Gaussian 09 GINC-KIMIK2030 CBGUSER 000051236 EM64L-G09RevD.01 16-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 318.2910999999998 0 1 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6548.inp" -scrdir="/scratch/" chk=000051236.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 000051236 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 21 23 23 24 22 23 9 12 31 7 12 13 16 12 22 38 22 24 8 11 25 15 26 27 10 14 13 17 28 29 30 18 16 32 33 34 35 21 19 36 20 37 20 39 40 41 42 43 24 44 45 1.7109 1.715 1.4152 1.3941 1.0148 1.456 1.3044 1.3465 1.3526 1.397 1.3702 1.014 1.3087 1.3813 1.5308 1.5233 1.0959 1.523 1.0967 1.0972 1.4015 1.3874 1.4105 1.4052 1.0961 1.0951 1.0945 1.3923 1.3801 1.0847 1.0946 1.0938 1.0948 1.4924 1.3918 1.0866 1.397 1.0885 1.3893 1.0858 1.0862 1.095 1.0947 1.0947 1.3791 1.0805 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 22 9 9 12 7 13 12 12 22 22 3 3 3 8 8 11 7 7 7 15 15 26 2 2 10 9 9 13 7 7 7 28 28 29 2 2 3 4 4 10 9 9 16 8 8 8 33 33 34 4 4 14 10 10 19 13 13 20 17 17 20 18 18 19 16 16 16 41 41 42 1 1 5 1 1 24 6 6 23 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 23 12 31 31 12 16 22 38 38 24 8 11 25 11 25 25 15 26 27 26 27 27 10 14 14 13 17 17 28 29 30 29 30 30 3 5 5 10 18 18 16 32 32 33 34 35 34 35 35 14 21 21 19 36 36 20 37 37 20 39 39 19 40 40 41 42 43 42 43 43 5 6 6 24 44 44 23 45 45 88.8782 129.6621 113.2386 117.07 118.3794 118.2136 131.0268 116.8438 112.1006 108.4774 109.2278 108.0501 113.3348 111.2082 104.8789 110.1585 112.5003 109.5657 110.1805 108.9448 108.5247 106.9603 121.736 118.0638 120.2002 118.0832 121.5848 120.332 111.1343 110.6792 112.0593 107.8627 107.2171 107.6969 124.1851 113.9258 121.7117 121.8502 120.0895 118.0603 117.529 121.904 120.5583 111.0745 111.5908 109.9959 108.4738 107.9861 107.5841 124.1238 116.4731 119.4031 120.397 122.2035 117.3971 121.6155 119.7965 118.588 119.5804 120.2138 120.2057 120.0147 119.9105 120.0748 111.0789 110.3433 110.3489 107.9612 107.9521 109.0777 118.9689 117.1351 123.8959 109.6019 121.7761 128.622 115.9073 119.1571 124.9356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 23 23 22 22 12 12 31 31 9 9 31 31 12 12 12 7 7 16 16 13 13 22 22 38 38 12 12 38 38 24 24 22 22 3 3 3 11 11 11 25 25 25 3 3 3 8 8 8 25 25 25 7 7 7 26 26 26 27 27 27 2 2 14 14 2 2 10 10 9 9 17 17 9 9 13 13 4 4 10 10 9 9 32 32 4 4 4 14 14 14 10 10 36 36 13 13 37 37 17 17 39 39 1 1 44 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 22 22 23 23 9 9 9 9 12 12 12 12 7 7 7 12 12 13 13 16 16 12 12 12 12 22 22 22 22 22 22 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 5 6 24 44 10 14 10 14 3 5 3 5 8 11 25 2 5 10 18 14 21 2 3 2 3 1 6 1 6 1 5 23 45 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 13 17 13 17 16 32 16 32 4 18 4 18 19 36 19 36 20 37 20 37 4 21 4 21 41 42 43 41 42 43 20 39 20 39 19 40 19 40 18 40 18 40 6 45 6 45 179.9027 -0.0423 0.0591 -179.985 140.1587 -39.8488 -37.7826 142.2099 -19.6983 165.0831 158.1772 -17.0414 -150.3017 88.5922 -33.7739 179.9964 -5.1421 -0.0095 179.9936 0.0151 -179.9893 -10.5194 174.1297 171.61 -3.7409 -173.9795 5.9615 3.9699 -176.0891 0.0109 -179.9311 0.0386 -179.9979 59.7585 -178.8987 -61.4818 178.924 -59.7332 57.6838 -62.0259 59.317 176.7339 58.9258 178.7546 -61.0112 -60.9414 58.8874 179.1216 -176.7811 -56.9523 63.2818 56.2712 -64.9077 175.7681 -65.4254 173.3957 54.0715 178.4526 57.2737 -62.0505 179.9923 -0.0085 -0.0001 179.9992 -179.9877 -1.0632 0.0049 178.9294 0.0024 179.9994 -179.9969 0.0001 179.9956 -0.5805 -0.0051 179.4187 -179.9945 0.0026 0.0084 -179.9945 -0.0128 179.9917 -178.9525 1.052 -0.4379 119.2571 -120.1252 179.5579 -60.7471 59.8706 0.0017 179.8702 -179.4492 0.4193 -0.012 -179.9694 179.9909 0.0335 0.0067 179.964 -179.8618 0.0955 -0.0691 179.9698 179.9789 0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15526 LenP2D= 47802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.00D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00405 0.00454 0.00545 0.00697 0.00866 0.01167 0.01426 0.01723 0.01779 0.01874 0.01902 0.01968 0.01999 0.02058 0.02075 0.02101 0.02123 0.02150 0.02156 0.02167 0.02181 0.02193 0.02207 0.02226 0.02245 0.02335 0.02350 0.02453 0.02596 0.03499 0.03571 0.04644 0.04880 0.05270 0.05516 0.05557 0.05657 0.05751 0.06002 0.07065 0.07331 0.07414 0.08354 0.12235 0.14581 0.15599 0.15903 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16024 0.16043 0.16121 0.16138 0.16234 0.16651 0.19481 0.21179 0.21909 0.22020 0.22364 0.22601 0.23361 0.23504 0.23905 0.24676 0.24756 0.24982 0.25007 0.25040 0.25540 0.27154 0.29583 0.30102 0.30441 0.32402 0.32692 0.33370 0.33994 0.34071 0.34124 0.34156 0.34243 0.34256 0.34272 0.34283 0.34287 0.34304 0.34369 0.34690 0.34991 0.35241 0.35276 0.35349 0.35462 0.35806 0.35945 0.38155 0.39103 0.41373 0.41859 0.42310 0.44303 0.44894 0.45293 0.45387 0.45609 0.46053 0.46367 0.46948 0.47125 0.47643 0.47963 0.48541 0.51917 0.53410 0.55167 0.60353 0.64659 0.71114 0.88753 RFO step: Lambda=-1.64855601D-07. 1 2 3 0.00091577 0.00000309 0.00000000 0.00000045 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.49066 3.41669 2.66046 2.63209 1.96415 2.79814 2.47110 2.63082 2.55298 2.74065 2.60678 1.92895 2.51758 2.64682 2.92796 2.93120 2.12226 2.91226 2.09444 2.09249 2.75043 2.65160 2.73641 2.70718 2.08687 2.08909 2.08968 2.70508 2.70821 2.06034 2.09233 2.08674 2.08816 2.86422 2.64381 2.07154 2.63979 2.06811 2.69851 2.07071 2.07047 2.08025 2.09088 2.09072 2.60476 2.05364 2.05980 1.51798 2.23952 2.05848 1.98518 2.14275 2.04862 2.25146 1.98457 2.04671 1.95558 1.89052 1.92088 1.96510 1.94149 1.84992 1.89539 1.97239 1.89380 1.87945 1.92367 1.91796 1.87342 2.05261 2.16427 2.06631 2.04264 2.17006 2.07048 1.91194 1.93122 1.95481 1.89296 1.87768 1.89347 2.17693 1.97108 2.13516 2.15744 2.04520 2.08054 2.09677 2.07899 2.10742 1.94240 1.92330 1.94128 1.88545 1.87976 1.88967 2.15458 2.04494 2.08367 2.10967 2.10836 2.06516 2.11110 2.04133 2.13076 2.10184 2.09161 2.08974 2.09274 2.09877 2.09167 1.91365 1.93844 1.93861 1.90137 1.90181 1.86890 2.10100 1.98604 2.19612 1.93194 2.09218 2.25907 2.03323 2.07436 2.17559 -3.13408 0.00088 -0.00032 -3.14103 -3.13994 0.00304 0.00631 -3.13390 0.00427 -3.14073 3.14137 -0.00363 -2.65635 1.50082 -0.61644 -3.10851 0.03680 -0.00063 3.14061 0.00156 -3.14058 -0.00611 3.13217 -3.11437 0.02391 -3.13086 0.01821 -0.02361 3.12546 -0.00119 3.13335 0.00096 -3.14089 1.10565 -3.03856 -1.01596 -3.06422 -0.92525 1.09736 -1.00715 1.13182 -3.12876 1.02014 3.10630 -1.06182 -1.07528 1.01088 3.12593 -3.10464 -1.01847 1.09658 1.08616 -1.00510 -3.10093 -1.03606 -3.12732 1.06004 -3.09728 1.09465 -1.00118 -3.13801 0.00433 0.00228 -3.13856 3.13870 -0.00049 -0.00150 -3.14068 -0.00128 3.14067 3.13961 -0.00162 -3.14129 0.00104 0.00106 -3.13980 -3.14020 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0.00026 0.00004 -0.00013 -0.00005 -0.00022 0.00009 -0.00006 0.00007 -0.00008 -0.00010 0.00005 0.00007 0.00022 -0.00005 -0.00019 0.00011 -0.00003 -0.00031 0.00021 -0.00016 -0.00006 -0.00005 -0.00020 -0.00007 0.00001 -0.00007 -0.00008 -0.00012 0.00004 -0.00001 -0.00005 0.00000 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00017 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00014 -0.00013 -0.00002 0.00017 -0.00003 0.00011 -0.00013 0.00008 -0.00002 0.00009 -0.00036 0.00037 0.00030 -0.00012 -0.00025 -0.00009 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00018 -0.00015 -0.00004 0.00002 -0.00004 0.00002 0.00014 0.00006 -0.00032 0.00001 0.00011 0.00000 0.00016 0.00000 -0.00017 0.00003 -0.00008 0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00015 0.00005 0.00000 -0.00006 -0.00011 0.00005 0.00005 -0.00010 -0.00006 0.00025 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-0.00018 0.00024 0.00006 0.00001 -0.00007 -0.00006 -0.00015 0.00005 0.00013 0.00023 0.00032 -0.00006 -0.00005 0.00019 0.00019 3.49036 3.41690 2.66031 2.63203 1.96410 2.79794 2.47102 2.63083 2.55291 2.74056 2.60666 1.92900 2.51756 2.64677 2.92795 2.93107 2.12225 2.91224 2.09444 2.09249 2.75049 2.65164 2.73624 2.70720 2.08684 2.08910 2.08968 2.70506 2.70821 2.06033 2.09236 2.08674 2.08817 2.86421 2.64382 2.07154 2.63977 2.06812 2.69851 2.07072 2.07046 2.08025 2.09088 2.09074 2.60476 2.05364 2.05981 1.51800 2.23966 2.05835 1.98516 2.14292 2.04859 2.25156 1.98444 2.04680 1.95556 1.89061 1.92052 1.96548 1.94179 1.84980 1.89513 1.97230 1.89385 1.87949 1.92366 1.91798 1.87342 2.05279 2.16412 2.06627 2.04267 2.17002 2.07050 1.91207 1.93128 1.95448 1.89297 1.87780 1.89347 2.17710 1.97108 2.13499 2.15747 2.04512 2.08059 2.09674 2.07901 2.10744 1.94237 1.92345 1.94133 1.88545 1.87969 1.88956 2.15463 2.04498 2.08358 2.10961 2.10861 2.06496 2.11110 2.04131 2.13078 2.10189 2.09162 2.08968 2.09269 2.09886 2.09164 1.91374 1.93838 1.93867 1.90133 1.90173 1.86892 2.10104 1.98612 2.19600 1.93183 2.09195 2.25940 2.03327 2.07434 2.17557 -3.13431 0.00042 -0.00005 -3.14097 -3.14068 0.00170 0.00666 -3.13414 0.00475 -3.14114 3.14079 -0.00510 -2.65532 1.50165 -0.61527 -3.10926 0.03703 -0.00023 3.14109 0.00138 -3.14018 -0.00251 3.13489 -3.11312 0.02429 -3.13421 0.01513 -0.02454 3.12480 -0.00067 3.13362 0.00065 -3.14120 1.10619 -3.03806 -1.01541 -3.06389 -0.92495 1.09770 -1.00704 1.13190 -3.12864 1.01944 3.10574 -1.06256 -1.07606 1.01025 3.12513 -3.10528 -1.01898 1.09590 1.08530 -1.00605 -3.10186 -1.03692 -3.12827 1.05910 -3.09814 1.09370 -1.00212 -3.13895 0.00300 0.00189 -3.13934 3.13990 0.00027 -0.00090 -3.14053 -0.00140 3.14048 3.13986 -0.00145 -3.14101 0.00108 0.00095 -3.14015 -3.14039 0.00066 0.00094 -3.14119 -0.00082 3.14073 3.13877 -0.00286 -0.00348 2.09877 -2.10640 3.13816 -1.04278 1.03523 0.00011 -3.14114 3.14122 -0.00003 0.00012 3.14143 -3.14091 0.00040 -0.00066 3.14122 3.14059 -0.00072 -0.00032 3.14155 3.14052 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.006698 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.045475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 21 23 23 24 22 23 9 12 31 7 12 13 16 12 22 38 22 24 8 11 25 15 26 27 10 14 13 17 28 29 30 18 16 32 33 34 35 21 19 36 20 37 20 39 40 41 42 43 24 44 45 1.8472 1.808 1.4079 1.3928 1.0394 1.4807 1.3076 1.3922 1.351 1.4503 1.3794 1.0208 1.3322 1.4006 1.5494 1.5511 1.1231 1.5411 1.1083 1.1073 1.4555 1.4032 1.448 1.4326 1.1043 1.1055 1.1058 1.4315 1.4331 1.0903 1.1072 1.1043 1.105 1.5157 1.399 1.0962 1.3969 1.0944 1.428 1.0958 1.0956 1.1008 1.1064 1.1064 1.3784 1.0867 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A75 A76 A77 A78 A79 22 9 9 12 7 13 12 12 22 22 3 3 3 8 8 11 7 7 7 15 15 26 2 2 10 9 9 13 7 7 7 28 28 29 2 2 3 4 4 10 9 9 16 8 8 8 33 33 34 4 4 14 10 10 19 13 13 20 17 17 20 18 18 19 16 16 16 41 41 42 1 1 5 1 1 24 6 6 23 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 23 12 31 31 12 16 22 38 38 24 8 11 25 11 25 25 15 26 27 26 27 27 10 14 14 13 17 17 28 29 30 29 30 30 3 5 5 10 18 18 16 32 32 33 34 35 34 35 35 14 21 21 19 36 36 20 37 37 20 39 39 19 40 40 41 42 43 42 43 43 5 6 6 24 44 44 23 45 45 86.974 128.3148 117.9424 113.7423 122.7705 117.3775 128.9989 113.7077 117.2679 112.0463 108.3188 110.0586 112.5922 111.2391 105.9924 108.5978 113.0095 108.5069 107.6844 110.2182 109.8913 107.3391 117.6058 124.0035 118.3906 117.0348 124.3354 118.6298 109.5459 110.6508 112.0021 108.4585 107.5834 108.4878 124.7292 112.9347 122.3358 123.6123 117.1814 119.2063 120.1364 119.1172 120.7463 111.2915 110.197 111.2273 108.0284 107.7022 108.2702 123.4483 117.1662 119.3855 120.8752 120.8 118.3248 120.9568 116.9594 122.0838 120.4264 119.8402 119.7334 119.9054 120.2509 119.8437 109.6443 111.0641 111.0744 108.9404 108.9658 107.0799 120.3785 113.7919 125.8284 110.692 119.8728 129.4352 116.4958 118.8518 124.6524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 23 23 22 22 12 12 31 31 9 9 31 31 12 12 12 7 7 16 16 13 13 22 22 38 38 12 12 38 38 24 24 22 22 3 3 3 11 11 11 25 25 25 3 3 3 8 8 8 25 25 25 7 7 7 26 26 26 27 27 27 2 2 14 14 2 2 10 10 9 9 17 17 9 9 13 13 4 4 10 10 9 9 32 32 4 4 4 14 14 14 10 10 36 36 13 13 37 37 17 17 39 39 1 1 44 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 22 22 23 23 9 9 9 9 12 12 12 12 7 7 7 12 12 13 13 16 16 12 12 12 12 22 22 22 22 22 22 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 5 6 24 44 10 14 10 14 3 5 3 5 8 11 25 2 5 10 18 14 21 2 3 2 3 1 6 1 6 1 5 23 45 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 13 17 13 17 16 32 16 32 4 18 4 18 19 36 19 36 20 37 20 37 4 21 4 21 41 42 43 41 42 43 20 39 20 39 19 40 19 40 18 40 18 40 6 45 6 -179.5697 0.0505 -0.0184 -179.9675 -179.905 0.1742 0.3617 -179.5591 0.2446 -179.9506 179.9872 -0.208 -152.1978 85.9906 -35.3192 -178.1044 2.1084 -0.0362 179.9439 0.0893 -179.9417 -0.3498 179.4603 -178.44 1.3701 -179.3853 1.0432 -1.3526 179.076 -0.0683 179.5277 0.0551 -179.9599 63.3493 -174.0968 -58.2101 -175.5666 -53.0127 62.8741 -57.7056 64.8484 -179.2649 58.4499 177.9782 -60.8381 -61.6092 57.919 179.1028 -177.8825 -58.3543 62.8295 62.2327 -57.5879 -177.67 -59.3616 -179.1821 60.7358 -177.4609 62.7185 -57.3635 -179.7945 0.2482 0.1308 -179.8265 179.8342 -0.0278 -0.086 -179.948 -0.0732 179.9471 179.8866 -0.0931 -179.9825 0.0597 0.0608 -179.897 -179.9203 0.0448 0.0607 -179.9742 -0.0284 180.0033 179.8313 -0.137 -0.1855 120.2656 -120.675 179.7847 -59.7641 59.2953 0.0059 -179.9638 179.9647 -0.005 0.0063 179.9949 -179.957 0.0317 -0.0404 179.9709 179.9293 -0.0594 -0.0151 180.0009 179.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 318.2910999999998 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0.85315 0.10305 0.05001 0.15833 1.17426 0.81374 0.77087 0.31232 0.94664 0.86334 0.83025 0.02036 0.14326 0.17335 1.17424 0.81389 0.74970 0.52046 0.94788 0.89220 0.83512 0.12464 0.14426 0.20887 1.17421 0.81432 0.72602 0.67831 0.92683 0.92251 0.87478 0.23130 0.21788 0.14106 1.17439 0.81396 0.77042 0.33471 0.90742 0.86153 0.80865 0.07712 0.01355 0.09217 1.17432 0.81399 0.75015 0.53772 0.94590 0.87066 0.82246 0.16707 0.13036 0.16735 1.17435 0.81397 0.75560 0.53221 0.94914 0.86969 0.81283 0.19141 0.09021 0.15304 1.17436 0.81408 0.75346 0.52481 0.92503 0.88350 0.82494 -0.02693 0.19242 0.21492 1.17438 0.81410 0.75643 0.51628 0.93834 0.87218 0.81574 0.06534 0.10535 0.16985 1.17416 0.81425 0.72740 0.70718 0.94988 0.89648 0.90980 0.26624 0.17287 0.18720 1.17426 0.81420 0.77993 0.40807 0.88801 0.88675 0.86496 0.14810 0.02595 0.20775 1.17430 0.81423 0.75997 0.57667 0.93076 0.86938 0.86636 0.12058 0.13831 0.27908 1.17439 0.81422 0.77273 0.39278 0.90155 0.88364 0.82231 0.11154 0.11632 0.20047 0.52783 0.31310 0.51914 0.29431 0.51583 0.26797 0.51041 0.24275 0.51432 0.27074 0.51760 0.27708 0.48388 0.15168 0.51590 0.22832 0.51618 0.28525 0.51391 0.24161 0.51574 0.26657 0.52148 0.25546 0.51626 0.22241 0.49759 0.16295 0.52094 0.24639 0.52036 0.24511 0.51019 0.23448 0.51252 0.26232 0.51200 0.25951 0.50651 0.20949 0.51529 0.21492 5.9179 -2.3959 -0.3025 6.3916 -140.3610 -136.2721 -149.9626 1.0061 3.5440 1.6904 1.8375 5.9264 -7.7640 1.0061 3.5440 1.6904 -40.2234 -38.2062 -4.8978 -8.1759 -51.1614 -23.6895 -40.4723 -1.3355 8.6442 -31.6339 -7632.2735 -4272.4084 -1248.1597 159.7142 164.6776 -15.8188 -77.8655 -15.8198 9.6824 -1868.6638 -1553.5346 -918.1525 -28.0951 94.2195 50.6560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2910999999998 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712733 0.000000 5.203378 2.392734 0.000000 8.962916 4.290709 5.364671 0.000000 2.809293 2.370163 2.417032 6.601912 0.000000 2.678147 2.732943 4.372094 6.621693 2.414383 0.000000 5.323563 3.759601 1.480712 6.755580 2.885277 5.223308 0.000000 6.723095 4.802080 2.456693 7.016374 4.299367 6.569630 1.549407 0.000000 6.105880 1.407857 3.010802 2.883523 3.737453 3.933137 4.490800 5.220351 0.000000 6.750984 2.449383 4.447273 2.503376 4.781613 4.239972 5.923243 6.665230 1.455465 0.000000 5.597427 4.472793 2.484750 7.398456 3.471262 5.715899 1.551123 2.558887 5.204005 6.584528 0.000000 4.220259 1.392840 1.307648 5.291025 1.450289 3.072387 2.449193 3.659498 2.520621 3.788771 3.241773 0.000000 8.194564 3.753571 5.403414 1.392171 6.122375 5.683857 6.873147 7.393173 2.476114 1.448046 7.520705 4.991376 0.000000 7.110188 2.482025 2.923653 2.452202 4.477633 5.192723 4.303805 4.664145 1.403164 2.455474 5.024021 3.056914 2.781379 0.000000 7.001035 4.965328 3.008149 6.952782 4.660987 6.719964 2.577275 1.541099 5.295473 6.647298 3.944096 4.002444 7.322147 4.762430 0.000000 8.473424 3.776180 4.298703 1.350979 5.895212 6.391147 5.604192 5.745355 2.458027 2.815021 6.264066 4.486039 2.343726 1.433122 5.751572 0.000000 6.313700 2.916593 5.249855 3.778996 4.910515 3.646659 6.665987 7.597688 2.553971 1.432578 7.284400 4.296646 2.477307 3.798999 7.564748 4.243823 0.000000 9.059653 4.932233 6.778190 2.409968 7.259263 6.430491 8.255549 8.812932 3.790390 2.483715 8.878252 6.252590 1.431469 4.212695 8.694867 3.637389 2.832969 0.000000 7.405035 4.314942 6.632236 4.235578 6.260083 4.734448 8.059125 8.956075 3.821283 2.463053 8.654809 5.695570 2.845221 4.915973 8.871515 5.044623 1.399043 2.445320 0.000000 8.725762 5.159667 7.300165 3.701022 7.323178 6.047870 8.772122 9.503412 4.311047 2.857376 9.377420 6.547840 2.461234 5.086420 9.381752 4.803415 2.453565 1.396915 1.427988 0.000000 9.618120 5.028096 4.935733 2.447902 6.909423 7.729089 6.001276 5.783607 3.837184 4.330698 6.604176 5.460015 3.725623 2.546134 5.803801 1.515678 5.758945 4.856521 6.514717 6.136146 0.000000 1.847179 2.868903 3.721032 7.117986 1.379447 1.332244 4.257653 5.663886 4.258837 4.951588 4.721530 2.554248 6.385525 5.293969 5.915672 6.638272 4.671947 7.323491 5.888239 7.122522 7.821501 0.000000 1.808032 5.037584 6.236200 8.971073 3.869436 2.363119 6.690822 8.098338 6.291609 6.547378 7.008547 5.040107 7.975276 7.517993 8.269466 8.748799 5.750176 8.582972 6.581983 7.987885 10.062641 2.515641 0.000000 2.632508 4.105782 5.735701 7.764863 3.597874 1.400636 6.477054 7.851853 5.220507 5.295200 6.887853 4.448642 6.698059 6.532396 7.974219 7.666328 4.404566 7.235603 5.203739 6.611036 9.049823 2.266599 1.378382 0.000000 4.653870 4.072934 2.175188 7.493970 2.609329 4.997918 1.123054 2.149587 5.028109 6.396914 2.185945 2.699584 7.471512 5.061729 2.756597 6.416366 6.960568 8.806206 8.355507 9.193860 6.920582 3.875673 6.157962 6.129121 0.000000 7.119905 5.778919 3.408882 8.091753 4.955888 7.323091 2.172382 1.108332 6.282228 7.733113 2.726434 4.545313 8.481760 5.742426 2.187230 6.804902 8.626676 9.903324 9.998518 10.580625 6.755265 6.295672 8.637473 8.540162 2.488475 0.000000 7.451117 4.922176 2.656017 6.506702 4.858163 7.009308 2.160812 1.107296 5.075508 6.499859 2.793475 3.961625 7.052340 4.271859 2.182266 5.181057 7.576430 8.483310 8.892172 9.298583 5.013468 6.230612 8.724470 8.350665 3.061863 1.784941 0.000000 6.462302 4.638549 2.720326 6.959826 4.164869 6.240098 2.184417 2.810538 5.100395 6.457623 1.104323 3.613029 7.227867 4.706430 4.265506 5.794364 7.299430 8.592142 8.625761 9.208945 5.982570 5.407372 7.737105 7.471514 3.102036 3.070715 2.590663 0.000000 6.059396 5.516226 3.446374 8.439888 4.259451 6.565823 2.199456 2.798263 6.279813 7.672629 1.105498 4.225502 8.604382 6.054520 4.217828 7.265240 8.357089 9.971187 9.733953 10.474303 7.490356 5.460481 7.616439 7.657694 2.516714 2.504378 3.152977 1.792966 0.000000 4.850830 4.241924 2.777234 7.527930 3.011138 5.067070 2.216755 3.532982 5.140788 6.414605 1.105811 3.087836 7.467850 5.227920 4.781236 6.522215 6.931607 8.751626 8.278699 9.108544 7.062797 4.076680 6.208989 6.141704 2.566411 3.754966 3.807528 1.783301 1.794503 0.000000 4.164416 1.039382 3.261857 4.844547 2.407336 1.827520 4.493513 5.656455 2.105643 2.596073 5.127887 2.045988 4.033149 3.393022 5.781669 4.563654 2.503752 4.991466 3.857915 4.930214 5.914921 2.355612 4.187709 3.139481 4.619322 6.579530 5.873303 5.399233 6.135102 4.715668 0.000000 6.983186 2.729480 2.191729 3.426701 4.210874 5.427607 3.411516 3.626292 2.155560 3.446798 4.164423 2.767209 3.871248 1.090287 3.853029 2.200045 4.698722 5.302331 5.903809 6.159264 2.761019 5.255638 7.648427 6.818500 4.268908 4.691275 3.182962 3.829557 5.137935 4.540849 3.756051 0.000000 6.554237 5.253635 3.457570 7.699291 4.550075 6.594283 2.867675 2.200019 5.798425 7.109744 4.268601 4.213623 7.918006 5.492038 1.107212 6.573046 7.864550 9.249389 9.177981 9.809817 6.770244 5.697903 7.890435 7.740317 2.587241 2.542338 3.110718 4.827050 4.420634 4.987816 5.926894 4.665617 0.000000 6.853630 4.232153 2.658742 5.984008 4.379988 6.180820 2.813211 2.183901 4.411415 5.696358 4.272438 3.511656 6.325495 3.889463 1.104253 4.846775 6.643411 7.673223 7.909241 8.368688 5.024627 5.562826 7.924694 7.468653 3.096455 3.102572 2.540621 4.502967 4.787682 4.980192 5.069641 3.106924 1.789436 0.000000 8.090282 5.923654 3.986011 7.393095 5.762285 7.791785 3.537891 2.197541 6.087806 7.400616 4.752034 5.042051 7.919558 5.375020 1.105009 6.166351 8.407016 9.281801 9.670242 10.068215 5.965773 7.015944 9.360842 9.051722 3.777809 2.548982 2.522127 4.938059 4.903125 5.685696 6.778920 4.456726 1.786339 1.790387 0.000000 5.290201 2.625195 5.013562 4.695512 4.197530 2.612276 6.327296 7.407815 2.826826 2.205038 6.921046 3.881985 3.481294 4.212003 7.413505 4.943656 1.096211 3.928693 2.148099 3.435933 6.445778 3.740366 4.655527 3.308511 6.476974 8.378706 7.526671 7.082181 7.954140 6.461050 1.868460 4.940553 7.583679 6.573076 8.342658 0.000000 10.125330 5.875844 7.546157 2.577032 8.231896 7.510380 9.006867 9.438379 4.635505 3.457463 9.620572 7.145889 2.160387 4.798645 9.296771 3.923686 3.926845 1.094399 3.453211 2.184750 4.878240 8.369289 9.676389 8.329961 9.623512 10.528730 9.016012 9.247917 10.703400 9.563750 6.023026 5.862413 9.922175 8.269002 9.787336 5.022789 0.000000 2.864797 3.269927 2.565911 7.372417 1.020759 3.294035 2.459394 3.884035 4.566759 5.715010 2.974724 2.082242 7.008708 5.109173 4.359907 6.542288 5.919913 8.198676 7.276543 8.318727 7.406107 2.057924 4.301803 4.316637 1.904134 4.349861 4.591924 3.867355 3.562342 2.574273 3.420194 4.648794 4.128881 4.324287 5.452904 5.217755 9.143704 0.000000 7.383532 4.973443 7.353717 5.331029 6.652143 4.795063 8.728387 9.719355 4.713684 3.454273 9.294941 6.303057 3.940974 5.903151 9.631803 6.121047 2.164174 3.434211 1.095771 2.189059 7.600884 6.060066 6.318229 4.961782 8.923391 10.732854 9.735144 9.346413 10.352180 8.824995 4.326966 6.846345 9.846090 8.696478 10.477455 2.464439 4.359669 7.670786 0.000000 9.594714 6.231686 8.394398 4.575662 8.348197 6.924495 9.865092 10.595111 5.406652 3.952978 10.456685 7.622966 3.454963 6.151649 10.448601 5.768184 3.441388 2.166549 2.190152 1.095647 7.022901 8.063586 8.718941 7.343188 10.273427 11.674251 10.381946 10.279400 11.554862 10.163285 5.943586 7.231326 10.866386 9.423336 11.117906 4.329778 2.530261 9.352834 2.516685 0.000000 10.563524 5.900355 6.011637 2.508021 7.904390 8.541823 7.101043 6.862947 4.609110 4.812857 7.679214 6.462051 3.898459 3.453423 6.827364 2.151955 6.193641 4.768511 6.743272 6.134758 1.100819 8.743175 10.897532 9.816692 8.013862 7.820715 6.072492 7.022103 8.566004 8.113001 6.714551 3.824275 7.789569 6.026885 6.920939 7.004261 4.543017 8.448505 7.838862 6.901137 0.000000 9.675756 5.240694 4.840264 3.188022 6.933816 7.945207 5.774679 5.320275 4.184658 4.839901 6.557461 5.501943 4.377427 2.858894 5.128658 2.174163 6.252843 5.541602 7.082746 6.780852 1.106445 7.926610 10.233827 9.289784 6.638643 6.271852 4.589381 6.022169 7.362288 7.143260 6.172900 2.811174 6.105632 4.361133 5.150527 6.860467 5.597370 7.340719 8.151249 7.684741 1.796304 0.000000 9.671952 5.236273 4.835444 3.190465 6.926696 7.938143 5.755877 5.531085 4.182559 4.840683 6.127308 5.495839 4.379775 2.855834 5.823687 2.174229 6.254694 5.545319 7.085982 6.784792 1.106362 7.921136 10.228355 9.282861 6.771903 6.416460 4.634247 5.368288 6.969421 6.614770 6.167322 2.804184 6.846623 5.204230 5.982137 6.861930 5.601742 7.339111 8.154907 7.689263 1.796520 1.779697 0.000000 2.531261 6.112854 7.302318 9.974823 4.915255 3.411053 7.692044 9.097342 7.343696 7.520189 7.960339 6.120726 8.929336 8.590245 9.256831 9.801640 6.623329 9.447837 7.326135 8.750286 11.132665 3.582975 1.086739 2.232474 7.102119 9.585656 9.756716 8.717367 8.503573 7.127966 5.238138 8.734679 8.816959 8.942796 10.342876 5.529283 10.541841 5.264429 6.931816 9.402206 11.952687 11.309489 11.304364 0.000000 3.694841 4.587075 6.494762 7.777919 4.530653 2.150183 7.370793 8.711920 5.495625 5.274639 7.795692 5.187756 6.588211 6.874063 8.781829 7.867988 4.153533 6.913126 4.680348 6.108274 9.318351 3.268456 2.190114 1.090001 7.096258 9.461101 9.142932 8.296868 8.619710 7.053812 3.554621 7.310649 8.596975 8.184276 9.837140 3.107152 7.998346 5.325509 4.243013 6.719802 9.992189 9.626719 9.618807 2.689065 0.000000 0.2356717 0.1651637 0.1016003 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= 281 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 91517 LenC2= 15417 LenP2D= 47241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.89D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.39129163757 -1368.10911036137 0.282181276205 -1368.63605070896 -0.526940347594 -1368.84375123566 -0.207700526701 -1368.90071379916 -0.056962563499 -1368.91793647129 -0.017222672129 -1368.92008820008 -0.002151728790 -1368.92036294970 -0.000274749626 -1368.92042831193 -0.000065362221 -1368.92043717197 -0.000008860042 -1368.92043569647 0.000001475496 -1368.92043533124 0.000000365235 -1368.92043614078 -0.000000809544 -1368.92043629501 -0.000000154229 -1368.92043633553 -0.000000040518 -1368.92043633821 -0.000000002679 -1368.92043633833 -0.000000000121 -1368.92043633843 -0.000000000106 -1368.92043633845 -0.000000000018 -1368.92043634 19 1.364979341163e+03 -7.468228427112e+03 2.602129395003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32826845e+00 -9.42632437e-01 -1.18993144e-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 44 45 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067062537 0.017655331 -0.010436669 -0.012849556 -0.006216326 -0.004647553 -0.013870933 -0.000729381 0.011381319 -0.011153550 0.025889593 0.017593481 0.022429827 -0.005593603 -0.001420740 -0.017634113 -0.019016559 0.004480749 -0.008822737 0.014162683 -0.008713068 -0.002869291 0.004180590 0.000864223 0.044002688 0.025498112 0.006037161 0.015080347 -0.016708919 -0.009307338 0.008813130 0.000858731 -0.008669719 -0.020607030 0.003788610 -0.004594475 0.003211145 -0.002820963 0.000002770 0.017332940 -0.007158808 -0.005446500 -0.000887251 0.004310830 0.002756599 -0.036836427 0.013014390 0.008163193 -0.000591781 -0.016592077 -0.012022326 -0.031297939 -0.016606535 -0.012302519 0.021738841 -0.009395745 -0.006197661 -0.022655911 0.010604299 0.007588090 -0.006201517 0.005679647 0.004381323 -0.038160606 0.034260707 -0.010248106 -0.009947706 -0.036066291 0.015185541 -0.002533511 -0.017659157 0.008006485 0.011781693 -0.005331507 0.008806975 0.007390620 0.002004333 -0.002934881 -0.004082321 -0.000646645 -0.005921069 -0.004816296 0.001717978 -0.001090158 0.006520674 0.003626112 -0.002671234 0.000781821 -0.007675033 -0.002623930 0.011243366 -0.010617233 0.003533567 0.004326906 0.001755332 -0.000482827 0.004714705 -0.002783180 0.006357052 -0.005163055 -0.004089123 0.000107833 -0.000241155 0.006974696 0.002926999 0.006912326 0.000983863 -0.000502882 -0.002041430 0.004727686 0.003469603 -0.000460442 0.010786871 -0.004439635 0.001446948 -0.005189137 -0.003921243 -0.005667938 -0.002361146 -0.001827827 -0.004094219 -0.001059456 -0.000713513 0.004399922 0.002095692 0.006908746 0.004639399 0.006824967 -0.000223780 0.001923763 -0.002504305 0.000714154 -0.002266879 -0.004579927 0.002093789 0.067062537 0.013179683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.96582476148 -1368.96584209873 -0.000017337252 -1368.96584176069 0.000000338037 -1368.96584217245 -0.000000411761 -1368.96584219774 -0.000000025281 -1368.96584220145 -0.000000003714 -1368.96584220189 -0.000000000439 -1368.96584220193 -0.000000000040 -1368.96584220201 -0.000000000077 -1368.96584220 9 1.363126755681e+03 -7.396465665621e+03 2.567384603711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.146563 -14.073030 -14.032204 -14.031269 -13.983803 -13.971670 -10.029914 -10.023665 -9.960835 -9.955457 -9.953518 -9.945435 -9.929750 -9.927251 -9.913969 -9.903206 -9.902275 -9.900764 -9.894700 -9.894114 -9.893946 -9.885248 -9.878813 -9.874910 -7.747876 -5.769920 -5.765615 -5.758789 -0.950368 -0.906090 -0.862527 -0.843929 -0.827433 -0.762274 -0.757012 -0.728533 -0.708337 -0.691236 -0.685652 -0.662278 -0.658119 -0.626941 -0.612279 -0.589491 -0.576798 -0.567099 -0.547701 -0.544174 -0.531771 -0.507733 -0.498932 -0.481387 -0.470465 -0.459198 -0.449542 -0.441228 -0.426634 -0.422676 -0.401196 -0.397856 -0.393255 -0.392506 -0.386930 -0.377188 -0.375227 -0.372113 -0.364036 -0.356365 -0.351845 -0.347340 -0.343021 -0.340327 -0.328608 -0.321186 -0.310367 -0.305338 -0.303134 -0.297777 -0.294481 -0.291818 -0.280860 -0.276034 -0.265310 -0.262874 -0.220730 -0.214248 -0.212056 -0.204342 -0.184629 -0.180986 -0.078495 -0.062433 -0.049908 -0.035197 -0.022354 -0.003889 0.004754 0.023680 0.038315 0.056422 0.077100 0.088291 0.089100 0.102037 0.112119 0.115017 0.119400 0.123115 0.128588 0.132306 0.136262 0.138951 0.143039 0.146684 0.154096 0.158169 0.161108 0.165114 0.170036 0.176977 0.180048 0.186261 0.189329 0.189846 0.195936 0.205550 0.207559 0.210905 0.217550 0.222044 0.230384 0.231455 0.243596 0.246954 0.248651 0.252525 0.258076 0.260578 0.262770 0.268602 0.270362 0.276716 0.278264 0.280699 0.285820 0.293529 0.297935 0.300084 0.301325 0.311909 0.316272 0.326229 0.329364 0.332146 0.343302 0.344234 0.347241 0.353482 0.357903 0.364522 0.368482 0.370277 0.373025 0.379799 0.380853 0.386605 0.389988 0.394771 0.397177 0.401386 0.408841 0.414258 0.419373 0.425003 0.428788 0.432927 0.441340 0.446267 0.457636 0.459066 0.468269 0.477887 0.487932 0.495917 0.499287 0.507803 0.514867 0.536302 0.542662 0.559878 0.566249 0.574085 0.576828 0.582353 0.591890 0.606123 0.612270 0.626476 0.631996 0.640181 0.649470 0.675382 0.679815 0.690295 0.692011 0.709208 0.738141 0.744009 0.757187 0.767081 0.776609 0.786506 0.803855 0.821932 0.834917 0.851466 0.858730 0.880162 0.890010 0.895558 0.919456 0.932200 0.949096 0.965289 0.970576 0.984958 0.993901 1.003972 1.015576 1.029457 1.047039 1.055368 1.076178 1.079379 1.081980 1.095838 1.103348 1.116866 1.122974 1.133369 1.139541 1.152185 1.167693 1.174013 1.186329 1.193437 1.205788 1.224656 1.256473 1.282779 1.290856 1.299555 1.329371 1.361071 1.405370 1.427257 1.440192 1.468076 1.498835 1.518073 1.541444 1.566692 5.059562 5.081812 5.162886 7.364364 22.304907 22.354507 22.400417 22.435915 22.496291 22.506158 22.572278 22.585869 22.610847 22.616729 22.632777 22.634234 22.652989 22.664871 22.699362 22.714807 22.768453 22.796582 31.453317 31.489725 31.545589 31.578891 31.589671 191.616834 121.096005 22.044960 22.043660 22.046025 22.045529 22.045540 15.956612 15.959043 15.956207 15.955873 15.955428 15.960157 15.955662 15.953727 15.952754 15.953697 15.955619 15.955798 15.956487 15.957832 15.954125 15.952160 15.957458 15.955358 18.392310 17.454489 17.459700 17.471358 1.846670 1.887031 1.904300 1.867225 1.908847 1.575663 2.144848 1.583343 1.654576 1.885467 1.589391 1.646441 1.391517 1.559545 1.674491 1.733039 1.474103 1.537287 1.520916 1.571339 1.498140 1.539165 1.473536 1.532889 1.374502 1.351197 1.450525 1.480921 1.384254 1.201337 1.453011 1.479197 1.161306 1.463655 1.123349 1.063629 1.278732 1.039010 1.116515 1.330576 1.864074 1.188600 1.370950 1.063337 1.093959 1.189534 1.324648 1.400500 1.280787 1.498965 1.157001 1.223934 1.158274 1.721832 2.013630 1.358011 1.418332 1.865385 1.211031 1.655475 1.909896 1.540169 1.796342 1.602905 1.999323 1.457442 1.685937 1.776874 2.417453 2.006806 1.625262 1.674900 1.277686 1.212232 1.128182 1.409881 1.159769 1.381495 1.619465 1.499326 1.258063 1.387224 1.378340 1.277472 1.894701 1.173083 1.272799 1.278542 1.402537 1.105709 1.196418 1.459323 1.217172 1.296144 1.332696 1.390815 1.232195 1.147224 1.176016 1.559775 1.286295 1.651937 1.405259 1.566738 1.424772 1.344706 1.356523 1.510055 1.432929 1.412488 1.474858 1.397056 1.661197 1.514567 1.382208 1.361147 1.525585 1.545447 1.428363 1.468200 1.592830 1.711910 1.506812 1.582271 1.719922 1.555651 1.678532 1.728827 1.800598 1.771406 1.879621 1.664665 2.044198 1.760624 1.508247 1.799583 1.717908 1.877220 2.217727 2.082406 1.780747 1.998320 2.022282 2.075717 1.663166 2.161967 2.083475 2.289663 1.997492 2.393540 1.902885 1.977166 2.987695 2.021794 2.271137 2.270002 2.552000 1.952669 2.688391 2.032702 2.389059 2.065520 2.703409 2.173931 2.889667 2.713440 2.759244 2.164756 2.170128 2.473047 2.077425 3.495062 2.496183 2.153053 2.028623 2.828119 2.152987 2.410972 2.346276 2.219815 2.515403 2.728857 2.492667 2.307147 2.449604 2.387801 2.405547 2.870768 2.785797 2.952359 2.890390 2.831847 2.954715 2.692363 2.864571 2.858441 2.942618 2.941651 2.763315 2.748431 2.966845 2.854080 2.571830 2.765716 2.745451 2.596637 2.739097 2.569373 2.746235 2.763508 2.738349 2.756633 2.615698 2.681363 2.732092 2.832805 2.847140 2.816965 2.949712 2.822306 2.760264 2.922300 3.175974 2.686411 3.033197 2.744167 3.282690 3.388162 3.386344 3.520974 3.824755 3.500765 3.686943 3.790112 13.838067 13.891209 13.875704 29.762092 57.408726 57.398178 57.401352 57.395640 57.413330 57.411150 57.408695 57.406191 57.406422 57.399667 57.393621 57.392248 57.388375 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22730 0.97829 1.00721 1.09687 0.84286 1.79619 1.79121 1.80752 0.21055 0.21135 0.20943 0.67878 0.61393 0.81534 0.50559 0.34286 0.87160 1.15904 0.83116 0.81291 0.77986 0.95286 1.03087 1.16120 0.11611 0.19659 0.46404 1.15963 0.83042 0.86462 0.77278 1.05362 0.95259 0.94718 0.19362 0.03576 0.31754 1.15977 0.83026 0.88673 0.76597 1.13352 0.93185 0.85633 0.27320 -0.07165 0.29256 1.15906 0.83123 0.81690 0.73505 0.99332 0.95478 1.18924 0.18734 0.05455 0.46864 1.15963 0.83052 0.87076 0.74652 1.08871 0.93143 0.94466 0.24566 0.00457 0.33524 1.17441 0.81413 0.73342 0.56978 0.81488 0.87402 0.88725 0.09350 0.07324 0.06096 1.17432 0.81420 0.72656 0.61790 0.92224 0.85881 0.86887 0.18460 0.12618 0.06945 1.17438 0.81394 0.76521 0.30493 0.82398 0.95788 0.78864 -0.07299 -0.11630 0.19648 1.17429 0.81378 0.74607 0.49687 0.90788 0.91241 0.80242 -0.14801 -0.14994 0.22691 1.17426 0.81428 0.72657 0.68722 0.92517 0.91954 0.85810 0.23226 0.22703 0.12690 1.17440 0.81436 0.77965 0.17967 0.80993 0.88660 0.84175 0.08614 0.01037 0.17513 1.17438 0.81380 0.76403 0.40886 0.92003 0.87883 0.77868 0.04071 0.08598 0.21743 1.17428 0.81396 0.74543 0.57151 0.93777 0.92510 0.78563 0.07473 0.14573 0.25303 1.17425 0.81437 0.72444 0.68784 0.92266 0.92143 0.86103 0.22844 0.22821 0.13364 1.17446 0.81396 0.76881 0.38061 0.89676 0.90632 0.73810 0.08866 -0.11638 0.21876 1.17435 0.81395 0.74885 0.56256 0.94375 0.91129 0.76821 0.13907 0.00847 0.25607 1.17440 0.81400 0.75614 0.54509 0.93753 0.92272 0.74700 0.18849 0.01299 0.23295 1.17440 0.81410 0.75112 0.54970 0.91053 0.93726 0.75926 -0.00880 0.15726 0.24767 1.17441 0.81414 0.75487 0.53608 0.92047 0.93039 0.75459 0.05644 0.04050 0.24996 1.17420 0.81428 0.72573 0.72180 0.94096 0.87362 0.91839 0.25545 0.16140 0.20919 1.17446 0.81425 0.77285 0.45206 0.84435 0.86687 0.83008 0.11874 -0.00226 0.23487 1.17442 0.81423 0.75695 0.60864 0.89293 0.86025 0.85002 0.08139 0.14760 0.30912 1.17442 0.81425 0.77250 0.37812 0.91880 0.86619 0.80792 0.08455 0.08467 0.21921 0.51784 0.33851 0.51397 0.29903 0.51163 0.28142 0.50765 0.25682 0.50950 0.27718 0.51142 0.27755 0.46884 0.12643 0.50352 0.18356 0.51088 0.29152 0.50829 0.24714 0.51108 0.27256 0.51787 0.25258 0.51264 0.22644 0.49091 0.17143 0.51679 0.26170 0.51601 0.25623 0.50773 0.24265 0.50751 0.26681 0.50760 0.26714 0.50399 0.22093 0.51076 0.22640 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 44 45 S N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.252048 -0.504638 -0.127760 -0.058530 -0.390112 -0.157706 -0.095579 -0.363124 0.363856 0.217317 -0.691321 0.241988 -0.082749 -0.427189 -0.696290 0.129949 -0.326572 -0.331306 -0.292506 -0.231859 -0.795011 -0.106280 -0.495552 -0.120614 0.143647 0.187004 0.206949 0.235529 0.213326 0.211027 0.404732 0.312914 0.197600 0.244572 0.216359 0.229546 0.260916 0.337652 0.221512 0.227762 0.249624 0.225678 0.225263 0.275084 0.262845 0.00000 2.45075902e+00 -7.78917900e-01 -2.27573650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2292 -1.9798 -0.5784 6.5618 -144.4596 -127.3379 -156.7954 2.2821 -2.0952 -1.0560 -1.5953 15.5264 -13.9311 2.2821 -2.0952 -1.0560 -32.5452 -45.7241 34.6633 -10.7270 -30.9412 5.6913 -35.2432 25.4639 8.2855 2.7199 -7777.9096 -5149.9412 -589.6402 206.8959 243.4426 -99.7912 -79.4210 308.7789 -93.8715 -1996.2575 -1502.1721 -1108.1550 -47.8192 64.9269 29.9216 0 -1368.9658422 4.973E-9 3.209E-5 -1.1860625,11.5434964,-10.357434,1.696696,-1.5576996,-0.7851327 C01 [X(C18H21N5S1)] 2.450759 -0.7789179 -0.2275736 @ -0.000013232 0.000019430 -0.000026845 0.000023312 0.000018743 0.000060356 0.000080935 -0.000047096 -0.000034188 0.000004058 0.000037836 0.000007907 -0.000001160 -0.000015651 0.000071863 0.000042695 0.000025677 -0.000020686 -0.000059250 -0.000007818 0.000046736 0.000011746 -0.000016781 -0.000017515 0.000066882 -0.000144694 -0.000037853 -0.000078968 0.000010739 0.000038198 -0.000035259 0.000001211 0.000030279 -0.000074375 0.000077079 -0.000086322 0.000048892 -0.000045541 0.000002056 -0.000027109 0.000090866 -0.000034788 -0.000011592 -0.000019856 -0.000020005 -0.000033593 -0.000050975 -0.000011769 0.000064077 0.000080603 -0.000028007 0.000011225 0.000027055 -0.000003869 -0.000016870 -0.000012325 0.000015595 -0.000011933 -0.000022606 -0.000018392 0.000020655 -0.000009007 0.000001863 -0.000004270 -0.000046533 -0.000002563 -0.000018072 -0.000026422 0.000018906 -0.000027774 0.000040953 0.000005912 0.000008907 0.000007150 -0.000012098 0.000000643 0.000008659 0.000003654 -0.000008870 0.000004254 0.000002130 0.000002484 0.000002190 -0.000005286 0.000008978 0.000008253 -0.000007593 0.000011556 -0.000016098 0.000003323 -0.000023845 0.000043799 0.000010771 0.000023486 -0.000012792 0.000010240 0.000009843 0.000001607 0.000006429 -0.000012182 0.000013042 0.000010385 -0.000007315 0.000011773 0.000015053 -0.000010560 -0.000045801 0.000002758 -0.000004739 -0.000010700 -0.000001880 0.000014921 0.000018697 0.000018186 0.000008230 -0.000011877 -0.000014148 0.000001140 -0.000004185 0.000006819 -0.000012854 0.000006551 -0.000006075 -0.000001867 -0.000001414 0.000008659 -0.000007882 0.000001812 -0.000012114 0.000033571 0.000014454 -0.000003048 0.000005332 -0.000004262 0.000006970 318.2910999999998 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051236 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2910999999998 0 1 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7366.inp" -scrdir="/scratch/" chk=000051236-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 000051236 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 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000182 0.000054 0.098420 0.025836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2096.9884445740 290 672 290 90 90 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 45 45 45 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 0 0 318.2910999999998 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712733 0.000000 5.203378 2.392734 0.000000 8.962916 4.290709 5.364670 0.000000 2.809294 2.370162 2.417032 6.601911 0.000000 2.678147 2.732943 4.372094 6.621692 2.414383 0.000000 5.323563 3.759601 1.480713 6.755580 2.885277 5.223308 0.000000 6.723094 4.802080 2.456693 7.016373 4.299367 6.569630 1.549407 0.000000 6.105881 1.407858 3.010802 2.883522 3.737453 3.933138 4.490801 5.220351 0.000000 6.750984 2.449383 4.447273 2.503376 4.781612 4.239972 5.923244 6.665229 1.455465 0.000000 5.597427 4.472792 2.484750 7.398456 3.471262 5.715899 1.551123 2.558887 5.204005 6.584528 0.000000 4.220259 1.392839 1.307648 5.291025 1.450288 3.072387 2.449193 3.659498 2.520622 3.788771 3.241773 0.000000 8.194564 3.753572 5.403415 1.392171 6.122375 5.683857 6.873148 7.393173 2.476114 1.448046 7.520705 4.991376 0.000000 7.110188 2.482026 2.923652 2.452203 4.477632 5.192723 4.303805 4.664144 1.403164 2.455475 5.024021 3.056914 2.781380 0.000000 7.001035 4.965328 3.008148 6.952782 4.660987 6.719964 2.577274 1.541100 5.295473 6.647298 3.944096 4.002444 7.322148 4.762429 0.000000 8.473425 3.776181 4.298703 1.350979 5.895212 6.391147 5.604193 5.745354 2.458027 2.815022 6.264066 4.486040 2.343726 1.433123 5.751573 0.000000 6.313700 2.916593 5.249855 3.778996 4.910514 3.646659 6.665987 7.597687 2.553971 1.432579 7.284400 4.296646 2.477307 3.799000 7.564748 4.243823 0.000000 9.059654 4.932234 6.778190 2.409968 7.259263 6.430491 8.255549 8.812932 3.790390 2.483715 8.878252 6.252590 1.431468 4.212695 8.694867 3.637390 2.832970 0.000000 7.405036 4.314943 6.632236 4.235578 6.260083 4.734448 8.059125 8.956075 3.821283 2.463052 8.654808 5.695570 2.845220 4.915973 8.871515 5.044623 1.399043 2.445320 0.000000 8.725762 5.159668 7.300165 3.701022 7.323178 6.047871 8.772122 9.503412 4.311047 2.857376 9.377420 6.547840 2.461234 5.086421 9.381753 4.803416 2.453566 1.396915 1.427988 0.000000 9.618120 5.028096 4.935733 2.447902 6.909422 7.729089 6.001277 5.783607 3.837183 4.330698 6.604175 5.460015 3.725623 2.546134 5.803801 1.515678 5.758945 4.856521 6.514717 6.136146 0.000000 1.847179 2.868902 3.721032 7.117986 1.379447 1.332244 4.257653 5.663886 4.258837 4.951588 4.721530 2.554248 6.385525 5.293969 5.915672 6.638272 4.671947 7.323492 5.888239 7.122522 7.821501 0.000000 1.808032 5.037583 6.236200 8.971072 3.869436 2.363119 6.690821 8.098337 6.291609 6.547378 7.008546 5.040107 7.975276 7.517993 8.269466 8.748800 5.750175 8.582972 6.581983 7.987886 10.062641 2.515641 0.000000 2.632508 4.105781 5.735701 7.764862 3.597874 1.400636 6.477054 7.851852 5.220507 5.295199 6.887852 4.448642 6.698059 6.532396 7.974218 7.666328 4.404565 7.235603 5.203738 6.611036 9.049823 2.266599 1.378382 0.000000 4.653871 4.072933 2.175189 7.493969 2.609329 4.997919 1.123053 2.149586 5.028110 6.396914 2.185945 2.699585 7.471513 5.061729 2.756596 6.416366 6.960568 8.806206 8.355508 9.193861 6.920582 3.875674 6.157963 6.129121 0.000000 7.119905 5.778918 3.408882 8.091752 4.955888 7.323091 2.172381 1.108332 6.282228 7.733113 2.726434 4.545313 8.481760 5.742425 2.187230 6.804902 8.626676 9.903324 9.998518 10.580625 6.755265 6.295672 8.637472 8.540162 2.488474 0.000000 7.451118 4.922176 2.656017 6.506702 4.858163 7.009309 2.160813 1.107296 5.075508 6.499859 2.793476 3.961626 7.052340 4.271858 2.182266 5.181057 7.576430 8.483310 8.892172 9.298584 5.013468 6.230613 8.724470 8.350665 3.061863 1.784941 0.000000 6.462302 4.638549 2.720326 6.959826 4.164869 6.240097 2.184417 2.810537 5.100394 6.457623 1.104322 3.613029 7.227867 4.706430 4.265506 5.794364 7.299429 8.592142 8.625760 9.208945 5.982570 5.407372 7.737104 7.471513 3.102035 3.070715 2.590664 0.000000 6.059395 5.516225 3.446374 8.439889 4.259451 6.565823 2.199456 2.798263 6.279814 7.672629 1.105499 4.225502 8.604382 6.054520 4.217828 7.265241 8.357088 9.971188 9.733953 10.474304 7.490356 5.460481 7.616439 7.657694 2.516713 2.504377 3.152977 1.792966 0.000000 4.850831 4.241924 2.777234 7.527931 3.011138 5.067070 2.216756 3.532981 5.140789 6.414606 1.105810 3.087837 7.467851 5.227920 4.781235 6.522215 6.931607 8.751627 8.278699 9.108545 7.062798 4.076681 6.208989 6.141704 2.566411 3.754966 3.807529 1.783301 1.794503 0.000000 4.164417 1.039382 3.261857 4.844546 2.407336 1.827521 4.493513 5.656455 2.105644 2.596073 5.127887 2.045989 4.033148 3.393022 5.781669 4.563654 2.503751 4.991466 3.857915 4.930214 5.914921 2.355612 4.187710 3.139481 4.619322 6.579530 5.873304 5.399232 6.135102 4.715669 0.000000 6.983186 2.729481 2.191729 3.426701 4.210873 5.427607 3.411516 3.626292 2.155560 3.446798 4.164422 2.767209 3.871248 1.090286 3.853030 2.200045 4.698722 5.302331 5.903808 6.159264 2.761019 5.255638 7.648427 6.818500 4.268908 4.691275 3.182962 3.829557 5.137936 4.540849 3.756051 0.000000 6.554238 5.253635 3.457570 7.699290 4.550075 6.594283 2.867675 2.200020 5.798425 7.109744 4.268602 4.213623 7.918007 5.492037 1.107212 6.573046 7.864550 9.249389 9.177981 9.809817 6.770244 5.697904 7.890435 7.740317 2.587241 2.542338 3.110718 4.827050 4.420634 4.987817 5.926895 4.665617 0.000000 6.853629 4.232153 2.658741 5.984008 4.379988 6.180820 2.813211 2.183901 4.411415 5.696358 4.272438 3.511656 6.325496 3.889463 1.104253 4.846775 6.643411 7.673223 7.909241 8.368688 5.024628 5.562826 7.924694 7.468652 3.096454 3.102571 2.540622 4.502967 4.787682 4.980192 5.069641 3.106924 1.789435 0.000000 8.090282 5.923654 3.986011 7.393094 5.762285 7.791785 3.537891 2.197541 6.087806 7.400616 4.752034 5.042051 7.919558 5.375020 1.105009 6.166350 8.407016 9.281801 9.670242 10.068215 5.965773 7.015944 9.360841 9.051722 3.777808 2.548982 2.522127 4.938059 4.903125 5.685695 6.778920 4.456726 1.786338 1.790387 0.000000 5.290201 2.625195 5.013562 4.695511 4.197530 2.612276 6.327296 7.407815 2.826827 2.205038 6.921046 3.881986 3.481294 4.212004 7.413505 4.943657 1.096210 3.928694 2.148099 3.435933 6.445778 3.740365 4.655527 3.308510 6.476975 8.378706 7.526672 7.082181 7.954140 6.461050 1.868460 4.940554 7.583679 6.573076 8.342659 0.000000 10.125330 5.875844 7.546156 2.577031 8.231895 7.510380 9.006867 9.438378 4.635505 3.457463 9.620572 7.145889 2.160386 4.798645 9.296771 3.923685 3.926845 1.094398 3.453211 2.184750 4.878239 8.369289 9.676389 8.329960 9.623511 10.528729 9.016012 9.247917 10.703399 9.563750 6.023025 5.862412 9.922175 8.269002 9.787336 5.022788 0.000000 2.864797 3.269927 2.565911 7.372417 1.020759 3.294036 2.459393 3.884035 4.566760 5.715010 2.974724 2.082242 7.008709 5.109173 4.359906 6.542289 5.919913 8.198676 7.276543 8.318728 7.406107 2.057925 4.301803 4.316637 1.904134 4.349861 4.591924 3.867354 3.562342 2.574274 3.420195 4.648795 4.128881 4.324287 5.452904 5.217756 9.143704 0.000000 7.383531 4.973443 7.353717 5.331029 6.652142 4.795063 8.728386 9.719354 4.713684 3.454273 9.294941 6.303057 3.940973 5.903152 9.631802 6.121047 2.164174 3.434211 1.095771 2.189060 7.600884 6.060065 6.318229 4.961781 8.923391 10.732853 9.735144 9.346412 10.352180 8.824995 4.326965 6.846345 9.846090 8.696477 10.477455 2.464438 4.359669 7.670786 0.000000 9.594714 6.231687 8.394397 4.575662 8.348197 6.924495 9.865092 10.595110 5.406652 3.952977 10.456684 7.622966 3.454962 6.151649 10.448601 5.768184 3.441388 2.166549 2.190152 1.095647 7.022901 8.063586 8.718941 7.343188 10.273427 11.674250 10.381946 10.279399 11.554862 10.163286 5.943586 7.231325 10.866386 9.423336 11.117906 4.329778 2.530261 9.352834 2.516685 0.000000 10.563524 5.900355 6.011637 2.508022 7.904389 8.541823 7.101043 6.862947 4.609110 4.812858 7.679213 6.462051 3.898459 3.453423 6.827364 2.151954 6.193641 4.768511 6.743271 6.134758 1.100818 8.743176 10.897532 9.816692 8.013861 7.820715 6.072491 7.022103 8.566004 8.113001 6.714550 3.824274 7.789568 6.026885 6.920939 7.004261 4.543017 8.448505 7.838862 6.901137 0.000000 9.675756 5.240695 4.840263 3.188022 6.933815 7.945207 5.774679 5.320275 4.184657 4.839902 6.557460 5.501943 4.377428 2.858894 5.128658 2.174162 6.252843 5.541602 7.082746 6.780852 1.106445 7.926610 10.233827 9.289784 6.638642 6.271852 4.589380 6.022168 7.362288 7.143260 6.172899 2.811174 6.105632 4.361133 5.150527 6.860467 5.597370 7.340719 8.151249 7.684740 1.796303 0.000000 9.671952 5.236273 4.835444 3.190466 6.926695 7.938143 5.755877 5.531085 4.182558 4.840683 6.127307 5.495839 4.379776 2.855834 5.823687 2.174229 6.254695 5.545319 7.085981 6.784792 1.106362 7.921136 10.228354 9.282860 6.771903 6.416459 4.634246 5.368288 6.969421 6.614770 6.167322 2.804183 6.846622 5.204230 5.982137 6.861930 5.601742 7.339111 8.154907 7.689263 1.796521 1.779697 0.000000 2.531261 6.112854 7.302318 9.974823 4.915256 3.411053 7.692044 9.097342 7.343697 7.520189 7.960339 6.120727 8.929337 8.590246 9.256831 9.801640 6.623328 9.447837 7.326135 8.750287 11.132665 3.582974 1.086740 2.232474 7.102120 9.585656 9.756717 8.717366 8.503573 7.127967 5.238139 8.734679 8.816959 8.942795 10.342875 5.529283 10.541841 5.264429 6.931816 9.402207 11.952687 11.309490 11.304365 0.000000 3.694841 4.587076 6.494763 7.777919 4.530654 2.150183 7.370793 8.711920 5.495626 5.274639 7.795693 5.187757 6.588212 6.874063 8.781829 7.867990 4.153533 6.913127 4.680349 6.108275 9.318351 3.268456 2.190114 1.090001 7.096259 9.461101 9.142932 8.296868 8.619710 7.053813 3.554622 7.310650 8.596976 8.184276 9.837140 3.107152 7.998346 5.325510 4.243014 6.719803 9.992189 9.626719 9.618807 2.689065 0.000000 C18H21N5S 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 0 0 318.2910999999998 AuxInfo=1/0/N:15,11,21,8,19,20,17,18,24,23,14,7,16,10,13,9,12,22,6,4,3,2,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:45SNN2N2NN2CCC3C3CC3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s2;s9;s7;s2s3s5;s4s10;s9;s8;s4s14;s10;s13;s17;s18s19;s16;s1s5s6;s1;s6s23;s7;s8;s8;s11;s11;s11;s2;s14;s15;s15;s15;s17;s18;s5;s19;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2356717 0.1651637 0.1016003 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= 18145 NPrTT= 91517 LenC2= 15417 LenP2D= 47241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.89D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.47472756783 -1367.89994476524 0.574782802590 -1368.50324209702 -0.603297331784 -1368.86888760342 -0.365645506395 -1368.91959634503 -0.050708741615 -1368.96026965865 -0.040673313616 -1368.96502109190 -0.004751433250 -1368.96568494899 -0.000663857094 -1368.96581615442 -0.000131205424 -1368.96582928063 -0.000013126212 -1368.96587203670 -0.000042756068 -1368.96587197702 0.000000059679 -1368.96587250516 -0.000000528143 -1368.96587264928 -0.000000144120 -1368.96587269520 -0.000000045922 -1368.96587269837 -0.000000003170 -1368.96587269852 -0.000000000147 -1368.96587269860 -0.000000000084 -1368.96587269861 -0.000000000002 -1368.96587270 19 1.363126526443e+03 -7.396465052465e+03 2.567384208748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=902564391. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 8.58D+02 1.39D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.71D+02 3.16D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.17D+00 1.44D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.06D-03 4.43D-03. 92 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.39D-07 2.80D-05. 18 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.32D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.34D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 652 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.428 3.404 352.043 -2.968 -9.356 125.758 623.020 4.196 702.223 -1.002 -28.021 192.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5453.200S 2017-05-16T03:49:52.000+02:00 -88.14656 -14.07304 -14.03221 -14.03128 -13.98380 -13.97167 -10.02992 -10.02367 -9.96084 -9.95545 -9.95351 -9.94544 -9.92975 -9.92726 -9.91398 -9.90321 -9.90228 -9.90077 -9.89470 -9.89412 -9.89395 -9.88524 -9.87882 -9.87491 -7.74788 -5.76992 -5.76562 -5.75879 -0.95037 -0.90609 -0.86253 -0.84393 -0.82743 -0.76228 -0.75701 -0.72853 -0.70834 -0.69124 -0.68565 -0.66228 -0.65812 -0.62694 -0.61228 -0.58949 -0.57680 -0.56710 -0.54770 -0.54418 -0.53177 -0.50774 -0.49894 -0.48139 -0.47047 -0.45920 -0.44954 -0.44123 -0.42664 -0.42268 -0.40120 -0.39786 -0.39326 -0.39251 -0.38693 -0.37719 -0.37523 -0.37211 -0.36404 -0.35637 -0.35184 -0.34734 -0.34302 -0.34033 -0.32861 -0.32119 -0.31037 -0.30534 -0.30314 -0.29778 -0.29448 -0.29182 -0.28086 -0.27604 -0.26532 -0.26288 -0.22073 -0.21425 -0.21206 -0.20434 -0.18463 -0.18098 -0.07850 -0.06244 -0.04991 -0.03520 -0.02236 -0.00389 0.00475 0.02368 0.03831 0.05642 0.07708 0.08828 0.08910 0.10203 0.11211 0.11500 0.11940 0.12312 0.12858 0.13230 0.13626 0.13894 0.14304 0.14668 0.15409 0.15817 0.16110 0.16511 0.17004 0.17697 0.18004 0.18626 0.18931 0.18984 0.19594 0.20555 0.20756 0.21090 0.21756 0.22202 0.23036 0.23145 0.24359 0.24693 0.24865 0.25251 0.25807 0.26056 0.26276 0.26859 0.27034 0.27671 0.27819 0.28068 0.28579 0.29350 0.29791 0.30006 0.30132 0.31187 0.31626 0.32621 0.32935 0.33216 0.34330 0.34423 0.34723 0.35348 0.35789 0.36451 0.36848 0.37028 0.37301 0.37976 0.38084 0.38661 0.38998 0.39475 0.39718 0.40137 0.40883 0.41423 0.41938 0.42496 0.42879 0.43292 0.44133 0.44624 0.45762 0.45906 0.46826 0.47788 0.48791 0.49592 0.49927 0.50776 0.51484 0.53630 0.54264 0.55986 0.56625 0.57408 0.57682 0.58235 0.59189 0.60611 0.61229 0.62647 0.63203 0.64018 0.64945 0.67538 0.67982 0.69030 0.69201 0.70922 0.73815 0.74401 0.75718 0.76707 0.77660 0.78650 0.80386 0.82191 0.83490 0.85145 0.85871 0.88016 0.89002 0.89555 0.91945 0.93220 0.94909 0.96528 0.97057 0.98495 0.99390 1.00395 1.01555 1.02946 1.04704 1.05535 1.07618 1.07938 1.08197 1.09584 1.10334 1.11688 1.12298 1.13337 1.13954 1.15216 1.16770 1.17399 1.18635 1.19343 1.20574 1.22466 1.25648 1.28277 1.29083 1.29955 1.32937 1.36107 1.40535 1.42725 1.44019 1.46807 1.49882 1.51804 1.54143 1.56670 5.05956 5.08180 5.16286 7.36436 22.30490 22.35450 22.40041 22.43591 22.49629 22.50616 22.57227 22.58586 22.61085 22.61673 22.63278 22.63423 22.65299 22.66487 22.69935 22.71480 22.76846 22.79657 31.45330 31.48972 31.54558 31.57889 31.58967 191.61683 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 44 45 S N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.252022 -0.504553 -0.127796 -0.058523 -0.389993 -0.157657 -0.095619 -0.363077 0.363776 0.217399 -0.691277 0.241921 -0.082722 -0.427204 -0.696365 0.129976 -0.326627 -0.331322 -0.292475 -0.231861 -0.795054 -0.106423 -0.495526 -0.120633 0.143663 0.186995 0.206948 0.235520 0.213330 0.211013 0.404701 0.312890 0.197618 0.244601 0.216374 0.229569 0.260937 0.337657 0.221490 0.227773 0.249632 0.225675 0.225272 0.275083 0.262872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N N N N C C C C C C C C C C C C C C C C C C 0.252022 -0.099853 -0.127796 -0.058523 -0.052336 -0.157657 0.048044 0.030866 0.363776 0.217399 -0.031414 0.241921 -0.082722 -0.114314 -0.037772 0.129976 -0.097058 -0.070385 -0.070986 -0.004088 -0.094475 -0.106423 -0.220442 0.142239 0.00000 2.51201632e+00 -5.94778675e-01 -1.78108382e-02 3.34427923e+02 3.40412895e+00 3.52042926e+02 -2.96823754e+00 -9.35575294e+00 1.25757679e+02 -5.7064 0.0004 0.0008 0.0008 2.0676 6.1952 18.7504 23.3327 32.8390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2641 23.0861 32.8327 52.9270 62.4985 72.6749 77.2536 93.4840 99.3704 116.2324 134.4007 159.0466 177.3803 181.5488 209.0939 222.3913 230.1123 236.9410 253.9763 274.9178 294.9674 313.8161 345.2559 381.5310 437.6359 439.0464 470.5890 475.5580 485.0969 493.8138 521.3180 523.0665 533.8926 539.5929 586.7101 594.8694 617.6490 637.9422 659.5451 663.8059 673.5765 680.3892 699.6287 755.5293 765.9067 778.5570 788.5043 805.4635 814.2996 841.9156 853.9737 860.2960 866.5145 870.7977 894.7718 939.6601 945.3287 960.1019 965.9755 981.7859 991.0528 996.4446 1013.6253 1031.1124 1036.7534 1042.0877 1046.7282 1079.5321 1104.0491 1108.8220 1122.6646 1135.5830 1169.7414 1175.9490 1193.2279 1236.6671 1244.9857 1257.8192 1264.3453 1270.0201 1279.6888 1283.0192 1330.5428 1343.9910 1357.3800 1380.3400 1382.1984 1387.8160 1391.2522 1393.7985 1426.1607 1450.7767 1453.7567 1463.3913 1463.9267 1465.5125 1467.2351 1475.8075 1479.8402 1488.5950 1494.7283 1505.3937 1548.5589 1552.6895 1579.1843 1615.7814 1634.3990 1667.0983 2811.8288 2975.6259 2978.8646 2979.7649 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