104992 8.209471 4.384408 6.979746 5.156130 6.235273 9.881469 9.326148 9.125133 8.677315 4.979362 3.785325 2.539741 2.509187 7.027703 7.687213 8.442900 10.905288 11.276579 11.162273 4.982103 5.930131 5.995174 1.788271 1.789556 0.000000 0.2527642 0.1013986 0.0893327 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= 293 293 293 293 293 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 94066 LenC2= 15742 LenP2D= 45017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.91D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 292 292 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2831.49521854448 -2831.65149827127 -0.156279726792 -2831.82913268908 -0.177634417814 -2831.83524471764 -0.006112028551 -2831.92735325653 -0.092108538892 -2831.94650145303 -0.019148196507 -2831.94912150532 -0.002620052290 -2831.94943415691 -0.000312651582 -2831.94944709683 -0.000012939920 -2831.94944935778 -0.000002260952 -2831.94976822382 -0.000318866046 -2831.94977155893 -0.000003335102 -2831.94976972988 0.000001829044 -2831.94977171986 -0.000001989976 -2831.94977174998 -0.000000030126 -2831.94977175158 -0.000000001595 -2831.94977175186 -0.000000000282 -2831.94977175180 0.000000000060 -2831.94977175197 -0.000000000166 -2831.94977175 19 2.824077715552e+03 -1.229958707938e+04 3.839349466650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. 9.25426715e-01 5.82661470e-01 -5.88384472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 16 16 16 7 7 7 7 7 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 0.026263301 -0.035742386 -0.007881023 -0.007269648 -0.044140514 -0.009767712 -0.028951885 0.020310029 0.028053477 -0.004434431 0.006060649 0.005259081 0.003798896 0.001873761 -0.008667137 0.008785667 -0.020736483 0.024343983 -0.031880013 0.013366610 -0.010155349 0.001227291 0.013005803 0.000636922 0.013912515 -0.010006589 -0.002208792 0.000800192 -0.016011244 -0.001471103 -0.007536407 0.004438221 0.010190377 0.006677214 -0.006942798 -0.005356220 0.003985934 0.006454212 -0.009180770 -0.004099218 -0.005297841 0.007559575 0.009241755 0.007203011 -0.001127980 -0.009135723 -0.003744802 -0.004646591 0.000137798 -0.011052285 -0.004108172 0.003789430 0.008265341 0.005852682 -0.011682897 0.051093000 -0.015540663 0.056211252 -0.018874707 -0.008908305 -0.021607255 0.009050772 0.003909685 0.007088356 0.020745753 0.000712980 -0.013586233 0.012941535 0.002553795 -0.003194658 -0.002272927 -0.006457253 -0.001418630 -0.003086755 0.008115934 0.001186070 0.006317810 -0.000302837 0.005564573 -0.004284533 0.001464017 -0.005539923 0.005446836 -0.004848919 0.002710818 0.001639675 0.007191704 -0.007643886 -0.002408957 -0.001459229 0.003954884 -0.004719159 -0.002657974 0.002186728 -0.002315508 0.004966422 0.003686830 0.000033202 -0.005938956 -0.002413632 0.006556769 0.000243046 0.000409847 -0.005206821 0.003786464 -0.005654925 0.004143487 -0.000120060 -0.000218036 -0.002303855 -0.006735746 0.000517738 -0.004990749 0.004796123 -0.004522207 0.000304872 -0.003346677 0.005933980 -0.000404932 -0.003576339 0.006445781 0.002663363 -0.001894250 -0.004939806 0.003855110 -0.000052125 0.001212563 -0.001225978 0.006773918 0.056211252 0.012307848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2831.97955161042 -2831.97987495190 -0.000323341478 -2831.97987052595 0.000004425949 -2831.97987713262 -0.000006606671 -2831.98009118592 -0.000214053295 -2831.98009194798 -0.000000762062 -2831.98009089911 0.000001048867 -2831.98009394977 -0.000003050663 -2831.98009435031 -0.000000400539 -2831.98009435669 -0.000000006378 -2831.98009435708 -0.000000000387 -2831.98009435715 -0.000000000075 -2831.98009435715 0.000000000002 -2831.98009436 13 2.822770167560e+03 -1.221382329973e+04 3.797319396287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V -100.721017 -88.125805 -88.124929 -88.053536 -88.050974 -14.071504 -14.069301 -14.043307 -14.042520 -14.042125 -10.049221 -10.033323 -10.032657 -10.013488 -10.011237 -9.956304 -9.955111 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0.72887 0.99445 1.06011 0.88787 -0.02448 0.09562 0.27985 1.15974 0.83029 0.88715 0.72469 1.13653 0.90489 0.89581 0.24336 -0.19398 0.29470 1.15975 0.83031 0.89033 0.72234 0.93797 1.10694 0.88925 -0.12737 0.20661 0.27635 1.17435 0.81423 0.73838 0.63162 0.90151 0.75113 0.97289 0.13645 0.04074 0.20879 1.17434 0.81422 0.73753 0.62625 0.92912 0.95398 0.74706 0.12614 0.19108 0.05452 1.17435 0.81423 0.73846 0.63200 0.76360 0.91627 0.94531 0.08463 0.11285 0.18775 1.17434 0.81421 0.73776 0.62613 0.97908 0.91815 0.73310 0.22023 0.10740 0.04128 1.17423 0.81441 0.72667 0.67622 0.88674 0.88786 0.93695 0.15043 0.15493 0.22339 1.17424 0.81439 0.72638 0.67944 0.87437 0.91842 0.91712 0.13731 0.19859 0.19791 1.17423 0.81441 0.72676 0.67621 0.93237 0.84887 0.93050 0.21111 0.10321 0.21249 1.17424 0.81439 0.72630 0.67982 0.92726 0.87159 0.91111 0.20981 0.13634 0.18864 1.17465 0.81403 0.76699 0.67546 0.77295 0.79602 0.91133 0.28002 0.23778 0.15216 1.17465 0.81404 0.76739 0.67214 0.80453 0.76521 0.91010 0.23832 0.26179 0.16549 1.17445 0.81416 0.77753 0.50890 0.89104 0.86707 0.78045 0.04499 0.24504 0.23358 1.17445 0.81416 0.77932 0.49370 0.87336 0.88603 0.77920 0.20135 0.07224 0.22802 1.17442 0.81424 0.77313 0.51143 0.87488 0.85618 0.79501 0.17918 0.10500 0.21597 0.51600 0.26664 0.50781 0.23515 0.51467 0.25385 0.51271 0.22731 0.50782 0.23542 0.51602 0.26698 0.51218 0.22433 0.51474 0.25547 0.50668 0.23960 0.50939 0.27273 0.50821 0.27279 0.50824 0.25405 0.50967 0.27439 0.50785 0.26562 0.50948 0.27368 0.50659 0.23756 0.50815 0.27279 0.50976 0.27430 0.50836 0.25517 0.50783 0.26531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S S S S N N N N N 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 0.016179 0.360567 0.330491 0.083911 0.083886 0.102179 0.099454 0.103005 0.116832 0.107519 -0.370110 -0.354241 -0.369454 -0.351689 -0.631828 -0.638171 -0.630164 -0.639501 -0.581401 -0.573663 -0.337221 -0.301839 -0.299438 0.217364 0.257045 0.231475 0.259986 0.256759 0.217005 0.263487 0.229794 0.253716 0.217880 0.218998 0.237710 0.215935 0.226527 0.216842 0.255856 0.219060 0.215933 0.236465 0.226864 0.00000 6.64311292e-01 1.36531203e+00 -3.07587770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6885 3.4703 -0.7818 3.9377 -140.3873 -182.1989 -183.9105 -7.1052 26.3882 5.8103 28.4449 -13.3667 -15.0783 -7.1052 26.3882 5.8103 92.1411 103.9001 37.1006 -13.9432 68.1842 -29.0947 8.1139 9.4078 15.0800 12.6521 -10328.1692 -3597.4509 -2166.9507 -61.6159 829.6644 -51.4985 75.4136 731.6807 85.9218 -2406.5425 -2325.5443 -954.4937 57.6536 212.3981 -13.9804 0 -2831.9800944 5.823E-9 4.271E-5 21.1481092,-9.9377956,-11.2103135,-5.2825436,19.6189564,4.3198425 C01 [X(C13H20Cl1N5S4)] 0.6643113 1.365312 -0.3075878 @ 0.000009527 -0.000015073 0.000021747 -0.000068264 -0.000019258 0.000006245 -0.000031548 0.000055659 -0.000056200 0.000014282 -0.000014720 0.000065995 -0.000033980 0.000001256 -0.000063241 0.000016671 -0.000044836 0.000051020 0.000016448 0.000050271 -0.000043392 -0.000051022 0.000042555 -0.000045958 0.000028090 0.000027062 0.000020685 -0.000040465 -0.000023584 -0.000024380 -0.000134936 0.000065881 -0.000047391 0.000070082 0.000058469 -0.000057062 0.000114003 0.000058809 0.000030470 0.000013613 -0.000070632 0.000066678 0.000080957 0.000057076 0.000016329 -0.000081859 -0.000025026 0.000003890 -0.000012985 -0.000097933 -0.000026005 0.000008265 0.000061746 -0.000012361 -0.000023684 0.000023352 -0.000093703 0.000023059 0.000006206 0.000073695 0.000128803 -0.000001409 0.000134366 -0.000056225 -0.000070643 0.000014540 -0.000012968 -0.000043352 -0.000092940 0.000026395 -0.000001126 0.000021702 0.000031501 -0.000003476 -0.000008110 -0.000002662 -0.000019710 0.000005535 -0.000035762 0.000002652 0.000023756 -0.000035809 -0.000034914 0.000012431 -0.000021945 -0.000015090 -0.000009964 0.000063900 0.000029637 -0.000009056 -0.000009093 -0.000007311 0.000011578 -0.000011637 0.000011090 -0.000011095 -0.000014758 -0.000005817 0.000027931 0.000000224 -0.000036527 -0.000011895 0.000011685 0.000032485 -0.000006295 0.000029164 -0.000013860 0.000002928 0.000010050 0.000015800 0.000024434 0.000005344 0.000011460 -0.000030276 0.000009254 0.000008446 0.000005587 -0.000031096 0.000016917 0.000023345 -0.000026579 -0.000025358 0.000003475 0.000023850 -0.000023174 0.000010853 0.000002109 -0.000024001 -0.000029894 389.8855999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000035541 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H20ClN5S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.8855999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12341.inp" -scrdir="/scratch/" chk=000035541-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 000035541 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 35 32 32 32 32 14 14 14 14 14 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 34.9688527 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 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 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 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000057 0.075125 0.025926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.088416e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2761.7535738560 310 692 310 107 107 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.8855999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371202 0.000000 5.433557 5.431937 0.000000 7.514914 3.084194 5.819764 0.000000 5.903068 7.463129 3.083114 8.618729 0.000000 7.426363 2.790468 5.151371 2.743647 7.347035 0.000000 5.160378 7.487676 2.792705 8.189545 2.743971 7.816258 0.000000 4.509829 2.749441 2.692290 3.910868 4.944341 3.270974 4.862807 0.000000 2.690893 4.532419 2.750050 6.025160 3.960219 5.682472 3.261782 2.429068 0.000000 2.693727 2.690649 4.535148 5.031106 6.000235 4.843989 5.679716 2.429559 2.422776 0.000000 8.714786 4.210612 5.639778 3.122048 7.935120 1.494089 8.415768 4.329897 6.730002 6.199932 0.000000 7.220191 3.095780 5.201612 4.141038 6.811393 1.491197 7.755495 3.410255 5.587698 4.780163 2.522219 0.000000 5.662011 8.750732 4.213477 9.645600 3.123734 9.199338 1.494773 6.201585 4.325843 6.715590 9.834799 9.020041 0.000000 5.164879 7.348582 3.098288 7.691372 4.140955 7.827787 1.490868 4.860218 3.369439 5.604620 8.395517 8.033433 2.522151 0.000000 8.705550 4.973962 4.754860 3.659814 7.151979 2.513440 7.522155 4.197056 6.400854 6.432608 1.541772 3.353349 8.947445 7.496636 0.000000 8.088336 3.673743 6.700974 4.945871 8.074975 2.519201 9.172106 4.756815 6.818395 5.638033 3.352369 1.541537 10.381131 9.483394 4.529953 0.000000 4.790835 8.705743 4.973828 10.022676 3.666546 9.558948 2.514278 6.415612 4.196606 6.372936 10.390293 9.268239 1.541835 3.352193 9.693214 10.511657 0.000000 6.658586 8.267631 3.692407 8.075207 4.947703 8.374828 2.518957 5.752641 4.723192 6.853518 8.693966 8.735442 3.346325 1.541566 7.595928 10.246049 4.522597 0.000000 6.777510 1.924262 5.174134 1.692863 7.623778 1.359087 7.660149 2.933366 5.261338 4.138240 2.460800 2.534549 9.064983 7.456058 3.264720 3.412116 9.339637 8.055065 0.000000 5.210438 6.799827 1.926174 7.628024 1.693064 6.863304 1.358011 4.114223 2.952635 5.252745 7.451168 6.655835 2.460519 2.533563 6.591719 8.058119 3.265875 3.416249 6.893075 0.000000 3.953012 1.800526 3.949418 3.891589 5.874944 3.506119 5.740470 1.362560 2.733504 1.378015 4.829189 3.591601 6.967314 5.665356 5.076536 4.616714 6.910654 6.709862 2.855189 5.115017 0.000000 3.946436 3.986383 1.803995 5.075586 3.879802 4.547177 3.524713 1.364540 1.373172 2.731666 5.464751 4.555435 4.842300 3.626039 5.043993 5.926956 5.082666 4.665358 4.271102 2.861337 2.301233 0.000000 1.809366 3.921806 3.967453 5.913183 5.091515 5.693967 4.539123 2.700603 1.354180 1.345116 6.935497 5.570711 5.461217 4.535480 6.896431 6.588561 5.045653 5.910484 5.101353 4.270854 2.280088 2.281174 0.000000 9.394743 4.849522 6.313195 4.125745 8.307513 2.103864 9.093450 5.080933 7.445801 6.885993 1.105259 2.554544 10.463753 9.210350 2.196346 3.010618 11.006834 9.528686 3.301143 8.029656 5.544781 6.192087 7.637779 0.000000 9.221404 4.449662 6.376257 2.686277 8.864663 2.111696 9.112545 4.941225 7.348264 6.646354 1.103596 3.378376 10.566458 8.936626 2.184241 3.974666 11.122985 9.170242 2.587004 8.246140 5.298351 6.123332 7.468666 1.795114 0.000000 7.730909 4.087926 4.985418 4.784329 6.405696 2.095345 7.590075 3.767509 5.843987 5.462227 2.547856 1.104806 8.829374 7.990028 3.009256 2.190363 9.206652 8.586339 3.319825 6.400184 4.271079 4.713536 6.054770 2.363526 3.591205 0.000000 6.177900 2.638639 4.654709 4.370791 6.099684 2.125297 7.017385 2.695160 4.659229 3.830720 3.384747 1.099869 8.226220 7.343618 3.970829 2.189165 8.353421 8.195472 2.703188 5.945648 2.760518 3.766789 4.574280 3.595489 4.208502 1.770267 0.000000 6.418416 9.233251 4.454417 10.144026 2.687044 9.441538 2.112640 6.624916 4.951443 7.328514 10.002281 9.150100 1.103650 3.378822 9.063099 10.493811 2.184876 3.970718 9.461547 2.587363 7.480890 5.305846 6.124551 10.539364 10.806609 8.838972 8.398239 0.000000 6.314135 9.464225 4.853361 10.127044 4.126134 9.910491 2.104095 6.914490 5.063775 7.439837 10.478180 9.853476 1.105249 2.554344 9.514174 11.256035 2.195826 2.999872 9.705943 3.300252 7.691853 5.564953 6.183502 11.163883 11.147534 9.669407 9.094983 1.795035 0.000000 4.612749 6.323431 2.630264 6.649201 4.367547 6.911745 2.123285 3.930017 2.645702 4.688800 7.542864 7.203268 3.385769 1.099719 6.751792 8.637483 3.974450 2.190268 6.445399 2.698131 4.684940 2.798453 3.746764 8.403895 8.033023 7.260949 6.520882 4.208066 3.596683 0.000000 4.924226 7.847192 4.084698 8.355935 4.782952 8.630745 2.094533 5.534708 3.709234 5.846386 9.296056 8.820784 2.549574 1.104839 8.479072 10.221056 3.005048 2.190540 8.153760 3.316156 6.142493 4.295363 4.681835 10.131381 9.803091 8.858628 8.059456 3.593759 2.369743 1.770867 0.000000 8.214344 4.759304 4.300652 3.113327 7.015965 2.789194 6.986219 3.791257 5.897854 6.021246 2.183268 3.846997 8.454359 6.774015 1.102577 5.135075 9.218739 6.819360 3.075302 6.209377 4.706486 4.568224 6.423181 3.106402 2.512323 3.702323 4.250846 8.679124 8.937439 5.985634 7.728788 0.000000 8.363140 5.120822 4.135156 4.410361 6.234653 2.783177 6.894228 3.922662 5.963504 6.248185 2.201586 3.145766 8.259912 7.065673 1.104545 4.445989 9.015764 7.228661 3.688571 5.851270 4.947042 4.601127 6.572818 2.567310 3.110830 2.523003 3.627542 8.278560 8.891727 6.411288 8.077596 1.790346 0.000000 9.773999 6.013462 5.559338 4.382649 7.885348 3.462136 8.268473 5.273177 7.413647 7.528318 2.178848 4.272028 9.677469 8.226294 1.104915 5.286219 10.528087 8.153140 4.225558 7.358258 6.173792 6.047116 7.966886 2.526966 2.529696 3.816129 4.988942 9.737837 10.189861 7.545077 9.242943 1.791913 1.791651 0.000000 7.803592 3.162341 7.112372 4.766266 8.584348 2.825088 9.482385 4.858034 6.845965 5.308062 3.879894 2.190399 10.689250 9.695757 5.162515 1.103646 10.704355 10.538809 3.296502 8.457915 4.413042 6.090931 6.408206 3.733161 4.287255 3.107049 2.529661 10.897712 11.550517 8.787409 10.349171 5.605223 5.207446 5.973196 0.000000 9.115342 4.439290 7.356954 5.106698 8.850796 2.774862 9.946446 5.541233 7.730801 6.604325 3.131374 2.201194 11.198597 10.217576 4.440631 1.105055 11.425454 10.863140 3.790469 8.819205 5.500224 6.741910 7.564671 2.516503 3.621997 2.571006 3.113139 11.283063 12.042990 9.369087 11.007838 5.177835 4.502037 5.003668 1.791171 0.000000 8.228703 4.387076 6.997156 5.978993 7.946869 3.465530 9.331977 5.232009 7.057839 5.981081 4.256240 2.180425 10.439133 9.801919 5.270790 1.104994 10.501987 10.633413 4.381505 8.154241 5.104192 6.258037 6.835246 3.793926 4.982490 2.509045 2.537876 10.468926 11.376760 9.027320 10.524174 5.935003 4.991226 6.004215 1.789861 1.788462 0.000000 4.145950 8.389782 5.121221 9.695836 4.418783 9.496855 2.784972 6.257410 3.908706 5.944815 10.393145 9.317043 2.201680 3.144925 9.765105 10.550298 1.104420 4.437581 9.123046 3.691282 6.609890 4.960911 4.600915 11.085916 11.044267 9.375329 8.378076 3.111322 2.565673 3.634701 2.516262 9.201200 9.189848 10.638819 10.640207 11.480649 10.620424 0.000000 4.364546 8.170987 4.758543 9.742015 3.125192 9.036373 2.790976 5.970646 3.807395 5.855923 9.936198 8.602703 2.184828 3.845699 9.341870 9.769243 1.102375 5.131360 8.895358 3.078764 6.406407 4.701894 4.574754 10.479749 10.723265 8.543895 7.653079 2.516055 3.107067 4.253037 3.694892 8.965570 8.612546 10.218175 9.968059 10.713964 9.678786 1.789348 0.000000 5.600907 9.764829 6.013385 11.127048 4.387656 10.632633 3.462475 7.506512 5.274289 7.382156 11.458241 10.293760 2.178127 4.271188 10.741526 11.509570 1.104922 5.276857 10.433983 4.225696 7.976012 6.178642 6.050825 12.049841 12.207911 10.204827 9.370453 2.528523 2.526277 4.993003 3.814710 10.284105 10.033791 11.555772 11.710176 12.433404 11.447238 1.791497 1.791615 0.000000 7.319012 9.277176 4.460591 9.154028 5.109454 9.337980 2.775131 6.701801 5.510992 7.755932 9.626624 9.617675 3.122811 2.201687 8.472400 11.128825 4.428330 1.104938 9.085986 3.795842 7.672566 5.543909 6.724868 10.414322 10.145887 9.398782 9.063857 3.617185 2.501316 3.114143 2.571664 7.750707 8.033017 8.980096 11.465036 11.752871 11.453388 4.487164 5.170450 4.988324 0.000000 7.087717 7.994733 3.190698 7.582783 4.769805 7.755750 2.825675 5.429103 4.841328 6.893588 7.929126 8.149309 3.873858 2.190752 6.732121 9.683445 5.158163 1.103693 7.557105 3.304051 6.533654 4.469017 6.084627 8.732118 8.422441 7.910090 7.717456 4.282123 3.720703 2.530508 3.107435 5.993432 6.354888 7.212725 10.059414 10.222923 10.090801 5.203447 5.606219 5.965611 1.790926 0.000000 6.930409 8.445597 4.402665 8.013774 5.980377 8.671553 3.465116 6.124195 5.185050 7.101953 8.971706 9.187262 4.251226 2.180261 7.909632 10.686396 5.263313 1.104992 8.209471 4.384408 6.979746 5.156130 6.235273 9.881469 9.326149 9.125133 8.677315 4.979362 3.785324 2.539740 2.509186 7.027703 7.687212 8.442900 10.905288 11.276579 11.162272 4.982103 5.930131 5.995174 1.788270 1.789555 0.000000 C13H20ClN5S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.8855999999998 AuxInfo=1/0/N:15,16,17,18,11,12,13,14,23,21,22,19,20,1,10,9,8,6,7,4,5,2,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)/CRV:9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,20.1,21.1/rA:43ClSSS1S1NNN2N2N2CCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s6;s7;s7;s11;s12;s13;s14;s2s4s6;s3s5s7;s2s8s10;s3s8s9;s1s9s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527642 0.1013986 0.0893327 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= 19701 NPrTT= 94066 LenC2= 15742 LenP2D= 45017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.91D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 292 292 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2831.55264229627 -2831.69542329316 -0.142780996888 -2831.86043651770 -0.165013224537 -2831.88710514640 -0.026668628706 -2831.96631226292 -0.079207116519 -2831.97814598446 -0.011833721538 -2831.97962064546 -0.001474661004 -2831.97989040212 -0.000269756662 -2831.97990027753 -0.000009875409 -2831.97990566497 -0.000005387432 -2831.97990623874 -0.000000573778 -2831.97990556955 0.000000669190 -2831.97990870488 -0.000003135328 -2831.97990911589 -0.000000411008 -2831.97990912297 -0.000000007078 -2831.97990912361 -0.000000000642 -2831.97990912380 -0.000000000186 -2831.97990912387 -0.000000000071 -2831.97990912385 0.000000000016 -2831.97990912 19 2.822770797691e+03 -1.221382453648e+04 3.797320255807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 939524096 MDV= 939325983 LenX= 939325983 LenY= 939229442 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523352 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= 670000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 7.50D+02 1.21D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 4.19D+02 3.54D+00. 129 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.86D+00 1.74D-01. 129 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.26D-03 3.58D-03. 93 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 3.98D-07 4.01D-05. 14 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 5.06D-11 8.36D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 9.38D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.212 8.647 257.150 17.358 -5.566 241.773 589.079 7.723 515.614 61.908 -30.259 574.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5859.600S Fri May 5 14:28:56 2017 -100.72101 -88.12580 -88.12491 -88.05354 -88.05097 -14.07151 -14.06929 -14.04331 -14.04251 -14.04210 -10.04921 -10.03330 -10.03264 -10.01348 -10.01123 -9.95631 -9.95511 -9.95133 -9.94976 -9.90779 -9.90587 -9.89745 -9.89666 -9.19999 -7.72694 -7.72602 -7.65551 -7.65294 -7.02599 -7.01256 -7.01087 -5.74999 -5.74904 -5.74479 -5.74376 -5.73680 -5.73600 -5.67886 -5.67628 -5.67213 -5.66961 -5.66639 -5.66376 -0.98465 -0.90906 -0.90703 -0.87487 -0.87001 -0.78252 -0.75520 -0.75024 -0.72465 -0.72244 -0.70483 -0.69682 -0.66688 -0.66465 -0.61405 -0.61025 -0.59430 -0.59255 -0.59124 -0.58560 -0.54419 -0.49842 -0.49541 -0.48459 -0.46844 -0.45176 -0.44785 -0.43604 -0.43105 -0.41532 -0.41369 -0.40816 -0.40546 -0.39395 -0.39250 -0.37593 -0.36882 -0.36277 -0.36044 -0.35465 -0.35431 -0.34781 -0.34686 -0.34562 -0.33985 -0.33203 -0.32565 -0.32416 -0.32111 -0.31972 -0.31575 -0.31364 -0.30149 -0.29964 -0.28461 -0.27674 -0.24819 -0.24556 -0.24299 -0.24146 -0.20931 -0.20710 -0.18908 -0.18625 -0.10297 -0.10164 -0.08423 -0.07956 -0.04046 -0.03060 -0.02812 0.01969 0.02784 0.03415 0.05997 0.06233 0.07212 0.07437 0.07755 0.07865 0.08011 0.08179 0.10121 0.10258 0.12089 0.12203 0.12903 0.13071 0.13820 0.13972 0.14375 0.14783 0.15598 0.15742 0.16238 0.16424 0.16720 0.17072 0.17202 0.17274 0.18182 0.18676 0.18885 0.19099 0.19410 0.19603 0.19737 0.22078 0.22493 0.22717 0.23653 0.24472 0.24735 0.24898 0.25154 0.25363 0.27364 0.27616 0.28199 0.28342 0.28573 0.29524 0.31345 0.31804 0.32094 0.32319 0.32575 0.33708 0.34064 0.34341 0.35642 0.36079 0.36578 0.37621 0.37693 0.38030 0.39310 0.39480 0.39704 0.40228 0.41321 0.41999 0.43225 0.43858 0.44221 0.44658 0.45592 0.46368 0.47243 0.50734 0.51916 0.52436 0.53452 0.53786 0.54206 0.55316 0.56331 0.56667 0.57720 0.58047 0.58383 0.59261 0.59907 0.61595 0.64218 0.64945 0.65906 0.66727 0.67002 0.68122 0.68740 0.69178 0.69878 0.70626 0.72417 0.75271 0.75461 0.76290 0.76873 0.77899 0.79991 0.81020 0.85608 0.86359 0.86621 0.87109 0.89751 0.90836 0.92166 0.93506 0.94081 0.94499 0.96382 0.96824 0.98986 1.00720 1.01326 1.03093 1.04866 1.05921 1.06941 1.07783 1.08184 1.08608 1.08895 1.09524 1.10369 1.10626 1.12696 1.13068 1.13732 1.15514 1.15566 1.18727 1.20516 1.24646 1.25028 1.31166 1.38245 1.38880 1.39701 1.40216 1.43548 1.46782 5.11753 5.11857 5.12272 5.12912 5.13761 5.13939 5.17148 5.17608 5.18237 5.18762 5.19935 5.20492 5.85976 5.88197 5.89002 7.38176 7.40459 7.50255 7.55692 8.82936 22.38912 22.40035 22.41010 22.42004 22.42280 22.49455 22.49722 22.51995 22.52135 22.60832 22.60982 22.63270 22.63434 31.43483 31.45349 31.46325 31.49545 31.51959 191.61282 191.63825 191.76649 191.83326 217.73376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S S S S N N N N N 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 0.016153 0.360471 0.330344 0.083947 0.083886 0.102143 0.099411 0.102900 0.116770 0.107507 -0.369868 -0.354230 -0.369426 -0.351680 -0.631876 -0.638172 -0.630203 -0.639591 -0.581388 -0.573536 -0.337173 -0.301563 -0.299375 0.217309 0.256980 0.231464 0.259973 0.256754 0.216990 0.263458 0.229811 0.253709 0.217867 0.218993 0.237707 0.215918 0.226519 0.216865 0.255860 0.219069 0.215962 0.236465 0.226875 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 Cl S S S S N N N N N C C C C C C C C C C C C C 0.016153 0.360471 0.330344 0.083947 0.083886 0.102143 0.099411 0.102900 0.116770 0.107507 0.104421 0.137208 0.104318 0.141589 0.058693 0.041972 0.061592 0.039712 -0.581388 -0.573536 -0.337173 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