Gaussian 09 GINC-KIMIK2033 CBGUSER 000116121 EM64L-G09RevD.01 29-Aug-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 322.2947999999998 0 1 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,4,5,6,3,1,2/E:(18,19)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1,19.1/rA:47SSOOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4890.inp" -scrdir="/scratch/" chk=000116121.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 000116121 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 32 32 16 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 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 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 (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 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 2 17 4 5 6 16 22 47 11 13 33 9 10 23 24 11 25 26 12 27 28 29 30 14 31 32 15 34 35 16 18 17 36 37 19 38 39 20 40 21 41 21 42 43 44 45 46 2.0947 1.816 1.63 1.4504 1.4503 1.3625 1.4261 0.9861 1.4581 1.456 1.0196 1.5302 1.5297 1.0968 1.0968 1.5278 1.0974 1.0973 1.5302 1.0975 1.0973 1.0969 1.0968 1.5073 1.095 1.0984 1.5292 1.097 1.0968 1.3877 1.3881 1.5267 1.098 1.098 1.395 1.0949 1.095 1.395 1.0863 1.3949 1.0867 1.3947 1.0861 1.0861 1.0935 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 16 2 11 11 13 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 7 7 7 9 9 29 10 10 10 14 14 31 7 7 7 15 15 34 12 12 16 13 13 13 17 17 36 3 3 14 1 1 1 15 15 38 14 14 20 16 16 21 18 18 21 19 19 20 3 3 3 44 44 45 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 4 5 6 5 6 6 22 47 13 33 33 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 34 35 34 35 35 16 18 18 17 36 37 36 37 37 14 19 19 15 38 39 38 39 39 20 40 40 21 41 41 21 42 42 20 43 43 44 45 46 45 46 46 102.3331 104.1901 107.4089 107.3979 107.9222 107.9195 120.8078 117.019 115.3374 110.8994 109.7936 109.8593 111.3517 109.4557 109.6669 109.6545 109.4459 107.1723 111.184 109.4406 109.4146 109.9085 109.6927 107.1097 111.2528 109.3676 109.6153 109.8283 109.9547 106.7137 110.3214 110.2628 109.9179 109.3414 109.0817 107.868 111.6933 110.1089 109.5593 111.1021 109.2211 104.9267 110.3657 110.2792 109.9487 109.3143 109.0402 107.8424 120.23 118.7544 121.0156 110.7813 109.4171 109.3886 109.9289 109.9074 107.3486 121.2719 119.2358 119.4923 110.7307 108.6524 108.6648 110.3233 110.3272 108.0723 119.483 121.1594 119.3575 120.0011 120.4092 119.5897 120.0066 120.0011 119.9923 120.0014 119.9986 120.0 108.2876 111.9277 109.593 108.7342 108.6472 109.5822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 2 2 2 1 5 6 22 22 16 16 16 13 13 13 33 33 33 11 11 11 33 33 33 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 31 31 32 32 7 7 7 34 34 34 35 35 35 12 12 18 18 12 12 16 16 13 13 13 36 36 36 37 37 37 3 3 14 14 14 14 40 40 16 16 41 41 18 18 42 42 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 17 17 17 4 4 4 16 16 22 22 22 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 5 6 15 38 39 47 47 47 14 19 44 45 46 9 29 30 9 29 30 15 34 35 15 34 35 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 7 29 30 7 29 30 7 29 30 14 31 32 14 31 32 14 31 32 16 18 16 18 16 18 17 36 37 17 36 37 17 36 37 3 19 3 19 20 40 20 40 1 38 39 1 38 39 1 38 39 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 -179.9961 -65.67 65.6854 -179.9936 58.6939 -58.6683 -58.3041 -172.2656 55.6438 -89.9959 89.9867 163.2593 43.4127 -78.3763 -179.5488 59.5744 -59.2185 58.8572 -62.0196 179.1875 179.6401 -59.4773 59.3133 -58.8044 62.0782 -179.1312 -178.5144 59.8802 -57.1972 60.0797 -61.5256 -178.6031 -57.2284 -178.8337 64.0889 -178.6493 -57.1488 59.5241 -57.3593 64.1411 -179.1859 59.9358 -178.5637 -61.8908 179.1465 -59.4277 58.3151 -59.5215 61.9043 179.6471 57.9922 179.4179 -62.8392 178.565 54.6283 -60.2809 57.3336 -66.6031 178.4877 -59.8059 176.2574 61.3482 -90.0075 89.9936 33.3684 -146.6305 148.6423 -31.3566 -179.1223 59.5235 -57.8138 59.4209 -61.9333 -179.2706 -58.2517 -179.6058 63.0568 -0.0147 -179.9972 179.9842 0.0016 179.9982 -0.1406 -0.0007 179.8605 -179.7355 -59.4143 59.9252 -58.6834 61.6377 -179.0227 59.2624 179.5836 -61.0769 -179.9795 0.0612 0.0034 -179.9559 -0.0053 179.9566 -179.869 0.0929 -0.0094 -179.978 179.9503 -0.0184 0.0103 179.979 -179.9516 0.0171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 88945 LenC2= 12029 LenP2D= 36425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00251 0.00282 0.00328 0.00363 0.00374 0.00386 0.00399 0.00463 0.00499 0.00574 0.00782 0.01250 0.01584 0.01658 0.01877 0.02154 0.02158 0.02165 0.02176 0.02206 0.02232 0.02317 0.02782 0.03530 0.03564 0.03710 0.03894 0.04186 0.04440 0.04706 0.04807 0.04855 0.04866 0.04976 0.05396 0.05420 0.05504 0.05558 0.05662 0.06777 0.07927 0.08270 0.08337 0.08373 0.09239 0.09375 0.09795 0.10161 0.10362 0.10773 0.11385 0.11675 0.12180 0.12229 0.12265 0.12776 0.12907 0.13034 0.13460 0.13588 0.14332 0.14426 0.15570 0.15942 0.15990 0.16014 0.16049 0.16163 0.16254 0.17150 0.17580 0.18015 0.19985 0.21311 0.21797 0.21882 0.21943 0.21988 0.22382 0.22591 0.22673 0.22842 0.23964 0.24359 0.24775 0.25235 0.25480 0.26061 0.29012 0.29453 0.29460 0.29679 0.29984 0.30341 0.32250 0.33554 0.33861 0.33901 0.33951 0.33955 0.33978 0.33984 0.34011 0.34017 0.34022 0.34033 0.34106 0.34138 0.34200 0.34306 0.34348 0.34408 0.34560 0.35015 0.35178 0.35247 0.35267 0.35654 0.35861 0.38533 0.39830 0.41893 0.42439 0.42983 0.43947 0.45432 0.46534 0.47111 0.48004 0.49517 0.50211 0.58064 0.65994 0.93892 RFO step: Lambda=-1.50892908D-07. 1 2 3 0.00170064 0.00000256 0.00000000 0.00000216 0.00000192 0.00000192 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 A80 A81 A82 A83 A84 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 4.76740 3.54604 3.51952 3.03812 3.07156 2.66504 2.76612 1.89341 2.78151 2.75074 1.93781 2.91964 2.91840 2.09749 2.09876 2.91499 2.09169 2.09959 2.93662 2.09098 2.09542 2.09439 2.11087 2.87001 2.09188 2.09308 2.97643 2.09056 2.09282 2.69705 2.67023 2.92336 2.09162 2.09066 2.67389 2.08190 2.08585 2.67515 2.07316 2.67304 2.06758 2.66482 2.06931 2.07071 2.07901 2.09283 2.09307 1.68226 1.75313 2.04316 1.84111 1.79378 1.89862 2.09799 2.05371 1.86736 2.09230 1.99947 2.01778 1.96825 1.91000 1.91082 1.90533 1.90939 1.85671 1.96539 1.92252 1.90352 1.90070 1.90718 1.86160 1.96248 1.91568 1.91423 1.89646 1.90550 1.86696 1.94324 1.88063 1.96328 1.91629 1.89813 1.86016 1.97071 1.88714 1.90276 1.91577 1.90874 1.87629 1.99650 1.90251 1.89871 1.89671 1.88977 1.87608 2.10714 2.12259 2.05332 1.92203 1.90234 1.90685 1.92733 1.92249 1.88216 2.00956 2.15791 2.11571 1.85909 1.90704 1.89566 1.94239 1.94507 1.91306 2.12760 2.06645 2.08913 2.08795 2.11140 2.08384 2.08337 2.09830 2.10150 2.09842 2.08459 2.10018 1.83573 1.94416 1.94460 1.91405 1.91341 1.91054 2.35327 -2.00504 0.38093 -2.85485 1.32833 -0.75785 -1.09931 3.07066 0.82854 -3.09860 0.03928 3.11706 1.04469 -1.09430 2.91489 0.81258 -1.23262 -0.85215 -2.95447 1.28353 1.20419 -2.95196 -0.91108 -1.30573 0.82132 2.86219 -3.11966 1.03810 -0.99942 1.03917 -1.08626 -3.12378 -0.98952 -3.11494 1.13072 3.13968 -1.03032 1.01601 -1.01650 1.09668 -3.14018 1.00874 3.12192 -1.11493 3.12154 -1.08045 0.94871 -1.02389 1.05730 3.08646 1.00339 3.08458 -1.16944 -3.14081 1.01925 -1.01561 1.01822 -1.10491 -3.13977 -1.01217 -3.13530 1.11303 -1.34044 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0.00008 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00006 -0.00005 0.00002 -0.00001 0.00011 -0.00005 0.00010 -0.00018 0.00006 -0.00006 -0.00007 -0.00009 0.00009 0.00005 0.00004 -0.00002 0.00008 0.00014 0.00007 -0.00016 -0.00009 -0.00004 -0.00003 0.00001 0.00002 -0.00010 -0.00001 0.00001 -0.00004 0.00014 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00010 0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00017 0.00010 0.00005 0.00000 0.00000 -0.00003 -0.00014 0.00006 0.00051 0.00056 0.00056 -0.00223 -0.00208 -0.00219 -0.00051 -0.00045 0.00127 0.00129 0.00134 0.00014 0.00033 0.00038 0.00041 0.00060 0.00065 0.00058 0.00053 0.00059 0.00032 0.00027 0.00033 -0.00005 0.00002 -0.00004 -0.00001 0.00006 0.00001 0.00004 0.00011 0.00006 0.00045 0.00037 0.00037 0.00041 0.00033 0.00032 0.00038 0.00030 0.00030 0.00085 0.00074 0.00060 0.00078 0.00067 0.00053 0.00079 0.00068 0.00055 -0.00035 -0.00030 -0.00028 -0.00028 -0.00023 -0.00021 -0.00024 -0.00019 -0.00017 0.00036 0.00040 0.00023 0.00026 0.00027 0.00030 -0.00049 -0.00038 -0.00037 -0.00060 -0.00049 -0.00048 -0.00042 -0.00030 -0.00029 0.00019 0.00013 0.00016 0.00010 -0.00015 0.00007 -0.00012 0.00010 0.00014 0.00002 0.00001 0.00004 -0.00008 -0.00009 0.00009 -0.00002 -0.00004 -0.00011 -0.00021 -0.00004 -0.00014 0.00009 0.00014 -0.00014 -0.00009 0.00001 -0.00009 0.00011 0.00001 -0.00003 0.00006 -0.00008 0.00001 -0.00058 -0.00010 0.00024 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00005 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00007 0.00002 0.00000 0.00003 0.00005 0.00002 -0.00003 0.00000 0.00017 0.00007 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00009 -0.00012 0.00001 0.00013 -0.00004 0.00008 -0.00006 -0.00018 0.00014 0.00021 0.00027 0.00018 -0.00007 -0.00004 -0.00010 0.00001 0.00001 -0.00013 -0.00003 0.00005 0.00001 0.00005 0.00006 -0.00002 -0.00003 0.00009 -0.00004 0.00001 -0.00002 0.00019 0.00008 0.00005 -0.00023 0.00001 -0.00012 -0.00007 -0.00006 0.00006 0.00004 0.00004 -0.00001 0.00013 0.00032 0.00008 -0.00032 -0.00013 -0.00010 -0.00003 0.00000 0.00003 -0.00022 0.00010 -0.00005 -0.00001 0.00017 0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00003 0.00018 0.00002 -0.00017 -0.00006 -0.00001 -0.00002 0.00004 0.00000 0.00007 -0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00011 0.00006 0.00005 -0.00001 0.00000 -0.00095 -0.00089 -0.00087 0.00031 0.00027 0.00026 -0.00232 -0.00221 -0.00236 -0.00049 -0.00052 0.00131 0.00130 0.00134 0.00127 0.00139 0.00146 0.00236 0.00248 0.00254 0.00179 0.00171 0.00181 0.00071 0.00062 0.00072 -0.00026 -0.00016 -0.00024 -0.00021 -0.00011 -0.00019 -0.00015 -0.00005 -0.00014 0.00010 0.00002 0.00003 0.00006 -0.00002 0.00000 0.00002 -0.00006 -0.00005 0.00096 0.00103 0.00076 0.00084 0.00091 0.00064 0.00094 0.00101 0.00075 -0.00069 -0.00066 -0.00065 -0.00062 -0.00059 -0.00057 -0.00058 -0.00055 -0.00054 -0.00001 0.00000 -0.00010 -0.00009 -0.00007 -0.00006 -0.00051 -0.00042 -0.00046 -0.00077 -0.00068 -0.00073 -0.00041 -0.00032 -0.00036 0.00010 0.00012 0.00009 0.00011 -0.00010 0.00005 -0.00009 0.00006 -0.00065 -0.00063 -0.00082 -0.00067 -0.00066 -0.00085 -0.00056 -0.00054 -0.00073 -0.00005 -0.00011 -0.00008 -0.00013 0.00003 0.00009 -0.00012 -0.00006 0.00002 -0.00005 0.00007 0.00001 0.00001 0.00007 -0.00005 0.00001 4.76682 3.54594 3.51977 3.03810 3.07159 2.66500 2.76614 1.89343 2.78147 2.75076 1.93786 2.91974 2.91839 2.09749 2.09876 2.91502 2.09169 2.09958 2.93669 2.09100 2.09542 2.09441 2.11092 2.87003 2.09185 2.09307 2.97660 2.09063 2.09284 2.69703 2.67024 2.92335 2.09161 2.09067 2.67388 2.08190 2.08583 2.67516 2.07317 2.67306 2.06761 2.66484 2.06931 2.07071 2.07902 2.09283 2.09306 1.68233 1.75304 2.04304 1.84112 1.79392 1.89858 2.09807 2.05364 1.86717 2.09244 1.99968 2.01805 1.96842 1.90993 1.91078 1.90523 1.90940 1.85671 1.96526 1.92249 1.90357 1.90072 1.90724 1.86166 1.96245 1.91565 1.91432 1.89642 1.90551 1.86694 1.94343 1.88071 1.96333 1.91606 1.89814 1.86005 1.97064 1.88708 1.90282 1.91582 1.90878 1.87628 1.99664 1.90282 1.89879 1.89639 1.88964 1.87598 2.10711 2.12258 2.05335 1.92181 1.90244 1.90681 1.92732 1.92267 1.88217 2.00953 2.15795 2.11569 1.85917 1.90701 1.89584 1.94240 1.94491 1.91299 2.12758 2.06643 2.08917 2.08795 2.11147 2.08376 2.08336 2.09832 2.10149 2.09843 2.08457 2.10019 1.83575 1.94405 1.94466 1.91409 1.91340 1.91054 2.35232 -2.00593 0.38005 -2.85454 1.32860 -0.75759 -1.10163 3.06845 0.82618 -3.09909 0.03876 3.11837 1.04600 -1.09296 2.91616 0.81396 -1.23116 -0.84979 -2.95199 1.28607 1.20598 -2.95025 -0.90927 -1.30502 0.82194 2.86292 -3.11992 1.03794 -0.99966 1.03896 -1.08637 -3.12397 -0.98967 -3.11500 1.13058 3.13978 -1.03030 1.01604 -1.01644 1.09666 -3.14018 1.00876 3.12186 -1.11498 3.12250 -1.07942 0.94947 -1.02306 1.05820 3.08710 1.00434 3.08559 -1.16869 -3.14150 1.01858 -1.01625 1.01760 -1.10550 -3.14034 -1.01275 -3.13585 1.11249 -1.34045 1.78274 0.76634 -2.39365 2.82085 -0.33914 -3.13301 1.03347 -1.01926 1.01971 -1.09701 3.13345 -1.01272 -3.12943 1.10102 -0.02090 3.12433 3.13837 0.00043 -3.12090 0.02554 0.00284 -3.13391 3.10691 -1.09919 1.04193 -1.07449 1.00260 -3.13947 1.00268 3.07977 -1.06230 -3.14104 0.00010 -0.00341 3.13773 -0.00306 -3.13936 3.13362 -0.00268 0.00320 -3.14103 -3.13796 0.00100 -0.00003 -3.13896 3.13625 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.008684 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.101924e-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 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 2 17 4 5 6 16 22 47 11 13 33 9 10 23 24 11 25 26 12 27 28 29 30 14 31 32 15 34 35 16 18 17 36 37 19 38 39 20 40 21 41 21 42 43 44 45 46 2.5228 1.8765 1.8625 1.6077 1.6254 1.4103 1.4638 1.0019 1.4719 1.4556 1.0254 1.545 1.5443 1.1099 1.1106 1.5425 1.1069 1.1111 1.554 1.1065 1.1088 1.1083 1.117 1.5187 1.107 1.1076 1.5751 1.1063 1.1075 1.4272 1.413 1.547 1.1068 1.1063 1.415 1.1017 1.1038 1.4156 1.0971 1.4145 1.0941 1.4102 1.095 1.0958 1.1002 1.1075 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 1 1 1 4 4 5 16 2 11 11 13 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 7 7 7 9 9 29 10 10 10 14 14 31 7 7 7 15 15 34 12 12 16 13 13 13 17 17 36 3 3 14 1 1 1 15 15 38 14 14 20 16 16 21 18 18 21 19 19 20 3 3 3 44 44 45 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 4 5 6 5 6 6 22 47 13 33 33 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 34 35 34 35 35 16 18 18 17 36 37 36 37 37 14 19 19 15 38 39 38 39 39 20 40 40 21 41 41 21 42 42 20 43 43 44 45 46 45 46 46 96.3864 100.4468 117.0643 105.488 102.7762 108.7828 120.2059 117.6686 106.9917 119.8801 114.5613 115.6105 112.7724 109.4349 109.4819 109.1675 109.4001 106.3814 112.6084 110.1522 109.0637 108.9024 109.2736 106.6619 112.4416 109.7603 109.6773 108.659 109.1769 106.9688 111.3396 107.7524 112.4879 109.7952 108.7547 106.5794 112.9131 108.125 109.0198 109.7658 109.3626 107.5036 114.3911 109.0056 108.7881 108.6736 108.2761 107.4914 120.7302 121.6153 117.6465 110.124 108.9963 109.2547 110.4278 110.1508 107.84 115.1395 123.6391 121.221 106.5181 109.2654 108.6131 111.2907 111.4444 109.6102 121.9023 118.3987 119.6984 119.6306 120.9742 119.3951 119.3685 120.2237 120.4071 120.2305 119.438 120.3312 105.1797 111.3919 111.4175 109.6667 109.6301 109.466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 2 2 2 1 5 6 22 22 16 16 16 13 13 13 33 33 33 11 11 11 33 33 33 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 31 31 32 32 7 7 7 34 34 34 35 35 35 12 12 18 18 12 12 16 16 13 13 13 36 36 36 37 37 37 3 3 14 14 14 14 40 40 16 16 41 41 18 18 42 1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 2 2 2 17 17 17 4 4 4 16 16 22 22 22 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 5 6 15 38 39 47 47 47 14 19 44 45 46 9 29 30 9 29 30 15 34 35 15 34 35 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 7 29 30 7 29 30 7 29 30 14 31 32 14 31 32 14 31 32 16 18 16 18 16 18 17 36 37 17 36 37 17 36 37 3 19 3 19 20 40 20 40 1 38 39 1 38 39 1 38 39 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 134.8322 -114.8804 21.8257 -163.5711 76.1076 -43.4214 -62.9857 175.9356 47.472 -177.5364 2.2503 178.5942 59.8566 -62.6986 167.0108 46.5571 -70.6236 -48.8248 -169.2785 73.5408 68.9948 -169.1347 -52.201 -74.8126 47.0579 163.9917 -178.7431 59.4788 -57.2624 59.54 -62.2381 -178.9794 -56.6951 -178.4732 64.7855 179.8906 -59.033 58.2129 -58.2414 62.835 -179.919 57.7966 178.873 -63.8811 178.8513 -61.9052 54.3572 -58.6648 60.5787 176.841 57.4901 176.7336 -67.004 -179.9552 58.3984 -58.1901 58.3395 -63.3068 -179.8954 -57.9932 -179.6395 63.7719 -76.8015 102.144 43.9141 -137.1404 161.6268 -19.4277 -179.479 59.2375 -58.3728 58.4689 -62.8146 179.5751 -58.0013 -179.2849 63.1048 -1.2034 179.0042 179.8104 0.018 -178.8091 1.4603 0.1676 -179.563 178.0499 -62.9427 59.7451 -61.5251 57.4823 -179.8299 57.4813 176.4887 -60.8235 -179.9654 0.0122 -0.1911 179.7864 -0.1772 -179.8772 179.5501 -0.15 0.1823 -179.9652 -179.7956 0.0569 -0.0023 -179.8535 179.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2947999999998 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,4,5,6,3,1,2/E:(18,19)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1,19.1/rA:47SSOOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.094732 0.000000 12.944810 14.530094 0.000000 2.952741 1.629968 15.821980 0.000000 2.882594 1.450350 14.410408 2.493040 0.000000 2.882332 1.450255 14.794518 2.492925 2.522159 0.000000 5.204963 6.844413 7.879466 8.110453 7.055241 7.049915 0.000000 8.982949 10.472959 4.570689 11.840157 10.542231 10.524248 3.807915 0.000000 7.652094 9.274673 5.587908 10.561178 9.422984 9.409359 2.451050 1.530184 0.000000 10.177018 11.785883 3.502419 13.086655 11.900648 11.869723 4.977671 1.529675 2.527017 0.000000 6.488883 7.951416 6.809252 9.322594 8.051324 8.045924 1.458145 2.522933 1.527788 3.883580 0.000000 11.492624 12.997546 2.857183 14.362378 13.048025 13.021658 6.296376 2.525566 3.886686 1.530231 5.048496 0.000000 4.140142 5.554749 9.083346 6.928002 5.719437 5.722239 1.455962 4.922876 3.753745 6.242087 2.400143 7.448377 0.000000 12.690358 14.288204 2.396901 15.599642 14.373929 14.343975 7.490964 3.868506 5.040167 2.513681 6.355282 1.507270 8.737129 0.000000 2.755298 4.464549 10.248244 5.664949 4.819143 4.818929 2.451099 6.232273 4.900975 7.427275 3.756065 8.738296 1.529186 9.940865 0.000000 13.316661 14.948657 1.362487 16.232539 14.948856 15.118659 8.157062 4.673265 5.743674 3.337874 7.079129 2.510745 9.424616 1.387724 10.584986 0.000000 1.816024 3.051377 11.525638 4.422521 3.397929 3.397852 3.800074 7.437543 6.223624 8.735308 4.915155 9.962839 2.515147 11.239316 1.526722 11.906226 0.000000 13.301478 14.922511 3.665985 16.208702 15.121825 14.886123 8.157067 4.667891 5.750328 3.318631 7.077401 2.492302 9.416801 1.388080 10.577266 2.416122 11.888442 0.000000 14.494679 16.186671 2.378861 17.428652 16.220850 16.369821 9.366839 5.978462 6.962495 4.558133 8.358380 3.789574 10.681041 2.403722 11.780821 1.394998 13.143851 2.789836 0.000000 14.480719 16.162518 4.152219 17.406443 16.380368 16.155313 9.366831 5.974252 6.967972 4.544048 8.356905 3.777372 10.674136 2.403914 11.773874 2.789814 13.127734 1.394997 2.415899 0.000000 15.042395 16.759750 3.653960 17.986136 16.897886 16.857621 9.916500 6.532038 7.500487 5.052700 8.928809 4.282847 11.253470 2.775659 12.331993 2.416139 13.713107 2.416043 1.394904 1.394716 0.000000 13.581594 15.035115 1.426073 16.392404 14.808951 15.281622 8.573403 5.190493 6.363685 4.396796 7.392994 3.458973 9.645666 3.236871 10.902690 2.378112 12.075079 4.468703 3.215601 4.965144 4.454058 0.000000 9.151339 10.539413 4.345170 11.950356 10.457892 10.654827 4.108444 1.096849 2.159305 2.161398 2.760431 2.744150 5.062864 4.141848 6.438063 4.732004 7.546308 5.156376 6.106263 6.440675 6.843315 4.723391 0.000000 9.111511 10.489391 5.248962 11.902876 10.616180 10.390604 4.088172 1.096846 2.162002 2.158731 2.740932 2.761501 5.031410 4.166991 6.406167 5.185116 7.503397 4.748899 6.466957 6.122780 6.864556 5.746670 1.765377 0.000000 7.725409 9.437454 5.301361 10.651422 9.516474 9.733062 2.702018 2.159502 1.097372 2.763156 2.163367 4.173186 4.059008 5.157905 5.030020 5.615376 6.417695 5.996014 6.784201 7.102429 7.448573 6.156681 2.496191 3.066443 0.000000 7.695263 9.403766 6.047301 10.617318 9.714199 9.467422 2.686743 2.159144 1.097339 2.741345 2.160595 4.172868 4.042691 5.158455 5.006359 5.981184 6.388989 5.627235 7.086028 6.789933 7.441488 6.962690 3.064251 2.515904 1.765482 0.000000 10.221318 11.907874 3.043504 13.150509 11.973086 12.120839 5.094296 2.158190 2.740141 1.097466 4.169601 2.164564 6.423836 2.741587 7.502149 3.118322 8.867399 3.717312 4.281333 4.735374 4.967871 4.120211 2.514985 3.063466 2.520080 3.042443 0.000000 10.207211 11.881464 4.221553 13.127579 12.126812 11.905755 5.098701 2.161250 2.762813 1.097322 4.170549 2.166064 6.415787 2.762804 7.495844 3.756834 8.848972 3.114329 4.770588 4.282991 4.987324 5.242585 3.067526 2.500570 3.108677 2.520970 1.761028 0.000000 6.705837 8.023148 6.670533 9.447888 7.924983 8.199392 2.106451 2.752808 2.155756 4.179348 1.096869 5.168190 2.654933 6.534009 4.072905 7.128343 5.061378 7.416801 8.461289 8.705660 9.169523 7.082737 2.535108 3.068603 2.501797 3.064056 4.373249 4.710089 0.000000 6.688694 7.999871 7.267806 9.426421 8.177763 7.896679 2.102084 2.739831 2.152358 4.153321 1.096778 5.153260 2.646850 6.520814 4.061390 7.408398 5.041861 7.107275 8.693905 8.438793 9.151358 7.782910 3.085217 2.499851 3.063580 2.500831 4.686015 4.333149 1.773211 0.000000 11.595146 13.016508 2.549485 14.421035 12.946066 13.088340 6.456719 2.729470 4.155726 2.166294 5.141158 1.095009 7.509704 2.158554 8.857811 2.682592 10.011443 3.346941 4.047684 4.515423 4.793701 2.767367 2.490636 3.050540 4.350490 4.688132 2.544357 3.072731 5.025358 5.306367 0.000000 11.613671 13.031839 3.839201 14.435085 13.129198 12.934704 6.488046 2.766777 4.191120 2.161795 5.179066 1.098357 7.540226 2.137356 8.882755 3.351019 10.032528 2.614456 4.501472 3.983674 4.752124 4.237182 3.086581 2.548242 4.720669 4.381419 3.070364 2.505050 5.361590 5.048022 1.739262 0.000000 5.281937 7.030869 7.691195 8.202623 7.155577 7.430587 1.019640 4.069393 2.645548 5.083843 2.042744 6.459696 2.041601 7.561332 2.645876 8.071047 4.063948 8.315837 9.242498 9.456981 9.877740 8.431631 4.272849 4.583599 2.460583 2.974873 4.978260 5.270000 2.412415 2.949882 6.571487 6.813062 0.000000 4.432716 5.615802 9.008614 7.056539 5.498484 5.896982 2.104854 5.069398 4.070713 6.456598 2.653866 7.558096 1.097006 8.896733 2.156738 9.490832 2.743835 9.702716 10.791174 10.977961 11.474679 9.439007 4.969149 5.240766 4.269112 4.607581 6.583929 6.803800 2.434257 3.003921 7.459299 7.694134 2.412039 0.000000 4.425332 5.602156 9.446733 7.046161 5.875811 5.488436 2.100618 5.051124 4.059397 6.427539 2.647495 7.535045 1.096844 8.873689 2.153100 9.689647 2.730121 9.454682 10.960936 10.753793 11.446322 9.962675 5.260462 4.918202 4.612042 4.244499 6.783846 6.536311 3.006431 2.418409 7.638967 7.466247 2.949143 1.773087 0.000000 2.932345 4.776918 10.098526 5.816526 4.981903 5.409686 2.695542 6.417460 5.022998 7.514241 4.053580 8.873032 2.158781 10.005706 1.097982 10.520497 2.163146 10.718203 11.681608 11.859944 12.306428 10.786229 6.559333 6.766776 4.909417 5.195785 7.427921 7.634229 4.262009 4.607252 8.953647 9.148094 2.453538 2.495902 3.060440 0.000000 2.937183 4.779065 10.476700 5.820574 5.412033 4.981087 2.681693 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3.857801 12.379507 13.632391 11.954780 6.572024 2.798352 4.238797 2.182558 5.248924 1.107608 7.776994 2.156111 8.149273 3.445273 9.558993 2.658531 4.619520 4.065453 4.860083 5.314242 3.122487 2.564688 4.793129 4.425612 3.088566 2.533528 5.478325 5.079623 1.785979 0.000000 5.619356 7.624012 7.910774 8.701509 8.687249 7.399727 1.025445 4.149558 2.686782 5.152955 2.114911 6.575809 2.112063 7.680716 2.952428 8.297214 4.327175 8.391944 9.463036 9.546411 10.030367 8.870652 4.682874 4.385676 2.953338 2.486964 5.322010 5.052315 2.986399 2.607124 6.901907 6.716102 0.000000 4.506395 5.941667 9.553758 7.321674 6.912628 5.491547 2.095603 5.928137 4.554019 7.121036 3.441397 8.473731 1.106277 9.680124 2.195550 10.175493 2.770381 10.536894 11.398524 11.724370 12.115930 10.349585 6.101239 6.194483 4.570842 4.732072 7.162725 7.234988 3.665348 3.941944 8.571674 8.651960 2.394796 0.000000 4.473506 5.699022 8.768405 6.780121 6.976124 4.992756 2.093741 5.173680 4.092583 6.531210 2.750989 7.702726 1.107473 9.028453 2.191195 9.508451 2.760786 10.004978 10.822173 11.264467 11.630905 9.567027 5.056061 5.441284 4.155710 4.656542 6.600516 6.896672 2.451344 3.269046 7.601223 7.876874 2.984247 1.785169 0.000000 2.935678 5.192503 10.181341 6.239521 6.160393 5.410840 2.804845 5.955984 4.859514 7.256695 3.599110 8.436018 2.200191 9.727639 1.106840 10.542045 2.193961 10.340531 11.792245 11.610845 12.279212 11.241208 6.315925 5.756715 5.415923 4.794414 7.668198 7.209368 4.128928 3.326755 8.673434 8.286624 2.814119 2.536429 3.100418 0.000000 2.892385 4.919643 9.442615 5.599457 6.238488 4.909890 2.802310 5.199983 4.425485 6.673252 2.941940 7.655155 2.203189 9.073346 1.106331 9.893839 2.190038 9.791921 11.230234 11.140264 11.794949 10.519713 5.307544 4.931347 5.066480 4.715764 7.140574 6.864434 3.098112 2.488272 7.709697 7.467575 3.329350 3.105045 2.536589 1.788675 0.000000 2.469640 3.531108 11.719498 5.107412 4.340322 3.452930 4.200003 7.760124 6.603196 9.130301 5.204532 10.326518 2.838024 11.661055 2.201024 12.308246 1.101693 12.444784 13.595434 13.719907 14.250959 12.600637 7.853965 7.740228 6.867185 6.780601 9.355153 9.255385 5.289623 5.233219 10.375053 10.302263 4.500983 2.597053 3.154317 2.535589 3.111405 0.000000 2.462055 3.141247 11.059535 4.332251 4.476468 2.595069 4.179132 7.182612 6.274186 8.659518 4.757844 9.686899 2.814910 11.108197 2.204541 11.739080 1.103783 11.985107 13.092290 13.315329 13.822001 11.932319 7.049901 7.142112 6.570595 6.714719 8.907381 8.979220 4.506633 4.740652 9.568131 9.649522 4.827790 3.126843 2.559353 3.118232 2.555460 1.802307 0.000000 12.087350 14.235571 4.554812 14.450219 15.588268 14.097767 8.303912 4.785869 5.947310 3.663074 7.161668 2.750753 9.628862 2.162118 9.996467 3.422637 11.484677 1.097068 3.913673 2.178630 3.433216 5.853438 5.343780 4.593061 6.409009 5.761593 4.329306 3.363215 7.591817 6.993476 3.650657 2.406066 8.204894 10.392659 9.888688 9.937228 9.402885 12.146525 11.710556 0.000000 14.821190 16.627523 2.769362 17.108822 18.039471 16.036687 10.025240 6.771842 7.654164 5.347464 9.085288 4.748835 11.350043 3.470769 12.306337 2.189224 13.680168 3.910695 1.094117 3.435076 2.171912 2.558166 6.848170 7.380458 7.345530 7.801785 4.844220 5.571151 9.174195 9.508328 4.866743 5.587041 10.071641 11.907359 11.324482 12.491346 11.931262 14.178522 13.665471 5.007736 0.000000 14.475214 16.645380 5.326987 16.926358 17.977461 16.466461 10.385099 6.963079 7.992785 5.589702 9.356566 4.741698 11.777709 3.459467 12.276589 3.919103 13.787214 2.182599 3.443551 1.095033 2.179630 6.199959 7.484870 6.965891 8.239694 7.728445 5.890434 5.215925 9.793746 9.320373 5.495386 4.750814 10.198328 12.442973 12.051412 12.172775 11.766275 14.375560 14.027666 2.510381 4.340775 0.000000 15.689360 17.712850 4.657294 18.117450 19.083103 17.322470 11.110905 7.736090 8.680848 6.224115 10.149753 5.468435 12.512591 3.949861 13.278003 3.436170 14.748149 3.437140 2.173739 2.179431 1.095770 4.938663 8.065118 8.070421 8.611772 8.571071 6.077058 6.083520 10.439963 10.368207 5.938980 5.936786 10.996282 13.095616 12.658048 13.292360 12.855566 15.270338 14.877501 4.344693 2.490092 2.517765 0.000000 12.997075 14.407604 2.048494 14.946742 15.859567 13.550411 8.292468 5.606330 6.292625 4.797301 7.406934 4.639659 9.363133 4.442394 10.502199 3.336349 11.647290 5.715389 3.950109 6.109834 5.359187 1.100166 5.181960 6.506509 5.698446 6.897224 3.951806 5.578125 7.112430 8.072059 4.114007 5.697793 8.648292 9.908997 9.036717 10.964327 10.177673 12.133406 11.394734 6.602311 3.651938 7.196702 6.036165 0.000000 14.252330 15.784834 2.133468 16.216816 17.258775 15.017401 9.607061 6.461945 7.382569 5.380170 8.609180 4.781905 10.766523 4.090000 11.796164 2.773672 13.023783 5.094410 2.858163 5.157591 4.200993 1.107479 6.157852 7.194869 6.954321 7.854379 4.731971 6.023043 8.413487 9.129236 4.369851 5.739819 9.884048 11.368492 10.515267 12.184647 11.387066 13.564282 12.824310 6.095172 2.362257 6.184151 4.719532 1.804712 0.000000 13.779929 15.387483 2.133884 16.011430 16.784017 14.631118 8.807930 6.079991 6.682234 4.912715 8.017712 4.811941 10.028856 4.127870 11.178714 2.794245 12.437939 5.138013 2.868286 5.194113 4.222777 1.107607 5.973728 6.955569 6.092306 7.020375 4.031525 5.378029 7.958042 8.666771 4.675641 5.880996 8.962800 10.494374 9.880757 11.483518 10.920378 12.856075 12.325989 6.146182 2.345193 6.223936 4.734037 1.804410 1.808553 0.000000 3.426369 2.358661 13.700191 1.001947 3.560577 2.909928 7.739239 9.770946 9.332409 11.310926 7.824215 11.951735 6.616356 13.462935 5.463581 14.283457 4.452168 14.209017 15.684415 15.617039 16.303435 14.691557 9.516088 9.374650 9.886655 9.796573 11.799732 11.689462 7.484373 7.346898 11.729442 11.625758 8.359212 7.106932 6.348207 6.059017 5.152601 5.144444 4.064142 13.747228 16.361823 16.231112 17.395394 14.177102 15.418351 15.287102 0.000000 0.6745504 0.0376643 0.0372235 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= 249 249 249 249 249 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 88945 LenC2= 12088 LenP2D= 36280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 252 252 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1735.89002816123 -1735.55474635977 0.335281801461 -1736.37693123095 -0.822184871181 -1736.60218189384 -0.225250662892 -1736.65705729648 -0.054875402642 -1736.69052623467 -0.033468938186 -1736.69442994312 -0.003903708450 -1736.69498450898 -0.000554565866 -1736.69516592486 -0.000181415875 -1736.69517695492 -0.000011030068 -1736.69526743965 -0.000090484721 -1736.69526742233 0.000000017311 -1736.69526764874 -0.000000226410 -1736.69526781181 -0.000000163062 -1736.69526787973 -0.000000067925 -1736.69526788348 -0.000000003744 -1736.69526788370 -0.000000000225 -1736.69526788377 -0.000000000071 -1736.69526788377 0.000000000006 -1736.69526788 19 1.732711513877e+03 -7.902322750142e+03 2.524901033770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67742710e+00 3.08829246e-01 -3.65271498e-02 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 16 16 8 8 8 8 7 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 1 0.040957054 0.029310692 -0.077488451 0.023107836 0.017906886 -0.053956381 -0.029713632 -0.019083882 -0.020345441 -0.060228345 0.007249064 -0.055333020 -0.008092131 -0.164911034 0.026649019 -0.007844260 0.111133552 0.137752822 -0.003793735 0.012305077 0.002122523 0.000374171 0.002278875 -0.008415977 0.000378263 -0.000449309 0.008670000 -0.003647212 -0.004881883 0.003883228 0.010746997 0.005891058 -0.008703433 0.003610637 0.001673126 0.002989317 -0.009283682 0.003013312 -0.005638061 -0.028443451 -0.003432278 0.022555533 -0.005373086 0.003950378 -0.004847279 0.023434550 0.014654188 -0.005033804 0.009940593 -0.009085949 0.024147718 0.008113636 0.012013987 -0.002389677 0.010825453 -0.004370968 -0.008182888 0.004809987 0.014308458 0.001698505 0.009436440 0.001966036 -0.005787195 0.004369728 -0.012831227 0.007423405 0.000783790 -0.007557840 0.002890118 -0.001074625 0.003659419 0.007318283 0.000570108 -0.003939940 -0.006878905 -0.002182206 0.005510797 -0.002051844 0.002046242 -0.003510378 -0.005133843 0.001034245 0.006739791 -0.001479731 0.002815157 -0.013294641 0.008173022 -0.002488889 0.003782918 0.004897370 -0.002355469 -0.007727010 -0.001758153 -0.001671106 0.005360392 0.004354161 0.001444076 -0.002399588 -0.010334413 -0.005007036 -0.013457738 0.007628336 0.001997375 0.003585721 0.005519908 0.000405891 -0.003148560 -0.005963147 0.002384148 0.004467709 -0.001309120 -0.000464064 -0.006199458 0.001198036 0.000089286 0.003825562 0.004866127 -0.004891082 0.002491309 0.004423095 0.001009673 -0.005926207 -0.003204489 0.003139687 0.006085038 0.000734926 0.005748430 0.001198518 -0.003008057 -0.004330836 -0.003632705 -0.002140770 0.000988783 0.002872530 0.008780470 0.009535070 -0.004265818 0.001803831 -0.003212455 0.006872018 -0.001095674 0.164911034 0.024781212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1736.80885560231 -1736.80891088438 -0.000055282072 -1736.80887217990 0.000038704478 -1736.80891040889 -0.000038228986 -1736.80891159042 -0.000001181535 -1736.80901090814 -0.000099317721 -1736.80900835950 0.000002548650 -1736.80900854786 -0.000000188362 -1736.80901073292 -0.000002185061 -1736.80901115015 -0.000000417229 -1736.80901128476 -0.000000134611 -1736.80901128883 -0.000000004070 -1736.80901128950 -0.000000000670 -1736.80901128961 -0.000000000113 -1736.80901128965 -0.000000000039 -1736.80901128959 0.000000000059 -1736.80901129 16 1.729974053290e+03 -7.792239143412e+03 2.472245118023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.301463 -88.108676 -18.801915 -18.797005 -18.791118 -18.789990 -14.021084 -9.964794 -9.957020 -9.954405 -9.945881 -9.943453 -9.929761 -9.913684 -9.908960 -9.908533 -9.908040 -9.905642 -9.902223 -9.901828 -9.897922 -9.894364 -7.892088 -7.707583 -5.912330 -5.911139 -5.908048 -5.731899 -5.727159 -5.715937 -0.996991 -0.971275 -0.916953 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0.229754 0.236255 0.239886 0.244018 0.253924 0.260571 0.263424 0.271967 0.274659 0.285215 0.290688 0.291487 0.299205 0.301368 0.308866 0.310651 0.320710 0.323941 0.337483 0.339826 0.351304 0.360654 0.361253 0.368810 0.373103 0.378072 0.380158 0.381177 0.388545 0.396937 0.410721 0.416470 0.423089 0.427912 0.433578 0.436152 0.448535 0.451196 0.468190 0.469901 0.472246 0.487337 0.492288 0.499259 0.509152 0.519289 0.530744 0.537280 0.544321 0.562271 0.572179 0.587363 0.607362 0.611066 0.614576 0.623369 0.628590 0.635556 0.641221 0.655124 0.666613 0.675172 0.715656 0.729707 0.735365 0.740604 0.748293 0.755428 0.764345 0.786090 0.791420 0.798797 0.812363 0.836907 0.844321 0.849831 0.859917 0.876415 0.898391 0.905580 0.914093 0.919489 0.937162 0.942280 0.962442 0.979472 0.987057 0.992938 1.001768 1.008095 1.018303 1.039071 1.043866 1.048227 1.058972 1.063201 1.076514 1.098574 1.111195 1.136883 1.142044 1.148413 1.157755 1.175581 1.180851 1.192467 1.198058 1.231627 1.241350 1.262835 1.304593 1.315051 1.321943 1.347685 1.412733 1.455171 1.485542 1.526483 1.535466 1.785454 4.995643 5.027210 5.045134 5.111268 5.128018 5.204124 7.093491 7.316118 22.328318 22.464948 22.502939 22.510470 22.538815 22.566229 22.580041 22.590450 22.623735 22.637818 22.664644 22.673191 22.679769 22.696640 22.783036 31.466210 41.340796 41.369146 41.434462 41.557850 191.284429 191.543429 121.098402 121.096446 29.119354 29.116518 29.118402 29.118918 22.048506 15.955639 15.958305 15.959060 15.957123 15.958943 15.957699 15.954615 15.955578 15.954731 15.957538 15.954968 15.955909 15.958192 15.956874 15.957916 18.407274 18.395375 17.469178 17.475313 17.479357 17.455170 17.461412 17.476797 2.623829 2.533499 2.776147 2.890368 1.774499 1.529276 1.512500 1.406947 1.509591 1.692559 1.698529 1.778050 1.736556 2.337571 1.991853 1.858661 1.435522 1.528272 1.463814 1.386653 1.370704 1.387465 2.084178 1.191585 1.121306 1.207094 1.261379 1.556371 1.504841 1.236540 1.164814 2.573270 1.153422 1.237547 1.358986 1.289929 1.195009 1.308235 1.213216 2.156162 1.428449 1.174937 1.166076 1.346099 1.280126 1.270392 1.530066 1.405095 1.230434 1.365046 1.501869 1.131296 2.292080 1.489824 1.811567 2.303266 2.344841 2.198240 2.409668 1.196028 1.882323 1.843751 1.659291 2.837608 3.236988 1.443989 3.186791 1.572354 2.222925 2.782832 1.832972 1.211102 1.513554 0.962289 1.158083 1.155240 1.171936 1.245182 1.346018 1.222405 1.457524 1.245732 1.298067 1.289133 1.219232 1.217361 1.138052 1.153297 1.336005 1.195067 1.230733 1.199512 1.206947 1.648322 1.372919 1.362047 1.185864 1.315584 1.342683 1.501996 1.372267 1.638523 1.489399 1.516789 1.510400 1.308249 1.209321 1.243212 1.464827 1.223643 1.303232 1.539234 1.286922 1.437267 1.293376 1.452662 1.202618 2.027859 1.565732 1.296471 1.747132 1.318419 1.439247 1.661519 1.886023 1.666222 1.458829 1.662656 1.994570 1.668581 2.169347 2.189062 1.802802 2.024431 2.365599 1.785536 1.900310 1.855364 2.340966 2.026066 2.411847 2.085154 2.182895 2.600192 2.185987 2.147080 2.599213 2.038033 2.348995 2.176142 2.205601 2.065887 2.332117 2.156896 2.079365 2.214646 2.780425 2.136357 2.829482 2.672105 2.432574 2.556446 2.450443 1.862594 2.341157 2.171105 2.618804 2.241067 2.684720 2.654297 2.685296 2.726639 2.367838 2.579992 2.614128 2.695800 2.734046 2.609138 2.717409 2.897310 2.909753 2.902290 2.949495 2.635981 2.952277 2.807619 2.838511 2.828969 2.986471 3.022376 2.925987 2.988243 2.582306 2.691516 3.033623 2.921187 2.826365 2.692077 2.738104 2.637662 2.746927 2.734545 2.664381 2.634283 2.736262 2.735728 2.724404 2.596864 2.876829 2.673661 2.744481 2.722968 2.634349 2.830350 2.722423 4.608568 2.881356 4.738972 2.837389 3.054309 2.944456 2.924583 3.217788 4.816372 3.023178 5.419802 13.826596 13.848791 13.867625 13.835319 13.878970 13.840554 29.592587 29.676755 57.407838 57.411923 57.406180 57.398535 57.409505 57.401039 57.406150 57.406636 57.376423 57.396848 57.393260 57.387500 57.386840 57.385813 57.383059 80.072663 105.862504 105.859763 105.854344 105.841510 495.015190 495.103425 1.729974053290D+03 PT22217.400S 2017-08-29T02:15:22.000+02:00 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 S S O O O O N 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 H 0.131396 0.963137 -0.276869 -0.573945 -0.487354 -0.502666 -0.239822 -0.371635 -0.405344 -0.397480 -0.411478 -0.562834 -0.361459 0.371588 -0.359001 0.165100 -0.687076 -0.411422 -0.375870 -0.257026 -0.220436 -0.534884 0.197867 0.195004 0.192503 0.222744 0.232526 0.213081 0.189906 0.217420 0.213065 0.209384 0.236889 0.184345 0.213798 0.213287 0.246693 0.296035 0.295590 0.247246 0.245991 0.229440 0.230966 0.235390 0.214506 0.221816 0.409886 0.00000 -18.78999 -14.02108 -9.96479 -9.95702 -9.95440 -9.94588 -9.94345 -9.92976 -9.91368 -9.90896 -9.90853 -9.90804 -9.90564 -9.90222 -9.90183 -9.89792 -9.89436 -7.89209 -7.70758 -5.91233 -5.91114 -5.90805 -5.73190 -5.72716 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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|46 H 1S|2S|47 H 1S|2S 0.74117 1.22716 0.97987 1.00737 1.09567 0.91283 1.79067 1.79446 1.80611 0.21378 0.21224 0.21098 0.57249 0.63742 0.77986 0.56284 0.53798 0.88713 0.74119 1.22716 0.97944 1.00528 1.19093 0.57349 1.79696 1.79444 1.79596 0.20928 0.20986 0.21009 0.69377 0.65943 0.67347 0.40189 0.37587 0.46388 1.13232 0.85938 0.94268 0.90667 1.17570 1.02504 1.23002 0.38882 0.20574 0.41388 1.13268 0.85916 0.96828 0.96419 1.11736 1.10275 1.10751 0.41665 0.47132 0.41325 1.13292 0.85883 0.99017 1.01332 0.89174 1.22719 1.12415 0.30837 0.48637 0.44324 1.13289 0.85889 0.98332 1.01498 1.18031 0.97187 1.09654 0.47775 0.35942 0.44525 1.15925 0.83117 0.82807 0.71622 0.95355 1.16091 0.95290 0.13912 0.40707 0.12310 1.17430 0.81424 0.72332 0.62022 0.86462 0.89865 0.89124 0.05973 0.15448 0.15370 1.17430 0.81419 0.72354 0.62566 0.84928 0.91612 0.89205 0.05195 0.18715 0.16419 1.17431 0.81420 0.72500 0.62364 0.84953 0.91275 0.88854 0.05304 0.18951 0.16063 1.17434 0.81426 0.73215 0.62624 0.85466 0.89839 0.87464 0.06541 0.17815 0.15127 1.17425 0.81415 0.72096 0.68857 0.85460 0.91305 0.90820 0.07288 0.19615 0.19199 1.17436 0.81424 0.73428 0.62821 0.79022 0.88282 0.95008 0.05371 0.12550 0.23900 1.17437 0.81392 0.75318 0.39635 0.89541 0.87983 0.81462 -0.11254 -0.12821 0.12023 1.17438 0.81417 0.73160 0.61695 0.82252 0.88434 0.92995 0.04670 0.15198 0.16392 1.17446 0.81381 0.77110 0.36948 0.90608 0.82445 0.79907 0.01406 0.00318 0.15616 1.17434 0.81420 0.71783 0.79990 0.84307 0.83291 0.96339 0.10834 0.12547 0.31041 1.17440 0.81403 0.75271 0.54743 0.90945 0.90025 0.79915 0.11178 0.19166 0.20661 1.17431 0.81409 0.74558 0.53313 0.89355 0.91355 0.83104 0.09534 0.14902 0.22280 1.17438 0.81417 0.75154 0.52164 0.90057 0.89924 0.81406 0.03499 0.11560 0.22649 1.17441 0.81412 0.75329 0.54231 0.92232 0.88303 0.79803 0.14306 0.01775 0.19079 1.17435 0.81431 0.74793 0.68651 0.91634 0.77464 0.94375 0.18715 0.10507 0.18820 0.51313 0.29098 0.51347 0.29833 0.51213 0.26345 0.51287 0.30062 0.51267 0.25464 0.51386 0.28286 0.51443 0.26799 0.51294 0.28648 0.51017 0.26748 0.51428 0.28547 0.50169 0.22277 0.51397 0.25678 0.51280 0.26888 0.51109 0.26869 0.51152 0.25193 0.51011 0.21764 0.50387 0.20192 0.51667 0.24883 0.51597 0.24779 0.51603 0.25864 0.51614 0.25950 0.51327 0.24452 0.51141 0.26582 0.51174 0.26813 0.47740 0.15550 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 S S O O O O N 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 H 0.029963 0.997621 -0.280243 -0.553160 -0.476284 -0.521201 -0.271354 -0.354491 -0.398430 -0.391146 -0.369505 -0.534803 -0.392436 0.392839 -0.336509 0.168146 -0.689853 -0.407478 -0.372405 -0.252687 -0.239101 -0.538245 0.195893 0.188199 0.224421 0.186517 0.232689 0.203282 0.217580 0.200581 0.222346 0.200248 0.275536 0.229251 0.218323 0.220221 0.236550 0.272250 0.294212 0.234497 0.236248 0.225336 0.224357 0.242218 0.222773 0.220133 0.367102 0.00000 4.29798988e+00 -6.99963275e-01 -4.80776282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.9244 -1.7791 -1.2220 11.1356 -257.4466 -144.9936 -144.5279 -3.8801 11.9691 -1.0866 -75.1239 37.3291 37.7948 -3.8801 11.9691 -1.0866 1873.9148 -80.8216 -77.7824 197.6307 -180.5482 -113.2177 110.4923 -23.8787 -23.5224 -67.6954 -46302.4551 -1302.1905 -940.1388 717.6612 1306.1400 397.0142 -0.7303 404.6149 82.8129 -5843.5744 -5869.5107 -362.1174 -96.6318 185.5748 42.6295 0 -1736.8090113 5.491E-9 2.301E-5 -55.8528184,27.7532975,28.0995209,-2.8847333,8.8987474,-0.8078635 C01 [X(C15H25N1O4S2)] 4.2979899 -0.6999633 -0.4807763 @ -0.000089091 -0.000018511 0.000030374 0.000103990 -0.000012533 -0.000118095 -0.000008410 0.000028231 0.000011830 0.000002421 0.000115296 0.000030296 -0.000021767 -0.000004758 -0.000017436 0.000020148 -0.000033125 0.000027485 0.000031975 -0.000016131 -0.000001108 0.000014167 0.000000851 0.000010071 -0.000007422 -0.000002520 -0.000010519 -0.000015382 0.000005564 -0.000006807 0.000035429 0.000014979 0.000011354 0.000012944 0.000013953 0.000032678 -0.000025344 -0.000019771 0.000030421 0.000015689 -0.000014928 -0.000008078 -0.000044002 0.000027542 0.000009843 -0.000014567 -0.000014866 -0.000004564 0.000005874 -0.000010177 0.000023711 -0.000014156 0.000006107 -0.000005035 -0.000010565 -0.000005992 0.000007450 0.000004173 0.000004120 -0.000005863 0.000011327 -0.000001309 -0.000001693 0.000013012 -0.000014809 -0.000012298 0.000001258 -0.000002258 0.000000741 -0.000001986 0.000003497 -0.000000855 -0.000001419 -0.000002075 -0.000004737 -0.000003629 -0.000002800 0.000003971 0.000004355 -0.000009495 0.000001529 0.000004557 -0.000002249 0.000001306 0.000019706 -0.000000999 0.000005842 -0.000009600 0.000002009 0.000005254 -0.000009015 0.000000257 -0.000009281 0.000001185 0.000002784 0.000005176 0.000017080 0.000011338 -0.000053519 -0.000037939 -0.000005200 0.000001776 -0.000011453 0.000007331 0.000001290 -0.000001474 0.000010423 -0.000007245 0.000004922 -0.000000820 -0.000005931 0.000001080 -0.000005005 -0.000004786 -0.000003767 -0.000005753 -0.000014592 -0.000002349 0.000002479 0.000004503 0.000011963 -0.000010553 0.000000293 0.000005833 -0.000000041 -0.000001460 0.000004672 -0.000002829 0.000001068 -0.000004918 -0.000005084 -0.000003577 -0.000002148 0.000002013 0.000003865 0.000001219 0.000000075 -0.000000988 -0.000008574 -0.000034257 0.000036343 322.2947999999998 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1;2.1,3.1,4.3/rA:47S1S3OOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000116121 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H25NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2947999999998 0 1 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1;2.1,3.1,4.3/rA:47S1S3OOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8307.inp" -scrdir="/scratch/" chk=000116121-Freq.chk nprocshared=12 mem=21GB #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 000116121 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 32 32 16 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 2 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 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 (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| 0.000236 0.000050 0.159789 0.025108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.091229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.2109473324 286 652 286 93 93 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 47 47 47 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 0 322.2947999999998 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1;2.1,3.1,4.3/rA:47S1S3OOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.522800 0.000000 12.329685 14.008429 0.000000 3.396640 1.862451 14.464576 0.000000 3.555281 1.607702 15.457796 2.716203 0.000000 3.346109 1.625400 13.361464 2.839026 2.802862 0.000000 5.297091 7.138483 7.681446 8.155562 8.321695 6.765465 0.000000 8.081736 9.987725 4.390764 10.455473 11.390071 9.607933 3.868357 0.000000 7.267301 9.200157 5.350366 9.913389 10.510913 8.810401 2.489662 1.545008 0.000000 9.543946 11.500464 3.246986 11.991555 12.877680 11.114966 5.062074 1.544350 2.572780 0.000000 5.793628 7.664879 6.639405 8.388680 8.998389 7.287197 1.471913 2.568830 1.542548 3.948988 0.000000 10.496976 12.407953 2.802692 12.703369 13.844941 12.034521 6.408118 2.575306 3.958301 1.553992 5.144002 0.000000 4.197475 5.805561 8.909812 6.959600 6.967005 5.374254 1.455630 5.089842 3.847106 6.398342 2.533807 7.662361 0.000000 11.919199 13.873092 2.394992 14.204902 15.288749 13.493868 7.622767 3.932851 5.133743 2.561099 6.467772 1.518744 8.947619 0.000000 2.750455 4.728925 9.861719 5.754215 5.895378 4.682167 2.548189 5.708083 4.673406 7.111106 3.230484 8.243071 1.575057 9.601293 0.000000 12.778549 14.623509 1.410276 15.034591 16.050349 14.110119 8.200394 4.697067 5.749000 3.300308 7.131894 2.561014 9.515597 1.427220 10.347436 0.000000 1.876486 3.307396 11.163902 4.590067 4.445924 3.244790 3.879951 7.110821 6.104185 8.550135 4.618764 9.645768 2.559406 11.034718 1.546974 11.737346 0.000000 12.564031 14.644353 3.685903 14.927921 16.020891 14.393867 8.456088 4.859389 6.009762 3.525169 7.334430 2.559918 9.811148 1.413028 10.336897 2.430054 11.816585 0.000000 14.110386 15.994135 2.490346 16.427348 17.402782 15.487805 9.443123 6.039113 7.008472 4.574963 8.443711 3.866746 10.792116 2.476408 11.650085 1.414960 13.060737 2.816624 0.000000 13.915103 16.013681 4.232328 16.329739 17.375515 15.749162 9.667617 6.168501 7.225989 4.742513 8.617245 3.869194 11.055533 2.472831 11.640717 2.824095 13.132615 1.415631 2.449077 0.000000 14.633379 16.642365 3.763206 17.030041 18.023557 16.254929 10.109404 6.664038 7.657572 5.165866 9.105962 4.372706 11.498688 2.854108 12.240726 2.445824 13.704666 2.439385 1.414515 1.410159 0.000000 13.385157 14.939438 1.463765 15.457164 16.384420 14.174240 8.614898 5.648899 6.436652 4.585708 7.688265 4.264634 9.788670 3.737220 10.868988 2.459400 12.103160 4.888293 2.876664 5.126816 4.290619 0.000000 8.170723 9.866737 4.236455 10.262901 11.336854 9.350939 4.175524 1.109942 2.181792 2.177750 2.810495 2.799461 5.210351 4.215111 5.878782 4.803191 7.149199 5.316287 6.205833 6.615706 6.986627 5.392907 0.000000 7.731985 9.740127 5.125856 10.065657 11.139842 9.515799 4.150098 1.110616 2.182902 2.181266 2.789054 2.799838 5.274686 4.216495 5.584820 5.228495 7.004163 4.908498 6.543185 6.289943 6.989960 6.474960 1.777855 0.000000 7.846084 9.622579 5.044421 10.455009 10.914377 9.080327 2.724100 2.188732 1.106872 2.824125 2.170454 4.268978 4.034547 5.281819 5.156093 5.626366 6.482711 6.289133 6.836712 7.396116 7.629737 5.937446 2.536167 3.102618 0.000000 7.433891 9.539609 5.777476 10.308113 10.756277 9.296067 2.722422 2.177807 1.111059 2.791327 2.178376 4.239534 4.158366 5.244890 4.862993 5.954107 6.367822 5.908539 7.101596 7.063123 7.588229 6.901760 3.095486 2.540253 1.779001 0.000000 10.020767 11.872324 2.656903 12.471749 13.241498 11.361816 5.207973 2.182846 2.814215 1.106500 4.255509 2.177036 6.542313 2.786206 7.465856 3.020468 8.855073 3.931519 4.252007 4.947131 5.071754 3.809732 2.529459 3.097587 2.613125 3.128699 0.000000 9.665225 11.767346 3.924851 12.312461 13.072205 11.498091 5.180397 2.183530 2.807410 1.108849 4.237662 2.185519 6.588302 2.792581 7.233124 3.661267 8.735667 3.362807 4.731236 4.503332 5.076499 5.231396 3.096256 2.540310 3.156311 2.567099 1.780466 0.000000 5.885314 7.470335 6.570316 8.123972 8.892119 6.903170 2.095150 2.833755 2.183057 4.270579 1.108302 5.304580 2.702087 6.685159 3.478053 7.238878 4.630065 7.688488 8.599111 8.984560 9.382883 7.528011 2.621797 3.158427 2.508681 3.096890 4.467723 4.801636 0.000000 5.342792 7.379906 7.105369 7.926959 8.724588 7.201948 2.161484 2.760984 2.176048 4.203379 1.117023 5.213512 2.946349 6.600541 3.069756 7.450597 4.506745 7.325542 8.770990 8.664832 9.307477 8.275153 3.090711 2.515095 3.088047 2.549064 4.759013 4.405565 1.783980 0.000000 10.547311 12.292143 2.557212 12.529656 13.781992 11.810780 6.574909 2.785702 4.225543 2.170387 5.247195 1.106974 7.719859 2.160802 8.341352 2.761515 9.653162 3.362741 4.134027 4.564171 4.864508 3.920780 2.551136 3.112271 4.433390 4.756030 2.507612 3.086528 5.172856 5.376751 0.000000 10.222429 12.202819 3.857801 12.379507 13.632391 11.954780 6.572024 2.798352 4.238798 2.182558 5.248924 1.107608 7.776994 2.156111 8.149273 3.445272 9.558994 2.658530 4.619520 4.065452 4.860083 5.314241 3.122487 2.564687 4.793129 4.425612 3.088566 2.533528 5.478325 5.079623 1.785980 0.000000 5.619356 7.624012 7.910774 8.701509 8.687250 7.399727 1.025445 4.149557 2.686782 5.152955 2.114911 6.575809 2.112062 7.680716 2.952428 8.297214 4.327176 8.391944 9.463036 9.546411 10.030367 8.870652 4.682874 4.385676 2.953338 2.486964 5.322010 5.052315 2.986399 2.607124 6.901907 6.716103 0.000000 4.506395 5.941666 9.553758 7.321674 6.912628 5.491547 2.095604 5.928138 4.554019 7.121036 3.441398 8.473731 1.106278 9.680125 2.195550 10.175493 2.770381 10.536894 11.398524 11.724370 12.115931 10.349586 6.101240 6.194484 4.570843 4.732072 7.162725 7.234988 3.665348 3.941944 8.571675 8.651961 2.394796 0.000000 4.473506 5.699022 8.768405 6.780122 6.976125 4.992756 2.093740 5.173679 4.092583 6.531209 2.750989 7.702726 1.107473 9.028453 2.191194 9.508450 2.760787 10.004977 10.822172 11.264466 11.630904 9.567026 5.056061 5.441283 4.155709 4.656541 6.600516 6.896671 2.451343 3.269045 7.601222 7.876874 2.984246 1.785168 0.000000 2.935679 5.192503 10.181341 6.239522 6.160394 5.410840 2.804846 5.955983 4.859514 7.256695 3.599110 8.436018 2.200191 9.727639 1.106841 10.542045 2.193962 10.340530 11.792244 11.610845 12.279211 11.241207 6.315925 5.756715 5.415923 4.794413 7.668198 7.209367 4.128928 3.326754 8.673434 8.286624 2.814119 2.536430 3.100419 0.000000 2.892384 4.919643 9.442616 5.599457 6.238489 4.909890 2.802311 5.199983 4.425485 6.673252 2.941940 7.655155 2.203189 9.073346 1.106331 9.893839 2.190039 9.791921 11.230234 11.140263 11.794949 10.519713 5.307544 4.931347 5.066480 4.715764 7.140575 6.864434 3.098112 2.488272 7.709696 7.467575 3.329350 3.105045 2.536589 1.788675 0.000000 2.469640 3.531107 11.719499 5.107412 4.340322 3.452929 4.200004 7.760124 6.603196 9.130301 5.204533 10.326519 2.838025 11.661055 2.201025 12.308246 1.101693 12.444784 13.595434 13.719908 14.250959 12.600638 7.853966 7.740229 6.867185 6.780602 9.355154 9.255385 5.289623 5.233219 10.375053 10.302264 4.500984 2.597053 3.154317 2.535590 3.111405 0.000000 2.462055 3.141246 11.059536 4.332251 4.476468 2.595068 4.179133 7.182612 6.274186 8.659519 4.757844 9.686900 2.814910 11.108197 2.204541 11.739080 1.103783 11.985107 13.092291 13.315329 13.822001 11.932319 7.049902 7.142112 6.570595 6.714720 8.907382 8.979221 4.506633 4.740652 9.568131 9.649523 4.827790 3.126843 2.559354 3.118232 2.555460 1.802307 0.000000 12.087350 14.235571 4.554812 14.450219 15.588269 14.097766 8.303911 4.785869 5.947310 3.663074 7.161667 2.750753 9.628861 2.162118 9.996467 3.422637 11.484678 1.097067 3.913672 2.178630 3.433216 5.853438 5.343780 4.593061 6.409008 5.761594 4.329306 3.363215 7.591818 6.993476 3.650657 2.406065 8.204894 10.392660 9.888688 9.937227 9.402885 12.146525 11.710557 0.000000 14.821189 16.627522 2.769362 17.108821 18.039471 16.036686 10.025239 6.771842 7.654163 5.347464 9.085287 4.748835 11.350042 3.470769 12.306336 2.189224 13.680168 3.910694 1.094117 3.435076 2.171913 2.558166 6.848170 7.380457 7.345529 7.801786 4.844219 5.571151 9.174195 9.508327 4.866742 5.587040 10.071641 11.907359 11.324481 12.491345 11.931261 14.178522 13.665472 5.007736 0.000000 14.475214 16.645380 5.326987 16.926357 17.977461 16.466460 10.385099 6.963079 7.992785 5.589702 9.356565 4.741698 11.777708 3.459467 12.276589 3.919103 13.787214 2.182599 3.443551 1.095033 2.179629 6.199959 7.484869 6.965890 8.239694 7.728445 5.890433 5.215925 9.793746 9.320373 5.495386 4.750813 10.198328 12.442974 12.051411 12.172775 11.766275 14.375560 14.027666 2.510381 4.340775 0.000000 15.689359 17.712850 4.657294 18.117449 19.083103 17.322470 11.110905 7.736090 8.680848 6.224115 10.149752 5.468435 12.512590 3.949861 13.278002 3.436171 14.748150 3.437140 2.173739 2.179431 1.095770 4.938663 8.065118 8.070421 8.611771 8.571071 6.077058 6.083520 10.439963 10.368207 5.938980 5.936785 10.996282 13.095617 12.658047 13.292360 12.855566 15.270338 14.877501 4.344692 2.490092 2.517764 0.000000 12.997074 14.407604 2.048494 14.946742 15.859567 13.550410 8.292467 5.606330 6.292625 4.797301 7.406934 4.639659 9.363133 4.442393 10.502198 3.336348 11.647290 5.715388 3.950109 6.109834 5.359187 1.100166 5.181959 6.506508 5.698445 6.897225 3.951806 5.578125 7.112430 8.072059 4.114006 5.697792 8.648292 9.908997 9.036717 10.964327 10.177672 12.133407 11.394734 6.602310 3.651938 7.196701 6.036165 0.000000 14.252330 15.784834 2.133468 16.216816 17.258776 15.017401 9.607061 6.461946 7.382569 5.380170 8.609180 4.781905 10.766523 4.089999 11.796164 2.773672 13.023783 5.094410 2.858163 5.157591 4.200994 1.107479 6.157852 7.194868 6.954320 7.854380 4.731971 6.023043 8.413488 9.129236 4.369851 5.739819 9.884048 11.368493 10.515267 12.184647 11.387066 13.564282 12.824311 6.095172 2.362257 6.184150 4.719532 1.804712 0.000000 13.779928 15.387483 2.133884 16.011429 16.784016 14.631118 8.807929 6.079992 6.682234 4.912715 8.017712 4.811942 10.028856 4.127870 11.178713 2.794245 12.437939 5.138013 2.868287 5.194113 4.222778 1.107608 5.973727 6.955568 6.092306 7.020375 4.031525 5.378029 7.958042 8.666771 4.675641 5.880996 8.962799 10.494374 9.880757 11.483517 10.920377 12.856075 12.325989 6.146182 2.345193 6.223936 4.734038 1.804410 1.808553 0.000000 3.426369 2.358662 13.700191 1.001948 3.560578 2.909929 7.739240 9.770945 9.332408 11.310926 7.824215 11.951735 6.616356 13.462935 5.463581 14.283457 4.452169 14.209016 15.684415 15.617038 16.303435 14.691556 9.516088 9.374650 9.886655 9.796573 11.799733 11.689461 7.484372 7.346898 11.729442 11.625758 8.359212 7.106932 6.348208 6.059018 5.152600 5.144445 4.064142 13.747228 16.361823 16.231111 17.395394 14.177102 15.418350 15.287102 0.000000 C15H25NO4S2 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 0 322.2947999999998 AuxInfo=1/0/N:22,8,10,20,21,9,15,12,18,19,11,13,17,14,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,18.1;2.1,3.1,4.3/rA:47S1S3OOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s7s9;s10;s7;s12;s13;s3s14;s1s15;s14;s16;s18;s19s20;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s15;s15;s17;s17;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6745504 0.0376643 0.0372235 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= 88945 LenC2= 12088 LenP2D= 36280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.18D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 253 253 254 254 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1735.97003622857 -1736.25406791811 -0.284031689532 -1735.57181800484 0.682249913265 -1735.47601842353 0.095799581316 -1735.47609150682 -0.000073083298 -1735.86392445438 -0.387832947562 -1731.64322736138 4.220697093002 -1735.83038683814 -4.187159476762 -1735.35237999380 0.478006844347 -1736.76870803613 -1.416328042337 -1736.67312468563 0.095583350507 -1735.73928913703 0.933835548596 -1736.71408447700 -0.974795339967 -1736.78901709564 -0.074932618637 -1736.80640011760 -0.017383021961 -1736.80780084478 -0.001400727182 -1736.80874740211 -0.000946557333 -1736.80874588221 0.000001519902 -1736.80889518630 -0.000149304087 -1736.80890323553 -0.000008049231 -1736.80892197780 -0.000018742276 -1736.80892461173 -0.000002633923 -1736.80892495514 -0.000000343415 -1736.80892499108 -0.000000035941 -1736.80892501038 -0.000000019294 -1736.80892501341 -0.000000003030 -1736.80892501383 -0.000000000420 -1736.80892501392 -0.000000000096 -1736.80892501400 -0.000000000082 -1736.80892501397 0.000000000030 -1736.80892501 30 1.729974492366e+03 -7.792239771820e+03 2.472245407107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854291825. IVT= 269656 IEndB= 269656 NGot= 2818572288 MDV= 1976100272 LenX= 1976100272 LenY= 1976018035 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036147. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.87D+04 1.28D+02. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 9.54D+03 3.52D+01. 141 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 4.24D+01 7.90D-01. 141 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 4.19D-02 3.04D-02. 75 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.52D-05 4.02D-04. 9 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.30D-09 2.82D-06. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.08D-13 6.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 583.898 -17.731 224.503 88.309 -1.486 186.178 2313.707 -211.812 565.568 604.403 -39.770 504.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3862.800S 2017-08-29T02:20:47.000+02:00 -88.30146 -88.10867 -18.80191 -18.79701 -18.79112 -18.78999 -14.02107 -9.96479 -9.95702 -9.95440 -9.94588 -9.94345 -9.92976 -9.91368 -9.90895 -9.90853 -9.90804 -9.90564 -9.90222 -9.90183 -9.89792 -9.89436 -7.89208 -7.70758 -5.91233 -5.91114 -5.90804 -5.73190 -5.72715 -5.71593 -0.99699 -0.97128 -0.91695 -0.90148 -0.85629 -0.77889 -0.75424 -0.73560 -0.71046 -0.68533 -0.68025 -0.66075 -0.63817 -0.62599 -0.61033 -0.57987 -0.56337 -0.55040 -0.54351 -0.53213 -0.51979 -0.47847 -0.47589 -0.46880 -0.44718 -0.44067 -0.43410 -0.42962 -0.42805 -0.42459 -0.41806 -0.41554 -0.40377 -0.39944 -0.38412 -0.37867 -0.37500 -0.37069 -0.36582 -0.36299 -0.35241 -0.34846 -0.33826 -0.33573 -0.32577 -0.32261 -0.31977 -0.31338 -0.30147 -0.29956 -0.29784 -0.28721 -0.27845 -0.27649 -0.27622 -0.27200 -0.26164 -0.25751 -0.25470 -0.22287 -0.21907 -0.20010 -0.19426 -0.17517 -0.09311 -0.03792 -0.03734 -0.02817 -0.00952 0.02430 0.03507 0.04006 0.05016 0.06812 0.07540 0.08286 0.08570 0.08900 0.09484 0.09690 0.10272 0.11134 0.11553 0.12542 0.13000 0.13230 0.13936 0.14224 0.14355 0.15034 0.15694 0.15749 0.16137 0.16308 0.16606 0.17000 0.17620 0.17857 0.18705 0.19054 0.19538 0.19612 0.19955 0.20889 0.21733 0.22201 0.22976 0.23625 0.23989 0.24404 0.25393 0.26057 0.26343 0.27197 0.27468 0.28528 0.29070 0.29149 0.29922 0.30138 0.30887 0.31066 0.32071 0.32395 0.33749 0.33982 0.35128 0.36064 0.36125 0.36880 0.37311 0.37808 0.38015 0.38116 0.38855 0.39700 0.41073 0.41651 0.42309 0.42791 0.43359 0.43615 0.44855 0.45121 0.46820 0.46993 0.47224 0.48736 0.49230 0.49926 0.50914 0.51929 0.53074 0.53729 0.54434 0.56230 0.57220 0.58738 0.60736 0.61107 0.61460 0.62335 0.62861 0.63555 0.64123 0.65511 0.66661 0.67516 0.71566 0.72970 0.73537 0.74061 0.74830 0.75544 0.76435 0.78608 0.79141 0.79881 0.81237 0.83691 0.84431 0.84984 0.85993 0.87642 0.89841 0.90559 0.91409 0.91950 0.93716 0.94230 0.96244 0.97947 0.98706 0.99294 1.00178 1.00810 1.01830 1.03907 1.04388 1.04823 1.05897 1.06319 1.07652 1.09858 1.11123 1.13689 1.14205 1.14842 1.15774 1.17558 1.18085 1.19247 1.19806 1.23162 1.24135 1.26284 1.30460 1.31506 1.32195 1.34767 1.41273 1.45516 1.48555 1.52650 1.53547 1.78544 4.99561 5.02722 5.04514 5.11127 5.12800 5.20411 7.09349 7.31611 22.32832 22.46495 22.50295 22.51048 22.53882 22.56623 22.58005 22.59046 22.62374 22.63782 22.66465 22.67320 22.67977 22.69664 22.78304 31.46622 41.34080 41.36915 41.43446 41.55785 191.28443 191.54343 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 S S O O O O N 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 H 0.029990 0.997672 -0.280247 -0.553168 -0.476303 -0.521234 -0.271323 -0.354541 -0.398372 -0.391054 -0.369448 -0.534855 -0.392498 0.392820 -0.336517 0.168020 -0.689765 -0.407433 -0.372317 -0.252620 -0.239144 -0.538153 0.195904 0.188195 0.224405 0.186511 0.232654 0.203272 0.217567 0.200542 0.222344 0.200268 0.275516 0.229252 0.218319 0.220222 0.236540 0.272241 0.294188 0.234502 0.236220 0.225311 0.224369 0.242218 0.222743 0.220098 0.367091 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 S S O O O O N C C C C C C C C C C C C C C C 0.029990 0.997672 -0.280247 -0.186077 -0.476303 -0.521234 0.004194 0.029559 0.012543 0.044872 0.048662 -0.112244 0.055072 0.392820 0.120245 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