Gaussian 09 GINC-KIMIK2029 CBGUSER 000235580 EM64L-G09RevD.01 17-Dec-2017 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 354.2935999999998 0 1 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7968.inp" -scrdir="/scratch/" chk=000235580.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 000235580 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 23 23 24 3 5 6 18 4 7 8 20 40 41 10 11 12 13 25 26 14 15 19 27 28 16 17 18 29 23 30 21 31 22 32 24 33 34 35 21 22 36 37 24 38 39 1.691 1.4379 1.4397 1.7199 1.6896 1.4422 1.4369 1.7125 0.9674 0.9681 1.4971 1.446 1.4973 1.5127 1.118 1.1139 1.4048 1.4142 1.527 1.114 1.1134 1.404 1.4033 1.3981 1.0952 1.3927 1.0916 1.3945 1.0915 1.3964 1.0907 1.3943 1.0954 1.098 1.0971 1.401 1.3997 1.0966 1.097 1.4018 1.0908 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 13 13 25 9 9 14 9 9 9 19 19 27 10 10 16 11 11 18 11 11 23 13 13 21 13 13 22 1 1 14 12 12 12 33 33 34 2 2 21 16 16 20 17 17 20 15 15 24 18 18 23 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 18 6 18 18 7 8 20 8 20 20 40 41 11 12 12 13 25 26 25 26 26 14 15 15 19 27 28 27 28 28 16 17 17 18 29 29 23 30 30 21 31 31 22 32 32 14 24 24 33 34 35 34 35 35 21 22 22 20 36 36 20 37 37 24 38 38 23 39 39 105.8731 103.5199 99.9007 120.8975 111.096 112.7184 103.2655 106.199 100.6356 120.7147 112.2636 111.1716 116.1888 116.0262 115.1825 112.5459 113.3653 110.098 107.9495 113.0616 108.37 111.3495 105.7635 123.7297 116.9331 119.2368 115.0636 107.4861 107.3821 109.9748 110.4339 106.0683 120.1399 119.9266 119.9162 119.8368 120.454 119.7063 120.1662 119.6679 120.1569 119.9948 119.6183 120.3787 119.9046 120.7886 119.3023 118.6435 120.406 120.9505 112.4151 111.8535 111.0057 107.27 107.0235 106.9716 119.8332 120.1514 120.0145 120.06 119.8195 120.1193 120.1091 119.5857 120.3049 120.4683 119.8788 119.6506 119.3377 120.7612 119.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 18 3 3 5 5 6 6 7 8 20 4 4 7 7 8 8 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 9 9 25 25 26 26 9 9 15 15 9 9 14 14 9 9 9 27 27 27 28 28 28 10 10 17 17 10 10 16 16 11 11 29 29 11 11 30 30 13 13 31 31 13 13 32 32 1 1 14 14 2 2 22 22 2 2 21 21 15 15 38 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 3 3 3 18 18 18 18 18 18 4 4 4 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 24 24 24 24 40 40 40 14 24 14 24 14 24 41 41 41 21 22 21 22 21 22 13 25 26 13 25 26 14 15 14 15 19 27 28 19 27 28 16 17 16 17 16 17 18 29 18 29 23 30 23 30 33 34 35 33 34 35 33 34 35 21 31 21 31 22 32 22 32 1 24 1 24 24 38 24 38 20 36 20 36 20 37 20 37 23 39 23 39 16 36 16 36 17 37 17 37 18 39 18 39 91.575 -36.5549 -152.9899 -90.8425 89.1294 20.5604 -159.4677 159.8671 -20.161 30.6213 -97.327 146.7462 90.7024 -88.9615 -160.0798 20.2562 -21.4535 158.8825 -66.4011 175.4808 58.8469 161.5542 43.4361 -73.1978 -18.4799 157.8416 113.1773 -70.5012 66.5107 -170.6206 -56.8738 -66.4286 56.4401 170.1869 -51.4498 130.0631 66.4087 -112.0783 -177.6693 3.8436 175.5492 -3.8251 -0.6924 179.9333 -176.1372 2.7746 0.3571 179.2689 -64.7046 56.0544 175.4529 173.767 -65.474 53.9244 57.043 177.802 -62.7995 -178.548 2.4918 -0.0608 -179.021 178.5529 -2.2217 0.0624 179.2878 -179.4938 0.5345 -0.1148 179.9135 0.1466 179.5953 -178.7599 0.6889 0.1851 179.7823 179.1373 -1.2654 -0.1886 -179.9907 -179.4256 0.7723 180.0 0.5767 -0.0288 -179.452 -179.9756 0.4283 -0.3112 -179.9072 179.9764 -0.223 0.313 -179.8864 -0.3126 179.1156 -179.7626 -0.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 14512 LenP2D= 44354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.02D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00151 0.00333 0.00422 0.00563 0.00630 0.00831 0.01413 0.01482 0.01592 0.01782 0.01887 0.01890 0.02001 0.02017 0.02023 0.02081 0.02107 0.02110 0.02124 0.02130 0.02142 0.02145 0.02169 0.02185 0.02204 0.02703 0.03125 0.04589 0.05265 0.05354 0.05508 0.05675 0.06449 0.09573 0.10633 0.10709 0.10899 0.12432 0.13161 0.13268 0.13342 0.13771 0.15567 0.15671 0.15809 0.15881 0.15983 0.15992 0.16002 0.16007 0.16035 0.16056 0.16129 0.16203 0.16268 0.16598 0.19001 0.19591 0.19711 0.21302 0.22024 0.22174 0.22834 0.22929 0.23360 0.23664 0.23934 0.24048 0.24618 0.24963 0.25042 0.25194 0.26089 0.27657 0.29948 0.31680 0.31884 0.32158 0.32275 0.32524 0.32816 0.33069 0.33319 0.34015 0.34022 0.34062 0.34072 0.34089 0.34258 0.34297 0.34430 0.34731 0.34764 0.34786 0.35304 0.36975 0.39767 0.41091 0.41696 0.42031 0.43547 0.44512 0.44719 0.45370 0.45699 0.46057 0.46243 0.46459 0.48772 0.51745 0.53814 0.53886 0.56542 0.99574 1.00735 1.01531 RFO step: Lambda=-5.76726175D-08. 1 2 3 0.00238898 0.00000144 0.00000000 0.00000069 0.00000003 0.00000003 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 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 3.51642 3.05952 3.05744 3.54568 3.50720 3.05833 3.05807 3.53573 1.89287 1.89288 2.77618 2.64579 2.79703 2.89719 2.09443 2.08977 2.70558 2.70969 2.92227 2.08828 2.09022 2.67740 2.68055 2.64171 2.06749 2.65961 2.06530 2.66781 2.06800 2.66557 2.07209 2.64849 2.08844 2.08587 2.08879 2.65096 2.65238 2.06797 2.06798 2.67367 2.06932 2.06451 1.89232 1.88601 1.67605 2.10124 1.92243 1.93658 1.89652 1.89568 1.67214 2.10391 1.92062 1.92517 1.87057 1.87854 2.13173 2.02185 2.12532 2.00607 1.89444 1.91166 1.89542 1.91023 1.83844 2.11363 2.12274 2.04670 1.98829 1.90506 1.87344 1.92853 1.91270 1.84997 2.11370 2.08353 2.08591 2.06500 2.13970 2.07746 2.12328 2.09529 2.06458 2.10666 2.08777 2.08874 2.11028 2.09261 2.08029 2.03097 2.05535 2.19644 1.93842 1.94780 1.92396 1.88033 1.88123 1.88990 2.06183 2.05785 2.16316 2.05195 2.12395 2.10720 2.04836 2.12792 2.10667 2.12162 2.07833 2.08310 2.01304 2.12700 2.14303 1.24919 -1.05514 -3.05142 -1.63818 1.53305 0.31944 -2.79252 2.69057 -0.42139 1.20095 -1.11733 -3.10215 1.57806 -1.59067 -2.74509 0.36936 -0.38224 2.73222 -1.78596 2.37136 0.37266 1.45336 -0.67250 -2.67120 0.25521 -2.90293 -2.98986 0.13518 1.52487 -2.59368 -0.59600 -1.51938 0.64526 2.64293 0.44592 -2.70602 2.57125 -0.58069 -1.71347 1.41778 -3.13983 0.05099 0.01762 -3.07475 -3.12487 0.02555 0.00078 -3.13199 -1.03026 1.06826 -3.11410 3.10100 -1.08367 1.01716 1.06870 -3.11597 -1.01514 3.12332 -0.02391 -0.00792 3.12804 -3.12300 0.02067 0.00842 -3.13110 -3.12982 -0.02057 -0.03565 3.07359 -0.01864 3.14039 3.11428 -0.00988 0.00534 3.13291 -3.13061 -0.00304 -0.00628 -3.12488 3.13325 0.01466 3.11215 -0.01332 0.00331 -3.12216 3.10931 -0.01840 -0.00338 -3.13109 -3.10891 0.00998 0.00384 3.12273 0.01640 -3.14148 3.14051 -0.01737 0.00004 0.00001 -0.00001 -0.00003 0.00010 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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0.00004 0.00010 -0.00002 -0.00008 0.00002 -0.00004 -0.00018 -0.00015 -0.00010 -0.00007 0.00015 0.00009 0.00008 0.00002 -0.00003 0.00003 -0.00006 0.00001 0.00026 0.00003 -0.00004 -0.00012 0.00048 -0.00005 -0.00002 -0.00008 0.00000 0.00001 -0.00005 0.00007 0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00009 -0.00004 -0.00001 0.00008 -0.00004 0.00010 -0.00016 -0.00007 0.00021 -0.00006 -0.00007 -0.00014 -0.00020 0.00026 -0.00003 0.00012 -0.00011 -0.00005 -0.00001 0.00005 -0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00007 0.00013 -0.00005 0.00002 0.00017 -0.00013 -0.00004 -0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00017 -0.00017 0.00004 -0.00007 0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00009 0.00004 0.00004 0.00000 -0.00001 -0.00006 0.00008 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00023 -0.00021 -0.00026 -0.00037 -0.00032 -0.00038 -0.00034 -0.00038 -0.00033 -0.00192 -0.00188 -0.00177 0.00118 0.00131 0.00112 0.00124 0.00116 0.00128 0.00208 0.00208 0.00220 0.00171 0.00172 0.00184 -0.00020 0.00002 0.00020 0.00042 -0.00011 0.00004 0.00003 -0.00047 -0.00031 -0.00032 -0.00188 -0.00176 -0.00194 -0.00183 -0.00195 -0.00183 0.00029 0.00028 0.00008 0.00007 -0.00031 -0.00027 -0.00010 -0.00006 -0.00139 -0.00139 -0.00143 -0.00148 -0.00147 -0.00151 -0.00155 -0.00154 -0.00158 0.00016 0.00015 0.00005 0.00004 -0.00025 -0.00021 -0.00013 -0.00009 0.00001 -0.00004 0.00002 -0.00003 0.00007 0.00005 0.00003 0.00001 0.00009 0.00002 0.00010 0.00003 0.00007 0.00013 0.00003 0.00009 -0.00004 -0.00008 0.00001 -0.00003 -0.00002 0.00005 -0.00016 -0.00008 -0.00006 -0.00011 0.00008 0.00002 -0.00003 0.00002 0.00000 0.00004 3.51668 3.05955 3.05740 3.54556 3.50768 3.05828 3.05805 3.53565 1.89286 1.89289 2.77613 2.64586 2.79705 2.89720 2.09439 2.08981 2.70559 2.70967 2.92224 2.08831 2.09021 2.67735 2.68060 2.64169 2.06749 2.65960 2.06530 2.66785 2.06799 2.66553 2.07209 2.64849 2.08843 2.08586 2.08879 2.65092 2.65240 2.06797 2.06798 2.67365 2.06932 2.06451 1.89235 1.88604 1.67597 2.10120 1.92242 1.93666 1.89648 1.89578 1.67198 2.10384 1.92083 1.92511 1.87050 1.87840 2.13153 2.02211 2.12529 2.00619 1.89433 1.91161 1.89542 1.91029 1.83841 2.11359 2.12275 2.04674 1.98825 1.90507 1.87337 1.92866 1.91265 1.84999 2.11387 2.08340 2.08587 2.06499 2.13966 2.07752 2.12325 2.09528 2.06462 2.10667 2.08794 2.08857 2.11033 2.09254 2.08032 2.03096 2.05539 2.19640 1.93844 1.94771 1.92400 1.88037 1.88122 1.88990 2.06177 2.05793 2.16315 2.05197 2.12392 2.10721 2.04835 2.12791 2.10670 2.12161 2.07836 2.08309 2.01308 2.12700 2.14298 1.24896 -1.05534 -3.05168 -1.63855 1.53272 0.31905 -2.79286 2.69019 -0.42172 1.19903 -1.11920 -3.10391 1.57924 -1.58936 -2.74398 0.37061 -0.38108 2.73350 -1.78389 2.37344 0.37486 1.45507 -0.67079 -2.66936 0.25501 -2.90291 -2.98966 0.13560 1.52476 -2.59364 -0.59597 -1.51985 0.64494 2.64261 0.44404 -2.70778 2.56931 -0.58251 -1.71542 1.41595 -3.13954 0.05127 0.01771 -3.07468 -3.12518 0.02528 0.00068 -3.13204 -1.03165 1.06687 -3.11553 3.09952 -1.08514 1.01564 1.06715 -3.11752 -1.01673 3.12348 -0.02376 -0.00787 3.12807 -3.12324 0.02046 0.00829 -3.13119 -3.12980 -0.02061 -0.03563 3.07356 -0.01856 3.14044 3.11431 -0.00987 0.00543 3.13292 -3.13051 -0.00302 -0.00621 -3.12475 3.13329 0.01475 3.11211 -0.01340 0.00332 -3.12219 3.10929 -0.01835 -0.00353 -3.13117 -3.10897 0.00987 0.00391 3.12275 0.01637 -3.14147 3.14051 -0.01733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000011 0.009407 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362446e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 22 23 23 24 3 5 6 18 4 7 8 20 40 41 10 11 12 13 25 26 14 15 19 27 28 16 17 18 29 23 30 21 31 22 32 24 33 34 35 21 22 36 37 24 38 39 1.8608 1.619 1.6179 1.8763 1.8559 1.6184 1.6183 1.871 1.0017 1.0017 1.4691 1.4001 1.4801 1.5331 1.1083 1.1059 1.4317 1.4339 1.5464 1.1051 1.1061 1.4168 1.4185 1.3979 1.0941 1.4074 1.0929 1.4117 1.0943 1.4106 1.0965 1.4015 1.1052 1.1038 1.1053 1.4028 1.4036 1.0943 1.0943 1.4148 1.095 1.0925 -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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 13 13 25 9 9 14 9 9 9 19 19 27 10 10 16 11 11 18 11 11 23 13 13 21 13 13 22 1 1 14 12 12 12 33 33 34 2 2 21 16 16 20 17 17 20 15 15 24 18 18 23 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 18 6 18 18 7 8 20 8 20 20 40 41 11 12 12 13 25 26 25 26 26 14 15 15 19 27 28 27 28 28 16 17 17 18 29 29 23 30 30 21 31 31 22 32 32 14 24 24 33 34 35 34 35 35 21 22 22 20 36 36 20 37 37 24 38 38 23 39 39 108.4221 108.0606 96.0308 120.3922 110.1469 110.958 108.6626 108.6143 95.8065 120.545 110.0433 110.3041 107.1757 107.6322 122.1391 115.8435 121.772 114.9391 108.5435 109.5302 108.5998 109.4484 105.335 121.1022 121.6242 117.2672 113.9206 109.1518 107.3404 110.4968 109.5896 105.9955 121.1059 119.3774 119.5141 118.3155 122.5959 119.0297 121.655 120.0515 118.2916 120.7029 119.6203 119.676 120.9104 119.8977 119.1919 116.3658 117.7628 125.8468 111.063 111.6009 110.2346 107.7348 107.7863 108.2835 118.1341 117.9061 123.94 117.5682 121.6932 120.7337 117.3625 121.9209 120.7034 121.5601 119.0798 119.3526 115.3387 121.8682 122.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 18 3 3 5 5 6 6 7 8 20 4 4 7 7 8 8 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 9 9 25 25 26 26 9 9 15 15 9 9 14 14 9 9 9 27 27 27 28 28 28 10 10 17 17 10 10 16 16 11 11 29 29 11 11 30 30 13 13 31 31 13 13 32 32 1 1 14 14 2 2 22 22 2 2 21 21 15 15 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 3 3 3 18 18 18 18 18 18 4 4 4 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 24 24 24 40 40 40 14 24 14 24 14 24 41 41 41 21 22 21 22 21 22 13 25 26 13 25 26 14 15 14 15 19 27 28 19 27 28 16 17 16 17 16 17 18 29 18 29 23 30 23 30 33 34 35 33 34 35 33 34 35 21 31 21 31 22 32 22 32 1 24 1 24 24 38 24 38 20 36 20 36 20 37 20 37 23 39 23 39 16 36 16 36 17 37 17 37 18 39 18 71.5732 -60.4548 -174.8335 -93.8607 87.8371 18.3024 -159.9998 154.1582 -24.144 68.8092 -64.0181 -177.7399 90.4161 -91.1387 -157.2823 21.1629 -21.9005 156.5448 -102.3282 135.8687 21.3521 83.2714 -38.5317 -153.0483 14.6226 -166.3258 -171.3064 7.7452 87.3685 -148.6068 -34.1482 -87.0543 36.9704 151.429 25.5491 -155.0435 147.3217 -33.2709 -98.1747 81.2328 -179.8989 2.9214 1.0097 -176.1701 -179.0417 1.464 0.0447 -179.4496 -59.0294 61.2068 -178.4246 177.6741 -62.0898 58.2788 61.2318 -178.532 -58.1635 178.953 -1.37 -0.4537 179.2233 -178.9345 1.1843 0.4825 -179.3987 -179.3252 -1.1787 -2.0425 176.104 -1.0679 179.931 178.435 -0.5661 0.306 179.5025 -179.3708 -0.1743 -0.3598 -179.0423 179.5222 0.8397 178.313 -0.763 0.1897 -178.8863 178.1503 -1.0543 -0.1935 -179.3982 -178.1275 0.5719 0.2198 178.9192 0.9396 -179.9938 179.9381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2935999999998 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.397121 0.000000 1.690961 8.964733 0.000000 6.781086 1.689560 8.443200 0.000000 1.437935 6.768505 2.501414 6.378563 0.000000 1.439662 7.795706 2.463782 6.890039 2.503264 0.000000 7.713557 1.442220 9.251555 2.460262 6.876128 8.099909 0.000000 8.574956 1.436908 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1.407405 5.712391 7.293894 2.379770 4.817559 8.110990 6.945216 8.308897 0.000000 2.816840 9.724849 3.494693 9.726939 4.113296 3.171721 10.985911 9.847596 4.300629 5.237087 2.900571 5.228892 6.064167 2.492628 2.463129 5.819172 7.399303 1.401518 5.824206 8.125057 6.976422 8.354181 1.414846 0.000000 6.422271 6.616297 6.627167 7.222070 6.110567 7.898186 7.091053 7.449645 2.102912 1.108323 3.299125 2.602624 2.159350 3.889536 4.443934 3.402530 2.670085 5.244174 2.996871 4.783713 4.576753 4.056353 5.688039 6.067393 0.000000 4.777816 6.634877 5.003867 6.818105 4.397645 6.315495 7.379226 7.459044 2.113615 1.105857 2.620143 3.392057 2.168501 2.555979 3.995260 3.138933 2.994609 3.871423 4.038679 4.790800 4.382620 4.279706 4.947637 4.939966 1.760560 0.000000 6.705055 7.640541 7.410795 8.577240 6.961674 7.660993 8.489825 7.715723 2.117823 3.370434 2.678958 1.105071 3.971133 4.038868 2.661671 3.939562 5.147858 4.954999 2.193008 6.015114 5.092282 6.086306 3.977465 5.012984 3.657811 4.210608 0.000000 7.270948 6.591874 7.886677 7.652964 7.177684 8.462021 7.195505 6.927184 2.095262 2.560418 3.350547 1.106097 2.918508 4.503462 3.953552 3.304268 3.774562 5.725252 2.182149 4.934295 4.364280 4.735276 5.342615 6.148617 2.508695 3.627784 1.765865 0.000000 2.855902 6.921040 3.607603 6.797529 2.573774 4.330741 8.020876 7.469152 2.758833 2.660136 2.221382 4.225321 3.163490 1.094071 3.462729 3.267020 4.277748 2.153035 5.152278 5.228392 4.416906 5.217686 3.920438 3.454643 3.659793 2.061661 4.604751 4.685144 0.000000 5.720688 9.182237 6.215788 9.817107 6.448009 6.479602 10.176514 9.267723 2.726616 4.172394 2.195474 2.595448 5.168828 3.446268 1.092912 5.146672 6.481138 3.844571 2.914590 7.485402 6.432902 7.554927 2.152512 3.436019 4.598688 4.557907 2.123448 3.646656 4.389278 0.000000 5.177623 4.990721 6.398354 5.503656 4.732834 6.218187 6.207641 5.138690 2.599594 2.773511 2.904217 3.340180 2.176602 3.084944 3.902121 1.094337 3.440093 4.143299 4.832564 3.404337 2.172642 3.935472 4.784285 4.932834 3.735124 3.298354 3.386276 3.274330 2.935622 4.353113 0.000000 7.458258 4.983597 7.817354 5.505305 6.613690 8.972967 5.117772 6.204568 4.122851 2.744429 5.231476 4.647708 2.182886 5.388321 6.551736 3.443749 1.096503 6.750209 5.287688 3.401048 3.933020 2.168120 7.709150 7.837612 2.467976 3.054800 5.567586 4.082951 4.708141 6.821610 4.346705 0.000000 7.596580 8.617857 7.607156 9.465327 7.754950 8.897948 9.045443 9.215377 2.815792 3.129371 3.791644 2.200259 4.316738 4.929459 4.195843 5.213713 4.956111 6.028221 1.105155 6.843538 6.450790 6.242303 5.497980 6.342895 2.469411 3.736030 3.114442 2.543956 5.214991 3.812200 5.181556 4.717222 0.000000 7.057451 9.469718 7.107288 10.251568 7.562134 8.139273 10.131559 9.847647 2.839636 3.832442 3.213437 2.206007 5.106278 4.511218 2.999047 5.657614 6.087548 5.299999 1.103793 7.683276 6.986447 7.342911 4.171281 5.241323 3.641173 4.312478 2.569896 3.110705 5.149757 2.379117 5.270300 6.065822 1.784067 0.000000 8.416447 9.068969 8.652618 10.137303 8.708944 9.525343 9.549697 9.388983 3.479462 4.258838 4.324704 2.189862 5.180514 5.695251 4.272918 5.719042 5.949754 6.664915 1.105338 7.415103 6.862334 7.058270 5.566941 6.691867 3.842259 5.059260 2.525943 2.511827 6.178745 3.495341 5.504819 5.928012 1.785900 1.790432 0.000000 6.847194 2.931539 8.269077 3.573708 5.971755 7.711192 4.417278 2.705416 5.000030 4.761345 5.425985 5.492729 3.458923 5.382088 6.375155 2.194053 3.930568 6.288852 6.994701 2.175897 1.094323 3.459802 7.141852 7.143670 5.540102 5.256518 5.494435 5.029223 4.951233 6.763350 2.528551 5.027022 7.256718 7.609079 7.487846 0.000000 8.704703 2.926128 9.413582 3.587043 7.555618 10.069531 2.682841 4.409812 5.934125 4.743044 6.954332 6.368520 3.462825 6.964313 8.265221 3.935116 2.195357 8.244904 7.311098 2.176260 3.459436 1.094326 9.355983 9.388488 4.775173 5.107526 7.047005 5.584239 6.172083 8.560211 5.029380 2.524183 6.927232 8.175437 7.797738 4.348196 0.000000 4.988008 10.667895 5.473442 11.001429 6.207458 5.182448 11.862636 10.635832 4.635138 5.942795 3.462579 4.960925 6.887332 3.924335 2.162866 6.646723 8.271394 3.382779 5.273681 9.050427 7.850733 9.281369 1.095037 2.172507 6.571078 5.971136 4.447197 5.987952 5.015358 2.457644 5.682015 8.679957 6.052732 4.517126 5.874649 7.983954 10.333165 0.000000 2.944914 10.577958 3.543660 10.474621 4.443708 2.752238 11.891301 10.645905 5.392815 6.298827 3.992760 6.299379 7.088954 3.474222 3.465403 6.783331 8.409724 2.185081 6.850044 9.041788 7.870313 9.323533 2.206661 1.092492 7.134368 5.938878 6.028838 7.226381 4.336107 4.350262 5.880116 8.857414 7.378278 6.200770 7.690634 7.957145 10.354805 2.543515 0.000000 2.359400 10.697662 1.001662 10.010997 3.076604 2.982645 11.820053 11.274368 6.723211 6.726938 5.705914 8.098504 7.429976 4.449344 6.171394 7.567075 8.281822 3.673462 8.555764 9.224017 8.509689 9.157746 5.615226 4.363123 7.451337 5.782842 8.380457 8.808315 4.385397 7.208799 7.167837 8.455054 8.539110 8.092614 9.631702 8.867997 9.941680 6.366323 4.256692 0.000000 9.317551 2.360940 10.535474 1.001669 7.894408 10.215128 3.061309 3.023387 8.511157 7.661302 9.022605 9.192294 6.197674 8.587146 10.225012 5.651770 5.669502 9.453629 10.519134 3.666522 4.401683 4.427180 10.928618 10.605298 8.210071 7.817465 9.487037 8.574836 7.744733 10.747658 6.410193 6.435913 10.437202 11.223849 11.068665 4.311661 4.360089 11.888979 11.317381 10.819083 0.000000 0.2770172 0.0933596 0.0772759 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= 273 274 275 275 275 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 13877 LenP2D= 41934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.06D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1880.99380694161 -1881.34694411404 -0.353137172430 -1881.70700530870 -0.360061194658 -1879.49385521870 2.213150089998 -1881.75611837366 -2.262263154957 -1881.95201445614 -0.195896082482 -1881.99424681706 -0.042232360916 -1882.00268979374 -0.008442976686 -1882.00318066809 -0.000490874344 -1882.00319221364 -0.000011545556 -1882.00320426429 -0.000012050649 -1882.00309395228 0.000110312008 -1882.00309449748 -0.000000545191 -1882.00309451176 -0.000000014286 -1882.00309507526 -0.000000563503 -1882.00309510456 -0.000000029290 -1882.00309510678 -0.000000002227 -1882.00309510715 -0.000000000364 -1882.00309510716 -0.000000000017 -1882.00309510717 -0.000000000010 -1882.00309511 20 1.878217955049e+03 -9.360949744639e+03 3.134357645412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55252842e+00 2.19541091e+00 -3.71999397e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 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 0.070873644 0.077675520 -0.025831776 0.100005069 -0.019337896 -0.026390873 0.047098231 0.041071626 0.012870581 0.044420252 -0.017360722 -0.042346034 -0.123188317 0.018779558 0.149421442 0.001809573 -0.166397561 -0.105572556 -0.065598140 -0.085159430 0.162418507 -0.120843537 0.105171919 -0.110265215 0.005263122 -0.003637364 0.015236128 0.002615153 0.007390988 -0.003129413 -0.010907293 0.014390681 -0.005067349 -0.005422566 0.010193242 -0.014796907 0.008323243 0.003114849 0.007813860 -0.005709776 0.003246257 0.012304772 0.002160363 0.004408152 -0.000290841 0.001460943 0.003668366 -0.002647045 -0.000503454 -0.000546223 0.001666735 -0.004423365 0.048742209 -0.033238536 0.005032623 -0.001643499 0.003958627 0.052666131 0.033495513 0.011296381 -0.009361388 0.003853863 -0.014181974 -0.005886791 -0.015015753 0.010231675 0.003605753 -0.000559746 -0.007245016 0.008090538 -0.015470213 -0.007137425 0.004574930 -0.004216421 -0.004056448 -0.001938170 -0.000533843 -0.000359391 -0.001522934 -0.000505904 0.005187740 0.002069567 -0.003557079 -0.000627386 0.001027890 -0.001978937 -0.001311087 -0.001746508 0.001870266 -0.000621489 0.000872347 0.001141691 -0.001023872 0.001857491 -0.000302781 0.002311087 -0.003384553 0.000480492 0.005578395 0.001857117 -0.004216389 -0.001933688 0.002361611 0.004868282 -0.001201411 -0.000869788 -0.001141666 0.001095227 -0.001026827 0.000302473 -0.001474148 0.000451420 -0.000687185 -0.002354961 -0.000656198 -0.001281083 0.001195152 0.007409794 -0.021963302 0.005314859 -0.012917200 -0.018352953 0.005203672 0.166397561 0.039797895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1882.16475022090 -1882.16480633537 -0.000056114471 -1882.16480126290 0.000005072468 -1882.16480715494 -0.000005892039 -1882.16485234169 -0.000045186749 -1882.16485189112 0.000000450573 -1882.16485244526 -0.000000554142 -1882.16485253857 -0.000000093303 -1882.16485277190 -0.000000233339 -1882.16485277789 -0.000000005981 -1882.16485277835 -0.000000000465 -1882.16485277848 -0.000000000133 -1882.16485277841 0.000000000073 -1882.16485278 13 1.874982502763e+03 -9.051323525046e+03 2.982100978077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.326245 -88.320684 -18.807837 -18.803408 -18.789892 -18.789754 -18.785683 -18.785462 -14.052313 -9.984796 -9.980064 -9.974285 -9.972161 -9.961568 -9.957620 -9.954184 -9.952980 -9.947096 -9.943896 -9.940089 -9.938063 -9.934448 -9.932965 -9.913940 -7.916767 -7.911258 -5.936335 -5.935484 -5.933875 -5.930873 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0.188856 0.195797 0.203580 0.216517 0.222995 0.225314 0.238188 0.245739 0.254802 0.266878 0.267789 0.270232 0.274401 0.284030 0.292334 0.298519 0.300788 0.315825 0.323809 0.325756 0.327124 0.333469 0.337344 0.347646 0.350457 0.357723 0.363102 0.366714 0.371621 0.373884 0.379554 0.386094 0.391102 0.393876 0.398677 0.408143 0.415993 0.421889 0.427293 0.434049 0.439611 0.446593 0.457665 0.469540 0.477610 0.488381 0.494407 0.506427 0.513444 0.522973 0.530956 0.541554 0.554470 0.565695 0.585560 0.588580 0.592230 0.592870 0.593503 0.598224 0.603719 0.611725 0.618277 0.620638 0.632918 0.651344 0.673229 0.687008 0.688453 0.700537 0.712642 0.721515 0.727934 0.751589 0.758255 0.761996 0.782236 0.784653 0.790091 0.792411 0.799803 0.808873 0.815781 0.824741 0.843718 0.861226 0.865851 0.873033 0.883871 0.907296 0.926811 0.940616 0.942142 0.959566 0.964445 0.978974 0.987824 1.000219 1.009942 1.014541 1.020835 1.043515 1.057153 1.064016 1.085526 1.088108 1.115888 1.119184 1.153619 1.173417 1.191285 1.216930 1.238384 1.281375 1.292008 1.314515 1.327262 1.351700 1.379308 1.386866 1.448222 1.453344 1.470211 1.545790 1.585994 1.600941 5.002345 5.008662 5.042757 5.049843 5.074013 5.084659 7.297665 7.321519 22.260374 22.278512 22.494701 22.504077 22.527541 22.537689 22.552349 22.579913 22.605921 22.624391 22.637405 22.683266 22.692834 22.747674 22.758169 31.539699 41.348662 41.352841 41.402623 41.408008 41.442726 41.449016 191.528869 191.555743 121.098368 121.098323 29.119262 29.119380 29.118402 29.118397 29.118426 29.118387 22.046774 15.957098 15.952936 15.952587 15.956856 15.958867 15.955413 15.954424 15.954334 15.954630 15.954289 15.953048 15.955558 15.954538 15.954498 15.956971 18.407946 18.407884 17.470646 17.476481 17.477135 17.470491 17.476466 17.477093 2.581889 2.582335 2.777575 2.776266 2.868942 1.821183 2.839175 1.540554 1.578524 1.699793 1.779930 1.586359 1.631099 1.755084 1.957296 2.415602 2.115507 1.504079 1.466403 1.682264 1.709041 1.669740 1.284016 1.487852 2.157423 1.816234 1.740707 1.354910 1.620280 1.768942 1.612750 1.296743 1.808860 1.279308 1.808078 1.664860 1.587164 1.906620 1.383889 1.305025 1.950200 1.931079 1.462788 1.179228 1.298013 1.564405 1.328282 1.366866 1.416939 1.212967 1.410191 2.181789 2.160730 2.172758 2.176413 1.896118 1.410205 1.785351 2.126002 1.781445 2.309885 1.642431 2.476777 2.473043 1.609132 3.279512 3.296534 2.140886 2.180653 1.447253 1.659462 2.651557 2.475354 2.847423 2.862459 3.024113 3.018434 1.440818 1.461911 1.263870 1.772181 1.583784 1.548195 1.349031 1.131612 1.380637 1.317951 1.365236 1.213577 1.430967 1.311542 1.245899 1.437466 1.202940 1.368580 1.257922 1.410844 1.656765 1.288580 1.119734 1.168755 1.141820 1.333607 1.483341 1.369812 1.391357 1.511506 1.618921 1.574420 1.400005 1.460406 1.330214 1.464496 1.732074 1.814729 1.539697 1.516782 1.513104 1.642803 1.899565 1.655555 1.925107 1.744915 1.605883 2.131044 1.826819 2.022157 2.149802 1.956368 2.205968 2.179956 2.003561 2.174814 2.244519 2.048048 1.924940 1.850017 2.051081 2.149125 2.383492 2.293557 2.039817 2.251630 1.922825 2.092387 2.031961 2.083827 2.404753 2.530666 2.411126 2.532693 2.219209 2.335056 2.294686 2.784980 3.182013 2.498612 2.856055 2.615683 2.631655 2.530035 2.509444 2.184375 2.239797 2.093568 2.178163 2.493829 2.661750 2.545568 2.447918 2.514650 2.676942 2.669659 2.389118 2.491469 2.489790 2.653960 2.637244 2.586062 2.599883 2.490370 2.671726 2.895538 2.530390 2.496802 2.938761 2.916128 2.954143 2.916476 2.760976 2.950020 3.049252 2.968486 3.082301 3.020581 2.917142 2.916328 2.947333 2.894200 2.981285 3.066494 2.806230 2.954244 2.929517 2.623390 2.650087 2.738679 3.059297 2.852659 2.609578 2.658968 2.670950 2.842531 4.043623 4.583794 3.448836 2.970836 3.513946 4.606290 4.326799 3.047434 2.973269 3.088806 4.218050 4.727852 4.696546 13.806327 13.805634 13.877667 13.880126 13.877802 13.877491 29.708604 29.718178 57.407693 57.407732 57.409511 57.408650 57.407018 57.407846 57.407236 57.402298 57.384108 57.392143 57.389152 57.397575 57.400001 57.384307 57.385240 80.070246 105.861224 105.861123 105.855852 105.855570 105.853077 105.852741 495.316214 495.341556 1.874982502763D+03 PT16555.300S 2017-12-17T09:10:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O 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 1.135551 1.153189 -0.630700 -0.626181 -0.529326 -0.545414 -0.552909 -0.521676 -0.205107 -0.599844 0.545996 -0.393976 0.548763 -0.319173 -0.399305 -0.347754 -0.424577 -0.108289 -0.689080 -0.129496 -0.220439 -0.230047 -0.188162 -0.274214 0.241006 0.217770 0.226126 0.222195 0.272892 0.258408 0.266063 0.259672 0.230429 0.242450 0.231397 0.276945 0.279133 0.244532 0.278400 0.401608 0.403144 0.00000 -18.78975 -18.78568 -18.78546 -14.05231 -9.98480 -9.98006 -9.97429 -9.97216 -9.96157 -9.95762 -9.95418 -9.95298 -9.94710 -9.94390 -9.94009 -9.93806 -9.93445 -9.93296 -9.91394 -7.91677 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0.24574 0.25480 0.26688 0.26779 0.27023 0.27440 0.28403 0.29233 0.29852 0.30079 0.31582 0.32381 0.32576 0.32712 0.33347 0.33734 0.34765 0.35046 0.35772 0.36310 0.36671 0.37162 0.37388 0.37955 0.38609 0.39110 0.39388 0.39868 0.40814 0.41599 0.42189 0.42729 0.43405 0.43961 0.44659 0.45766 0.46954 0.47761 0.48838 0.49441 0.50643 0.51344 0.52297 0.53096 0.54155 0.55447 0.56570 0.58556 0.58858 0.59223 0.59287 0.59350 0.59822 0.60372 0.61173 0.61828 0.62064 0.63292 0.65134 0.67323 0.68701 0.68845 0.70054 0.71264 0.72151 0.72793 0.75159 0.75825 0.76200 0.78224 0.78465 0.79009 0.79241 0.79980 0.80887 0.81578 0.82474 0.84372 0.86123 0.86585 0.87303 0.88387 0.90730 0.92681 0.94062 0.94214 0.95957 0.96445 0.97897 0.98782 1.00022 1.00994 1.01454 1.02083 1.04352 1.05715 1.06402 1.08553 1.08811 1.11589 1.11918 1.15362 1.17342 1.19128 1.21693 1.23838 1.28138 1.29201 1.31451 1.32726 1.35170 1.37931 1.38687 1.44822 1.45334 1.47021 1.54579 1.58599 1.60094 5.00234 5.00866 5.04276 5.04984 5.07401 5.08466 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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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22731 0.97833 1.00455 1.16307 0.55315 1.79566 1.79849 1.79561 0.20888 0.20878 0.20929 0.68471 0.72009 0.67946 0.35894 0.49724 0.39790 0.74108 1.22732 0.97820 1.00470 1.16419 0.54083 1.79825 1.79502 1.79655 0.20873 0.21033 0.20779 0.71789 0.66020 0.70817 0.48093 0.48844 0.27744 1.13266 0.85919 0.96509 0.96008 1.15238 1.07296 1.11076 0.48378 0.38250 0.44997 1.13266 0.85919 0.96560 0.95945 1.09657 0.94158 1.29818 0.40625 0.34347 0.56082 1.13288 0.85886 0.98396 1.01242 0.87450 1.23247 1.14974 0.30810 0.49426 0.45980 1.13289 0.85885 0.98430 1.01278 1.15885 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-0.000006707 -0.000001757 -0.000008500 0.000004002 -0.000006330 0.000013765 -0.000014346 0.000001360 0.000000969 -0.000004655 0.000001535 0.000005440 -0.000018275 -0.000008203 -0.000011084 0.000008584 -0.000007233 -0.000000757 -0.000001528 0.000006740 0.000000613 -0.000002736 -0.000000562 0.000002871 0.000002882 0.000001028 -0.000000761 0.000000447 0.000000293 0.000000571 -0.000001816 0.000000415 -0.000000065 -0.000001724 -0.000000814 -0.000001304 0.000000627 0.000000543 -0.000002895 -0.000004107 0.000001433 -0.000004345 -0.000003107 0.000003499 0.000003137 354.2935999999998 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000235580 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H17NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2935999999998 0 1 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9401.inp" -scrdir="/scratch/" chk=000235580-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 000235580 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 32 32 16 16 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 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000052 0.093645 0.026944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2312.0752720807 290 668 290 97 97 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 41 41 41 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 0 354.2935999999998 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.018844 0.000000 1.860808 10.210677 0.000000 8.502324 1.855930 9.681904 0.000000 1.619026 7.817362 2.826298 7.104835 0.000000 1.617927 10.052682 2.819050 9.479556 2.808807 0.000000 10.298545 1.618396 11.332273 2.825947 9.070122 11.439029 0.000000 9.366604 1.618262 10.758557 2.824992 8.291156 10.204043 2.810693 0.000000 5.255739 6.951060 5.793691 7.534196 5.299805 6.513263 7.812150 7.385743 0.000000 5.478659 6.188120 5.898812 6.663535 5.137728 6.922632 6.898525 6.916153 1.469091 0.000000 4.137903 7.702392 4.743393 8.063378 4.511587 5.273098 8.740495 8.021029 1.400094 2.511354 0.000000 6.610581 7.352659 7.140935 8.246176 6.736624 7.754380 8.079929 7.656978 1.480124 2.498947 2.516613 0.000000 5.957735 4.655156 6.694017 5.208803 5.272119 7.334627 5.418777 5.425769 2.531421 1.533126 3.496215 3.300732 0.000000 2.793634 7.619503 3.543375 7.645837 3.097688 4.088841 8.753086 8.013505 2.465988 2.938117 1.431732 3.828410 3.696611 0.000000 4.628093 8.848321 5.185839 9.291337 5.385894 5.427870 9.925815 8.989088 2.474207 3.820358 1.433904 2.936316 4.807804 2.446841 0.000000 5.749495 4.129229 6.847729 4.707220 5.053488 6.920814 5.237242 4.539485 2.941213 2.569479 3.578447 3.645292 1.416819 3.694804 4.740463 0.000000 7.020749 4.124867 7.632229 4.709456 6.128945 8.454358 4.525154 5.236784 3.794951 2.548773 4.843159 4.375948 1.418489 4.963538 6.169071 2.449414 0.000000 1.876294 8.684922 2.777900 8.561161 2.869548 2.882676 9.918484 8.959643 3.720732 4.328969 2.429562 4.942428 5.053484 1.397932 2.752177 4.884456 6.312556 0.000000 7.398269 8.656355 7.583748 9.558681 7.682460 8.568091 9.222570 9.066260 2.537373 3.335220 3.366361 1.546401 4.444958 4.686215 3.489643 5.064150 5.311362 5.689423 0.000000 7.579812 1.871027 8.652951 2.765473 6.499686 8.750096 2.862791 2.867200 5.128079 4.317421 5.930436 5.623371 2.784512 5.908272 7.135864 2.407084 2.404091 7.072694 6.906474 0.000000 6.646872 2.818505 7.883288 3.517478 5.733735 7.706447 4.103952 3.150064 4.337314 3.868582 4.948316 4.887119 2.458240 4.945433 6.049266 1.411747 2.836530 6.022980 6.318193 1.402826 0.000000 7.784458 2.815842 8.580720 3.523319 6.711177 9.123202 3.136121 4.103749 4.963206 3.855467 5.938034 5.460542 2.461192 5.963964 7.235818 2.841176 1.410560 7.242075 6.520527 1.403580 2.477219 0.000000 4.115383 9.759612 4.681318 10.026222 5.223756 4.562336 10.948543 9.822264 3.763148 4.984793 2.480941 4.341212 5.915681 2.829434 1.407405 5.712390 7.293893 2.379770 4.817559 8.110990 6.945216 8.308897 0.000000 2.816839 9.724849 3.494693 9.726939 4.113295 3.171721 10.985910 9.847596 4.300629 5.237088 2.900571 5.228892 6.064167 2.492628 2.463129 5.819172 7.399303 1.401519 5.824206 8.125057 6.976423 8.354181 1.414846 0.000000 6.422271 6.616296 6.627167 7.222070 6.110567 7.898186 7.091051 7.449644 2.102912 1.108322 3.299124 2.602623 2.159349 3.889536 4.443934 3.402529 2.670084 5.244173 2.996872 4.783712 4.576753 4.056353 5.688039 6.067393 0.000000 4.777816 6.634876 5.003867 6.818104 4.397645 6.315495 7.379225 7.459044 2.113615 1.105856 2.620143 3.392057 2.168501 2.555980 3.995259 3.138932 2.994608 3.871423 4.038679 4.790800 4.382620 4.279706 4.947637 4.939967 1.760560 0.000000 6.705055 7.640541 7.410795 8.577241 6.961674 7.660994 8.489825 7.715724 2.117823 3.370435 2.678959 1.105072 3.971133 4.038869 2.661670 3.939563 5.147859 4.955000 2.193009 6.015115 5.092283 6.086307 3.977465 5.012985 3.657811 4.210608 0.000000 7.270948 6.591873 7.886676 7.652963 7.177683 8.462021 7.195504 6.927184 2.095262 2.560419 3.350547 1.106096 2.918508 4.503461 3.953552 3.304268 3.774561 5.725252 2.182150 4.934295 4.364280 4.735276 5.342615 6.148617 2.508694 3.627784 1.765866 0.000000 2.855902 6.921039 3.607602 6.797530 2.573774 4.330741 8.020876 7.469153 2.758834 2.660136 2.221382 4.225321 3.163491 1.094070 3.462729 3.267021 4.277748 2.153035 5.152278 5.228393 4.416907 5.217686 3.920437 3.454642 3.659793 2.061661 4.604751 4.685143 0.000000 5.720688 9.182236 6.215788 9.817107 6.448008 6.479602 10.176513 9.267722 2.726616 4.172394 2.195474 2.595448 5.168827 3.446268 1.092911 5.146672 6.481138 3.844571 2.914590 7.485402 6.432902 7.554927 2.152511 3.436019 4.598688 4.557907 2.123448 3.646656 4.389278 0.000000 5.177623 4.990721 6.398353 5.503657 4.732834 6.218187 6.207641 5.138690 2.599594 2.773511 2.904217 3.340180 2.176602 3.084943 3.902120 1.094338 3.440093 4.143298 4.832564 3.404337 2.172643 3.935472 4.784285 4.932834 3.735124 3.298353 3.386276 3.274329 2.935623 4.353112 0.000000 7.458258 4.983597 7.817354 5.505305 6.613690 8.972967 5.117772 6.204569 4.122850 2.744428 5.231475 4.647707 2.182885 5.388321 6.551736 3.443748 1.096503 6.750209 5.287687 3.401048 3.933020 2.168121 7.709149 7.837611 2.467975 3.054799 5.567586 4.082951 4.708141 6.821609 4.346704 0.000000 7.596580 8.617857 7.607156 9.465327 7.754950 8.897948 9.045443 9.215378 2.815792 3.129372 3.791644 2.200259 4.316739 4.929459 4.195843 5.213713 4.956111 6.028221 1.105155 6.843539 6.450791 6.242303 5.497980 6.342895 2.469411 3.736031 3.114442 2.543957 5.214991 3.812200 5.181556 4.717222 0.000000 7.057451 9.469717 7.107287 10.251568 7.562133 8.139273 10.131558 9.847647 2.839635 3.832442 3.213436 2.206007 5.106277 4.511218 2.999047 5.657613 6.087547 5.299999 1.103792 7.683276 6.986447 7.342911 4.171281 5.241323 3.641173 4.312478 2.569896 3.110705 5.149756 2.379116 5.270299 6.065821 1.784066 0.000000 8.416447 9.068969 8.652618 10.137303 8.708944 9.525343 9.549697 9.388983 3.479462 4.258838 4.324704 2.189863 5.180514 5.695251 4.272918 5.719043 5.949754 6.664915 1.105338 7.415103 6.862335 7.058270 5.566941 6.691868 3.842260 5.059260 2.525943 2.511828 6.178745 3.495341 5.504819 5.928012 1.785900 1.790432 0.000000 6.847194 2.931539 8.269077 3.573709 5.971755 7.711191 4.417278 2.705416 5.000029 4.761345 5.425985 5.492728 3.458923 5.382087 6.375154 2.194053 3.930568 6.288852 6.994701 2.175897 1.094322 3.459802 7.141851 7.143670 5.540101 5.256518 5.494435 5.029222 4.951233 6.763349 2.528551 5.027022 7.256718 7.609078 7.487846 0.000000 8.704704 2.926127 9.413582 3.587043 7.555618 10.069532 2.682840 4.409813 5.934126 4.743044 6.954333 6.368520 3.462825 6.964314 8.265221 3.935117 2.195357 8.244904 7.311099 2.176260 3.459436 1.094327 9.355982 9.388489 4.775172 5.107526 7.047006 5.584239 6.172084 8.560211 5.029380 2.524184 6.927232 8.175437 7.797738 4.348197 0.000000 4.988008 10.667894 5.473442 11.001429 6.207457 5.182449 11.862636 10.635832 4.635138 5.942795 3.462579 4.960925 6.887332 3.924335 2.162866 6.646723 8.271394 3.382780 5.273680 9.050427 7.850734 9.281369 1.095037 2.172507 6.571078 5.971136 4.447196 5.987951 5.015358 2.457644 5.682015 8.679957 6.052731 4.517126 5.874649 7.983953 10.333165 0.000000 2.944914 10.577957 3.543659 10.474622 4.443708 2.752238 11.891301 10.645905 5.392815 6.298827 3.992760 6.299379 7.088954 3.474222 3.465403 6.783331 8.409724 2.185081 6.850044 9.041788 7.870313 9.323533 2.206661 1.092491 7.134368 5.938878 6.028838 7.226380 4.336107 4.350262 5.880116 8.857413 7.378278 6.200770 7.690634 7.957144 10.354805 2.543515 0.000000 2.359400 10.697662 1.001662 10.010997 3.076604 2.982645 11.820053 11.274369 6.723212 6.726938 5.705914 8.098504 7.429977 4.449344 6.171394 7.567075 8.281822 3.673461 8.555764 9.224018 8.509689 9.157747 5.615226 4.363123 7.451337 5.782842 8.380458 8.808315 4.385397 7.208798 7.167837 8.455054 8.539110 8.092614 9.631702 8.867997 9.941680 6.366323 4.256691 0.000000 9.317551 2.360941 10.535475 1.001669 7.894408 10.215128 3.061310 3.023387 8.511158 7.661302 9.022606 9.192294 6.197674 8.587146 10.225012 5.651770 5.669503 9.453630 10.519135 3.666522 4.401683 4.427180 10.928618 10.605299 8.210070 7.817465 9.487038 8.574836 7.744734 10.747658 6.410194 6.435913 10.437202 11.223849 11.068666 4.311662 4.360090 11.888980 11.317382 10.819083 0.000000 C15H17NO6S2 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 0 354.2935999999998 AuxInfo=1/0/N:19,12,23,15,24,16,17,21,22,14,10,13,11,20,18,9,4,7,8,3,5,6,2,1/E:(6,7)(8,9)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1,22.1/rA:41SSOOO1O1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s9;s10;s11;s11;s13;s13;s1s14;s12;s2;s16s20;s17s20;s15;s18s23;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2770172 0.0933596 0.0772759 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= 17391 NPrTT= 87289 LenC2= 13877 LenP2D= 41934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.06D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1881.04362283628 -1880.53460924365 0.509013592628 -1880.98520978070 -0.450600537053 -1880.10448991087 0.880719869834 -1882.10135859712 -1.996868686254 -1881.88566348141 0.215695115715 -1882.08742867319 -0.201765191781 -1882.12433416930 -0.036905496110 -1882.16408389101 -0.039749721715 -1882.16440493453 -0.000321043519 -1882.16448175657 -0.000076822034 -1882.16449549494 -0.000013738373 -1882.16450252792 -0.000007032986 -1882.16482768911 -0.000325161181 -1882.16482637161 0.000001317499 -1882.16482794183 -0.000001570227 -1882.16482813688 -0.000000195050 -1882.16482834400 -0.000000207119 -1882.16482836244 -0.000000018433 -1882.16482836617 -0.000000003739 -1882.16482836648 -0.000000000304 -1882.16482836650 -0.000000000024 -1882.16482836643 0.000000000069 -1882.16482837 23 1.874982573864e+03 -9.051323854717e+03 2.982101180406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563353. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 6.67D+02 8.26D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.95D+02 4.17D+00. 123 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.50D+00 2.14D-01. 123 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.52D-03 7.29D-03. 104 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 5.50D-07 4.17D-05. 17 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.16D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 5.71D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.09D-15 Solved reduced A of dimension 616 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.352 -0.144 243.628 -23.450 4.512 194.983 586.935 -20.946 461.455 -99.499 34.870 490.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4740.200S 2017-12-17T09:30:35.000+01:00 -88.32625 -88.32068 -18.80784 -18.80341 -18.78990 -18.78977 -18.78568 -18.78546 -14.05230 -9.98479 -9.98006 -9.97428 -9.97216 -9.96157 -9.95762 -9.95418 -9.95298 -9.94710 -9.94389 -9.94009 -9.93806 -9.93444 -9.93295 -9.91394 -7.91677 -7.91126 -5.93634 -5.93549 -5.93388 -5.93087 -5.92998 -5.92829 -1.00914 -1.00419 -0.92349 -0.91878 -0.90573 -0.90256 -0.90123 -0.82796 -0.81133 -0.75549 -0.73050 -0.72510 -0.72027 -0.70349 -0.67064 -0.65061 -0.63268 -0.60485 -0.59560 -0.57529 -0.55966 -0.54198 -0.51651 -0.50614 -0.48371 -0.48142 -0.47862 -0.46587 -0.45955 -0.45562 -0.44550 -0.43328 -0.42729 -0.42102 -0.41891 -0.41516 -0.40956 -0.40681 -0.39794 -0.39165 -0.37578 -0.37366 -0.36487 -0.36260 -0.36063 -0.35678 -0.35241 -0.34489 -0.34028 -0.33186 -0.29300 -0.29146 -0.28679 -0.28225 -0.27674 -0.27342 -0.26881 -0.26760 -0.26268 -0.26206 -0.25903 -0.25780 -0.25156 -0.24744 -0.19852 -0.12632 -0.12182 -0.09486 -0.08677 -0.07831 -0.05781 -0.04550 -0.03674 -0.00972 -0.00393 0.00737 0.01168 0.04500 0.04759 0.05109 0.05449 0.06477 0.06572 0.07365 0.07958 0.08737 0.09307 0.10494 0.10833 0.11297 0.12409 0.12626 0.13375 0.13997 0.14597 0.14967 0.15169 0.16451 0.16523 0.17775 0.18888 0.19580 0.20360 0.21652 0.22299 0.22534 0.23820 0.24577 0.25484 0.26690 0.26783 0.27023 0.27441 0.28403 0.29232 0.29853 0.30082 0.31583 0.32380 0.32576 0.32713 0.33348 0.33735 0.34762 0.35046 0.35771 0.36311 0.36671 0.37164 0.37389 0.37956 0.38614 0.39110 0.39390 0.39871 0.40816 0.41601 0.42188 0.42724 0.43406 0.43961 0.44660 0.45766 0.46952 0.47763 0.48838 0.49442 0.50641 0.51341 0.52297 0.53098 0.54160 0.55448 0.56570 0.58556 0.58857 0.59222 0.59287 0.59350 0.59822 0.60372 0.61171 0.61826 0.62064 0.63290 0.65134 0.67321 0.68701 0.68845 0.70054 0.71266 0.72151 0.72793 0.75157 0.75826 0.76201 0.78224 0.78465 0.79006 0.79243 0.79981 0.80886 0.81578 0.82474 0.84371 0.86124 0.86587 0.87304 0.88387 0.90732 0.92683 0.94062 0.94215 0.95959 0.96447 0.97897 0.98783 1.00021 1.00996 1.01455 1.02083 1.04351 1.05715 1.06403 1.08553 1.08812 1.11593 1.11918 1.15364 1.17342 1.19132 1.21696 1.23841 1.28140 1.29202 1.31456 1.32729 1.35171 1.37931 1.38687 1.44825 1.45337 1.47026 1.54581 1.58598 1.60093 5.00234 5.00867 5.04275 5.04985 5.07401 5.08463 7.29767 7.32150 22.26038 22.27852 22.49470 22.50408 22.52755 22.53769 22.55236 22.57991 22.60592 22.62440 22.63741 22.68327 22.69284 22.74767 22.75817 31.53971 41.34866 41.35284 41.40261 41.40801 41.44272 41.44902 191.52886 191.55574 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 S S O O 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 0.977436 0.993899 -0.569382 -0.563783 -0.506985 -0.503929 -0.503058 -0.502099 -0.194948 -0.576115 0.508135 -0.384938 0.472267 -0.360683 -0.385041 -0.339307 -0.384017 -0.054807 -0.665083 -0.059840 -0.240133 -0.227708 -0.207949 -0.290408 0.246915 0.265260 0.228698 0.237690 0.289090 0.242755 0.269728 0.247175 0.217126 0.236103 0.226106 0.285235 0.285912 0.238949 0.285613 0.381260 0.384862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O O O N C C C C C C C C C C C C C C C 0.977436 0.993899 -0.188122 -0.178921 -0.506985 -0.503929 -0.503058 -0.502099 -0.194948 -0.063939 0.508135 0.081450 0.472267 -0.071593 -0.142286 -0.069579 -0.136843 -0.054807 0.014252 -0.059840 0.045102 0.058204 0.031000 -0.004795 0.00000 1.11059310e+00 2.65656385e+00 7.91106792e-01 3.09351991e+02 -1.44205551e-01 2.43628360e+02 -2.34504321e+01 4.51163263e+00 1.94982662e+02 -4.9995 -1.3710 -0.0016 0.0008 0.0010 3.6934 11.7907 17.8975 19.1438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3062 17.8193 19.0771 35.4721 41.8080 47.0765 65.5049 84.5355 109.8488 113.0407 123.6119 141.2746 161.3976 166.7790 175.2530 183.7469 210.6404 214.5496 219.1691 232.8049 258.2516 269.5575 283.0043 303.4349 307.1232 328.6036 348.6400 349.9253 368.5851 394.4292 406.2173 411.0875 426.0146 433.9524 454.4140 490.5000 517.2525 535.3297 551.4344 577.0332 587.1308 616.9961 633.3740 659.7788 679.3653 713.2749 758.1275 776.7681 781.4002 794.0167 822.9553 834.8133 835.7666 850.4040 868.6892 880.7112 895.6788 957.3550 963.7868 966.8489 968.2345 973.9271 988.4006 991.7182 994.1077 1015.8715 1046.8911 1052.9359 1059.6062 1072.4873 1078.1775 1091.4827 1117.3307 1126.1031 1177.8009 1184.7793 1187.8459 1203.6090 1244.5548 1280.1231 1290.5077 1301.1249 1329.0432 1349.5456 1371.6648 1389.9934 1391.4547 1395.1223 1409.4428 1446.0800 1465.2918 1469.3055 1474.6914 1481.9088 1490.6715 1507.6076 1550.9668 1594.3387 1598.2966 1625.4498 2977.6947 2986.8875 3000.1134 3029.6224 3049.2750 3082.8634 3092.7318 3131.7921 3146.1413 3154.1309 3157.8490 3166.1709 3171.8920 3172.8668 3184.9528 3479.6173 3481.4648 8.6938 8.7117 9.0470 5.2737 4.0203 4.3735 7.0515 3.7284 6.0509 6.3267 4.2078 5.5389 2.5553 1.5808 2.0732 1.5768 3.0755 2.7959 4.4361 4.8807 4.7036 4.0943 4.1592 4.5368 6.2978 9.1576 7.0616 4.2758 6.2352 3.1707 2.8745 3.4393 9.9837 5.8987 3.6303 3.3185 3.3323 9.6895 6.7719 5.1368 6.4775 6.8952 5.6555 6.2711 2.1334 3.5121 4.4830 1.4571 3.5053 1.2422 1.5513 11.8488 8.5835 1.2697 1.5589 1.3386 2.3620 5.4350 1.7522 8.0970 6.4283 1.3544 1.4772 2.6306 3.4186 2.5266 1.3685 1.1830 1.8841 2.1662 2.0187 1.6329 1.3396 1.8523 2.1454 1.1333 1.2187 2.5967 1.4365 1.2582 1.3004 1.3311 1.5350 1.3054 3.8840 4.4347 1.2745 2.3738 2.2495 2.8158 1.3839 1.1953 1.3408 1.1364 1.4487 1.8306 6.3158 6.2928 6.8147 6.8287 1.0624 1.0359 1.0614 1.0984 1.1024 1.0997 1.1010 1.0898 1.0877 1.0883 1.0909 1.0955 1.0972 1.0923 1.0975 1.0661 1.0661 0.0007 0.0016 0.0019 0.0039 0.0041 0.0057 0.0178 0.0157 0.0430 0.0476 0.0379 0.0651 0.0392 0.0259 0.0375 0.0314 0.0804 0.0758 0.1255 0.1559 0.1848 0.1753 0.1963 0.2461 0.3500 0.5826 0.5057 0.3085 0.4991 0.2906 0.2795 0.3424 1.0676 0.6545 0.4417 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