Gaussian 09 GINC-KIMIK2034 CBGUSER 000256566 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2911999999998 0 1 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4633.inp" -scrdir="/scratch/" chk=000256566.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256566 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 32 16 16 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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 R48 R49 R50 R51 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 22 24 24 24 25 25 25 11 21 24 23 25 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 12 13 14 15 34 16 35 18 19 17 20 17 36 37 21 38 22 39 40 41 42 23 23 43 44 45 46 47 48 49 1.6622 1.3874 1.4547 1.3886 1.4565 1.4883 1.5012 1.4367 1.4922 1.4874 1.3517 1.5374 1.1154 1.1156 1.54 1.1155 1.1149 1.1181 1.1183 1.1142 1.116 1.4077 1.4138 1.4812 1.4018 1.0877 1.3939 1.0851 1.4023 1.4031 1.4027 1.4949 1.3968 1.0906 1.0857 1.3991 1.0908 1.3963 1.0911 1.0998 1.0994 1.0978 1.4145 1.3998 1.0902 1.0961 1.0929 1.0957 1.0959 1.0938 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 21 23 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 12 1 1 5 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 21 14 14 22 15 15 15 40 40 41 2 2 18 19 19 23 3 3 21 2 2 2 44 44 45 3 3 3 47 47 48 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 13 13 5 14 14 15 34 34 16 35 35 18 19 19 17 20 20 17 36 36 16 37 37 21 38 38 22 39 39 40 41 42 41 42 42 18 23 23 23 43 43 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 114.4147 113.6989 112.4136 117.7842 114.6206 115.657 120.3163 123.9585 113.7174 110.3201 106.722 109.4516 110.8061 105.4817 113.1342 106.6514 111.3239 108.9739 109.2397 107.3018 110.5322 109.5496 109.0116 110.5143 110.9494 106.1767 110.8666 110.7936 108.6868 109.3853 110.6364 106.3782 121.9454 118.5112 119.3199 120.6885 118.7113 120.5938 120.3465 120.5643 119.0886 119.641 120.975 119.3594 119.5916 119.6105 120.761 120.0565 119.3957 120.5468 121.1359 119.3547 119.5093 119.4988 120.4119 120.0892 119.1615 121.4237 119.3954 120.0978 120.0215 119.8584 111.2244 111.2984 112.8006 107.2173 106.9797 107.0189 116.2581 123.4492 120.1251 119.6514 121.1304 119.2143 122.7765 116.9064 120.1817 111.0903 109.0403 102.063 111.347 111.6167 111.307 110.7304 109.0948 102.1644 111.2466 111.8457 111.3893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 24 24 21 21 21 25 25 23 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 1 1 5 5 10 10 34 34 10 10 35 35 11 11 19 19 11 11 18 18 12 12 20 20 12 12 12 17 17 17 13 13 36 36 14 14 38 38 14 14 39 39 2 2 18 18 19 19 43 43 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 24 24 24 23 23 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 23 44 45 46 21 22 47 48 49 8 26 27 8 26 27 9 28 29 9 28 29 12 13 12 13 6 30 31 6 30 31 7 32 33 7 32 33 1 14 1 14 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 15 34 15 34 16 35 16 35 18 19 18 19 17 20 17 20 17 36 17 36 21 38 21 38 22 39 22 39 16 37 16 37 40 41 42 40 41 42 15 37 15 37 2 23 2 23 23 43 23 43 3 22 3 22 3 21 3 21 123.0442 -61.6673 52.692 -70.3894 171.7819 -66.7838 117.4459 54.8182 -67.9369 174.0662 -45.6211 -169.0264 76.8651 90.9887 -32.4166 -146.5251 -9.0331 -128.8235 114.4335 -147.0784 93.1312 -23.6118 8.3796 -177.0916 144.0667 -41.4046 -7.2636 -129.2755 114.936 175.6213 53.6093 -62.1792 -45.3433 -166.9927 76.4659 131.6542 10.0048 -106.5366 -2.7451 178.1901 -179.6098 1.3255 55.1746 176.6177 -65.8809 179.052 -59.5049 57.9965 -65.0331 56.4099 173.9114 54.9511 177.4228 -65.7095 173.4017 -64.1265 52.7412 -69.6559 52.8158 169.6835 174.2976 -5.4202 -0.1882 -179.906 -174.6454 3.5383 0.0303 178.214 96.7841 -81.0225 -84.133 98.0605 0.3977 -179.971 -179.8804 -0.2491 -0.083 179.7883 -178.2962 1.5751 -177.3541 1.0323 0.4267 178.8131 176.7453 -1.5339 -1.0351 -179.3142 -0.4455 179.6723 179.9274 0.0453 -60.1748 59.3117 179.6201 119.4547 -121.0588 -0.7504 0.2904 -179.8271 -179.5807 0.3018 176.3573 0.9019 -2.0623 -177.5176 0.2946 -178.9786 178.5765 -0.6966 7.6087 -176.7549 -177.2768 -1.6404 176.9172 1.031 -3.7956 -179.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16499 LenP2D= 50214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00211 0.00319 0.00589 0.00770 0.00854 0.00937 0.00963 0.01173 0.01329 0.01569 0.01830 0.01839 0.01944 0.01972 0.01986 0.01999 0.02010 0.02029 0.02058 0.02081 0.02092 0.02101 0.02105 0.02122 0.02127 0.02152 0.02160 0.02656 0.02724 0.02907 0.03489 0.03645 0.03739 0.04231 0.05018 0.05402 0.05468 0.05871 0.06175 0.07189 0.07216 0.08114 0.08887 0.09029 0.09230 0.09426 0.09585 0.10041 0.10088 0.10589 0.10661 0.11089 0.12660 0.15661 0.15952 0.15987 0.15994 0.15997 0.16000 0.16000 0.16001 0.16002 0.16007 0.16020 0.16053 0.16094 0.16150 0.16232 0.16889 0.19133 0.20603 0.21782 0.22412 0.22570 0.23164 0.23451 0.23597 0.24409 0.24553 0.24695 0.24950 0.24984 0.24998 0.25075 0.25842 0.26785 0.27121 0.27950 0.29380 0.31333 0.31601 0.31764 0.31824 0.31987 0.32065 0.32090 0.32160 0.32308 0.32530 0.32766 0.32968 0.33141 0.33716 0.33772 0.33942 0.34127 0.34167 0.34204 0.34272 0.34298 0.34442 0.34683 0.34744 0.34745 0.34788 0.35014 0.35255 0.35392 0.36097 0.37530 0.38220 0.38528 0.39764 0.40456 0.41472 0.41995 0.42780 0.43012 0.44542 0.44861 0.45175 0.45778 0.45791 0.46375 0.46882 0.47692 0.48223 0.49563 0.51031 0.57498 RFO step: Lambda=-3.31861168D-07. 1 2 3 0.00131280 0.00000118 0.00000000 0.00000131 0.00000115 0.00000115 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 R48 R49 R50 R51 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.26034 2.67457 2.80094 2.67003 2.80411 2.78105 2.79035 2.66070 2.80943 2.80079 2.59999 2.91540 2.08440 2.10373 2.90633 2.09811 2.10086 2.09240 2.09095 2.07494 2.09516 2.69727 2.70299 2.83192 2.67472 2.07069 2.66003 2.06712 2.68513 2.68185 2.67812 2.87446 2.67102 2.07194 2.07039 2.66418 2.07029 2.66198 2.06752 2.09103 2.09101 2.08518 2.69335 2.66952 2.06841 2.08752 2.09177 2.07961 2.08771 2.09015 2.07947 2.00281 2.00066 2.03918 2.13732 2.09337 2.00044 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-0.00163 -0.00044 -0.00093 0.00006 -0.00014 0.00019 0.00000 -0.00012 -0.00004 -0.00012 -0.00004 -0.00052 -0.00051 -0.00005 -0.00004 0.00041 0.00046 -0.00008 -0.00002 0.00025 -0.00006 0.00044 0.00014 -0.00264 -0.00267 -0.00255 -0.00283 -0.00286 -0.00275 -0.00022 0.00009 -0.00030 0.00001 0.00003 0.00011 0.00002 0.00010 0.00013 0.00010 0.00007 0.00004 0.00001 0.00002 -0.00008 -0.00006 -0.00005 -0.00006 -0.00002 -0.00003 3.26053 2.67455 2.80085 2.67015 2.80403 2.78101 2.79064 2.66069 2.80953 2.80075 2.59993 2.91539 2.08440 2.10375 2.90645 2.09804 2.10077 2.09241 2.09096 2.07496 2.09514 2.69711 2.70307 2.83175 2.67481 2.07071 2.65995 2.06708 2.68509 2.68186 2.67802 2.87449 2.67108 2.07191 2.07040 2.66412 2.07030 2.66198 2.06752 2.09102 2.09096 2.08515 2.69339 2.66942 2.06841 2.08750 2.09177 2.07960 2.08772 2.09014 2.07948 2.00276 2.00036 2.03916 2.13687 2.09355 2.00047 2.08529 2.19373 1.95950 1.90464 1.95216 1.85588 1.92389 1.86255 1.92251 1.92116 1.94300 1.89565 1.90751 1.87278 1.95317 1.90689 1.88466 1.92524 1.93462 1.85622 1.92582 1.91675 1.90246 1.92385 1.91641 1.87783 2.12891 2.09599 2.05829 2.12697 2.08070 2.07453 2.12426 2.09980 2.05881 2.09868 2.10435 2.07980 2.11335 2.09474 2.07299 2.08293 2.09217 2.10804 2.11518 2.07767 2.09030 2.08692 2.09431 2.10195 2.11118 2.11602 2.05531 2.10233 2.07598 2.10431 1.94385 1.94436 1.94228 1.86974 1.87999 1.88023 2.05735 2.13403 2.09064 2.10634 2.11603 2.06047 2.13358 2.06707 2.08215 1.93919 1.92052 1.83911 1.91511 1.93120 1.91758 1.93817 1.91769 1.83890 1.91623 1.93191 1.91975 2.08585 -1.10769 0.99259 -1.13201 3.08488 -1.12672 2.04468 1.00551 -1.11791 3.09797 -0.76574 -2.81871 1.40769 2.55269 0.49972 -1.55706 -0.14040 -2.23028 1.97849 2.82898 0.73910 -1.33531 0.11204 -3.02987 -2.84738 0.29389 0.00266 -2.13471 2.13654 3.05717 0.91980 -1.09214 -0.91460 -3.03883 1.19116 2.32036 0.19613 -1.85707 -0.10225 2.99112 2.94183 -0.24798 0.84213 2.96901 -1.26294 2.92387 -1.23243 0.81880 -1.34685 0.78003 2.83127 0.99103 3.11105 -1.10635 3.09630 -1.06686 0.99893 -1.14889 0.97113 3.03692 -3.12505 0.04419 0.01686 -3.09709 3.13167 0.01906 -0.01023 -3.12284 2.16226 -0.90872 -0.93240 2.27979 -0.01164 3.14027 3.10293 -0.02834 -0.00140 -3.13369 3.11162 -0.02066 -3.06399 0.03716 0.00786 3.10901 3.06363 -0.04193 -0.00899 -3.11455 -0.00045 -3.13821 3.13072 -0.00703 -1.07582 1.01063 3.10932 2.07625 -2.12050 -0.02180 0.00691 -3.13854 3.13912 -0.00632 3.10806 0.01707 0.00553 -3.08546 -0.01510 -3.12824 3.08987 -0.02327 0.04223 -3.12941 3.13092 -0.04073 -3.13057 0.03993 -0.01654 -3.12923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000026 0.006173 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.498632e-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 R48 R49 R50 R51 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 22 24 24 24 25 25 25 11 21 24 23 25 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 12 13 14 15 34 16 35 18 19 17 20 17 36 37 21 38 22 39 40 41 42 23 23 43 44 45 46 47 48 49 1.7253 1.4153 1.4822 1.4129 1.4839 1.4717 1.4766 1.408 1.4867 1.4821 1.3759 1.5428 1.103 1.1132 1.538 1.1103 1.1117 1.1073 1.1065 1.098 1.1087 1.4273 1.4304 1.4986 1.4154 1.0958 1.4076 1.0939 1.4209 1.4192 1.4172 1.5211 1.4134 1.0964 1.0956 1.4098 1.0956 1.4087 1.0941 1.1065 1.1065 1.1034 1.4253 1.4126 1.0946 1.1047 1.1069 1.1005 1.1048 1.1061 1.1004 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 21 23 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 12 1 1 5 10 10 15 10 10 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 21 14 14 22 15 15 15 40 40 41 2 2 18 19 19 23 3 3 21 2 2 2 44 44 45 3 3 3 47 47 48 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 12 13 13 5 14 14 15 34 34 16 35 35 18 19 19 17 20 20 17 36 36 16 37 37 21 38 38 22 39 39 40 41 42 41 42 42 18 23 23 23 43 43 21 22 22 44 45 46 45 46 46 47 48 49 48 49 49 114.7524 114.6296 116.8364 122.4594 119.9414 114.6165 119.4692 125.6978 112.2826 109.1401 111.8428 106.3137 110.2344 106.7154 110.1637 110.0841 111.335 108.605 109.2871 107.2832 111.9241 109.2571 107.9822 110.2962 110.8406 106.355 110.3412 109.8248 109.0013 110.2181 109.8098 107.5927 121.9909 120.0821 117.927 121.8671 119.2152 118.8627 121.7147 120.308 117.9589 120.2451 120.5785 119.1559 121.0756 120.029 118.7729 119.3434 119.8714 120.7824 121.1958 119.0367 119.7654 119.5672 119.9982 120.4343 120.9625 121.2348 117.7639 120.4542 118.9456 120.5677 111.3812 111.4027 111.2887 107.1263 107.7137 107.7222 117.8776 122.2712 119.7848 120.6867 121.2388 118.0551 122.2541 118.4277 119.2964 111.1072 110.0363 105.3754 109.7276 110.6483 109.8699 111.05 109.8736 105.3601 109.788 110.6951 109.9949 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 24 24 21 21 21 25 25 23 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 13 13 4 4 12 12 1 1 5 5 10 10 34 34 10 10 35 35 11 11 19 19 11 11 18 18 12 12 20 20 12 12 12 17 17 17 13 13 36 36 14 14 38 38 14 14 39 39 2 2 18 18 19 19 43 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 21 21 24 24 24 23 23 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 23 44 45 46 21 22 47 48 49 8 26 27 8 26 27 9 28 29 9 28 29 12 13 12 13 6 30 31 6 30 31 7 32 33 7 32 33 1 14 1 14 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 15 34 15 34 16 35 16 35 18 19 18 19 17 20 17 20 17 36 17 36 21 38 21 38 22 39 22 39 16 37 16 37 40 41 42 40 41 42 15 37 15 37 2 23 2 23 23 43 23 43 3 22 3 22 3 21 3 119.4733 -63.498 56.8508 -64.8787 176.7297 -64.5322 117.1762 57.59 -64.0674 177.485 -43.7935 -161.4098 80.7433 146.2301 28.6139 -89.2331 -8.1208 -127.8658 113.2909 162.1216 42.3765 -76.4668 6.4719 -173.5982 -163.2033 16.7266 0.1233 -122.335 122.3884 175.08 52.6217 -62.6548 -52.367 -174.0657 68.2921 133.0407 11.342 -106.3002 -5.9169 171.3612 168.4355 -14.2863 48.2312 170.0953 -72.3863 167.5151 -70.6208 46.8976 -77.1899 44.6742 162.1926 56.809 178.2746 -63.365 177.4465 -61.0879 57.2726 -65.8149 55.6507 174.0111 -179.0806 2.5111 0.9881 -177.4202 179.4575 1.118 -0.6097 -178.9493 123.954 -51.9728 -53.3976 130.6757 -0.6704 179.932 177.7739 -1.6238 -0.0732 -179.5444 178.2898 -1.1814 -175.5242 2.1586 0.4527 178.1354 175.5095 -2.429 -0.5106 -178.4491 -0.0402 -179.8031 179.3519 -0.4111 -61.4887 58.0574 178.2971 119.1225 -121.3314 -1.0918 0.4081 -179.83 179.8755 -0.3626 178.0767 0.9713 0.3158 -176.7896 -0.8726 -179.2406 177.0323 -1.3357 2.4191 -179.3036 179.3928 -2.3299 -179.3655 2.2911 -0.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.787799 0.000000 6.587984 2.935046 0.000000 5.260560 7.384477 8.718617 0.000000 2.623549 5.558672 6.478567 2.950754 0.000000 4.482573 7.769806 8.819311 1.488262 2.489876 0.000000 4.987166 6.041006 7.371866 1.501213 2.493087 2.484416 0.000000 2.957272 6.889723 7.944485 2.533620 1.492177 1.537417 2.890000 0.000000 4.034565 5.435345 6.292315 2.538041 1.487379 2.683025 1.539956 2.522071 0.000000 5.956739 7.938526 9.640388 1.436656 3.988523 2.504444 2.472779 3.371430 3.759245 0.000000 1.662161 4.856064 5.659281 4.252857 1.351654 3.761445 3.641590 2.467736 2.507046 5.157273 0.000000 6.139956 8.876634 10.633714 2.487130 4.630696 2.883660 3.715925 3.618685 4.778873 1.407720 5.703050 0.000000 6.944240 7.925305 9.833230 2.449912 4.908800 3.796595 2.890225 4.591148 4.396838 1.413849 5.999774 2.435137 0.000000 2.705935 3.654907 4.178955 5.172743 2.461445 4.942267 4.186156 3.839287 2.936767 6.116237 1.481175 6.862401 6.724944 0.000000 7.243064 9.707221 11.691992 3.762543 5.915637 4.285255 4.861948 4.938076 6.047840 2.437385 6.903754 1.401835 2.808406 8.023980 0.000000 7.921991 8.842236 10.964318 3.726339 6.123319 4.931423 4.256410 5.674127 5.741509 2.427223 7.138548 2.792624 1.393936 7.896936 2.418297 0.000000 8.064683 9.690356 11.843854 4.248696 6.562619 5.140840 5.081844 5.830281 6.456231 2.815616 7.544608 2.429490 2.430565 8.488269 1.402700 1.396803 0.000000 3.586912 2.366380 3.725300 5.534644 3.277097 5.636125 4.357639 4.624895 3.466479 6.265439 2.492355 7.098194 6.609196 1.402337 8.110369 7.678521 8.371100 0.000000 3.449149 4.186363 3.660479 6.107295 3.381266 5.738494 5.132123 4.720006 3.693430 7.209714 2.493245 7.979895 7.859585 1.403097 9.213866 9.100178 9.721479 2.438838 0.000000 7.810107 10.830092 12.816952 4.986918 6.863734 5.177355 6.176031 5.697803 7.217132 3.800179 7.756777 2.501458 4.303321 8.993028 1.494950 3.793438 2.516739 9.157340 10.171770 0.000000 4.789802 1.387386 2.460848 6.720517 4.561367 6.906558 5.417503 5.968764 4.522254 7.472237 3.771253 8.393078 7.672646 2.415778 9.375990 8.731386 9.529204 1.399073 2.801753 10.472738 0.000000 4.686770 3.729935 2.376297 7.206893 4.643201 6.996202 6.067359 6.046838 4.708872 8.286250 3.776477 9.155213 8.779936 2.425515 10.349175 10.010776 10.739607 2.820615 1.396266 11.372775 2.439460 0.000000 5.239161 2.467603 1.388618 7.480532 5.124996 7.509706 6.196234 6.577716 5.062122 8.407551 4.272462 9.343066 8.703630 2.792385 10.426846 9.851865 10.659027 2.438175 2.417163 11.512924 1.414503 1.399757 0.000000 7.024059 1.454673 3.039526 7.870882 6.390512 8.435743 6.424979 7.763539 5.944637 8.436048 5.892598 9.517249 8.235285 4.653832 10.320687 9.151187 10.152280 3.455583 5.022392 11.552728 2.389415 4.368965 3.054053 0.000000 7.100934 3.107720 1.456452 9.728714 7.398446 9.817057 8.405608 8.811569 7.386608 10.539002 6.428233 11.454264 10.708580 4.993603 12.437047 11.749166 12.573422 4.371965 4.614213 13.499882 3.073902 3.416134 2.382287 3.367790 0.000000 5.043365 8.755688 9.878044 2.147585 3.451632 1.115447 3.444305 2.179458 3.794617 2.635060 4.619377 2.472634 4.027067 5.909015 3.799620 4.937848 4.862249 6.609460 6.713946 4.453469 7.920350 8.012346 8.549553 9.467284 10.835934 0.000000 4.903080 8.088973 8.792756 2.101160 2.801256 1.115583 2.840043 2.196956 2.723423 3.341788 4.059239 3.835846 4.508182 5.102135 5.218541 5.717851 6.024883 5.945011 5.651462 6.102009 7.115979 6.879641 7.533069 8.666225 9.897532 1.775688 0.000000 6.002007 6.376336 7.575843 2.111355 3.445904 3.253151 1.115543 3.908468 2.175546 2.975559 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1.113248 2.980068 2.192591 2.848967 3.069850 4.168203 3.312978 4.375075 5.287782 4.687864 5.473981 5.616287 5.833763 6.230309 5.474511 7.119552 7.445785 7.854871 8.466365 10.150729 1.778290 0.000000 6.113614 5.619397 7.573942 2.130484 3.428649 3.294605 1.110270 3.925727 2.165083 2.693119 4.570810 3.992910 2.731839 4.828298 4.981626 4.022760 4.991701 4.480392 5.976502 6.376006 5.398322 6.691981 6.466892 5.832746 8.433846 4.172063 3.513774 0.000000 5.124538 4.769232 7.010909 2.147260 2.774104 3.217354 1.111727 3.304026 2.175031 2.940345 3.711280 4.321741 2.981179 4.024455 5.367405 4.345835 5.374977 3.512519 5.377722 6.785762 4.590682 6.135964 5.828127 5.386320 7.631359 3.978625 3.906341 1.789429 0.000000 2.770829 7.428436 8.428346 3.448724 2.126514 2.188880 3.910603 1.107251 3.242213 4.650430 2.720606 5.035905 5.859927 4.180718 6.423109 7.075039 7.327708 5.077778 5.020553 7.170534 6.445213 6.396523 7.019297 8.352853 9.226296 2.544063 2.443667 4.857326 4.380032 0.000000 2.994049 6.734093 8.250754 2.879888 2.109561 2.195234 3.345511 1.106485 3.228549 3.955265 2.767677 4.545358 4.952517 4.119226 5.839789 6.150469 6.537831 4.594619 5.291834 6.764063 5.999670 6.546341 6.857073 7.780094 8.830133 2.395748 3.099409 4.435814 3.407202 1.772086 0.000000 4.382871 4.180089 5.472029 3.424238 2.122762 3.774628 2.176731 3.433720 1.098009 4.631372 2.667126 5.841022 5.001292 2.501962 7.072868 6.382303 7.303011 2.459486 3.498578 8.360402 3.436848 4.240368 4.239516 4.626976 6.469729 4.845915 3.913664 2.506173 2.482375 4.116302 4.052760 0.000000 4.593115 5.960043 7.051889 2.753614 2.120364 2.694367 2.179524 2.817946 1.108713 3.974668 3.163192 4.884233 4.740913 3.663989 6.188172 6.059420 6.690243 4.076199 4.502375 7.295063 5.153815 5.494496 5.797335 6.353899 8.133114 3.785309 2.407539 2.480313 3.093360 3.299959 3.777162 1.780665 0.000000 7.045731 9.507876 11.361162 2.737902 5.103973 2.628424 4.174608 4.054683 4.964207 2.194661 6.400972 1.095762 3.450271 7.541305 2.158317 3.903299 3.425764 7.763485 8.695277 2.709765 9.054037 9.863872 10.044678 10.079872 12.149387 2.030067 2.815755 4.497947 4.810005 4.505214 4.313267 6.005533 4.822033 0.000000 7.327532 6.497923 8.982297 2.706821 4.888018 4.172026 2.548134 4.964638 4.070781 2.198727 6.005237 3.450063 1.093871 6.371951 3.935416 2.162932 3.438959 5.764688 7.689646 5.456508 6.648216 8.373201 7.937163 6.792193 9.559960 4.588294 4.757013 2.292047 2.370395 6.021559 5.029651 4.467525 4.583836 4.372334 0.000000 9.586609 8.715493 11.320975 4.620339 7.210993 5.946336 4.912499 7.007115 6.435487 3.448450 8.385601 3.904676 2.163738 8.835323 3.439724 1.096424 2.176855 8.206460 10.160038 4.729457 9.027955 10.835853 10.344851 8.881233 11.827803 6.013594 6.452525 4.530309 4.816803 7.995697 6.982937 6.894830 6.780574 4.999698 2.472800 0.000000 10.462441 10.821170 13.287343 5.363781 8.221296 6.287130 6.225283 7.593273 7.639190 3.955936 9.506438 3.439760 3.448718 10.266346 2.182066 2.183353 1.095605 9.912407 11.580688 2.766706 10.925623 12.460042 12.183034 11.100185 13.876290 5.970444 6.660871 6.000609 6.399944 8.386007 7.579934 8.358745 7.758291 4.328931 4.338138 2.512758 0.000000 4.171252 2.597268 4.631924 4.445574 2.953874 4.930946 3.285991 4.158480 2.954960 5.507884 2.784515 6.818084 5.589790 2.198555 7.946783 6.910728 7.984813 1.095552 3.448828 9.314886 2.151002 3.912035 3.430983 3.689343 5.116753 5.771888 5.523500 3.880613 2.636710 4.956595 4.146693 2.433147 4.001955 7.122003 4.838838 7.242735 8.992236 0.000000 3.037565 5.337065 4.604628 6.667755 3.847992 6.181301 5.902868 4.959067 4.477784 8.066876 2.720387 9.013007 8.751965 2.171179 10.395527 10.158367 10.913480 3.432573 1.094083 11.457928 3.923329 2.179195 3.444358 6.150918 5.567876 7.028005 6.210075 6.530741 6.019725 4.808054 5.392508 4.095339 4.715514 8.799863 8.320024 10.768031 12.005205 4.353196 0.000000 9.413655 11.787688 13.894715 5.240792 7.717848 5.306741 6.635379 6.565057 7.643456 4.228397 8.953228 2.876594 4.876808 10.120713 2.182976 4.493903 3.284295 10.224065 11.342506 1.106523 11.499622 12.504332 12.595718 12.372750 14.560697 4.475787 5.587534 6.861852 7.036097 6.969297 6.521364 8.646942 7.590546 2.796957 5.948687 5.399556 3.525308 9.449563 11.467204 0.000000 9.767382 11.880693 13.848490 5.222784 7.789916 5.329412 6.521190 6.785322 7.454512 4.213279 9.112999 2.854091 4.869905 10.196889 2.183239 4.497751 3.297221 10.333028 11.335504 1.106514 11.555589 12.459949 12.583063 12.290657 14.661012 4.728964 5.284623 6.518106 7.139479 7.157068 7.022405 8.428810 7.180667 2.738108 5.948488 5.409420 3.549954 9.640902 11.440633 1.780415 0.000000 10.665025 12.248119 14.483775 5.919669 8.668661 6.323972 7.140823 7.711558 8.313845 4.660935 9.976139 3.462008 4.879914 10.992495 2.179464 4.063212 2.653866 10.934597 12.237412 1.103428 12.108764 13.297463 13.260356 12.654178 15.168629 5.704040 6.522084 7.101781 7.537371 8.241241 7.751319 9.224114 8.231173 3.782036 5.949447 4.753425 2.403108 10.111779 12.460447 1.784638 1.784727 0.000000 5.281517 4.638620 2.614795 8.362089 5.766717 8.208892 7.269837 7.103877 5.985020 9.686013 4.710928 10.818886 10.078771 3.453753 12.131222 11.465113 12.425004 3.911577 2.186686 13.339103 3.430597 1.094556 2.155939 5.136795 3.672545 9.150167 8.266086 7.666536 7.199858 7.165606 7.468857 5.195272 6.319399 10.783227 9.423145 11.884251 13.486528 5.005989 2.532805 13.458821 13.369980 14.271988 0.000000 7.729796 2.143933 2.410369 8.157264 6.787165 8.806992 6.703317 8.220844 6.225490 9.054386 6.394244 10.450031 8.758754 5.009274 11.436512 9.905230 11.186991 3.981339 5.052475 12.893542 2.716459 4.129113 2.834207 1.104668 2.930102 9.804394 9.067806 6.620540 6.274369 8.865981 8.456266 5.159062 6.843693 10.875857 7.774439 9.897498 12.081518 4.416019 6.077780 13.262570 13.121726 13.573734 4.649922 0.000000 7.336406 2.132232 3.764073 6.687611 5.822372 7.511457 5.216187 7.172895 4.996977 7.459320 5.783700 8.861818 7.072132 4.646021 9.777350 8.179435 9.470358 3.497145 5.108168 11.248390 2.760587 4.635209 3.520840 1.106919 4.431290 8.502510 7.777217 4.985061 4.819863 7.944180 7.454990 3.990083 5.621608 9.364905 6.080268 8.158472 10.344894 3.586048 6.135646 11.682249 11.482136 11.886357 5.407486 1.808606 0.000000 8.213981 2.067105 3.909682 7.900451 7.033811 8.781873 6.483728 8.333635 6.419019 8.584475 6.838107 10.011312 8.045208 5.645653 10.843887 9.051806 10.407414 4.331973 6.085605 12.347522 3.331929 5.420275 4.061492 1.100482 3.949890 9.692319 9.200556 6.353870 5.841357 9.145673 8.413635 5.472656 7.188338 10.588743 6.984841 8.886926 11.218122 4.323401 7.170286 12.731281 12.704850 12.924632 6.129363 1.813482 1.806763 0.000000 7.272178 2.432189 2.144767 9.027246 7.207523 9.483862 7.726535 8.543493 7.181780 10.023676 6.419651 11.387474 9.845813 5.047615 12.439204 11.037399 12.276666 4.124677 4.972457 13.863085 2.845218 3.973847 2.718761 2.938023 1.104770 10.355710 9.938066 7.995017 7.084954 9.096989 8.504307 6.255943 7.991711 11.735998 8.898107 11.086584 13.199633 4.628771 5.949830 14.037211 14.201508 14.594109 4.402718 2.676039 3.975667 3.193807 0.000000 6.940626 3.775832 2.130989 9.720618 7.475002 9.918771 8.513273 8.783752 7.703265 10.862231 6.428426 12.153141 10.895463 5.074432 13.315260 12.169994 13.320762 4.615269 4.578738 14.666849 3.518097 3.465193 2.749412 4.428690 1.106061 10.772547 10.311423 8.914679 7.982348 9.135772 8.762906 6.833227 8.427094 12.353799 10.036318 12.345418 14.300019 5.371663 5.338887 14.757194 14.943279 15.481977 3.535096 3.964069 5.330755 4.904062 1.808659 0.000000 8.335057 3.925941 2.068287 10.409473 8.417719 10.781153 9.069084 9.819733 8.344958 11.467383 7.546976 12.822877 11.338401 6.087067 13.917342 12.554591 13.791103 5.417189 5.615417 15.330420 4.067430 4.325283 3.329865 3.952448 1.100411 11.710762 11.105327 9.262061 8.559707 10.260058 9.898717 7.348956 9.008109 13.118886 10.395567 12.613446 14.729001 6.114978 6.451901 15.538983 15.588903 16.087651 4.314403 3.190005 4.906252 4.268351 1.814019 1.807383 0.000000 0.3815682 0.0833771 0.0707425 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= 285 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16223 LenP2D= 49363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 287 288 288 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1432.69740421405 -1432.81035982971 -0.112955615662 -1432.99077767748 -0.180417847776 -1432.99193500132 -0.001157323832 -1433.02856414501 -0.036629143693 -1433.03041921776 -0.001855072748 -1433.03067634712 -0.000257129361 -1433.03072787338 -0.000051526264 -1433.03073428143 -0.000006408048 -1433.03062933882 0.000104942611 -1433.03063770012 -0.000008361298 -1433.03063534589 0.000002354229 -1433.03063811340 -0.000002767513 -1433.03063819080 -0.000000077400 -1433.03063819445 -0.000000003652 -1433.03063819455 -0.000000000102 -1433.03063819456 0.000000000000 -1433.03063819 17 1.427739522451e+03 -7.875627830163e+03 2.755025822398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 6.38614152e-02 -1.35056420e+00 -5.87010340e-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 46 47 48 49 16 8 8 7 7 6 6 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 1 1 1 0.001576018 0.041072891 0.015924830 0.002383316 0.003865672 0.009072933 0.003943589 -0.008787809 -0.005127576 0.003089611 0.014574123 0.018050976 -0.013912814 -0.019281390 -0.006477630 -0.004087548 -0.004263976 -0.012591345 -0.003395725 -0.014105363 -0.007247830 -0.001595969 0.006397366 0.001445605 0.002413924 -0.001845317 -0.008441645 0.010563053 -0.000838681 -0.019857630 0.001226688 -0.007462860 -0.005213617 -0.000140884 -0.001112894 -0.000090550 0.002563363 -0.001936874 0.001127936 -0.010085024 -0.001921362 -0.002548517 -0.004073127 0.002349538 0.002675725 0.001440094 -0.011016071 0.005247238 -0.004065678 0.000186490 0.002513101 0.000206645 0.001209450 -0.001331210 0.000852178 0.005396793 -0.008689584 -0.007691473 0.008821933 0.002962515 -0.005010122 0.008524492 0.000884801 -0.000220985 0.001523270 -0.003467124 -0.004423916 -0.000665324 -0.008196721 0.003926862 -0.003044293 0.011245917 0.007631569 -0.007473620 -0.001327175 0.010027684 -0.005359120 -0.000865428 0.000343958 0.003630136 0.004897790 0.006135539 0.002238746 0.003467519 -0.001953894 0.002532652 -0.003033094 0.000908866 -0.005856592 0.003592730 0.003113454 -0.000956121 -0.005456914 -0.006913491 0.006251985 -0.000253527 -0.000905073 -0.001223961 0.004278416 -0.001708280 0.004036707 0.000903438 0.004095000 -0.003938618 -0.002242790 -0.000133857 -0.003817762 0.001235132 -0.005439484 -0.000211529 0.003766385 -0.000828865 -0.000965505 0.001884945 -0.001444628 0.001823570 -0.001290016 0.001690759 0.004263057 0.001276743 -0.001881881 0.002493954 -0.003835780 -0.001953569 -0.002678034 0.002434169 0.002730441 -0.001001415 -0.000944432 0.003328323 -0.003739671 -0.003128635 -0.004659841 -0.007343725 -0.003604390 0.001731327 -0.009362097 0.000227537 -0.000054089 0.000610082 0.006540722 0.003863952 0.007122141 0.002770128 0.006794004 0.001284932 0.006835927 0.041072891 0.006704975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.05138178951 -1433.05144306126 -0.000061271750 -1433.05144497366 -0.000001912395 -1433.05146711328 -0.000022139620 -1433.05147329324 -0.000006179968 -1433.05146914260 0.000004150641 -1433.05147402568 -0.000004883079 -1433.05147421679 -0.000000191104 -1433.05147421791 -0.000000001128 -1433.05147421805 -0.000000000138 -1433.05147421821 -0.000000000157 -1433.05147422 11 1.426792050030e+03 -7.796565378005e+03 2.715960166407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -88.027918 -18.789270 -18.787788 -14.056257 -14.023185 -9.980843 -9.969370 -9.968305 -9.956686 -9.949776 -9.949023 -9.947881 -9.945070 -9.944473 -9.943713 -9.929969 -9.918196 -9.914019 -9.913319 -9.909458 -9.898774 -9.893877 -9.892514 -9.888038 -9.887112 -7.629677 -5.653106 -5.646920 -5.639961 -0.970998 -0.950954 -0.905689 -0.866531 -0.788389 -0.766735 -0.729915 -0.725267 -0.696551 -0.692071 -0.682342 -0.665206 -0.640711 -0.631005 -0.627069 -0.616907 -0.604853 -0.568461 -0.563080 -0.546946 -0.529854 -0.525756 -0.490187 -0.486100 -0.472841 -0.469217 -0.463098 -0.448404 -0.445769 -0.432385 -0.423220 -0.416933 -0.406549 -0.405023 -0.399084 -0.393213 -0.390352 -0.386977 -0.384493 -0.382571 -0.378765 -0.367794 -0.367040 -0.362964 -0.356950 -0.347523 -0.344181 -0.337660 -0.331659 -0.330087 -0.314354 -0.306613 -0.306331 -0.304810 -0.299749 -0.290435 -0.279321 -0.257404 -0.246401 -0.236283 -0.216951 -0.210794 -0.210192 -0.192928 -0.167929 -0.163161 -0.075333 -0.045279 -0.030870 -0.029823 -0.013246 0.026202 0.047859 0.050208 0.067662 0.071637 0.079099 0.081953 0.091010 0.098156 0.100249 0.102941 0.104635 0.107062 0.116017 0.118303 0.122400 0.128711 0.131185 0.132293 0.139574 0.143094 0.149733 0.150955 0.154034 0.156973 0.159318 0.161881 0.165070 0.168531 0.172455 0.173382 0.179352 0.182656 0.185959 0.189060 0.191703 0.204628 0.214448 0.218657 0.222875 0.228517 0.233620 0.238385 0.240381 0.243757 0.248584 0.250730 0.253774 0.257751 0.259454 0.269867 0.275732 0.278029 0.287660 0.288575 0.300366 0.303794 0.306375 0.312288 0.320482 0.327091 0.330459 0.335240 0.341680 0.347206 0.348894 0.353595 0.359779 0.369803 0.371777 0.376288 0.378694 0.384342 0.385386 0.395497 0.398586 0.406630 0.408142 0.414986 0.418167 0.421600 0.428226 0.429729 0.432452 0.438097 0.442560 0.447346 0.454249 0.460284 0.465935 0.478522 0.493575 0.497825 0.502229 0.512062 0.526481 0.535332 0.538948 0.550007 0.555177 0.571431 0.580819 0.591876 0.600051 0.606464 0.617027 0.626155 0.637595 0.646837 0.657128 0.659760 0.669347 0.675602 0.700392 0.707207 0.728720 0.743845 0.756346 0.766181 0.781497 0.791160 0.807709 0.824729 0.831236 0.840621 0.856293 0.869342 0.880118 0.885131 0.900466 0.910632 0.914994 0.933766 0.953008 0.957977 0.968700 0.973336 0.981002 0.993881 0.995552 1.012988 1.019355 1.023789 1.057025 1.064226 1.068365 1.077027 1.082751 1.085207 1.092014 1.093525 1.108361 1.114707 1.117417 1.123481 1.131774 1.146253 1.151607 1.162928 1.174497 1.180465 1.191627 1.199519 1.211713 1.252269 1.283394 1.296330 1.309922 1.327299 1.365279 1.386224 1.442106 1.480349 1.531957 1.631653 1.719046 1.752006 5.155676 5.210083 5.228538 7.483145 22.291600 22.310500 22.488522 22.506576 22.515790 22.529883 22.558291 22.563794 22.570002 22.582071 22.601123 22.605001 22.633540 22.637367 22.649560 22.670210 22.702125 22.718919 22.781708 22.795878 31.489995 31.562660 41.543447 41.559007 191.729249 121.096064 29.117535 29.117536 22.046461 22.046867 15.957227 15.955702 15.955740 15.956683 15.957928 15.957743 15.958469 15.958553 15.957093 15.957387 15.954308 15.953049 15.954065 15.954781 15.956446 15.955746 15.954807 15.953887 15.956030 15.955179 18.391628 17.450775 17.462403 17.470280 2.434598 2.620053 1.767149 1.868056 1.568099 1.511773 1.650568 1.500053 1.607373 1.667131 1.614835 1.774066 1.592485 1.675503 1.631863 1.689328 1.607362 1.793200 1.523800 1.566420 1.547085 1.414790 1.490650 1.363468 1.183863 1.214509 1.632727 1.359148 1.418762 1.446116 1.432516 1.256775 1.195651 1.250042 1.218295 1.257969 1.271329 1.262776 1.256570 1.257086 1.255107 1.310603 1.112876 1.332960 1.217024 1.310079 1.233453 1.379173 1.301618 1.348753 1.256396 1.693815 1.618719 1.592646 1.619388 1.448122 1.674497 1.928824 1.256928 1.636917 2.010530 1.322420 1.638830 1.784460 1.710073 1.687599 1.782225 1.508482 1.352648 1.781875 1.544854 1.951157 1.500243 1.859508 2.050695 1.537209 1.359799 1.463011 1.353436 1.460986 1.467655 1.263080 1.235046 1.531603 1.313550 1.254206 1.230364 1.434186 1.329302 1.453203 1.171826 1.350525 1.251970 1.421114 1.171393 1.229007 1.223678 1.605631 1.256227 1.598921 1.200615 1.651323 1.375381 1.416407 1.079712 1.429584 1.471319 1.577841 1.051259 1.499376 1.498750 1.633635 1.410333 1.354998 1.349454 1.526145 1.633253 1.387138 1.574913 1.610375 1.409763 1.446789 1.577780 1.429539 1.959269 1.592509 1.702334 1.829775 1.782275 1.682310 1.654724 1.895901 1.587501 1.568596 1.826995 2.037554 1.741906 2.060502 1.884378 1.899053 1.637430 1.907458 1.714249 2.109718 1.670672 1.806198 2.119104 2.008006 1.843073 1.599479 2.019164 1.856438 2.024439 2.070602 2.060914 2.149341 2.327422 2.125946 2.082650 1.839350 2.017475 2.107993 1.800224 1.885107 1.812516 2.040508 2.080853 2.172452 2.430682 2.360914 2.262010 2.246729 2.151268 2.158742 2.924558 2.764748 2.604555 2.175688 3.241857 2.605063 2.030020 2.216747 2.216079 2.082944 2.448691 2.317211 2.314397 2.547995 2.484076 2.421983 2.429896 2.432420 2.488762 2.670862 2.684120 2.585297 2.586384 2.901757 2.980498 2.930892 3.126042 2.858823 2.948612 2.929601 2.966841 2.778787 2.917244 2.900967 2.860750 2.918201 2.788942 2.870562 2.904574 2.938663 2.819856 2.709259 2.540410 2.924745 2.771272 2.789818 2.883980 2.912582 2.760583 2.754975 2.702153 2.677109 2.655747 2.870913 2.725466 2.846858 2.831055 2.665224 2.653392 2.669548 2.691713 2.702414 3.207019 2.727265 2.669523 2.781416 2.769332 3.011251 2.929906 3.000434 4.060039 3.692400 5.388119 5.410639 13.856475 13.928663 13.845339 29.748082 57.405651 57.410688 57.407046 57.392566 57.409524 57.393656 57.410066 57.410271 57.405634 57.407484 57.403381 57.384766 57.392183 57.390222 57.388982 57.388041 57.399170 57.398428 57.383568 57.382748 80.071102 80.070234 105.842729 105.840028 495.215707 1.426792050030D+03 PT12892.500S 2018-02-24T00:14:44.000+01:00 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 46 47 48 49 S O O N N C C 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 H H H -0.000429 -0.288645 -0.293183 -0.155483 0.020836 -0.502781 -0.382519 -0.351937 -0.438579 0.471111 -0.481744 -0.520394 -0.381230 0.459918 0.487151 -0.214481 -0.480359 -0.504321 -0.359908 -0.833244 0.232686 -0.334157 0.175940 -0.541752 -0.538545 0.230629 0.236423 0.222233 0.230530 0.251808 0.267184 0.264364 0.232558 0.214949 0.244357 0.223214 0.239749 0.277503 0.252629 0.231770 0.229038 0.226813 0.256358 0.258929 0.220853 0.231352 0.254074 0.229388 0.229343 0.00000 -9.98084 -9.96937 -9.96831 -9.95669 -9.94978 -9.94902 -9.94788 -9.94507 -9.94447 -9.94371 -9.92997 -9.91820 -9.91402 -9.91332 -9.90946 -9.89877 -9.89388 -9.89251 -9.88804 -9.88711 -7.62968 -5.65311 -5.64692 -5.63996 -0.97100 -0.95095 -0.90569 -0.86653 -0.78839 -0.76673 -0.72991 -0.72527 -0.69655 -0.69207 -0.68234 -0.66521 -0.64071 -0.63100 -0.62707 -0.61691 -0.60485 -0.56846 -0.56308 -0.54695 -0.52985 -0.52576 -0.49019 -0.48610 -0.47284 -0.46922 -0.46310 -0.44840 -0.44577 -0.43238 -0.42322 -0.41693 -0.40655 -0.40502 -0.39908 -0.39321 -0.39035 -0.38698 -0.38449 -0.38257 -0.37876 -0.36779 -0.36704 -0.36296 -0.35695 -0.34752 -0.34418 -0.33766 -0.33166 -0.33009 -0.31435 -0.30661 -0.30633 -0.30481 -0.29975 -0.29044 -0.27932 -0.25740 -0.24640 -0.23628 -0.21695 -0.21079 -0.21019 -0.19293 -0.16793 -0.16316 -0.07533 -0.04528 -0.03087 -0.02982 -0.01325 0.02620 0.04786 0.05021 0.06766 0.07164 0.07910 0.08195 0.09101 0.09816 0.10025 0.10294 0.10464 0.10706 0.11602 0.11830 0.12240 0.12871 0.13118 0.13229 0.13957 0.14309 0.14973 0.15096 0.15403 0.15697 0.15932 0.16188 0.16507 0.16853 0.17245 0.17338 0.17935 0.18266 0.18596 0.18906 0.19170 0.20463 0.21445 0.21866 0.22288 0.22852 0.23362 0.23839 0.24038 0.24376 0.24858 0.25073 0.25377 0.25775 0.25945 0.26987 0.27573 0.27803 0.28766 0.28857 0.30037 0.30379 0.30638 0.31229 0.32048 0.32709 0.33046 0.33524 0.34168 0.34721 0.34889 0.35359 0.35978 0.36980 0.37178 0.37629 0.37869 0.38434 0.38539 0.39550 0.39859 0.40663 0.40814 0.41499 0.41817 0.42160 0.42823 0.42973 0.43245 0.43810 0.44256 0.44735 0.45425 0.46028 0.46593 0.47852 0.49358 0.49783 0.50223 0.51206 0.52648 0.53533 0.53895 0.55001 0.55518 0.57143 0.58082 0.59188 0.60005 0.60646 0.61703 0.62615 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0.26464 0.51148 0.26423 0.51072 0.23707 0.50937 0.23404 0.51301 0.26971 0.51381 0.25329 0.50979 0.23636 0.51238 0.25922 0.51395 0.25494 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 46 47 48 49 S O O N N C C 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 H H H -0.037799 -0.304623 -0.299780 -0.184578 -0.027317 -0.434703 -0.362595 -0.359118 -0.468036 0.455859 -0.419922 -0.521054 -0.377579 0.479179 0.478750 -0.219800 -0.466721 -0.503325 -0.366909 -0.819702 0.224853 -0.333321 0.188647 -0.531336 -0.529632 0.239186 0.216388 0.227929 0.221468 0.255959 0.259584 0.280694 0.244355 0.220126 0.238867 0.217584 0.230871 0.270036 0.265238 0.228796 0.226870 0.224283 0.252205 0.256597 0.217275 0.232899 0.253845 0.228399 0.231111 0.00000 -1.58598114e-01 -1.54652539e+00 -2.56337332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4031 -3.9309 -0.6515 4.0048 -142.6911 -164.2374 -154.3036 -15.5900 10.4086 -5.0668 11.0529 -10.4934 -0.5596 -15.5900 10.4086 -5.0668 34.1988 -154.5808 72.5101 -26.7025 -19.0265 65.9415 -4.6815 -29.1519 60.0765 3.2473 -14376.2140 -2816.0342 -1230.2638 -112.2803 594.9147 -222.0652 620.2780 246.5979 593.4137 -3070.8789 -2794.8278 -626.8348 -38.5113 131.9899 31.7016 0 -1433.0514742 8.982E-9 4.321E-5 8.2175971,-7.8015686,-0.4160284,-11.5908037,7.7385529,-3.7670595 C01 [X(C20H24N2O2S1)] -0.1585981 -1.5465254 -0.2563373 @ 0.000013923 0.000065154 0.000022606 -0.000017961 -0.000007371 0.000005523 0.000043810 -0.000062226 0.000006124 -0.000046166 0.000054184 0.000044470 -0.000041555 0.000022875 0.000026057 0.000006032 -0.000037714 0.000077529 0.000068285 -0.000061540 0.000008055 -0.000108162 0.000042119 -0.000029445 0.000049120 0.000005427 0.000010076 -0.000016957 0.000021629 -0.000125491 0.000136351 -0.000183872 -0.000104700 0.000085121 0.000015562 -0.000030306 -0.000066678 -0.000087290 0.000137387 -0.000137789 0.000063529 0.000110794 -0.000019941 -0.000065518 0.000063091 0.000099552 -0.000002807 -0.000005292 -0.000036592 0.000069273 -0.000054728 0.000015036 -0.000005012 -0.000031079 0.000030869 -0.000013640 -0.000032453 -0.000034337 -0.000000344 -0.000022476 0.000007884 -0.000010997 -0.000015250 0.000005833 -0.000016440 0.000022771 -0.000048681 0.000075999 -0.000022948 0.000013099 0.000017258 -0.000020733 -0.000029945 0.000054473 0.000005416 -0.000042596 -0.000049208 -0.000022416 0.000017452 0.000013833 -0.000036895 -0.000041475 0.000021031 -0.000012247 0.000007661 0.000017439 -0.000011230 0.000026481 -0.000000899 -0.000005454 0.000008662 0.000003723 0.000000814 0.000021905 0.000000581 -0.000013804 0.000004929 -0.000010520 -0.000005736 0.000014661 0.000008432 0.000001648 -0.000014855 0.000033970 -0.000022509 -0.000019503 0.000013171 -0.000000542 0.000010441 0.000004314 0.000004332 0.000016805 0.000006177 0.000008447 -0.000010799 0.000002948 0.000004862 -0.000000363 -0.000014072 0.000012233 0.000016296 0.000012428 0.000013968 0.000012393 -0.000004047 -0.000018433 -0.000007526 0.000005138 0.000005909 -0.000012939 0.000004863 0.000022023 0.000010304 0.000008608 0.000023098 0.000001705 0.000000465 0.000002115 0.000009428 -0.000010810 -0.000003727 -0.000000669 -0.000021151 -0.000005665 0.000001452 0.000000876 0.000014210 332.2911999999998 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000256566 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5716.inp" -scrdir="/scratch/" chk=000256566-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 000256566 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 32 16 16 14 14 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.000166 0.000054 0.160915 0.024695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.7615883717 306 708 306 95 95 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 49 49 49 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 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215919 0.000000 6.697085 2.935416 0.000000 5.322971 6.777159 8.689298 0.000000 2.715894 5.376535 6.588107 2.882379 0.000000 4.557499 7.412766 8.965761 1.471671 2.510603 0.000000 5.121790 5.423902 7.362734 1.476590 2.479254 2.511607 0.000000 3.026286 6.703916 8.032990 2.503541 1.486688 1.542763 2.911110 0.000000 4.121121 5.089474 6.474843 2.472094 1.482114 2.681398 1.537962 2.498511 0.000000 6.639577 7.694474 9.828794 1.407981 4.279353 2.524363 2.497610 3.765372 3.777142 0.000000 1.725299 4.959291 5.756465 4.219604 1.375853 3.795325 3.671137 2.473008 2.543498 5.596003 0.000000 7.364258 9.086364 11.142414 2.479732 5.217399 2.957414 3.805920 4.370627 4.886691 1.427335 6.542660 0.000000 7.523936 7.456704 9.848726 2.459119 5.101085 3.824202 2.885544 4.872836 4.392517 1.430362 6.331999 2.448587 0.000000 2.783227 3.735171 4.261260 5.091828 2.475740 4.979295 4.145435 3.843067 2.982489 6.424777 1.498590 7.542635 6.912954 0.000000 8.724296 10.095861 12.305325 3.776476 6.586338 4.371028 4.968052 5.757764 6.181728 2.482880 7.903477 1.415399 2.842008 8.854232 0.000000 8.848998 8.649032 11.137616 3.744420 6.481037 4.982794 4.286385 6.134431 5.783479 2.460827 7.717989 2.808264 1.407627 8.312679 2.446046 0.000000 9.392847 9.897860 12.300912 4.268215 7.128222 5.215806 5.159639 6.517604 6.558680 2.860339 8.419567 2.444948 2.457706 9.193450 1.417201 1.413443 0.000000 3.904600 2.420069 3.760459 5.111667 3.093862 5.391325 3.933159 4.467730 3.180550 6.292037 2.542239 7.562392 6.486120 1.420911 8.761969 7.840755 8.882360 0.000000 3.287190 4.243767 3.726263 6.341836 3.625636 6.092564 5.397592 4.927204 4.076089 7.703729 2.527539 8.775682 8.231490 1.419175 10.115999 9.636188 10.501651 2.444239 0.000000 9.643382 11.543983 13.674529 5.021084 7.691040 5.293020 6.322980 6.684328 7.404667 3.868206 8.994388 2.541986 4.363025 10.061607 1.521100 3.847360 2.555131 10.091890 11.280381 0.000000 5.063861 1.415324 2.485380 6.354097 4.459714 6.736036 5.056184 5.865636 4.355223 7.461011 3.837685 8.786822 7.486949 2.463294 9.931036 8.791439 9.930855 1.409822 2.829569 11.309626 0.000000 4.598611 3.761343 2.427399 7.379059 4.840262 7.307475 6.262444 6.219792 5.044048 8.684538 3.822498 9.850153 9.041707 2.454565 11.144145 10.425405 11.403016 2.817285 1.408657 12.381865 2.448952 0.000000 5.347898 2.487688 1.412918 7.405554 5.193546 7.603748 6.141109 6.629607 5.181993 8.599765 4.344810 9.876593 8.734488 2.848974 11.082531 10.067612 11.166717 2.452599 2.451733 12.416751 1.425261 1.412649 0.000000 7.392023 1.482195 3.108193 7.359944 6.238885 8.120315 5.913978 7.609520 5.635957 8.178465 5.985736 9.592199 7.802992 4.725652 10.528533 8.919320 10.223471 3.504163 5.079001 12.005440 2.440640 4.412838 3.104682 0.000000 7.277507 3.122852 1.483870 9.456287 7.407046 9.787800 8.157402 8.784293 7.422571 10.541135 6.508880 11.878667 10.471154 5.073110 12.996497 11.715487 12.919274 4.406105 4.687633 14.391132 3.109502 3.493432 2.438383 3.493754 0.000000 5.047316 8.308916 9.939034 2.108777 3.416240 1.103017 3.416736 2.133721 3.761772 2.650770 4.586785 2.597625 4.033723 5.876058 3.931815 4.984037 4.957435 6.296079 6.997165 4.642485 7.668752 8.252318 8.563233 9.080431 10.693457 0.000000 4.960842 7.884273 9.195559 2.150408 2.918749 1.113248 2.980068 2.192591 2.848967 3.069850 4.168202 3.312978 4.375075 5.287782 4.687864 5.473981 5.616288 5.833763 6.230309 5.474511 7.119552 7.445785 7.854870 8.466366 10.150729 1.778291 0.000000 6.113613 5.619397 7.573942 2.130484 3.428648 3.294606 1.110269 3.925726 2.165083 2.693118 4.570809 3.992911 2.731839 4.828297 4.981626 4.022760 4.991701 4.480392 5.976503 6.376006 5.398322 6.691981 6.466892 5.832746 8.433846 4.172063 3.513773 0.000000 5.124538 4.769233 7.010910 2.147259 2.774104 3.217354 1.111727 3.304026 2.175031 2.940344 3.711280 4.321741 2.981178 4.024456 5.367404 4.345834 5.374977 3.512520 5.377723 6.785761 4.590682 6.135965 5.828128 5.386321 7.631359 3.978625 3.906340 1.789428 0.000000 2.770830 7.428436 8.428346 3.448723 2.126514 2.188879 3.910603 1.107251 3.242213 4.650429 2.720606 5.035905 5.859926 4.180718 6.423108 7.075039 7.327707 5.077778 5.020553 7.170534 6.445213 6.396524 7.019297 8.352853 9.226296 2.544063 2.443667 4.857325 4.380031 0.000000 2.994050 6.734094 8.250755 2.879887 2.109561 2.195234 3.345512 1.106485 3.228550 3.955265 2.767677 4.545358 4.952517 4.119227 5.839789 6.150469 6.537831 4.594620 5.291835 6.764063 5.999671 6.546341 6.857074 7.780095 8.830134 2.395748 3.099409 4.435814 3.407202 1.772086 0.000000 4.382871 4.180090 5.472029 3.424238 2.122761 3.774628 2.176731 3.433720 1.098009 4.631372 2.667126 5.841023 5.001293 2.501962 7.072868 6.382303 7.303012 2.459486 3.498578 8.360403 3.436848 4.240367 4.239516 4.626977 6.469729 4.845916 3.913663 2.506174 2.482376 4.116302 4.052761 0.000000 4.593115 5.960043 7.051889 2.753614 2.120364 2.694367 2.179523 2.817946 1.108712 3.974667 3.163191 4.884233 4.740913 3.663989 6.188171 6.059420 6.690243 4.076199 4.502375 7.295063 5.153814 5.494496 5.797335 6.353899 8.133114 3.785309 2.407539 2.480312 3.093360 3.299959 3.777162 1.780665 0.000000 7.045731 9.507876 11.361162 2.737902 5.103972 2.628423 4.174607 4.054682 4.964207 2.194661 6.400971 1.095762 3.450271 7.541305 2.158317 3.903299 3.425765 7.763485 8.695278 2.709766 9.054036 9.863872 10.044678 10.079872 12.149386 2.030067 2.815755 4.497946 4.810004 4.505214 4.313266 6.005533 4.822032 0.000000 7.327532 6.497924 8.982298 2.706821 4.888018 4.172026 2.548134 4.964638 4.070782 2.198727 6.005237 3.450063 1.093870 6.371951 3.935416 2.162931 3.438958 5.764688 7.689647 5.456507 6.648217 8.373202 7.937163 6.792194 9.559961 4.588294 4.757012 2.292047 2.370395 6.021559 5.029651 4.467526 4.583836 4.372333 0.000000 9.586609 8.715493 11.320975 4.620340 7.210993 5.946337 4.912499 7.007115 6.435487 3.448451 8.385601 3.904677 2.163738 8.835324 3.439724 1.096425 2.176855 8.206460 10.160039 4.729457 9.027955 10.835853 10.344851 8.881234 11.827803 6.013594 6.452526 4.530309 4.816803 7.995697 6.982937 6.894831 6.780574 4.999698 2.472800 0.000000 10.462442 10.821171 13.287344 5.363782 8.221296 6.287130 6.225283 7.593273 7.639190 3.955936 9.506438 3.439760 3.448719 10.266346 2.182066 2.183354 1.095605 9.912407 11.580689 2.766705 10.925624 12.460043 12.183034 11.100186 13.876290 5.970443 6.660871 6.000609 6.399944 8.386006 7.579934 8.358746 7.758291 4.328931 4.338138 2.512759 0.000000 4.171252 2.597269 4.631924 4.445574 2.953875 4.930946 3.285992 4.158480 2.954961 5.507884 2.784515 6.818085 5.589790 2.198555 7.946783 6.910728 7.984814 1.095552 3.448828 9.314887 2.151002 3.912034 3.430983 3.689343 5.116753 5.771888 5.523500 3.880613 2.636711 4.956595 4.146694 2.433147 4.001955 7.122003 4.838838 7.242735 8.992237 0.000000 3.037565 5.337066 4.604628 6.667755 3.847993 6.181301 5.902868 4.959067 4.477784 8.066876 2.720388 9.013007 8.751965 2.171179 10.395527 10.158367 10.913481 3.432574 1.094083 11.457928 3.923330 2.179195 3.444359 6.150918 5.567876 7.028006 6.210075 6.530741 6.019726 4.808054 5.392509 4.095339 4.715514 8.799863 8.320024 10.768032 12.005205 4.353196 0.000000 9.413655 11.787688 13.894716 5.240793 7.717848 5.306741 6.635379 6.565057 7.643456 4.228397 8.953228 2.876594 4.876808 10.120713 2.182976 4.493904 3.284296 10.224065 11.342506 1.106523 11.499623 12.504332 12.595718 12.372751 14.560697 4.475787 5.587534 6.861852 7.036097 6.969297 6.521364 8.646942 7.590546 2.796958 5.948687 5.399557 3.525307 9.449564 11.467204 0.000000 9.767382 11.880694 13.848491 5.222785 7.789916 5.329413 6.521190 6.785322 7.454512 4.213280 9.112999 2.854091 4.869905 10.196890 2.183239 4.497752 3.297222 10.333028 11.335505 1.106514 11.555590 12.459950 12.583063 12.290658 14.661012 4.728964 5.284624 6.518107 7.139479 7.157068 7.022405 8.428810 7.180668 2.738109 5.948488 5.409420 3.549953 9.640903 11.440634 1.780414 0.000000 10.665025 12.248119 14.483775 5.919670 8.668661 6.323972 7.140823 7.711558 8.313845 4.660936 9.976139 3.462008 4.879914 10.992495 2.179464 4.063212 2.653867 10.934598 12.237413 1.103428 12.108765 13.297463 13.260356 12.654178 15.168629 5.704040 6.522084 7.101781 7.537370 8.241240 7.751319 9.224115 8.231173 3.782036 5.949447 4.753425 2.403107 10.111779 12.460448 1.784638 1.784726 0.000000 5.281516 4.638620 2.614795 8.362088 5.766717 8.208892 7.269837 7.103877 5.985020 9.686013 4.710928 10.818886 10.078771 3.453753 12.131221 11.465112 12.425004 3.911577 2.186686 13.339103 3.430597 1.094555 2.155938 5.136795 3.672545 9.150167 8.266086 7.666536 7.199858 7.165606 7.468858 5.195271 6.319399 10.783227 9.423145 11.884251 13.486528 5.005988 2.532805 13.458822 13.369981 14.271988 0.000000 7.729796 2.143934 2.410369 8.157265 6.787166 8.806993 6.703317 8.220844 6.225491 9.054386 6.394245 10.450032 8.758754 5.009275 11.436512 9.905230 11.186991 3.981339 5.052476 12.893542 2.716459 4.129113 2.834208 1.104669 2.930103 9.804395 9.067806 6.620540 6.274370 8.865982 8.456267 5.159062 6.843693 10.875857 7.774439 9.897499 12.081519 4.416019 6.077781 13.262571 13.121727 13.573735 4.649923 0.000000 7.336406 2.132232 3.764073 6.687611 5.822373 7.511458 5.216188 7.172895 4.996977 7.459320 5.783700 8.861819 7.072133 4.646022 9.777350 8.179435 9.470359 3.497145 5.108169 11.248390 2.760586 4.635210 3.520840 1.106919 4.431290 8.502511 7.777217 4.985061 4.819864 7.944180 7.454991 3.990084 5.621608 9.364905 6.080268 8.158473 10.344895 3.586048 6.135647 11.682250 11.482137 11.886357 5.407486 1.808606 0.000000 8.213981 2.067105 3.909682 7.900451 7.033811 8.781873 6.483728 8.333635 6.419019 8.584474 6.838107 10.011312 8.045208 5.645653 10.843887 9.051806 10.407414 4.331972 6.085606 12.347522 3.331929 5.420275 4.061492 1.100482 3.949890 9.692319 9.200556 6.353870 5.841358 9.145673 8.413635 5.472656 7.188337 10.588743 6.984841 8.886926 11.218123 4.323401 7.170286 12.731281 12.704850 12.924632 6.129362 1.813482 1.806762 0.000000 7.272178 2.432189 2.144768 9.027246 7.207523 9.483863 7.726536 8.543493 7.181781 10.023677 6.419651 11.387475 9.845813 5.047616 12.439205 11.037399 12.276667 4.124677 4.972457 13.863086 2.845218 3.973847 2.718761 2.938023 1.104770 10.355711 9.938066 7.995017 7.084954 9.096989 8.504307 6.255944 7.991711 11.735998 8.898108 11.086584 13.199634 4.628771 5.949831 14.037211 14.201509 14.594110 4.402718 2.676040 3.975667 3.193808 0.000000 6.940626 3.775832 2.130989 9.720617 7.475003 9.918772 8.513274 8.783752 7.703265 10.862231 6.428427 12.153141 10.895463 5.074433 13.315260 12.169994 13.320762 4.615269 4.578738 14.666849 3.518097 3.465193 2.749412 4.428690 1.106061 10.772547 10.311423 8.914679 7.982349 9.135772 8.762907 6.833227 8.427094 12.353799 10.036319 12.345419 14.300020 5.371662 5.338887 14.757194 14.943279 15.481977 3.535096 3.964069 5.330755 4.904062 1.808658 0.000000 8.335057 3.925941 2.068287 10.409473 8.417719 10.781154 9.069085 9.819733 8.344959 11.467383 7.546976 12.822878 11.338401 6.087067 13.917342 12.554591 13.791104 5.417190 5.615417 15.330420 4.067430 4.325283 3.329865 3.952448 1.100411 11.710763 11.105327 9.262061 8.559708 10.260058 9.898718 7.348956 9.008109 13.118886 10.395567 12.613447 14.729002 6.114978 6.451901 15.538983 15.588904 16.087652 4.314402 3.190005 4.906252 4.268351 1.814020 1.807384 0.000000 C20H24N2O2S 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 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:20,25,24,16,17,13,19,22,6,7,8,9,12,18,15,14,10,23,21,11,4,5,3,2,1/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49S1OONNCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s10;s11;s12;s13;s15s16;s14;s14;s15;s2s18;s19;s3s21s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s16;s17;s18;s19;s20;s20;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3815682 0.0833771 0.0707425 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= 20503 NPrTT= 102974 LenC2= 16223 LenP2D= 49363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1432.72779864741 -1432.82568016939 -0.097881521977 -1432.99786100362 -0.172180834237 -1432.98142501447 0.016435989150 -1433.03900119195 -0.057576177475 -1433.05080255723 -0.011801365287 -1433.05141024144 -0.000607684204 -1433.05147980199 -0.000069560547 -1433.05149338602 -0.000013584039 -1433.05142579622 0.000067589802 -1433.05143388341 -0.000008087185 -1433.05142996853 0.000003914875 -1433.05143484973 -0.000004881200 -1433.05143501195 -0.000000162213 -1433.05143502224 -0.000000010297 -1433.05143502268 -0.000000000442 -1433.05143502271 -0.000000000023 -1433.05143502272 -0.000000000015 -1433.05143502 18 1.426792185868e+03 -7.796565784263e+03 2.715960575001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.66D+02 1.18D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.24D+02 3.58D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.38D-01 5.83D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.12D-04 1.60D-03. 92 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 5.36D-08 2.36D-05. 9 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 5.26D-12 2.26D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.41D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 692 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.854 4.038 287.952 -7.610 3.524 150.717 578.933 1.846 588.914 -24.502 -0.572 281.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7286.900S 2018-02-24T00:45:17.000+01:00 -88.02791 -18.78926 -18.78778 -14.05625 -14.02319 -9.98084 -9.96937 -9.96830 -9.95669 -9.94978 -9.94902 -9.94788 -9.94507 -9.94447 -9.94371 -9.92996 -9.91818 -9.91401 -9.91331 -9.90946 -9.89877 -9.89387 -9.89252 -9.88804 -9.88711 -7.62968 -5.65310 -5.64692 -5.63996 -0.97099 -0.95095 -0.90568 -0.86653 -0.78839 -0.76673 -0.72991 -0.72527 -0.69655 -0.69206 -0.68234 -0.66520 -0.64071 -0.63100 -0.62707 -0.61690 -0.60485 -0.56846 -0.56307 -0.54694 -0.52985 -0.52575 -0.49019 -0.48610 -0.47284 -0.46922 -0.46309 -0.44840 -0.44577 -0.43238 -0.42322 -0.41693 -0.40654 -0.40502 -0.39908 -0.39321 -0.39035 -0.38697 -0.38449 -0.38257 -0.37877 -0.36779 -0.36704 -0.36296 -0.35695 -0.34752 -0.34418 -0.33766 -0.33166 -0.33008 -0.31435 -0.30661 -0.30633 -0.30481 -0.29974 -0.29044 -0.27932 -0.25740 -0.24640 -0.23627 -0.21694 -0.21079 -0.21019 -0.19293 -0.16793 -0.16317 -0.07532 -0.04527 -0.03087 -0.02982 -0.01325 0.02620 0.04786 0.05021 0.06766 0.07165 0.07911 0.08195 0.09102 0.09816 0.10026 0.10294 0.10464 0.10706 0.11601 0.11831 0.12240 0.12871 0.13120 0.13229 0.13958 0.14310 0.14973 0.15096 0.15403 0.15698 0.15932 0.16188 0.16507 0.16854 0.17245 0.17339 0.17935 0.18266 0.18595 0.18906 0.19171 0.20464 0.21448 0.21866 0.22287 0.22851 0.23362 0.23842 0.24037 0.24374 0.24859 0.25071 0.25377 0.25775 0.25945 0.26989 0.27573 0.27803 0.28765 0.28858 0.30036 0.30380 0.30636 0.31227 0.32047 0.32710 0.33048 0.33524 0.34169 0.34722 0.34887 0.35359 0.35977 0.36979 0.37174 0.37628 0.37868 0.38434 0.38539 0.39549 0.39860 0.40662 0.40816 0.41498 0.41817 0.42167 0.42822 0.42973 0.43245 0.43809 0.44255 0.44735 0.45425 0.46028 0.46594 0.47852 0.49352 0.49781 0.50222 0.51207 0.52647 0.53531 0.53893 0.54999 0.55517 0.57140 0.58081 0.59186 0.60005 0.60645 0.61704 0.62621 0.63759 0.64683 0.65711 0.65980 0.66931 0.67556 0.70036 0.70720 0.72874 0.74385 0.75636 0.76618 0.78145 0.79114 0.80773 0.82475 0.83124 0.84061 0.85629 0.86935 0.88012 0.88514 0.90046 0.91064 0.91500 0.93377 0.95301 0.95799 0.96872 0.97334 0.98101 0.99387 0.99554 1.01297 1.01935 1.02379 1.05705 1.06422 1.06837 1.07701 1.08276 1.08523 1.09200 1.09353 1.10836 1.11473 1.11741 1.12349 1.13177 1.14624 1.15159 1.16289 1.17449 1.18047 1.19161 1.19952 1.21171 1.25229 1.28339 1.29635 1.30990 1.32730 1.36530 1.38625 1.44211 1.48034 1.53195 1.63165 1.71906 1.75199 5.15566 5.21007 5.22851 7.48313 22.29161 22.31050 22.48852 22.50658 22.51580 22.52988 22.55829 22.56379 22.57001 22.58207 22.60113 22.60500 22.63354 22.63737 22.64957 22.67021 22.70213 22.71892 22.78172 22.79588 31.49000 31.56265 41.54346 41.55902 191.72925 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 46 47 48 49 S O O N N C C 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 H H H -0.037539 -0.304617 -0.299772 -0.184497 -0.027481 -0.434731 -0.363089 -0.359038 -0.467681 0.456114 -0.420109 -0.521105 -0.377739 0.479377 0.478837 -0.219818 -0.466768 -0.503412 -0.366913 -0.819737 0.224766 -0.333398 0.188752 -0.531358 -0.529707 0.239184 0.216372 0.227989 0.221521 0.255901 0.259598 0.280654 0.244306 0.220115 0.238932 0.217585 0.230872 0.270018 0.265232 0.228803 0.226870 0.224289 0.252228 0.256622 0.217290 0.232896 0.253856 0.228400 0.231130 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 25 S O O N N C C C C C C C C C C C C C C C C C C C C -0.037539 -0.304617 -0.299772 -0.184497 -0.027481 0.020825 0.086421 0.156462 0.057280 0.456114 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2896 17.3587 27.8315 30.7788 37.7380 55.6521 86.9641 90.7723 103.2041 113.8192 117.9255 138.9525 150.8683 159.0562 171.7320 189.0593 206.1616 209.7349 219.1323 236.0895 247.1848 269.6539 287.8981 313.3474 344.6813 352.9862 375.9251 398.6180 426.8628 437.1515 453.2344 469.0817 485.4609 496.0495 519.8947 548.9801 566.0710 572.0375 596.1161 618.3099 640.5785 665.4213 692.6180 695.0726 710.9516 749.5137 771.9651 787.2995 823.5908 838.5953 843.1815 853.6328 864.1873 867.8273 902.5259 936.3012 944.4084 951.0156 960.2159 962.7460 968.5360 984.3917 999.1816 1015.0773 1033.7624 1046.0670 1055.7633 1069.8528 1083.9615 1092.9518 1103.1211 1113.1439 1114.4956 1145.1728 1153.0797 1156.2699 1167.7213 1188.1695 1198.1785 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