Gaussian 09 GINC-KIMIK2033 CBGUSER 000263879 EM64L-G09RevD.01 6-Mar-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 290.2297999999998 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3202.inp" -scrdir="/scratch/" chk=000263879.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 000263879 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 4 6 15 10 14 14 9 32 9 10 12 22 9 11 13 23 24 11 25 26 27 13 28 29 30 31 16 17 18 33 34 35 19 36 20 37 21 38 21 39 40 1.4502 1.4504 1.7239 1.7292 1.4646 1.3791 1.2077 1.4699 1.0301 1.5726 1.554 1.5488 1.1001 1.5718 1.5535 1.5536 1.095 1.1166 1.5506 1.1045 1.0988 1.1039 1.5538 1.1011 1.1007 1.0999 1.1002 1.4887 1.3978 1.3985 1.103 1.1005 1.1008 1.3987 1.0952 1.3977 1.0959 1.3989 1.089 1.3997 1.0887 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 10 1 1 9 9 9 9 10 10 12 9 9 9 11 11 13 6 6 6 7 7 8 2 2 2 7 7 11 8 8 8 10 10 26 7 7 7 13 13 28 8 8 8 12 12 30 2 2 5 1 1 17 14 14 14 33 33 34 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 6 6 6 7 7 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 15 6 15 15 14 9 32 32 10 12 22 12 22 22 11 13 23 13 23 23 7 8 24 8 24 24 7 11 25 11 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 5 16 16 17 18 18 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 120.2135 108.9812 108.7422 104.108 110.0868 103.3325 118.2301 118.1956 116.0126 112.9963 100.2313 102.8777 115.3989 106.5538 114.6892 115.3392 100.229 102.8396 115.602 107.8588 114.4151 114.3622 117.4991 114.2548 108.1376 93.3997 111.1276 111.9134 108.205 105.1338 109.1618 104.4589 114.2922 115.0013 102.9863 112.5594 111.7594 112.0611 110.8195 106.7523 103.6686 111.0579 112.0478 111.957 112.1522 106.1011 103.7244 111.7903 111.4657 111.8863 111.8179 106.2912 121.86 108.9846 129.1523 119.9165 119.8137 120.2687 110.2541 112.5022 110.8918 107.3762 107.2103 108.399 119.881 120.2663 119.8502 119.9093 120.1084 119.9789 119.8626 119.9814 120.1558 119.8447 120.0499 120.105 120.232 119.8953 119.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 3 3 4 4 15 15 3 3 4 4 6 6 14 14 14 10 10 1 1 1 32 32 32 10 10 10 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 10 10 10 22 22 22 11 11 11 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 9 11 11 11 23 23 23 2 2 2 7 7 7 25 25 25 7 7 7 28 28 28 29 29 29 2 2 2 5 5 5 1 1 18 18 1 1 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 15 15 15 15 15 15 10 10 10 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 32 9 32 9 32 17 18 17 18 17 18 7 11 25 5 16 7 8 24 7 8 24 6 8 24 6 8 24 6 8 24 2 11 25 2 11 25 2 11 25 13 28 29 13 28 29 13 28 29 6 7 24 6 7 24 6 7 24 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 8 26 27 8 26 27 8 26 27 8 30 31 8 30 31 8 30 31 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -23.1798 115.8329 -152.6115 -13.5987 92.333 -128.6542 -161.9622 17.6448 -28.3403 151.2668 82.3545 -98.0384 101.3856 -147.4386 -23.5567 4.7051 -175.8763 71.1531 179.0839 -55.5825 -69.0301 38.9008 164.2343 175.84 56.1796 -58.8926 66.0695 -53.5909 -168.6631 -60.4107 179.9289 64.8567 77.1065 -34.5242 -161.0542 -176.0407 72.3286 -54.2014 -47.1345 -158.7652 74.7048 34.8925 -85.5041 156.035 -70.0612 169.5423 51.0814 161.411 41.0144 -77.4465 179.7565 -57.9607 56.4389 -69.0975 53.1853 167.5849 56.2374 178.5202 -67.0802 38.1383 159.0153 -80.8603 -69.0422 51.8347 171.9591 162.4804 -76.6427 43.4818 -34.1372 -154.8599 86.3357 71.2175 -49.5052 -168.3096 -160.275 79.0023 -39.8021 -115.9822 122.8012 3.6684 -2.1559 -123.3725 117.4946 123.9313 2.7148 -116.4181 -0.4531 120.2049 -120.6873 119.332 -120.0101 -0.9022 -121.5253 -0.8674 118.2405 105.6624 -14.1673 -135.7553 -74.9744 165.1959 43.6079 -179.9467 0.6343 0.448 -178.971 179.945 -0.7316 -0.4494 178.874 -0.1331 -179.9635 179.2883 -0.5421 0.1356 179.9114 -179.1888 0.5871 -0.1795 179.9973 179.6506 -0.1726 0.1782 -179.9985 -179.5975 0.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12555 LenP2D= 39235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.38D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00041 0.00234 0.00307 0.00359 0.00684 0.00848 0.01723 0.01791 0.01801 0.02083 0.02098 0.02099 0.02105 0.02105 0.02108 0.02112 0.02119 0.02125 0.02180 0.02551 0.02758 0.03254 0.03983 0.04101 0.04128 0.04468 0.04649 0.04790 0.05019 0.05162 0.05276 0.05582 0.05852 0.06268 0.06759 0.06795 0.06844 0.06878 0.07377 0.07478 0.07595 0.08140 0.08873 0.09075 0.09466 0.10229 0.10255 0.10510 0.11151 0.11430 0.11812 0.12716 0.13146 0.15642 0.15944 0.15982 0.15998 0.16000 0.16004 0.16038 0.16456 0.17152 0.17530 0.18087 0.20535 0.21995 0.22010 0.22478 0.23082 0.24155 0.24312 0.24740 0.24887 0.25125 0.25365 0.25424 0.25802 0.26516 0.27199 0.27893 0.28230 0.31988 0.33210 0.33333 0.33367 0.33568 0.33576 0.33604 0.33631 0.33650 0.33687 0.33701 0.33781 0.33882 0.34142 0.34217 0.34242 0.34731 0.34937 0.34965 0.36300 0.38677 0.41661 0.41884 0.42563 0.45639 0.45798 0.45959 0.46645 0.47454 0.49097 0.88175 1.01392 RFO step: Lambda=-5.49078215D-09. 1 2 0.00087910 0.00000035 0.00000021 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.08954 3.07997 3.54751 3.56594 2.83152 2.65247 2.36460 2.78925 1.96366 2.95853 2.92845 2.94737 2.07661 2.95888 2.94375 2.94531 2.07881 2.08652 2.95118 2.08392 2.08504 2.08612 2.97871 2.08822 2.08640 2.08607 2.08858 2.85812 2.65340 2.65161 2.08965 2.08090 2.07939 2.67132 2.06807 2.67393 2.06899 2.67574 2.06903 2.67292 2.06907 2.06997 2.13285 1.94453 1.86249 1.81037 1.90697 1.77452 2.02723 1.99480 1.79556 1.98961 1.75131 1.78862 2.03056 1.86714 1.98627 2.01077 1.74848 1.78638 2.00880 1.88810 1.99820 2.00553 2.07377 1.95598 1.88762 1.64761 1.94519 1.94448 1.92695 1.87006 1.88349 1.81356 1.95686 2.01062 1.80621 1.95448 1.94795 1.96072 1.90627 1.88795 1.81023 1.93715 1.94335 1.95266 1.96461 1.85798 1.79801 1.94036 1.94485 1.96158 1.95289 1.86780 2.14876 1.92855 2.20573 2.05965 2.05556 2.16744 1.90026 1.93918 1.91620 1.88569 1.89076 1.93062 2.04966 2.10678 2.12662 2.05025 2.09866 2.13405 2.09744 2.08821 2.09753 2.09667 2.08835 2.09815 2.10481 2.08892 2.08942 -0.29127 1.87500 -2.61675 -0.45048 1.68716 -2.42976 -2.89975 0.20811 -0.56145 2.54641 1.34444 -1.83088 1.46431 -2.85483 -0.67991 0.08258 -3.04156 1.37730 -3.01193 -0.86180 -0.68120 1.21276 -2.92030 3.05128 0.98842 -1.01982 1.12886 -0.93401 -2.94224 -1.08089 3.13942 1.13119 1.37869 -0.62136 -2.80372 -3.04426 1.23887 -0.94349 -0.80289 -2.80295 1.29788 0.57926 -1.52036 2.69630 -1.25439 2.92917 0.86264 2.80171 0.70209 -1.36444 3.13747 -0.98909 1.01974 -1.20253 0.95409 2.96292 0.98534 -3.14122 -1.13239 0.62636 2.74211 -1.42149 -1.23629 0.87946 2.99905 2.78589 -1.38155 0.73804 -0.62305 -2.72768 1.47352 1.21321 -0.89142 -2.97340 -2.81307 1.36549 -0.71649 -2.04345 2.12819 0.03338 -0.00329 -2.11483 2.07354 2.14420 0.03266 -2.06215 0.02609 2.11613 -2.06494 2.11517 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0.00004 0.00001 0.00002 0.00003 0.00004 0.00005 0.00006 -0.00010 -0.00011 -0.00010 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 0.00052 0.00047 0.00049 0.00048 0.00044 0.00045 -0.00004 -0.00011 -0.00001 -0.00008 0.00005 0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00006 0.00006 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 3.08949 3.07999 3.54766 3.56594 2.83152 2.65245 2.36461 2.78923 1.96367 2.95856 2.92845 2.94736 2.07661 2.95891 2.94373 2.94532 2.07881 2.08652 2.95118 2.08392 2.08504 2.08612 2.97871 2.08822 2.08640 2.08607 2.08858 2.85813 2.65340 2.65161 2.08964 2.08090 2.07939 2.67132 2.06807 2.67393 2.06900 2.67574 2.06903 2.67292 2.06907 2.06997 2.13281 1.94463 1.86249 1.81033 1.90700 1.77446 2.02724 1.99482 1.79552 1.98960 1.75133 1.78862 2.03055 1.86712 1.98628 2.01076 1.74848 1.78638 2.00878 1.88811 1.99821 2.00554 2.07383 1.95594 1.88762 1.64760 1.94521 1.94444 1.92698 1.87007 1.88348 1.81356 1.95685 2.01060 1.80622 1.95449 1.94795 1.96071 1.90627 1.88795 1.81024 1.93715 1.94336 1.95267 1.96460 1.85797 1.79802 1.94035 1.94486 1.96158 1.95290 1.86779 2.14877 1.92857 2.20571 2.05967 2.05554 2.16743 1.90028 1.93918 1.91618 1.88571 1.89074 1.93061 2.04966 2.10681 2.12659 2.05025 2.09864 2.13407 2.09744 2.08821 2.09754 2.09667 2.08836 2.09814 2.10481 2.08893 2.08941 -0.29184 1.87440 -2.61732 -0.45108 1.68659 -2.43035 -2.90035 0.20748 -0.56207 2.54576 1.34375 -1.83160 1.46456 -2.85455 -0.67965 0.08247 -3.04170 1.37711 -3.01213 -0.86206 -0.68135 1.21261 -2.92052 3.05122 0.98839 -1.01980 1.12881 -0.93402 -2.94221 -1.08094 3.13942 1.13123 1.37877 -0.62131 -2.80365 -3.04419 1.23892 -0.94342 -0.80283 -2.80291 1.29794 0.57929 -1.52034 2.69632 -1.25437 2.92918 0.86266 2.80174 0.70210 -1.36442 3.13741 -0.98910 1.01973 -1.20259 0.95408 2.96291 0.98528 -3.14123 -1.13241 0.62641 2.74217 -1.42143 -1.23624 0.87951 2.99910 2.78592 -1.38152 0.73807 -0.62304 -2.72766 1.47356 1.21322 -0.89139 -2.97336 -2.81303 1.36553 -0.71644 -2.04355 2.12809 0.03328 -0.00335 -2.11490 2.07348 2.14412 0.03257 -2.06223 0.02607 2.11610 -2.06499 2.11515 -2.07800 0.02409 -2.07664 0.01339 2.11549 1.49777 -0.57697 -2.71820 -1.62570 2.58275 0.44152 3.11899 -0.00586 0.01351 -3.11134 -3.12038 -0.00102 -0.01481 3.10455 -0.00183 -3.13997 3.12282 -0.01532 0.00444 3.13974 -3.11444 0.02087 -0.00772 -3.14016 3.13040 -0.00204 0.00637 3.13881 -3.12890 0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000004 0.004463 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.061112e-09 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 1 1 1 1 2 2 5 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 4 6 15 10 14 14 9 32 9 10 12 22 9 11 13 23 24 11 25 26 27 13 28 29 30 31 16 17 18 33 34 35 19 36 20 37 21 38 21 39 40 1.6349 1.6299 1.8773 1.887 1.4984 1.4036 1.2513 1.476 1.0391 1.5656 1.5497 1.5597 1.0989 1.5658 1.5578 1.5586 1.1001 1.1041 1.5617 1.1028 1.1034 1.1039 1.5763 1.105 1.1041 1.1039 1.1052 1.5125 1.4041 1.4032 1.1058 1.1012 1.1004 1.4136 1.0944 1.415 1.0949 1.4159 1.0949 1.4144 1.0949 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 10 1 1 9 9 9 9 10 10 12 9 9 9 11 11 13 6 6 6 7 7 8 2 2 2 7 7 11 8 8 8 10 10 26 7 7 7 13 13 28 8 8 8 12 12 30 2 2 5 1 1 17 14 14 14 33 33 34 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 6 6 6 7 7 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 15 6 15 15 14 9 32 32 10 12 22 12 22 22 11 13 23 13 23 23 7 8 24 8 24 24 7 11 25 11 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 5 16 16 17 18 18 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 122.2032 111.4133 106.7126 103.7266 109.2616 101.6727 116.1514 114.2935 102.8781 113.9964 100.3427 102.4802 116.3423 106.9793 113.8051 115.2084 100.1806 102.3518 115.0958 108.1802 114.4883 114.9086 118.8182 112.0695 108.1525 94.4012 111.4514 111.4103 110.4063 107.1467 107.9163 103.9093 112.1198 115.1999 103.4884 111.9835 111.6094 112.3408 109.2212 108.1718 103.7187 110.9907 111.346 111.8791 112.5637 106.4545 103.0185 111.1746 111.4318 112.3905 111.8925 107.0169 123.1149 110.4978 126.3789 118.0095 117.7748 124.1849 108.8769 111.1067 109.7899 108.0418 108.3327 110.6162 117.4368 120.7095 121.8464 117.4707 120.2444 122.2721 120.1742 119.6459 120.1796 120.1305 119.6536 120.2149 120.5969 119.6863 119.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 3 3 4 4 15 15 3 3 4 4 6 6 14 14 14 10 10 1 1 1 32 32 32 10 10 10 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 10 10 10 22 22 22 11 11 11 13 13 13 23 23 23 9 9 9 13 13 13 23 23 23 9 9 9 11 11 11 23 23 23 2 2 2 7 7 7 25 25 25 7 7 7 28 28 28 29 29 29 2 2 2 5 5 5 1 1 18 18 1 1 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 15 15 15 15 15 15 10 10 10 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 32 9 32 9 32 17 18 17 18 17 18 7 11 25 5 16 7 8 24 7 8 24 6 8 24 6 8 24 6 8 24 2 11 25 2 11 25 2 11 25 13 28 29 13 28 29 13 28 29 6 7 24 6 7 24 6 7 24 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 8 26 27 8 26 27 8 26 27 8 30 31 8 30 31 8 30 31 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -16.6883 107.4298 -149.9287 -25.8106 96.6671 -139.2148 -166.1436 11.9236 -32.1687 145.8985 77.0308 -104.9019 83.8986 -163.5698 -38.9561 4.7315 -174.2683 78.9132 -172.5706 -49.3773 -39.0301 69.486 -167.3207 174.8257 56.632 -58.4311 64.6789 -53.5148 -168.578 -61.9306 179.8757 64.8126 78.9933 -35.6011 -160.6411 -174.4234 70.9822 -54.0579 -46.0025 -160.5969 74.363 33.1894 -87.1101 154.4864 -71.8713 167.8292 49.4257 160.5263 40.2267 -78.1767 179.764 -56.6706 58.427 -68.9002 54.6652 169.7628 56.4559 -179.9788 -64.8812 35.8877 157.1113 -81.4454 -70.8343 50.3893 171.8326 159.6195 -79.1569 42.2865 -35.6983 -156.2846 84.4267 69.5119 -51.0744 -170.3631 -161.1771 78.2366 -41.0521 -117.0811 121.9365 1.9123 -0.1883 -121.1706 118.8052 122.8539 1.8716 -118.1526 1.4951 121.2455 -118.3125 121.1905 -119.0592 1.3829 -118.9813 0.7691 121.2111 85.786 -33.0849 -155.7692 -93.1735 147.9556 25.2713 178.7074 -0.3293 0.7747 -178.262 -178.7873 -0.0621 -0.8501 177.8751 -0.1041 -179.9062 178.9208 -0.8812 0.2549 179.8937 -178.4426 1.1962 -0.4441 -179.9187 179.3569 -0.1178 0.3661 179.8406 -179.2706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2297999999998 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927406 0.000000 1.450208 4.249488 0.000000 1.450373 6.219025 2.514674 0.000000 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3.377952 4.386207 4.404284 3.483322 5.313816 4.587053 5.385331 2.683527 2.666622 0.000000 5.741899 2.116089 5.222146 6.821719 2.438277 4.705426 2.214617 3.265605 3.380691 1.102764 2.263078 2.708886 3.382102 2.581769 6.894584 4.046327 7.931224 7.003863 8.969762 8.169316 9.070925 2.702119 4.273375 3.696283 0.000000 6.197192 3.241533 6.221370 7.297397 4.718267 4.643757 3.229989 2.220545 3.373206 2.228507 1.103353 3.311947 2.710148 4.389306 6.919609 5.548756 7.658655 7.113193 8.516061 8.033418 8.680930 4.228719 2.748249 3.698219 2.450958 0.000000 5.448776 2.399041 5.363474 6.811552 4.541720 4.179169 3.184253 2.216279 2.824927 2.189221 1.103925 3.965650 3.501471 3.770112 5.806348 4.558512 6.646575 5.733739 7.341486 6.534059 7.285694 4.033576 2.528474 2.594684 2.966156 1.787669 0.000000 4.056740 4.675877 4.343751 4.282848 4.969105 2.984241 2.210995 3.231407 2.916118 3.471222 3.983900 1.105040 2.236941 5.220822 5.705034 6.528646 6.360923 6.514884 7.690695 7.818262 8.328666 2.521950 4.105909 3.946649 3.684851 4.391670 4.947806 0.000000 5.341720 4.058450 5.288661 5.888531 4.123446 4.118074 2.214769 3.220713 3.394229 2.664469 3.293025 1.104075 2.244804 4.538555 6.849120 6.010915 7.638569 7.414611 8.876109 8.686529 9.339148 2.744077 4.234983 4.283976 2.402217 3.370744 4.355984 1.769537 0.000000 5.802708 4.765780 6.253338 6.401305 5.787765 4.038507 3.246991 2.211505 3.396550 3.334453 2.702890 2.242504 1.103900 5.776091 6.848877 7.116152 7.328389 7.494960 8.391520 8.536214 8.936775 4.256158 2.737854 4.290305 3.482117 2.419686 3.707126 2.985160 2.420443 0.000000 4.619050 5.276567 5.445908 4.943006 6.395050 2.849634 3.222233 2.215762 2.893127 3.989806 3.499448 2.237255 1.105231 6.300402 5.676640 7.529310 5.961956 6.575068 7.103337 7.621007 7.848605 4.091526 2.527850 3.925175 4.451096 3.709593 4.371259 2.400286 2.998774 1.776019 0.000000 2.339536 4.977142 3.404056 2.621700 6.029133 1.039123 2.792746 2.868094 2.122701 4.145841 4.186617 2.682002 2.716198 5.817011 3.671418 6.788873 4.102582 4.718436 5.426622 5.902680 6.193826 3.156594 3.267548 2.995766 4.882484 4.917427 4.806861 2.329351 3.763087 3.798464 2.369545 0.000000 5.486788 2.863380 4.077165 6.906434 3.008485 5.845115 4.504999 5.925535 4.903022 4.189074 5.251618 6.009176 6.809167 2.143012 5.989169 1.105793 7.376603 5.274973 8.070359 6.228219 7.570259 3.993254 6.624292 4.217919 4.613228 6.100315 4.988659 6.500386 6.278447 7.436614 7.593143 6.513988 0.000000 6.430473 2.506592 5.292330 7.966657 3.294446 6.347188 4.856621 5.747294 5.141616 3.992921 4.722787 6.294650 6.801784 2.167848 6.733367 1.101166 8.032166 5.963169 8.601136 6.729543 8.021796 4.721547 6.333539 4.384122 4.367548 5.411103 4.205785 7.030474 6.476182 7.232031 7.703489 7.087559 1.785943 0.000000 7.048170 3.306219 5.661314 8.421430 2.665049 7.149427 5.297788 6.736974 6.005985 4.585317 5.721894 6.639340 7.492982 2.150640 7.682234 1.100364 9.053595 7.008506 9.765875 7.926474 9.262155 4.868405 7.512453 5.453003 4.626567 6.322839 5.488661 7.258953 6.622096 7.907815 8.419762 7.725445 1.788579 1.810152 0.000000 2.939999 7.368467 4.449018 2.787601 8.801737 3.443293 5.996178 5.598792 4.744598 7.117446 6.898202 6.373296 6.098909 8.229485 2.176851 8.637175 1.094377 3.462096 2.197378 3.940355 3.455850 6.128821 5.347324 4.792867 8.093106 7.787077 7.000986 6.048858 7.471859 7.111383 5.579160 3.753496 8.025423 8.716252 9.657002 0.000000 2.924950 4.768065 2.534122 4.341491 6.144141 3.952819 4.875467 5.346910 4.023778 5.426777 5.720473 6.185671 6.439191 5.254293 2.171460 5.019499 3.459282 1.094865 3.939548 2.203472 3.458255 4.644576 5.519375 3.199463 6.418990 6.821271 5.406999 6.323950 7.061405 7.407806 6.675417 4.853767 4.219021 5.024713 5.973667 4.344627 0.000000 5.006381 8.763820 6.209559 5.182956 10.484172 5.507505 7.939416 7.212584 6.514495 8.782299 8.348050 8.512872 8.038149 9.689753 3.406059 9.800498 2.174435 3.940303 1.094883 3.449480 2.182283 8.127010 6.699944 6.229655 9.846984 9.241348 8.148456 8.366197 9.611709 8.964082 7.594385 6.050233 9.155451 9.649754 10.840746 2.532750 5.034338 0.000000 5.003619 6.724192 5.023496 6.168104 8.378545 5.843640 7.133310 7.019190 6.011428 7.477766 7.403034 8.376966 8.301795 7.331559 3.406631 6.826113 3.941301 2.175782 3.449973 1.094907 2.181336 7.078458 6.837440 5.105723 8.524689 8.441883 6.824018 8.572475 9.299635 9.202853 8.436191 6.793315 6.097562 6.505055 7.739291 5.035186 2.541495 4.352938 0.000000 5.754481 8.487726 6.412202 6.468636 10.295173 6.426784 8.381585 7.795581 7.004077 8.916482 8.548115 9.325240 8.956165 9.309052 3.867743 9.046459 3.442114 3.442065 2.177388 2.176352 1.095382 8.489264 7.333904 6.339785 10.012686 9.510991 8.060862 9.388953 10.362760 9.855403 8.800325 7.241012 8.367996 8.723911 10.030507 4.361580 4.365891 2.508847 2.508425 0.000000 0.4135699 0.1764449 0.1543160 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12446 LenP2D= 38678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1334.50148351870 -1334.43994249239 0.061541026309 -1334.96604178977 -0.526099297381 -1334.91051020351 0.055531586262 -1335.13568300012 -0.225172796610 -1335.18948164082 -0.053798640701 -1335.19371150879 -0.004229867965 -1335.19450393205 -0.000792423262 -1335.19453279004 -0.000028857992 -1335.19453871613 -0.000005926095 -1335.19438713433 0.000151581803 -1335.19438776696 -0.000000632627 -1335.19438754863 0.000000218326 -1335.19438787282 -0.000000324188 -1335.19438789075 -0.000000017928 -1335.19438789177 -0.000000001019 -1335.19438789196 -0.000000000191 -1335.19438789195 0.000000000010 -1335.19438789194 0.000000000006 -1335.19438789 19 1.331561593593e+03 -7.004656026816e+03 2.401989430200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92130950e-01 -9.54397090e-01 -2.11686756e+00 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 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 -0.011913308 -0.016689786 -0.111978094 0.011699383 -0.008602608 -0.010684622 -0.103878327 -0.083598476 0.124323577 0.107574929 0.139633038 0.046484195 -0.048173949 0.027667464 0.042023366 -0.034598973 0.014528679 -0.034441236 -0.003431866 -0.001346249 0.000989256 0.002659310 -0.003555667 0.000282445 -0.003175424 -0.006424200 -0.002687894 0.003756960 0.002011796 -0.000465969 0.000793719 0.005993662 -0.006455044 0.000470158 0.001793201 0.007006095 0.002112762 0.002684693 -0.004826672 0.033236407 -0.022818552 -0.029378297 0.030879408 -0.042688865 -0.026474732 0.002224755 -0.020063243 0.003204970 0.005604303 0.015964406 -0.002163280 -0.015034949 -0.004428903 0.008233995 0.005396886 0.003347595 -0.002656509 -0.000509030 -0.006755266 -0.000212812 0.005401786 -0.009271236 -0.005107890 -0.002176797 -0.000204510 -0.001217869 0.002075359 -0.000638957 -0.003418238 -0.002908232 0.006633039 0.000294043 0.002248316 0.001079307 0.001093905 -0.001735125 0.003648400 -0.001586025 0.001032671 -0.000806577 0.002856612 0.002152513 0.000633734 0.001208078 -0.002436993 -0.000796111 0.001257028 -0.001868340 -0.000040573 -0.002912861 0.003155820 0.003160830 -0.001009397 0.009264926 -0.002074236 0.005527049 -0.000161172 0.000874502 0.002373057 -0.000276851 0.003117357 -0.000812836 -0.002042906 0.000355540 0.001933903 -0.000951675 0.000714053 0.001090314 0.000089892 0.001496931 0.000895474 0.003058797 0.001490451 -0.001748272 -0.001458558 -0.003688354 0.000575597 0.001843414 -0.002336311 -0.001414412 0.139633038 0.028143705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.26981825235 -1335.26983981715 -0.000021564799 -1335.26983612526 0.000003691890 -1335.26984007177 -0.000003946512 -1335.26984016193 -0.000000090157 -1335.26984017974 -0.000000017816 -1335.26984018483 -0.000000005085 -1335.26984018507 -0.000000000240 -1335.26984018507 -0.000000000005 -1335.26984019 9 1.329687894041e+03 -6.902818072268e+03 2.352594026144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.300713 -18.801514 -18.767068 -18.765837 -18.757114 -14.036448 -10.027529 -9.965525 -9.961680 -9.946293 -9.940916 -9.940442 -9.936397 -9.936244 -9.935710 -9.918787 -9.909470 -9.907416 -9.906129 -9.905802 -9.905752 -7.891800 -5.911625 -5.910096 -5.908871 -1.002465 -0.975230 -0.926946 -0.880922 -0.848999 -0.811176 -0.788922 -0.720549 -0.707370 -0.699914 -0.676252 -0.663115 -0.649426 -0.619769 -0.578000 -0.565051 -0.554898 -0.532930 -0.506702 -0.501019 -0.490944 -0.475838 -0.463500 -0.442194 -0.439192 -0.435868 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0.463848 0.475617 0.496568 0.503945 0.517001 0.523249 0.532193 0.546435 0.561231 0.571323 0.576178 0.580714 0.591354 0.596688 0.610608 0.629477 0.633028 0.639595 0.655071 0.657136 0.689375 0.699024 0.717152 0.728915 0.744252 0.752240 0.774486 0.801111 0.810295 0.833297 0.843120 0.861964 0.871255 0.879369 0.886599 0.906922 0.921646 0.927190 0.936178 0.941628 0.968361 0.980100 0.984502 1.009246 1.016511 1.032765 1.044485 1.064431 1.069285 1.084945 1.095636 1.108406 1.124684 1.136027 1.144555 1.156035 1.170107 1.198651 1.203518 1.221747 1.235343 1.255826 1.313070 1.316991 1.335002 1.403578 1.440308 1.457995 1.472388 1.492022 1.596653 1.657759 1.786002 5.071814 5.092697 5.159532 7.419250 22.254210 22.374053 22.443956 22.504925 22.527476 22.570069 22.598156 22.607389 22.609352 22.617693 22.644962 22.653156 22.663412 22.685857 22.744708 31.496587 41.433036 41.446508 41.528652 41.541075 191.664313 121.098122 29.115469 29.118822 29.119009 29.117124 22.046603 15.958160 15.953497 15.959312 15.957836 15.954774 15.954853 15.956202 15.955915 15.956281 15.958080 15.956551 15.956513 15.958181 15.958001 15.954887 18.407287 17.469378 17.475594 17.476842 2.478765 2.551012 2.791214 2.843084 1.746428 1.541871 1.614870 1.797802 1.628230 1.532755 1.418908 1.500463 2.094452 1.844206 1.491609 1.619634 1.763526 1.486232 1.499077 1.303598 1.291329 1.229106 1.466929 1.515657 1.770376 1.504108 1.523345 1.338052 1.409419 1.322352 1.206829 1.762367 2.389470 1.338215 1.269124 1.279870 1.033873 1.360125 1.493197 1.541668 1.377047 1.341724 1.401049 1.497535 1.368439 1.400324 1.617583 1.688144 1.905912 1.354394 1.253861 2.206473 2.117549 2.242492 2.338485 2.428633 1.917869 2.903107 2.154132 1.406676 2.254399 2.663355 2.782328 2.792970 1.615719 1.766950 1.737601 1.291588 1.337560 1.326188 1.353314 1.333500 1.242026 1.181717 1.237772 1.188212 1.227841 1.308510 1.370283 1.220833 1.353904 1.394138 1.601421 1.427224 1.324591 1.431499 1.582217 1.324691 1.536785 0.990977 1.538482 1.649335 1.358207 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5.109172 5.169982 13.878062 13.823636 13.868332 29.759606 57.407649 57.405785 57.420038 57.407377 57.405978 57.411491 57.410357 57.395236 57.391497 57.410199 57.393000 57.387887 57.372513 57.377589 57.382712 80.070454 105.855057 105.852821 105.844233 105.846278 495.438283 1.329687894041D+03 PT11474.700S Tue Mar 6 07:18:05 2018 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 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 1.108215 -0.281411 -0.551037 -0.567924 -0.213719 -0.684189 -0.194389 -0.156339 -0.086206 -0.044234 -0.527161 -0.512340 -0.517520 0.286199 -0.033246 -0.784524 -0.248571 -0.257215 -0.202740 -0.205835 -0.221465 0.319161 0.254287 0.273801 0.266876 0.211387 0.258431 0.253620 0.225507 0.223093 0.234592 0.343353 0.252042 0.251199 0.244165 0.275608 0.279673 0.243990 0.243305 0.241562 0.00000 -14.03645 -10.02753 -9.96552 -9.96168 -9.94629 -9.94092 -9.94044 -9.93640 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41.43304 41.44651 41.52865 41.54107 191.66431 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30071 -18.80151 -18.76707 -18.76584 -18.75711 -14.03645 -10.02753 -9.96552 -9.96168 -9.94629 -9.94092 -9.94044 -9.93640 -9.93624 -9.93571 -9.91879 -9.90947 -9.90742 -9.90613 -9.90580 -9.90575 -7.89180 -5.91162 -5.91010 -5.90887 -1.00246 -0.97523 -0.92695 -0.88092 -0.84900 -0.81118 -0.78892 -0.72055 -0.70737 -0.69991 -0.67625 -0.66312 -0.64943 -0.61977 -0.57800 -0.56505 -0.55490 -0.53293 -0.50670 -0.50102 -0.49094 -0.47584 -0.46350 -0.44219 -0.43919 -0.43587 -0.42687 -0.41827 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22733 0.97845 1.00432 1.14376 0.60250 1.79725 1.79692 1.79606 0.20907 0.20853 0.20960 0.70298 0.70515 0.68315 0.42975 0.36204 0.47806 1.13243 0.85923 0.95172 0.90772 1.22743 1.05863 1.12312 0.43465 0.28411 0.30663 1.13286 0.85891 0.97872 1.01659 1.09016 1.08103 1.09050 0.42668 0.42675 0.42837 1.13287 0.85889 0.98010 1.01563 1.10190 0.98560 1.17163 0.43914 0.38465 0.46879 1.13254 0.85916 0.97610 0.85907 1.03114 1.21055 1.13437 0.34306 0.34513 0.35272 1.15975 0.83041 0.85396 0.91494 0.99814 0.92531 1.00072 0.26787 0.18528 0.40015 1.17435 0.81400 0.72621 0.59240 0.83407 0.85476 0.92431 -0.00444 0.02288 0.25642 1.17439 0.81406 0.72616 0.58704 0.85770 0.85026 0.88797 0.06628 -0.01550 0.17887 1.17440 0.81401 0.72908 0.58648 0.78810 0.92289 0.86893 -0.01607 0.22034 0.07210 1.17450 0.81398 0.74583 0.58493 0.95495 0.67741 0.89236 0.14679 -0.01404 0.05361 1.17429 0.81417 0.72305 0.65175 0.87709 0.92612 0.86098 0.13505 0.24664 0.11868 1.17430 0.81424 0.71985 0.64959 0.92590 0.86502 0.86090 0.27322 0.11642 0.12629 1.17432 0.81425 0.72206 0.64011 0.91737 0.87621 0.85519 0.26449 0.12487 0.11355 1.17469 0.81403 0.81365 0.22302 0.74210 0.91041 0.76927 0.13115 0.03531 0.09334 1.17447 0.81390 0.75443 0.55793 0.85186 0.88475 0.82947 0.05504 -0.07735 0.14696 1.17417 0.81433 0.72728 0.71613 0.94134 0.85691 0.94821 0.22421 0.14739 0.21476 1.17440 0.81407 0.75761 0.53820 0.85162 0.96201 0.79717 0.03961 0.19500 0.11361 1.17439 0.81407 0.75604 0.54745 0.89483 0.89826 0.81915 0.19792 -0.01565 0.18234 1.17443 0.81416 0.75853 0.52100 0.88122 0.91015 0.80920 0.17123 -0.03021 0.19471 1.17442 0.81416 0.75802 0.52244 0.85858 0.93980 0.80248 0.03907 0.15389 0.14068 1.17444 0.81417 0.75977 0.52710 0.86994 0.92049 0.80529 0.11710 0.03613 0.19283 0.51281 0.17095 0.51686 0.22894 0.51520 0.19292 0.51418 0.22570 0.51433 0.27213 0.51005 0.23100 0.51515 0.24040 0.51421 0.25346 0.51543 0.26722 0.51621 0.23931 0.49050 0.19917 0.50129 0.24272 0.50551 0.25073 0.50492 0.24950 0.50781 0.21203 0.50601 0.20372 0.51389 0.24435 0.51400 0.24446 0.51442 0.24752 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 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 0.924047 -0.285680 -0.530573 -0.539212 -0.243832 -0.536527 -0.194979 -0.127223 -0.160251 -0.030320 -0.527822 -0.525736 -0.502401 0.293022 0.008547 -0.764724 -0.243284 -0.268811 -0.204414 -0.203542 -0.217259 0.316239 0.254205 0.291885 0.260123 0.213539 0.258946 0.244447 0.232323 0.217348 0.244475 0.310325 0.255989 0.243762 0.245577 0.280162 0.290261 0.241759 0.241544 0.238062 0.00000 4.11241716e-01 -7.95966330e-01 -2.37142607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0453 -2.0231 -6.0276 6.4434 -128.4127 -115.5311 -144.8249 -10.0677 -3.5799 -4.1573 1.1769 14.0585 -15.2353 -10.0677 -3.5799 -4.1573 98.1299 -24.3454 -87.7814 -16.4351 -27.3406 -115.4770 2.7531 -3.3087 -20.3213 10.0681 -6186.1981 -2156.1693 -1370.8202 207.9388 173.2959 274.4095 95.5443 279.8473 101.0612 -1288.0458 -1358.7380 -597.3559 39.0240 -21.2370 77.0979 0 -1335.2698402 9.0E-9 8.308E-6 0.8749728,10.4521174,-11.3270902,-7.4850523,-2.6615329,-3.0908825 C01 [X(C15H19N1O4S1)] 0.4112417 -0.7959663 -2.3714261 @ -0.000017479 -0.000033431 0.000057518 -0.000002742 -0.000001171 0.000002137 0.000024056 0.000021965 -0.000022658 -0.000000072 -0.000003190 0.000001089 -0.000004864 0.000003152 0.000000924 -0.000007797 0.000009512 -0.000028142 -0.000000194 0.000001359 -0.000001859 -0.000000692 0.000004290 -0.000003086 -0.000005559 -0.000005183 0.000007546 -0.000000657 0.000001192 -0.000001832 0.000003744 0.000005439 -0.000000894 0.000001612 -0.000001463 0.000000654 0.000002150 0.000001015 0.000002414 0.000001846 0.000001777 -0.000013586 0.000007349 -0.000008692 -0.000004512 0.000000989 -0.000003114 -0.000001183 -0.000001890 0.000001806 0.000006437 -0.000000185 -0.000002644 0.000000729 0.000000365 -0.000005377 0.000000869 -0.000002881 -0.000001346 0.000002549 0.000001796 0.000000859 0.000001024 -0.000000894 0.000000309 -0.000000973 0.000003487 0.000001648 0.000001201 0.000000865 0.000002188 -0.000002968 -0.000000113 0.000001886 -0.000001402 0.000001616 0.000002572 -0.000001291 0.000001137 0.000002031 -0.000001495 0.000000176 -0.000000074 0.000002442 0.000000782 0.000001215 -0.000000075 0.000002546 0.000002864 -0.000000030 0.000001975 0.000001899 0.000000827 0.000003383 0.000003481 0.000004630 -0.000004079 -0.000000308 -0.000003495 -0.000003186 0.000001020 -0.000005091 -0.000004349 0.000000857 -0.000005554 0.000001034 -0.000002090 0.000002139 -0.000002034 -0.000001343 -0.000000033 0.000000946 -0.000000728 0.000004017 -0.000001454 -0.000001777 -0.000001134 -0.000000732 -0.000002404 0.000002147 290.2297999999998 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000263879 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4546.inp" -scrdir="/scratch/" chk=000263879-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 000263879 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000065 0.075447 0.027251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540238e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.2662696719 256 592 256 82 82 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 40 40 40 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 0 290.2297999999998 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009850 0.000000 1.634917 4.230835 0.000000 1.629851 6.428391 2.858234 0.000000 6.038786 2.335584 4.898151 7.181190 0.000000 1.877264 4.394608 2.904847 2.762712 5.741576 0.000000 3.595067 2.503165 3.350449 4.614105 3.343355 2.618667 0.000000 4.243062 3.452686 4.679837 5.254990 5.150707 2.523276 2.297592 0.000000 2.825356 3.009294 3.114290 4.030813 4.571690 1.476007 1.565584 1.565770 0.000000 4.854354 1.498374 4.428558 6.056003 2.765368 3.801689 1.549669 2.449571 2.392422 0.000000 5.201449 2.462474 5.185473 6.406070 4.249471 3.762396 2.450285 1.557763 2.395930 1.561698 0.000000 4.335758 3.841337 4.477988 4.911727 4.355156 3.023321 1.559681 2.453704 2.437012 2.499145 2.952355 0.000000 4.704458 4.330823 5.222402 5.314429 5.445387 2.951366 2.466434 1.558593 2.434115 2.970251 2.524062 1.576264 0.000000 5.603977 1.403625 4.476926 6.943745 1.251295 5.327091 3.220162 4.709407 4.077955 2.463575 3.750246 4.520920 5.355476 0.000000 1.887015 5.748195 2.829868 2.871652 7.201689 2.918622 4.929138 4.950985 3.744038 5.867445 5.882381 5.804321 5.801512 6.489591 0.000000 6.107475 2.396758 4.812441 7.547382 2.469464 6.151420 4.459942 5.772026 5.004333 3.786136 4.838584 5.888668 6.635598 1.512454 6.673154 0.000000 2.832130 6.938920 4.105799 3.191629 8.476261 3.529367 5.918979 5.562840 4.608111 6.900316 6.699105 6.547438 6.310904 7.784053 1.404117 8.026584 0.000000 2.827978 5.490082 3.042282 4.068121 7.014462 3.824344 5.301238 5.419831 4.199893 5.959944 6.032696 6.446210 6.502206 6.140761 1.403171 6.019601 2.480812 0.000000 4.145118 7.789096 5.223389 4.566977 9.480383 4.775348 7.081712 6.522149 5.690076 7.898281 7.566032 7.789958 7.429837 8.667087 2.408100 8.734139 1.413601 2.845452 0.000000 4.143741 6.544367 4.445707 5.213383 8.212772 4.996080 6.579595 6.401761 5.368316 7.099530 6.988261 7.706506 7.591837 7.242258 2.408908 6.953845 2.846427 1.414985 2.458528 0.000000 4.659133 7.612779 5.357419 5.412317 9.360518 5.383392 7.361831 6.889303 6.007872 7.980991 7.689892 8.296658 7.999307 8.426203 2.772361 8.260125 2.452604 2.451971 1.415942 1.414448 0.000000 3.397640 2.711092 2.750683 4.369577 2.948878 3.014491 1.098896 3.347430 2.277155 2.232428 3.434277 2.258350 3.459988 2.974281 4.900788 4.115346 6.014969 5.204289 7.214889 6.561586 7.444464 0.000000 4.579387 4.247146 5.252618 5.554670 6.144891 2.837193 3.342509 1.100058 2.263371 3.437092 2.248862 3.450318 2.254679 5.583764 4.918425 6.502810 5.308682 5.407672 6.111543 6.196697 6.508833 4.343728 0.000000 2.900165 2.639626 2.918090 4.381389 4.512212 2.100757 2.221381 2.221026 1.104138 2.606051 2.606403 3.429663 3.428598 3.749633 3.377951 4.386207 4.404284 3.483321 5.313816 4.587052 5.385331 2.683527 2.666622 0.000000 5.741898 2.116088 5.222145 6.821719 2.438277 4.705425 2.214617 3.265604 3.380691 1.102763 2.263078 2.708886 3.382102 2.581769 6.894583 4.046327 7.931223 7.003862 8.969762 8.169315 9.070925 2.702118 4.273375 3.696283 0.000000 6.197192 3.241533 6.221370 7.297397 4.718267 4.643757 3.229989 2.220545 3.373205 2.228507 1.103354 3.311947 2.710148 4.389306 6.919609 5.548756 7.658656 7.113193 8.516062 8.033419 8.680930 4.228719 2.748249 3.698220 2.450958 0.000000 5.448775 2.399040 5.363474 6.811551 4.541720 4.179169 3.184253 2.216279 2.824926 2.189221 1.103925 3.965650 3.501471 3.770111 5.806347 4.558512 6.646575 5.733739 7.341486 6.534058 7.285693 4.033575 2.528473 2.594684 2.966156 1.787670 0.000000 4.056740 4.675877 4.343750 4.282848 4.969104 2.984241 2.210994 3.231407 2.916118 3.471221 3.983899 1.105040 2.236942 5.220822 5.705033 6.528646 6.360923 6.514883 7.690695 7.818262 8.328666 2.521949 4.105909 3.946649 3.684850 4.391669 4.947806 0.000000 5.341719 4.058450 5.288661 5.888531 4.123446 4.118073 2.214769 3.220713 3.394228 2.664468 3.293025 1.104074 2.244804 4.538555 6.849120 6.010915 7.638569 7.414610 8.876109 8.686528 9.339148 2.744076 4.234983 4.283976 2.402217 3.370743 4.355983 1.769536 0.000000 5.802708 4.765779 6.253339 6.401305 5.787765 4.038507 3.246992 2.211505 3.396550 3.334453 2.702890 2.242504 1.103900 5.776091 6.848876 7.116152 7.328390 7.494960 8.391521 8.536214 8.936775 4.256158 2.737854 4.290305 3.482117 2.419685 3.707126 2.985160 2.420444 0.000000 4.619051 5.276567 5.445909 4.943006 6.395050 2.849634 3.222234 2.215762 2.893127 3.989806 3.499448 2.237255 1.105230 6.300402 5.676640 7.529311 5.961957 6.575068 7.103337 7.621007 7.848605 4.091526 2.527850 3.925176 4.451096 3.709592 4.371259 2.400287 2.998774 1.776019 0.000000 2.339536 4.977142 3.404056 2.621700 6.029133 1.039123 2.792746 2.868095 2.122702 4.145841 4.186617 2.682002 2.716198 5.817011 3.671417 6.788873 4.102582 4.718436 5.426623 5.902680 6.193826 3.156594 3.267549 2.995767 4.882484 4.917427 4.806861 2.329351 3.763087 3.798464 2.369546 0.000000 5.486787 2.863381 4.077165 6.906434 3.008486 5.845115 4.504999 5.925536 4.903023 4.189074 5.251618 6.009177 6.809168 2.143012 5.989169 1.105794 7.376603 5.274973 8.070360 6.228220 7.570259 3.993254 6.624292 4.217919 4.613228 6.100316 4.988659 6.500386 6.278447 7.436614 7.593144 6.513989 0.000000 6.430473 2.506592 5.292330 7.966657 3.294446 6.347189 4.856621 5.747294 5.141616 3.992921 4.722786 6.294650 6.801784 2.167848 6.733367 1.101166 8.032166 5.963169 8.601137 6.729543 8.021796 4.721547 6.333539 4.384122 4.367548 5.411103 4.205784 7.030473 6.476181 7.232031 7.703489 7.087559 1.785943 0.000000 7.048170 3.306220 5.661314 8.421431 2.665049 7.149428 5.297789 6.736975 6.005985 4.585318 5.721894 6.639341 7.492983 2.150640 7.682235 1.100364 9.053596 7.008506 9.765876 7.926475 9.262155 4.868406 7.512453 5.453004 4.626567 6.322839 5.488661 7.258953 6.622096 7.907816 8.419762 7.725446 1.788580 1.810152 0.000000 2.939999 7.368467 4.449019 2.787601 8.801737 3.443294 5.996178 5.598793 4.744599 7.117446 6.898202 6.373296 6.098909 8.229486 2.176851 8.637175 1.094377 3.462096 2.197379 3.940355 3.455850 6.128821 5.347324 4.792868 8.093106 7.787078 7.000986 6.048858 7.471859 7.111383 5.579161 3.753496 8.025424 8.716253 9.657003 0.000000 2.924949 4.768066 2.534122 4.341491 6.144141 3.952819 4.875467 5.346911 4.023778 5.426777 5.720473 6.185672 6.439192 5.254293 2.171459 5.019500 3.459282 1.094864 3.939548 2.203473 3.458255 4.644577 5.519375 3.199463 6.418989 6.821271 5.406999 6.323950 7.061405 7.407806 6.675417 4.853767 4.219021 5.024714 5.973668 4.344627 0.000000 5.006380 8.763820 6.209559 5.182956 10.484172 5.507505 7.939416 7.212585 6.514496 8.782299 8.348050 8.512872 8.038149 9.689753 3.406059 9.800498 2.174435 3.940303 1.094883 3.449480 2.182283 8.127010 6.699945 6.229654 9.846983 9.241349 8.148456 8.366196 9.611709 8.964082 7.594385 6.050233 9.155451 9.649755 10.840747 2.532749 5.034338 0.000000 5.003619 6.724192 5.023496 6.168104 8.378545 5.843640 7.133310 7.019190 6.011427 7.477765 7.403034 8.376966 8.301795 7.331559 3.406631 6.826113 3.941301 2.175783 3.449974 1.094907 2.181336 7.078458 6.837439 5.105723 8.524688 8.441883 6.824018 8.572475 9.299634 9.202852 8.436191 6.793314 6.097562 6.505055 7.739291 5.035186 2.541495 4.352938 0.000000 5.754480 8.487726 6.412202 6.468636 10.295172 6.426784 8.381585 7.795582 7.004077 8.916482 8.548114 9.325240 8.956165 9.309052 3.867743 9.046459 3.442114 3.442065 2.177388 2.176352 1.095382 8.489264 7.333903 6.339785 10.012686 9.510991 8.060862 9.388953 10.362760 9.855402 8.800325 7.241012 8.367996 8.723911 10.030507 4.361580 4.365891 2.508848 2.508424 0.000000 C15H19NO4S 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 0 290.2297999999998 AuxInfo=1/0/N:16,21,19,20,17,18,13,12,11,14,8,15,7,10,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,12.3,17.1,18.1,19.1/rA:40SOO1O1O1NCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s7s8;s2s7;s8s10;s7;s8s12;s2s5;s1;s14;s15;s15;s17;s18;s19s20;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s6;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4135699 0.1764449 0.1543160 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= 14196 NPrTT= 71373 LenC2= 12446 LenP2D= 38678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.09D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1334.52696067320 -1333.64384336794 0.883117305259 -1332.72720449167 0.916638876276 -1334.80477643206 -2.077571940390 -1334.90092280333 -0.096146371276 -1335.20648313419 -0.305560330860 -1335.24635642565 -0.039873291460 -1335.25843173010 -0.012075304453 -1335.26868968053 -0.010257950430 -1335.26957596382 -0.000886283290 -1335.26966210283 -0.000086139007 -1335.26967676664 -0.000014663805 -1335.26981645702 -0.000139690380 -1335.26980985777 0.000006599243 -1335.26981762218 -0.000007764405 -1335.26981766346 -0.000000041279 -1335.26981782358 -0.000000160120 -1335.26981788632 -0.000000062740 -1335.26981789366 -0.000000007340 -1335.26981789387 -0.000000000216 -1335.26981789389 -0.000000000018 -1335.26981789390 -0.000000000011 -1335.26981789 22 1.329688087183e+03 -6.902818090481e+03 2.352593915733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588891. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.56D+02 7.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.62D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 5.50D-01 1.19D-01. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.93D-04 1.32D-03. 89 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.97D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.32D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 9.76D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.872 -5.220 205.720 19.016 -8.177 162.641 375.392 29.294 415.374 47.837 -20.645 334.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3992.100S Tue Mar 6 07:34:51 2018 -88.30073 -18.80149 -18.76708 -18.76585 -18.75710 -14.03645 -10.02752 -9.96552 -9.96168 -9.94629 -9.94091 -9.94044 -9.93639 -9.93624 -9.93571 -9.91879 -9.90946 -9.90741 -9.90613 -9.90580 -9.90575 -7.89181 -5.91164 -5.91011 -5.90888 -1.00246 -0.97523 -0.92694 -0.88093 -0.84900 -0.81118 -0.78892 -0.72055 -0.70737 -0.69991 -0.67625 -0.66312 -0.64943 -0.61977 -0.57800 -0.56505 -0.55490 -0.53293 -0.50670 -0.50102 -0.49094 -0.47584 -0.46350 -0.44219 -0.43919 -0.43587 -0.42687 -0.41827 -0.41674 -0.40847 -0.40603 -0.39937 -0.39274 -0.37350 -0.36092 -0.35810 -0.35634 -0.34646 -0.34611 -0.34025 -0.33418 -0.32513 -0.32342 -0.31794 -0.30397 -0.29899 -0.29435 -0.28217 -0.26529 -0.26138 -0.25591 -0.25286 -0.24617 -0.24282 -0.23945 -0.22385 -0.21598 -0.09003 -0.08135 -0.06636 -0.04290 -0.02194 -0.00526 0.01010 0.03641 0.06795 0.07335 0.07942 0.09071 0.09569 0.09701 0.10221 0.11007 0.11235 0.11424 0.11995 0.12317 0.13235 0.13747 0.13916 0.14242 0.14541 0.15420 0.16032 0.16644 0.17532 0.17888 0.17936 0.18609 0.19630 0.20098 0.20306 0.21131 0.22437 0.22979 0.23784 0.24010 0.24940 0.25273 0.25635 0.26272 0.26597 0.27295 0.27834 0.28783 0.29336 0.30445 0.30583 0.31258 0.31504 0.32747 0.33372 0.33611 0.34134 0.35341 0.35924 0.36760 0.37376 0.37942 0.38049 0.38334 0.39408 0.40166 0.40408 0.40997 0.41428 0.42320 0.43156 0.43414 0.44661 0.44696 0.45330 0.45591 0.46384 0.47565 0.49657 0.50397 0.51703 0.52324 0.53221 0.54648 0.56125 0.57133 0.57619 0.58072 0.59135 0.59669 0.61062 0.62951 0.63302 0.63962 0.65507 0.65714 0.68940 0.69903 0.71717 0.72895 0.74426 0.75224 0.77449 0.80111 0.81029 0.83331 0.84312 0.86198 0.87125 0.87936 0.88660 0.90691 0.92165 0.92721 0.93616 0.94162 0.96838 0.98010 0.98453 1.00925 1.01651 1.03278 1.04450 1.06445 1.06929 1.08495 1.09565 1.10841 1.12467 1.13603 1.14455 1.15604 1.17010 1.19865 1.20352 1.22174 1.23534 1.25583 1.31307 1.31699 1.33502 1.40359 1.44032 1.45801 1.47241 1.49203 1.59664 1.65775 1.78601 5.07181 5.09269 5.15952 7.41924 22.25421 22.37406 22.44396 22.50493 22.52747 22.57007 22.59816 22.60739 22.60935 22.61769 22.64496 22.65316 22.66342 22.68586 22.74471 31.49658 41.43303 41.44650 41.52867 41.54109 191.66430 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 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 0.923818 -0.285725 -0.530516 -0.539145 -0.243861 -0.536564 -0.195403 -0.127127 -0.159621 -0.030095 -0.527914 -0.525475 -0.502517 0.293007 0.008482 -0.764721 -0.243304 -0.268737 -0.204371 -0.203540 -0.217301 0.316289 0.254162 0.291644 0.260097 0.213546 0.258935 0.244408 0.232289 0.217364 0.244486 0.310317 0.255990 0.243762 0.245588 0.280186 0.290198 0.241734 0.241540 0.238094 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 S O O O O N C C C C C C C C C C C C C C C 0.923818 -0.285725 -0.530516 -0.539145 -0.243861 -0.226246 0.120886 0.127035 0.132022 0.230003 -0.055433 -0.048778 -0.040666 0.293007 0.008482 -0.019381 0.036882 0.021462 0.037362 0.038000 0.020793 0.00000 -7.24045519e-01 1.13222279e-01 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