Gaussian 09 GINC-KIMIK2032 CBGUSER 000262068 EM64L-G09RevD.01 7-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 272.2343999999998 0 1 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3287.inp" -scrdir="/scratch/" chk=000262068.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 000262068 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 4 14 7 6 8 21 22 7 9 10 13 23 24 12 25 11 26 12 15 27 28 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 38 1.7126 1.4391 1.4355 1.7174 1.3806 1.5004 1.5378 1.1081 1.111 1.4123 1.3998 1.3965 1.5263 1.1085 1.1073 1.3976 1.0903 1.4036 1.0934 1.403 1.4937 1.087 1.0958 1.0958 1.0958 1.4 1.3998 1.0999 1.1006 1.0969 1.3973 1.0963 1.3976 1.0961 1.3997 1.0895 1.3994 1.0895 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 8 8 21 5 5 7 2 2 6 5 5 5 13 13 23 6 6 12 7 7 11 10 10 12 9 9 11 8 8 8 28 28 29 1 1 16 11 11 11 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 14 4 14 14 7 8 21 22 21 22 22 7 9 9 6 10 10 13 23 24 23 24 24 12 25 25 11 26 26 12 15 15 11 27 27 28 29 30 29 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 106.8497 106.2487 97.1447 120.7703 111.3873 111.4592 121.299 111.1631 110.1416 109.8967 110.2395 109.5731 105.6818 121.4864 121.3013 117.2109 115.8876 121.5038 122.5442 111.6974 109.2834 109.8276 110.0362 110.0028 105.8224 121.3039 119.24 119.4557 118.897 121.1271 119.9705 119.6458 119.4858 120.8684 120.3956 119.5607 120.0438 111.6683 111.5703 111.0992 107.4268 107.4321 107.4195 119.8442 119.9028 120.2529 111.2634 110.9637 112.9616 106.8908 107.2506 107.2084 119.8695 120.2085 119.9207 119.8585 120.2559 119.8845 119.8735 119.999 120.1275 119.8811 119.9791 120.1398 120.2643 119.8641 119.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 14 2 2 3 3 4 4 1 1 8 8 21 21 22 22 6 6 6 21 21 21 22 22 22 5 5 9 9 5 5 7 7 2 2 6 6 5 5 5 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 15 15 10 10 10 12 12 12 1 1 17 17 1 1 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 14 14 14 14 14 14 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 7 7 16 17 16 17 16 17 6 10 7 9 7 9 7 9 13 23 24 13 23 24 13 23 24 2 10 2 10 12 25 12 25 11 26 11 26 28 29 30 28 29 30 28 29 30 11 27 11 27 12 15 12 15 9 27 9 27 31 32 33 31 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 62.3342 -67.8356 177.2936 92.1708 -87.7213 -156.5553 23.5525 -18.4556 161.6522 142.8593 -39.9879 100.4475 -79.1248 -137.0647 43.3629 -21.0296 159.398 178.6748 -59.3286 56.3433 56.2437 178.2403 -66.0878 -59.6591 62.3374 178.0093 -2.2194 -179.3397 177.3697 0.2495 179.826 -0.4045 0.236 -179.9945 -177.5162 1.6317 -0.555 178.5929 -60.2328 60.0053 179.8453 178.2048 -61.5571 58.2829 61.9983 -177.7637 -57.9236 -0.4072 179.572 179.8238 -0.1969 0.3743 -179.626 -178.7837 1.2161 0.0927 -179.8865 -179.9071 0.1137 -56.9633 61.9163 -177.6586 123.0365 -118.0839 2.3411 -179.9323 0.4716 -0.0406 -179.6366 179.9214 -0.4587 0.0297 179.6495 0.1006 -179.9234 179.6978 -0.3261 -0.079 179.9757 -179.7002 0.3544 -0.1505 179.8903 179.8734 -0.0857 0.1397 -179.9012 -179.915 0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11346 LenP2D= 35235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.02D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00336 0.00422 0.00811 0.01080 0.01442 0.01462 0.01552 0.01826 0.01863 0.02027 0.02054 0.02083 0.02092 0.02095 0.02096 0.02098 0.02105 0.02107 0.02108 0.02110 0.02111 0.02113 0.02207 0.02509 0.03463 0.03608 0.04248 0.04854 0.05510 0.05558 0.05607 0.07188 0.07261 0.08231 0.09454 0.11317 0.12138 0.12811 0.13119 0.15178 0.15631 0.15911 0.15990 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16016 0.16059 0.16192 0.17819 0.19949 0.21272 0.21985 0.22011 0.22290 0.22383 0.23578 0.23825 0.24642 0.24871 0.24965 0.25109 0.25267 0.27535 0.28528 0.28901 0.30034 0.32434 0.32724 0.32827 0.32860 0.32922 0.33487 0.33657 0.33882 0.34020 0.34093 0.34122 0.34131 0.34151 0.34417 0.34604 0.34753 0.34848 0.34874 0.35041 0.35483 0.41336 0.41516 0.41859 0.41944 0.44766 0.45249 0.45673 0.45709 0.45789 0.45856 0.46076 0.47614 0.49480 0.63918 1.01220 RFO step: Lambda=-5.56750712D-08. 1 2 0.00103191 0.00000046 0.00000024 0.00000005 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 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 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 3.86563 3.07792 3.08010 3.55137 2.61486 2.86459 2.94096 2.09231 2.09069 2.71420 2.66844 2.68812 2.91541 2.09044 2.09383 2.67593 2.07209 2.66804 2.07086 2.68594 2.87013 2.07253 2.09135 2.09118 2.08917 2.65342 2.65362 2.08969 2.09001 2.08519 2.67212 2.06825 2.67205 2.06798 2.67403 2.06883 2.67436 2.06881 2.06982 1.89645 1.93394 1.67106 2.09981 1.90987 1.90427 2.02382 1.96700 1.90984 1.91721 1.90232 1.89367 1.87127 2.11277 2.13181 2.03807 2.08504 2.07706 2.12025 1.95452 1.89318 1.90805 1.92116 1.91891 1.86570 2.12330 2.07544 2.08435 2.11063 2.05972 2.11283 2.05388 2.11193 2.11736 2.11953 2.08390 2.07970 1.94195 1.93554 1.94172 1.87776 1.88148 1.88270 2.05572 2.05861 2.16883 1.94435 1.93870 1.94509 1.86938 1.88184 1.88120 2.04867 2.10557 2.12878 2.04870 2.10705 2.12727 2.09754 2.08717 2.09847 2.09742 2.08717 2.09860 2.10519 2.08887 2.08911 1.05969 -1.28392 3.02766 1.62870 -1.51927 -2.69774 0.43748 -0.36748 2.76773 1.72789 -1.45706 1.32740 -1.77786 -2.83622 0.34170 -0.78635 2.39158 -3.13884 -1.01517 1.01329 1.02051 -3.13901 -1.11055 -1.01173 1.11193 3.14040 -0.05317 3.13289 3.05396 -0.04316 3.13655 -0.01978 0.02982 -3.12651 -3.06673 0.07513 0.03059 -3.11073 -1.04753 1.04188 3.13738 3.12814 -1.06564 1.02986 1.07731 -3.11646 -1.02097 -0.00365 3.12677 -3.13042 0.00000 -0.00287 -3.13833 3.13844 0.00299 -0.01051 -3.14095 3.12493 -0.00552 -1.00131 1.08123 -3.10397 2.14665 -2.05400 0.04399 3.13175 0.00994 -0.00302 -3.12483 -3.13214 -0.00946 0.00262 3.12531 0.00492 -3.13684 3.12645 -0.01531 -0.00412 3.13768 -3.12657 0.01524 -0.00667 3.14020 3.13509 -0.00122 0.00625 -3.14062 -3.13555 0.00076 0.00000 0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -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 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 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-0.00009 0.00004 0.00025 0.00025 0.00008 0.00007 0.00007 0.00004 -0.00006 -0.00010 -0.00006 -0.00005 -0.00005 -0.00004 -0.00006 0.00006 -0.00002 0.00009 0.00005 -0.00006 0.00004 -0.00007 3.86600 3.07800 3.08008 3.55117 2.61469 2.86455 2.94121 2.09226 2.09059 2.71428 2.66844 2.68820 2.91538 2.09044 2.09381 2.67590 2.07209 2.66797 2.07086 2.68598 2.87016 2.07253 2.09132 2.09117 2.08915 2.65349 2.65365 2.08968 2.08999 2.08517 2.67208 2.06826 2.67200 2.06800 2.67402 2.06883 2.67436 2.06881 2.06982 1.89613 1.93423 1.67148 2.09983 1.90985 1.90398 2.02391 1.96659 1.90997 1.91736 1.90232 1.89357 1.87153 2.11272 2.13181 2.03810 2.08508 2.07706 2.12019 1.95453 1.89313 1.90798 1.92117 1.91896 1.86576 2.12327 2.07547 2.08435 2.11066 2.05961 2.11292 2.05389 2.11197 2.11731 2.11955 2.08389 2.07969 1.94194 1.93549 1.94169 1.87777 1.88153 1.88273 2.05568 2.05878 2.16871 1.94430 1.93869 1.94507 1.86942 1.88186 1.88123 2.04872 2.10545 2.12883 2.04878 2.10696 2.12728 2.09755 2.08714 2.09850 2.09743 2.08715 2.09861 2.10517 2.08890 2.08910 1.05954 -1.28407 3.02757 1.62946 -1.51867 -2.69716 0.43789 -0.36714 2.76791 1.72787 -1.45749 1.32810 -1.77671 -2.83569 0.34268 -0.78534 2.39303 -3.13905 -1.01541 1.01306 1.02041 -3.13913 -1.11067 -1.01210 1.11154 3.14001 -0.05321 3.13326 3.05351 -0.04321 3.13615 -0.02029 0.02985 -3.12660 -3.06624 0.07557 0.03068 -3.11070 -1.04812 1.04128 3.13676 3.12761 -1.06619 1.02930 1.07667 -3.11712 -1.02164 -0.00369 3.12680 -3.13036 0.00013 -0.00298 -3.13846 3.13839 0.00291 -0.01042 -3.14093 3.12504 -0.00547 -1.00198 1.08056 -3.10462 2.14595 -2.05469 0.04331 3.13149 0.00981 -0.00311 -3.12479 -3.13189 -0.00921 0.00271 3.12538 0.00500 -3.13680 3.12639 -0.01541 -0.00418 3.13763 -3.12662 0.01519 -0.00672 3.14026 3.13507 -0.00113 0.00630 -3.14068 -3.13551 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.003911 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.503005e-08 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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 2 3 4 14 7 6 8 21 22 7 9 10 13 23 24 12 25 11 26 12 15 27 28 29 30 16 17 31 32 33 18 34 19 35 20 36 20 37 38 2.0456 1.6288 1.6299 1.8793 1.3837 1.5159 1.5563 1.1072 1.1063 1.4363 1.4121 1.4225 1.5428 1.1062 1.108 1.416 1.0965 1.4119 1.0959 1.4213 1.5188 1.0967 1.1067 1.1066 1.1055 1.4041 1.4042 1.1058 1.106 1.1034 1.414 1.0945 1.414 1.0943 1.415 1.0948 1.4152 1.0948 1.0953 -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 = 0.0001|-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 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 2 2 2 3 3 4 1 6 6 6 8 8 21 5 5 7 2 2 6 5 5 5 13 13 23 6 6 12 7 7 11 10 10 12 9 9 11 8 8 8 28 28 29 1 1 16 11 11 11 31 31 32 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 14 4 14 14 7 8 21 22 21 22 22 7 9 9 6 10 10 13 23 24 23 24 24 12 25 25 11 26 26 12 15 15 11 27 27 28 29 30 29 30 30 16 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 108.6584 110.8068 95.7449 120.3101 109.4276 109.1068 115.9565 112.701 109.426 109.8481 108.9946 108.4993 107.2158 121.053 122.1436 116.7727 119.464 119.0066 121.4813 111.9856 108.4714 109.3235 110.0745 109.9453 106.8965 121.6559 118.9141 119.4246 120.9305 118.0134 121.0561 117.6788 121.0045 121.3158 121.4399 119.3988 119.1583 111.2658 110.8981 111.2526 107.5875 107.8011 107.8708 117.784 117.9499 124.2649 111.4033 111.0791 111.4457 107.1076 107.8215 107.7846 117.3799 120.6401 121.9698 117.382 120.7253 121.8836 120.18 119.5863 120.2337 120.1733 119.5858 120.2409 120.6186 119.6835 119.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 14 2 2 3 3 4 4 1 1 8 8 21 21 22 22 6 6 6 21 21 21 22 22 22 5 5 9 9 5 5 7 7 2 2 6 6 5 5 5 23 23 23 24 24 24 6 6 25 25 7 7 26 26 10 10 15 15 10 10 10 12 12 12 1 1 17 17 1 1 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 14 14 14 14 14 14 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 7 7 16 17 16 17 16 17 6 10 7 9 7 9 7 9 13 23 24 13 23 24 13 23 24 2 10 2 10 12 25 12 25 11 26 11 26 28 29 30 28 29 30 28 29 30 11 27 11 27 12 15 12 15 9 27 9 27 31 32 33 31 32 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 60.7159 -73.5632 173.4721 93.3178 -87.0476 -154.569 25.0655 -21.0553 158.5793 99.001 -83.4834 76.0542 -101.864 -162.5036 19.5782 -45.0545 137.0273 -179.8421 -58.1652 58.0572 58.471 -179.8521 -63.6297 -57.9678 63.7091 179.9315 -3.0466 179.5012 174.9791 -2.4731 179.7113 -1.1335 1.7088 -179.136 -175.7109 4.3048 1.7526 -178.2317 -60.0191 59.6953 179.7584 179.229 -61.0566 59.0065 61.7255 -178.5602 -58.497 -0.2089 179.1509 -179.3599 -0.0001 -0.1645 -179.8128 179.8193 0.171 -0.6019 -179.9632 179.0452 -0.3161 -57.3706 61.95 -177.8444 122.994 -117.6854 2.5202 179.4362 0.5697 -0.1732 -179.0397 -179.4585 -0.5419 0.1503 179.0669 0.2819 -179.7276 179.1323 -0.8772 -0.236 179.7761 -179.1392 0.8729 -0.382 179.9205 179.6275 -0.07 0.3583 -179.9443 -179.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2343999999998 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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 H 1S|2S|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 0.74093 1.22753 0.97528 1.00572 1.16910 0.34262 1.79983 1.79895 1.80035 0.20838 0.20839 0.20749 0.74857 0.73252 0.75362 0.53049 0.39007 0.26038 1.13235 0.85927 0.93646 0.95030 1.02311 1.16684 1.25291 0.26521 0.42303 0.47892 1.13251 0.85904 0.95733 1.02288 1.22229 1.03202 1.16380 0.44735 0.29551 0.40011 1.13253 0.85901 0.96106 1.01559 1.21977 1.22946 0.96359 0.44230 0.43485 0.25138 1.17423 0.81416 0.72101 0.68197 0.92897 0.87438 0.88469 0.20805 0.09184 0.13563 1.17434 0.81388 0.75464 0.39425 0.92181 0.90240 0.78429 -0.12505 -0.16564 0.19040 1.17438 0.81378 0.77076 0.31803 0.73743 0.97642 0.84832 -0.03059 -0.00253 0.18933 1.17430 0.81427 0.72774 0.59624 0.91236 0.86942 0.87471 0.18461 0.07836 0.13267 1.17436 0.81399 0.75294 0.52563 0.92437 0.93544 0.77117 0.03347 0.19136 0.24956 1.17427 0.81393 0.74312 0.58814 0.93240 0.93103 0.79655 0.05132 0.21564 0.24651 1.17438 0.81398 0.75848 0.37224 0.91874 0.91194 0.76219 -0.26799 -0.15133 0.19372 1.17435 0.81403 0.74986 0.54248 0.93858 0.91432 0.78132 0.21317 0.10357 0.24852 1.17423 0.81435 0.72681 0.67332 0.91230 0.88666 0.92102 0.21396 0.15506 0.22695 1.17419 0.81389 0.75181 0.50774 0.85419 0.89104 0.94155 -0.03161 0.12621 0.01404 1.17416 0.81428 0.72419 0.72573 0.92344 0.89899 0.92787 0.23307 0.17626 0.22904 1.17438 0.81403 0.75652 0.54190 0.88902 0.80283 0.92507 0.04792 0.11105 0.19185 1.17438 0.81403 0.75706 0.53517 0.89252 0.83172 0.89214 0.06191 0.19344 0.08310 1.17439 0.81414 0.75813 0.50944 0.88478 0.83114 0.90573 0.05455 0.19927 0.06500 1.17439 0.81414 0.75827 0.50954 0.88256 0.81965 0.91925 0.04108 0.12561 0.15288 1.17443 0.81412 0.76177 0.52423 0.90469 0.81102 0.89163 0.16408 0.15189 0.01647 0.51256 0.28514 0.50947 0.26943 0.51324 0.26654 0.51539 0.27534 0.51945 0.24142 0.50805 0.19859 0.52094 0.24344 0.51508 0.27235 0.51508 0.26911 0.51528 0.26353 0.51078 0.25855 0.50984 0.25458 0.51429 0.26288 0.50803 0.21313 0.50849 0.21468 0.51604 0.23592 0.51598 0.23628 0.51622 0.23886 3.2847 2.5326 -1.8787 4.5533 -96.4642 -127.8769 -128.7314 5.3120 -2.7312 6.8478 21.2266 -10.1861 -11.0406 5.3120 -2.7312 6.8478 69.7252 32.8283 -31.6925 -21.9570 22.6187 -19.2288 26.8291 13.2729 -5.6380 9.0703 -5251.9113 -2811.7677 -649.8397 140.8736 -138.2510 -11.6562 99.8677 -71.3909 132.5642 -1395.9488 -1068.1855 -554.0394 91.1887 -10.9901 -12.2334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2343999999998 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.045606 0.000000 1.628765 2.994869 0.000000 1.629920 3.034776 2.826503 0.000000 4.029727 2.901132 5.215736 3.732048 0.000000 3.818358 2.435729 4.595467 3.963803 1.515876 0.000000 2.928653 1.383727 3.480619 3.637433 2.570406 1.436291 0.000000 4.759714 3.297001 6.075563 4.690816 1.556288 2.557498 3.299749 0.000000 5.017490 3.694022 5.512530 5.128836 2.563115 1.412077 2.425709 3.524309 0.000000 3.636649 2.418079 3.548018 4.594149 3.882881 2.494056 1.422489 4.592253 2.816125 0.000000 4.900211 3.715096 4.699183 5.639794 4.414304 2.898519 2.466057 5.209810 2.474872 1.411868 0.000000 5.460034 4.185179 5.557751 5.846854 3.868646 2.469400 2.803521 4.742818 1.416040 2.424435 1.421336 0.000000 5.549546 4.463256 7.038146 5.158162 2.569026 3.923718 4.693714 1.542766 4.857284 6.051408 6.703692 6.167309 0.000000 1.879303 2.913060 2.867209 2.862467 5.090283 5.146002 4.210569 5.318242 6.468744 4.944832 6.327742 6.965419 5.847187 0.000000 5.970421 4.968146 5.408806 6.846606 5.933001 4.417183 3.862420 6.687114 3.869976 2.551328 1.518805 2.563394 8.197554 7.341772 0.000000 2.821956 3.671278 4.099780 3.122949 5.186707 5.631266 4.982996 5.220976 7.025736 5.960757 7.305175 7.745306 5.371673 1.404128 8.454303 0.000000 2.824437 3.597367 3.150849 4.110794 6.174501 6.001594 4.844699 6.301218 7.241287 5.260234 6.661597 7.521958 6.953566 1.404237 7.453287 2.482681 0.000000 4.135639 4.821335 5.237975 4.518464 6.385825 6.873063 6.185050 6.174563 8.275572 7.105693 8.482212 8.978913 6.169680 2.407743 9.576363 1.414023 2.846627 0.000000 4.137316 4.765625 4.541278 5.243448 7.203452 7.176501 6.075051 7.102644 8.457353 6.534803 7.939951 8.788633 7.574276 2.407830 8.713987 2.846702 1.413986 2.458670 0.000000 4.650514 5.271697 5.413547 5.405032 7.290290 7.551127 6.648648 7.042469 8.912695 7.348335 8.757283 9.440501 7.224231 2.771236 9.687564 2.452255 2.452293 1.415036 1.415211 0.000000 4.912138 3.961356 6.037184 4.350737 1.107202 2.154113 3.456254 2.183944 2.666957 4.634399 4.903492 4.071894 2.792379 6.069248 6.394214 6.084585 7.209187 7.293812 8.246340 8.279223 0.000000 3.302996 2.709427 4.640483 2.742382 1.106344 2.158867 2.778007 2.176844 3.364150 4.150239 4.898616 4.557238 2.780260 4.340022 6.388687 4.336460 5.552934 5.598813 6.577123 6.592492 1.781850 0.000000 4.274276 2.668375 5.580704 4.528600 2.176382 2.778053 3.010250 1.106211 3.922191 4.263760 5.105142 4.936241 2.185269 4.570546 6.518350 4.548719 5.420798 5.410742 6.154864 6.145599 3.087670 2.514787 0.000000 5.620552 3.940103 6.798560 5.660043 2.188814 2.791314 3.658460 1.108007 3.363341 4.750456 5.126762 4.511152 2.184957 6.238176 6.540297 6.236096 7.109007 7.145105 7.910995 7.922437 2.535809 3.091754 1.778724 0.000000 5.851402 4.591243 6.455529 5.723467 2.767827 2.166454 3.425045 3.673503 1.096501 3.912455 3.459456 2.175566 4.798905 7.286859 4.738053 7.699623 8.158009 8.948877 9.342206 9.691557 2.431495 3.666663 4.330635 3.369887 0.000000 3.540287 2.620698 3.117320 4.792228 4.735061 3.467931 2.165334 5.334021 3.911194 1.095852 2.188743 3.432905 6.748920 4.638963 2.783317 5.819409 4.680216 6.863973 5.938556 6.910559 5.577701 4.845504 4.821679 5.568977 5.007649 0.000000 6.512040 5.281692 6.523782 6.829098 4.737683 3.452560 3.900198 5.588535 2.175479 3.419878 2.177618 1.096735 6.961220 8.053039 2.766054 8.831934 8.593887 10.072515 9.866262 10.535126 4.751981 5.485038 5.879807 5.222078 2.493098 4.346872 0.000000 6.247195 5.242077 7.696056 5.650621 2.836093 4.247740 5.263677 2.200774 4.949198 6.590888 7.068933 6.331624 1.106693 6.735160 8.570069 6.255939 7.903831 7.111927 8.583909 8.228007 2.606076 3.146985 3.112302 2.554029 4.649376 7.394509 7.005274 0.000000 5.066112 4.361210 6.640976 4.516774 2.827858 4.238215 4.831771 2.196057 5.345457 6.245106 7.050729 6.640732 1.106605 5.221242 8.550387 4.568683 6.419251 5.358229 6.988917 6.524998 3.151266 2.584265 2.545203 3.109310 5.389426 6.843953 7.508813 1.785901 0.000000 6.283084 5.076821 7.779289 6.042394 3.535444 4.748562 5.401728 2.199734 5.646414 6.705176 7.378409 6.890450 1.105540 6.323992 8.830829 5.767226 7.318145 6.350538 7.773206 7.333368 3.810095 3.796501 2.536905 2.532612 5.597335 7.340134 7.667522 1.787474 1.788196 0.000000 6.296995 5.155445 5.722843 7.362282 6.428449 4.939338 4.215131 6.969181 4.534779 2.863790 2.180693 3.313220 8.505698 7.445098 1.105818 8.595394 7.381175 9.604540 8.545866 9.578503 7.000104 6.902160 6.660228 6.775193 5.436835 2.818640 3.561207 8.975713 8.884768 9.027298 0.000000 5.843550 5.212898 5.013461 6.728661 6.406223 4.917511 4.228475 7.299707 4.500331 2.888739 2.176754 3.279422 8.770510 7.274137 1.105986 8.466177 7.329073 9.605119 8.629529 9.673640 6.880923 6.700580 7.100475 7.288547 5.389885 2.870437 3.511335 9.156990 9.005393 9.467667 1.779209 0.000000 6.909880 5.861007 6.397896 7.648086 6.418328 4.925627 4.645043 7.192837 4.081892 3.467435 2.179407 2.668018 8.688279 8.348736 1.103433 9.411494 8.523022 10.564240 9.788717 10.729475 6.722048 6.979536 7.155081 6.921631 4.754548 3.851411 2.409048 8.948100 9.127913 9.327265 1.785298 1.785014 0.000000 2.928112 3.756556 4.401386 2.657268 4.637549 5.313792 4.930359 4.760341 6.701696 6.068002 7.323400 7.573596 4.720974 2.176203 8.583119 1.094471 3.463426 2.199126 3.940727 3.456286 5.413579 3.689617 4.291228 5.839488 7.252891 6.112842 8.632673 5.498785 3.809661 5.223842 8.840140 8.628762 9.468995 0.000000 2.933773 3.630127 2.707058 4.426248 6.417173 5.983018 4.683776 6.668955 7.093387 4.802142 6.156187 7.169504 7.513519 2.177087 6.766637 3.463890 1.094330 3.940547 2.198076 3.455677 7.450731 5.890771 5.801023 7.383532 8.084348 4.052285 8.202100 8.433624 7.081270 7.927651 6.646366 6.557832 7.858954 4.349821 0.000000 4.995943 5.618609 6.205591 5.111276 6.796526 7.479679 6.950943 6.473704 8.891756 7.977527 9.324133 9.709333 6.204964 3.405363 10.487988 2.174082 3.941389 1.094776 3.449961 2.181958 7.620863 5.993891 5.797664 7.460000 9.471243 7.821124 10.792885 7.100137 5.318618 6.295580 10.542813 10.557472 11.444917 2.534193 5.035298 0.000000 4.998364 5.533616 5.142536 6.217443 8.115631 7.968128 6.776798 7.982706 9.189418 7.060424 8.436119 9.395794 8.525252 3.405447 9.058997 3.941460 2.174038 3.449977 1.094769 2.182187 9.180654 7.550922 6.989126 8.721516 10.121220 6.339508 10.449892 9.556010 7.995995 8.672287 8.781972 8.941940 10.150548 5.035473 2.532665 4.353475 0.000000 5.745811 6.297646 6.471039 6.461877 8.255561 8.563333 7.675241 7.890691 9.926547 8.361648 9.768204 10.460177 7.971586 3.866538 10.671486 3.441763 3.441900 2.176478 2.176782 1.095302 9.236836 7.578405 6.977282 8.742815 10.691411 7.897200 11.552851 8.987283 7.271076 7.966863 10.504596 10.672069 11.718257 4.362327 4.361641 2.508697 2.509213 0.000000 0.4361976 0.1949159 0.1552438 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11210 LenP2D= 34698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1242.12035586489 -1242.35382397801 -0.233468113120 -1242.51490226426 -0.161078286246 -1241.65357824769 0.861324016566 -1242.73008753661 -1.076509288923 -1242.80332080919 -0.073233272577 -1242.81220469060 -0.008883881414 -1242.81389581414 -0.001691123533 -1242.81405266973 -0.000156855595 -1242.81407301763 -0.000020347895 -1242.81409387612 -0.000020858497 -1242.81409391386 -0.000000037734 -1242.81409439600 -0.000000482137 -1242.81409459308 -0.000000197088 -1242.81409464181 -0.000000048729 -1242.81409464519 -0.000000003382 -1242.81409464529 -0.000000000096 -1242.81409464532 -0.000000000034 -1242.81409464534 -0.000000000011 -1242.81409465 19 1.239644353880e+03 -6.327225805737e+03 2.138176228908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29228147e+00 9.96391524e-01 -7.39141561e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030485805 0.092093801 -0.057403158 0.003550775 0.044094935 -0.027875609 -0.026742087 -0.167491743 -0.094872112 -0.024887967 0.005398092 0.196830804 0.006737724 0.000792262 0.007312020 0.003355969 -0.000571359 0.006614032 -0.018675216 0.002672905 0.000354387 0.000355589 0.000202538 -0.004255971 -0.004160853 0.004996259 -0.000381662 -0.002763762 -0.006186616 -0.002905453 -0.003881008 -0.002496845 0.000268498 -0.004664764 0.000621643 -0.000346876 0.001070200 0.003824105 -0.003521371 0.055336572 0.024895876 -0.016266621 -0.004480601 -0.011526008 -0.001440001 -0.008939092 0.003931066 0.015671163 -0.009453088 -0.010473469 -0.011051433 0.004025262 0.004022906 0.004528939 0.003252771 -0.002037230 -0.006402732 0.010022203 0.005047881 -0.002949300 -0.002162041 0.001328675 -0.002013509 -0.002711113 0.001165085 -0.003017963 0.000105756 -0.000305121 0.001032719 -0.000925269 -0.000021834 0.000773348 -0.001410922 0.004273765 0.001216245 -0.000008286 0.000507577 -0.000012484 -0.006024436 -0.001288431 -0.000277130 -0.003793175 0.003203899 0.005073580 0.006310196 -0.001719639 0.002238274 0.000492504 0.004049935 -0.005507419 0.001261830 -0.002475032 -0.003354642 0.000794293 -0.003303203 0.002384365 -0.004144810 0.002094823 0.000117483 -0.000935226 -0.001098759 -0.000523036 -0.000767906 -0.000204655 0.001187144 0.001083082 0.001933536 0.002455390 0.000829937 -0.001042159 -0.002980822 0.002461155 0.001090542 -0.000699088 0.196830804 0.029414211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.90325005199 -1242.90326669067 -0.000016638685 -1242.90325412943 0.000012561247 -1242.90326663044 -0.000012501008 -1242.90326737767 -0.000000747236 -1242.90326738011 -0.000000002443 -1242.90326738316 -0.000000003042 -1242.90326738376 -0.000000000605 -1242.90326738384 -0.000000000082 -1242.90326738388 -0.000000000041 -1242.90326738 10 1.237549407976e+03 -6.208745038672e+03 2.080984874218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287481 -18.792052 -18.780866 -18.780181 -9.970681 -9.960035 -9.943833 -9.943693 -9.938509 -9.938421 -9.937924 -9.922097 -9.919713 -9.913333 -9.909413 -9.908002 -9.894731 -9.891493 -9.887242 -9.878429 -7.879543 -5.899862 -5.897758 -5.895825 -0.978539 -0.927813 -0.888601 -0.814167 -0.780331 -0.726270 -0.723970 -0.710047 -0.688065 -0.667351 -0.638837 -0.637745 -0.590370 -0.580563 -0.557919 -0.546380 -0.527919 -0.509462 -0.497879 -0.459188 -0.443813 -0.440244 -0.437091 -0.433778 -0.419322 -0.408900 -0.398751 -0.394940 -0.393514 -0.378000 -0.375227 -0.367861 -0.360889 -0.354598 -0.349300 -0.346638 -0.336864 -0.335702 -0.325749 -0.318400 -0.305661 -0.294428 -0.293007 -0.282321 -0.276231 -0.264208 -0.261183 -0.255906 -0.255105 -0.250787 -0.233041 -0.221449 -0.207777 -0.145925 -0.084953 -0.068358 -0.040174 -0.039273 -0.028617 0.002179 0.012441 0.070708 0.080129 0.092222 0.094489 0.097248 0.104648 0.111545 0.114784 0.122148 0.128235 0.128482 0.139758 0.140281 0.144728 0.150905 0.156827 0.162100 0.170474 0.178951 0.179622 0.182018 0.192866 0.194759 0.201383 0.211531 0.215363 0.219388 0.230228 0.236372 0.246601 0.247427 0.250252 0.255036 0.264304 0.268173 0.276562 0.287299 0.293262 0.299316 0.302902 0.311326 0.314258 0.320044 0.325878 0.330377 0.337240 0.347404 0.350504 0.352701 0.361306 0.366969 0.369059 0.377319 0.381122 0.383508 0.387521 0.390222 0.399587 0.401490 0.404208 0.414550 0.418440 0.433343 0.436702 0.438395 0.446441 0.451526 0.460413 0.473274 0.476858 0.487473 0.513652 0.535736 0.549223 0.564596 0.566076 0.577231 0.586840 0.593988 0.611214 0.625991 0.636431 0.640715 0.650082 0.676179 0.676578 0.690010 0.699587 0.716806 0.739750 0.746770 0.756805 0.770079 0.788972 0.810143 0.826873 0.847279 0.869079 0.880694 0.891129 0.893181 0.908292 0.916502 0.943706 0.957413 0.967770 0.987671 1.005974 1.009313 1.015749 1.031518 1.041444 1.062909 1.066630 1.071549 1.088289 1.101639 1.108020 1.127005 1.138729 1.158208 1.164767 1.188026 1.222153 1.230921 1.249422 1.279619 1.298948 1.320883 1.401579 1.425576 1.444588 1.455734 1.515814 1.747442 5.073700 5.117381 5.134947 7.357671 22.251874 22.314845 22.497647 22.523798 22.531101 22.560521 22.582922 22.604886 22.628201 22.639762 22.655179 22.669820 22.684865 22.699851 22.741401 22.785288 41.400128 41.429208 41.551148 191.594754 121.097784 29.117718 29.118774 29.118803 15.953555 15.955151 15.954624 15.955096 15.956463 15.955680 15.956261 15.956273 15.954575 15.955017 15.954558 15.953151 15.955995 15.956638 15.958801 15.957738 18.405615 17.467343 17.473097 17.477371 2.595647 2.629309 2.874404 1.543053 1.548266 1.622138 1.663162 1.628876 1.432750 1.781003 1.435121 2.379425 1.527317 1.492252 1.731784 1.531131 1.476956 1.439750 1.348976 1.716479 1.736289 1.469908 1.253880 1.365494 1.372433 1.257597 2.405843 1.232164 1.253104 1.031378 1.173787 1.414229 1.094500 1.226628 1.166266 1.534342 1.373923 1.361327 1.194838 1.453416 1.485476 1.323323 1.492379 1.309780 1.234120 1.656534 1.660394 1.852646 1.754151 2.288929 2.352155 1.386186 1.643407 2.873422 2.068814 1.407731 2.273905 1.574942 1.983072 2.719907 2.907283 1.715691 1.372287 1.247226 1.495254 1.203723 1.079372 1.176502 1.214922 1.222633 1.329382 1.059185 1.271792 1.322442 1.311747 1.230288 1.152505 1.241021 1.271969 0.947633 1.278966 0.923691 1.137539 0.972363 1.161430 1.730857 1.016386 1.178637 1.844847 1.327526 1.469742 1.224286 1.229819 1.275791 1.310363 1.213144 1.377774 1.409287 1.529539 1.681452 1.632429 1.362229 1.476685 1.456625 1.643736 1.560695 1.637349 1.645025 1.663994 1.612134 1.413254 1.726779 1.967948 2.007479 1.741043 2.152066 2.237379 1.726898 1.911890 1.878623 1.838353 2.332942 2.300848 1.954326 2.053239 1.856185 2.102075 1.943260 1.805097 1.844407 2.190572 2.316301 2.143893 2.074189 2.092531 2.236992 2.253371 2.387406 2.456806 3.258162 2.463921 2.802227 2.194680 2.415108 2.229569 2.138868 2.586000 2.754688 2.418644 2.292262 2.491107 2.315678 2.491008 2.644180 2.540861 2.452331 2.590801 2.804202 2.965295 2.894608 2.990897 3.111401 3.013868 2.985604 2.897041 2.995863 2.978203 3.055901 3.095411 3.005526 3.049289 2.907681 2.942732 2.627187 2.598860 2.843902 2.646689 2.815180 2.740150 2.704821 2.617819 2.755216 2.868606 2.659948 2.745185 2.695487 2.660635 2.640494 2.683381 2.820329 4.479568 2.967187 3.022633 2.955842 4.678816 5.323727 13.868324 13.869079 13.818572 29.730171 57.407586 57.410027 57.407445 57.406317 57.414753 57.410198 57.409119 57.394721 57.399438 57.394677 57.389939 57.389560 57.382284 57.395052 57.382445 57.383144 105.856752 105.853604 105.839567 495.347709 1.237549407976D+03 PT4914.300S Wed Mar 7 23:58:58 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.099788 -0.488391 -0.532841 -0.509546 -0.514924 0.354681 0.204661 -0.364675 -0.372288 -0.492927 0.513658 -0.480196 -0.704651 -0.043049 -0.827025 -0.254578 -0.235469 -0.196547 -0.197346 -0.214334 0.202298 0.221106 0.220223 0.209267 0.239125 0.293361 0.235615 0.212561 0.215805 0.221187 0.230671 0.235584 0.222832 0.278836 0.276827 0.248043 0.247742 0.244918 0.00000 -9.96003 -9.94383 -9.94369 -9.93851 -9.93842 -9.93792 -9.92210 -9.91971 -9.91333 -9.90941 -9.90800 -9.89473 -9.89149 -9.88724 -9.87843 -7.87954 -5.89986 -5.89776 -5.89582 -0.97854 -0.92781 -0.88860 -0.81417 -0.78033 -0.72627 -0.72397 -0.71005 -0.68806 -0.66735 -0.63884 -0.63774 -0.59037 -0.58056 -0.55792 -0.54638 -0.52792 -0.50946 -0.49788 -0.45919 -0.44381 -0.44024 -0.43709 -0.43378 -0.41932 -0.40890 -0.39875 -0.39494 -0.39351 -0.37800 -0.37523 -0.36786 -0.36089 -0.35460 -0.34930 -0.34664 -0.33686 -0.33570 -0.32575 -0.31840 -0.30566 -0.29443 -0.29301 -0.28232 -0.27623 -0.26421 -0.26118 -0.25591 -0.25511 -0.25079 -0.23304 -0.22145 -0.20778 -0.14593 -0.08495 -0.06836 -0.04017 -0.03927 -0.02862 0.00218 0.01244 0.07071 0.08013 0.09222 0.09449 0.09725 0.10465 0.11155 0.11478 0.12215 0.12823 0.12848 0.13976 0.14028 0.14473 0.15091 0.15683 0.16210 0.17047 0.17895 0.17962 0.18202 0.19287 0.19476 0.20138 0.21153 0.21536 0.21939 0.23023 0.23637 0.24660 0.24743 0.25025 0.25504 0.26430 0.26817 0.27656 0.28730 0.29326 0.29932 0.30290 0.31133 0.31426 0.32004 0.32588 0.33038 0.33724 0.34740 0.35050 0.35270 0.36131 0.36697 0.36906 0.37732 0.38112 0.38351 0.38752 0.39022 0.39959 0.40149 0.40421 0.41455 0.41844 0.43334 0.43670 0.43839 0.44644 0.45153 0.46041 0.47327 0.47686 0.48747 0.51365 0.53574 0.54922 0.56460 0.56608 0.57723 0.58684 0.59399 0.61121 0.62599 0.63643 0.64072 0.65008 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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 0.74113 1.22722 0.97944 1.00366 1.16618 0.58783 1.79782 1.79526 1.79605 0.21008 0.20857 0.20957 0.69728 0.68573 0.68118 0.57555 0.27301 0.41864 1.13268 0.85897 0.97281 0.93375 1.00868 1.28022 1.02399 0.26099 0.48582 0.42835 1.13289 0.85887 0.98462 1.01461 1.19959 0.82549 1.22384 0.48295 0.28725 0.49273 1.13288 0.85888 0.98394 1.01516 1.20826 1.08498 0.95630 0.48912 0.42604 0.35161 1.17425 0.81415 0.72119 0.69447 0.93079 0.86113 0.88677 0.21041 0.08584 0.14111 1.17444 0.81386 0.76008 0.41822 0.91792 0.89182 0.75672 -0.15298 -0.11002 0.13720 1.17443 0.81384 0.76802 0.36676 0.77142 0.93546 0.82961 -0.00429 0.01787 0.17298 1.17432 0.81428 0.72634 0.61059 0.91096 0.86520 0.87027 0.17421 0.08079 0.13961 1.17439 0.81402 0.75260 0.54739 0.91890 0.91024 0.78452 0.06842 0.17539 0.24849 1.17438 0.81391 0.75224 0.58213 0.93017 0.90676 0.77654 0.08487 0.19603 0.23736 1.17442 0.81404 0.75835 0.39118 0.91208 0.88790 0.77245 -0.24824 -0.10385 0.16639 1.17443 0.81402 0.75525 0.55924 0.93678 0.89584 0.76458 0.19596 0.10723 0.22306 1.17426 0.81437 0.72549 0.68428 0.90701 0.88063 0.91209 0.21503 0.16000 0.21768 1.17447 0.81391 0.75506 0.57296 0.78140 0.92952 0.85622 0.02539 0.00817 0.11962 1.17419 0.81432 0.72313 0.73245 0.92153 0.88708 0.92404 0.23243 0.17052 0.22341 1.17440 0.81407 0.75725 0.54238 0.88045 0.89149 0.83898 0.04564 0.10645 0.19801 1.17440 0.81408 0.75747 0.53987 0.88765 0.91621 0.80676 0.07310 0.17131 0.10106 1.17443 0.81416 0.75883 0.51951 0.87651 0.90862 0.81555 0.06405 0.14676 0.12038 1.17443 0.81416 0.75892 0.51919 0.87297 0.90018 0.82741 0.04308 0.08892 0.20035 1.17444 0.81417 0.76028 0.52678 0.90074 0.87903 0.81532 0.16487 0.01892 0.16046 0.51361 0.28737 0.50824 0.25527 0.51261 0.25224 0.51420 0.28222 0.51566 0.24489 0.51041 0.23449 0.51602 0.25211 0.51091 0.27951 0.51067 0.27752 0.51104 0.27041 0.50784 0.26068 0.50692 0.25303 0.51117 0.26687 0.50690 0.20985 0.50733 0.21091 0.51370 0.24274 0.51370 0.24292 0.51422 0.24638 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.945811 -0.386256 -0.502837 -0.507169 -0.520119 0.392746 0.153891 -0.366563 -0.394373 -0.454388 0.475286 -0.426390 -0.690832 -0.036698 -0.803099 -0.249117 -0.241905 -0.198790 -0.199614 -0.215010 0.199019 0.236494 0.235144 0.203585 0.239454 0.255100 0.231865 0.209581 0.211804 0.218548 0.231482 0.240045 0.221969 0.283246 0.281759 0.243555 0.243379 0.239398 0.00000 5.41840087e-01 4.41339195e-01 -1.38455318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3772 1.1218 -3.5192 3.9420 -91.7110 -120.4861 -136.1086 3.9789 -6.6329 9.1535 24.3909 -4.3842 -20.0067 3.9789 -6.6329 9.1535 43.1321 -16.0511 -53.9124 -6.7335 -6.9895 -42.1695 4.5270 -9.6864 -27.0922 4.7824 -5529.8190 -2681.7536 -832.9541 76.7874 -253.4532 -27.7167 -15.9369 -61.8725 -65.3957 -1378.9635 -1204.7173 -565.8898 69.4897 -27.9626 -33.9113 0 -1242.9032674 6.406E-9 2.267E-5 18.1340493,-3.2595633,-14.874486,2.9582158,-4.931364,6.8054218 C01 [X(C16H18O3S1)] 0.5418401 0.4413392 -1.3845532 @ 0.000042230 0.000094126 -0.000033832 -0.000027517 -0.000024022 0.000002547 -0.000011533 -0.000048999 -0.000003715 0.000020866 -0.000004733 0.000000054 -0.000017748 -0.000032613 0.000110768 0.000003733 0.000021127 -0.000003173 0.000029155 -0.000008208 0.000005766 0.000017613 0.000022530 -0.000065383 -0.000010989 -0.000004954 -0.000011995 -0.000036669 -0.000016511 -0.000001142 0.000039509 0.000005810 -0.000006096 -0.000003871 0.000015109 0.000006915 -0.000001874 0.000009111 0.000005368 -0.000076799 -0.000038388 0.000042482 -0.000014857 -0.000024301 -0.000002105 0.000043833 0.000026139 -0.000014220 0.000043773 0.000021629 -0.000022344 -0.000005769 -0.000014058 0.000002677 -0.000011345 -0.000002486 0.000007967 -0.000003942 0.000009537 -0.000008004 -0.000000076 -0.000002084 -0.000018543 -0.000001005 0.000001338 -0.000026187 0.000000063 0.000002084 0.000002816 -0.000004823 -0.000003096 0.000011593 -0.000000249 -0.000004718 0.000006594 0.000006726 0.000003197 0.000004902 0.000003171 -0.000000388 0.000003673 0.000001319 -0.000006096 -0.000005282 -0.000006456 -0.000002690 -0.000000767 -0.000002241 -0.000008296 0.000002121 -0.000001422 0.000009114 0.000007654 0.000003319 0.000005487 -0.000002626 0.000006066 0.000000439 0.000006898 -0.000008706 -0.000005236 0.000000781 -0.000007145 0.000002294 -0.000001075 -0.000003366 0.000002869 -0.000002020 -0.000001061 0.000001461 -0.000001969 -0.000001915 -0.000001523 -0.000001098 272.2343999999998 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262068 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2343999999998 0 1 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4081.inp" -scrdir="/scratch/" chk=000262068-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 000262068 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000037 0.087604 0.027744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414962e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.3074926373 244 564 244 77 77 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 38 38 38 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 0 272.2343999999998 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.045605 0.000000 1.628765 2.994869 0.000000 1.629920 3.034777 2.826503 0.000000 4.029726 2.901132 5.215736 3.732049 0.000000 3.818357 2.435729 4.595467 3.963803 1.515877 0.000000 2.928652 1.383727 3.480619 3.637433 2.570406 1.436290 0.000000 4.759714 3.297001 6.075563 4.690817 1.556289 2.557499 3.299749 0.000000 5.017489 3.694023 5.512531 5.128836 2.563114 1.412077 2.425709 3.524309 0.000000 3.636649 2.418080 3.548018 4.594149 3.882881 2.494055 1.422490 4.592253 2.816124 0.000000 4.900210 3.715096 4.699183 5.639795 4.414304 2.898518 2.466058 5.209810 2.474872 1.411868 0.000000 5.460034 4.185180 5.557751 5.846855 3.868645 2.469399 2.803521 4.742818 1.416040 2.424435 1.421336 0.000000 5.549545 4.463256 7.038145 5.158162 2.569026 3.923718 4.693714 1.542766 4.857284 6.051407 6.703692 6.167309 0.000000 1.879303 2.913060 2.867210 2.862467 5.090283 5.146002 4.210569 5.318243 6.468745 4.944833 6.327742 6.965419 5.847187 0.000000 5.970421 4.968146 5.408806 6.846606 5.933000 4.417183 3.862420 6.687114 3.869976 2.551327 1.518805 2.563394 8.197553 7.341772 0.000000 2.821957 3.671278 4.099780 3.122949 5.186707 5.631265 4.982995 5.220977 7.025736 5.960757 7.305175 7.745306 5.371672 1.404128 8.454302 0.000000 2.824438 3.597367 3.150850 4.110793 6.174501 6.001594 4.844699 6.301219 7.241287 5.260235 6.661597 7.521958 6.953566 1.404236 7.453287 2.482680 0.000000 4.135638 4.821335 5.237974 4.518464 6.385824 6.873062 6.185049 6.174563 8.275571 7.105693 8.482212 8.978913 6.169679 2.407742 9.576362 1.414022 2.846626 0.000000 4.137316 4.765625 4.541278 5.243448 7.203452 7.176501 6.075051 7.102645 8.457354 6.534804 7.939951 8.788633 7.574275 2.407830 8.713987 2.846703 1.413986 2.458670 0.000000 4.650514 5.271696 5.413547 5.405032 7.290291 7.551126 6.648647 7.042469 8.912694 7.348335 8.757283 9.440501 7.224230 2.771236 9.687564 2.452255 2.452292 1.415037 1.415210 0.000000 4.912137 3.961356 6.037184 4.350737 1.107202 2.154113 3.456254 2.183944 2.666957 4.634398 4.903492 4.071893 2.792380 6.069249 6.394213 6.084585 7.209187 7.293812 8.246340 8.279223 0.000000 3.302995 2.709427 4.640483 2.742382 1.106344 2.158867 2.778006 2.176846 3.364150 4.150239 4.898616 4.557238 2.780260 4.340022 6.388687 4.336459 5.552934 5.598813 6.577123 6.592491 1.781851 0.000000 4.274274 2.668375 5.580704 4.528600 2.176382 2.778053 3.010249 1.106212 3.922191 4.263760 5.105142 4.936241 2.185269 4.570546 6.518350 4.548719 5.420797 5.410742 6.154864 6.145598 3.087670 2.514788 0.000000 5.620552 3.940103 6.798560 5.660044 2.188814 2.791314 3.658460 1.108007 3.363341 4.750456 5.126762 4.511152 2.184957 6.238177 6.540297 6.236096 7.109008 7.145105 7.910996 7.922437 2.535809 3.091755 1.778725 0.000000 5.851402 4.591244 6.455530 5.723468 2.767827 2.166454 3.425046 3.673503 1.096502 3.912455 3.459456 2.175566 4.798905 7.286859 4.738053 7.699623 8.158010 8.948877 9.342206 9.691558 2.431495 3.666664 4.330635 3.369887 0.000000 3.540287 2.620698 3.117321 4.792228 4.735061 3.467930 2.165334 5.334022 3.911194 1.095853 2.188742 3.432905 6.748920 4.638963 2.783316 5.819409 4.680216 6.863973 5.938557 6.910559 5.577701 4.845504 4.821679 5.568977 5.007649 0.000000 6.512040 5.281692 6.523782 6.829099 4.737683 3.452560 3.900199 5.588535 2.175479 3.419878 2.177619 1.096736 6.961220 8.053039 2.766054 8.831934 8.593888 10.072515 9.866263 10.535126 4.751980 5.485038 5.879807 5.222078 2.493098 4.346872 0.000000 6.247195 5.242077 7.696057 5.650621 2.836093 4.247740 5.263677 2.200773 4.949198 6.590888 7.068933 6.331624 1.106694 6.735161 8.570068 6.255939 7.903831 7.111927 8.583909 8.228007 2.606076 3.146986 3.112302 2.554028 4.649376 7.394509 7.005274 0.000000 5.066111 4.361210 6.640977 4.516775 2.827859 4.238216 4.831771 2.196058 5.345457 6.245106 7.050729 6.640732 1.106605 5.221243 8.550387 4.568682 6.419250 5.358229 6.988917 6.524997 3.151267 2.584265 2.545203 3.109311 5.389427 6.843953 7.508814 1.785902 0.000000 6.283084 5.076821 7.779290 6.042395 3.535445 4.748562 5.401728 2.199734 5.646414 6.705176 7.378409 6.890450 1.105540 6.323993 8.830829 5.767226 7.318145 6.350538 7.773207 7.333369 3.810096 3.796502 2.536906 2.532612 5.597335 7.340135 7.667522 1.787474 1.788197 0.000000 6.296995 5.155445 5.722843 7.362282 6.428449 4.939337 4.215132 6.969181 4.534779 2.863789 2.180693 3.313220 8.505697 7.445098 1.105819 8.595394 7.381175 9.604539 8.545866 9.578503 7.000104 6.902160 6.660228 6.775194 5.436835 2.818639 3.561207 8.975713 8.884768 9.027298 0.000000 5.843550 5.212898 5.013461 6.728662 6.406223 4.917511 4.228475 7.299707 4.500331 2.888739 2.176754 3.279422 8.770510 7.274137 1.105986 8.466177 7.329073 9.605118 8.629529 9.673640 6.880923 6.700580 7.100475 7.288548 5.389886 2.870437 3.511336 9.156990 9.005393 9.467667 1.779208 0.000000 6.909880 5.861008 6.397896 7.648087 6.418328 4.925627 4.645044 7.192837 4.081893 3.467435 2.179407 2.668019 8.688279 8.348736 1.103433 9.411494 8.523023 10.564239 9.788717 10.729474 6.722047 6.979537 7.155081 6.921632 4.754549 3.851411 2.409049 8.948100 9.127913 9.327266 1.785297 1.785014 0.000000 2.928112 3.756556 4.401386 2.657267 4.637549 5.313792 4.930358 4.760341 6.701696 6.068001 7.323400 7.573595 4.720974 2.176203 8.583119 1.094470 3.463426 2.199126 3.940727 3.456286 5.413580 3.689617 4.291228 5.839488 7.252891 6.112842 8.632674 5.498786 3.809661 5.223843 8.840140 8.628762 9.468995 0.000000 2.933774 3.630127 2.707058 4.426248 6.417173 5.983017 4.683776 6.668956 7.093388 4.802143 6.156187 7.169504 7.513518 2.177087 6.766637 3.463891 1.094331 3.940547 2.198076 3.455677 7.450732 5.890771 5.801022 7.383532 8.084349 4.052285 8.202100 8.433625 7.081270 7.927652 6.646366 6.557832 7.858954 4.349821 0.000000 4.995943 5.618609 6.205592 5.111276 6.796526 7.479679 6.950943 6.473704 8.891756 7.977527 9.324133 9.709333 6.204964 3.405364 10.487987 2.174082 3.941389 1.094776 3.449961 2.181958 7.620864 5.993891 5.797663 7.460000 9.471243 7.821124 10.792885 7.100137 5.318618 6.295580 10.542813 10.557472 11.444917 2.534194 5.035298 0.000000 4.998364 5.533616 5.142536 6.217443 8.115631 7.968127 6.776798 7.982706 9.189418 7.060424 8.436119 9.395794 8.525251 3.405447 9.058996 3.941460 2.174038 3.449977 1.094769 2.182186 9.180654 7.550922 6.989125 8.721517 10.121220 6.339508 10.449892 9.556011 7.995995 8.672288 8.781972 8.941940 10.150547 5.035472 2.532665 4.353475 0.000000 5.745811 6.297646 6.471040 6.461877 8.255562 8.563333 7.675241 7.890692 9.926548 8.361649 9.768205 10.460178 7.971586 3.866538 10.671485 3.441763 3.441900 2.176478 2.176782 1.095303 9.236837 7.578405 6.977282 8.742816 10.691412 7.897201 11.552852 8.987284 7.271076 7.966864 10.504596 10.672070 11.718257 4.362327 4.361642 2.508697 2.509213 0.000000 C16H18O3S 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 0 272.2343999999998 AuxInfo=1/0/N:13,15,8,20,18,19,5,16,17,12,9,10,11,6,14,7,3,4,2,1/E:(5,6)(8,9)(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:38SOO1O1CC3C3CC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2s6;s5;s6;s7;s10;s9s11;s8;s1;s11;s14;s14;s16;s17;s18s19;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361976 0.1949159 0.1552438 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= 12880 NPrTT= 64734 LenC2= 11210 LenP2D= 34698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.78D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1242.15713808148 -1242.36094718177 -0.203809100289 -1242.32606265772 0.034884524043 -1241.37924490858 0.946817749140 -1241.37918455225 0.000060356338 -1241.81382343807 -0.434638885824 -1241.56364390981 0.250179528259 -1238.37601558399 3.187628325819 -1242.57876371821 -4.202748134221 -1241.87632228217 0.702441436041 -1242.62588449793 -0.749562215760 -1242.54256078942 0.083323708513 -1242.77599462631 -0.233433836891 -1242.73341802634 0.042576599973 -1242.88879930170 -0.155381275360 -1242.90036597743 -0.011566675734 -1242.90308257244 -0.002716595008 -1242.90316389961 -0.000081327166 -1242.90319403888 -0.000030139272 -1242.90319454658 -0.000000507700 -1242.90319478629 -0.000000239711 -1242.90319486457 -0.000000078282 -1242.90319487972 -0.000000015151 -1242.90319488092 -0.000000001197 -1242.90319488104 -0.000000000123 -1242.90319488112 -0.000000000079 -1242.90319488109 0.000000000036 -1242.90319488 27 1.237549816117e+03 -6.208745708410e+03 2.080985204774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085210. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.68D+03 3.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.10D+02 7.02D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.59D+00 2.64D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.37D-03 4.27D-03. 78 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.65D-07 3.92D-05. 10 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.32D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.66D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.325 8.983 223.814 -1.506 18.171 143.935 727.417 -16.399 504.157 78.966 49.343 359.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3378S Thu Mar 8 00:13:13 2018 -88.28747 -18.79204 -18.78086 -18.78017 -9.97068 -9.96003 -9.94383 -9.94370 -9.93851 -9.93842 -9.93792 -9.92210 -9.91971 -9.91333 -9.90941 -9.90800 -9.89473 -9.89149 -9.88724 -9.87842 -7.87953 -5.89985 -5.89775 -5.89581 -0.97853 -0.92781 -0.88860 -0.81415 -0.78033 -0.72627 -0.72397 -0.71005 -0.68806 -0.66735 -0.63883 -0.63774 -0.59037 -0.58057 -0.55792 -0.54638 -0.52792 -0.50946 -0.49786 -0.45919 -0.44381 -0.44024 -0.43709 -0.43378 -0.41933 -0.40891 -0.39875 -0.39494 -0.39351 -0.37800 -0.37522 -0.36786 -0.36089 -0.35460 -0.34930 -0.34664 -0.33687 -0.33570 -0.32575 -0.31840 -0.30566 -0.29443 -0.29301 -0.28232 -0.27623 -0.26421 -0.26118 -0.25590 -0.25511 -0.25078 -0.23304 -0.22145 -0.20778 -0.14592 -0.08495 -0.06836 -0.04017 -0.03927 -0.02862 0.00218 0.01247 0.07070 0.08013 0.09222 0.09450 0.09725 0.10466 0.11155 0.11478 0.12215 0.12824 0.12849 0.13976 0.14028 0.14473 0.15091 0.15684 0.16211 0.17047 0.17896 0.17963 0.18202 0.19287 0.19476 0.20138 0.21153 0.21537 0.21938 0.23023 0.23637 0.24660 0.24744 0.25026 0.25505 0.26431 0.26818 0.27656 0.28729 0.29326 0.29931 0.30291 0.31132 0.31425 0.32004 0.32586 0.33040 0.33725 0.34741 0.35049 0.35270 0.36133 0.36697 0.36905 0.37733 0.38113 0.38352 0.38751 0.39022 0.39956 0.40150 0.40425 0.41454 0.41843 0.43332 0.43670 0.43839 0.44645 0.45153 0.46041 0.47328 0.47685 0.48750 0.51366 0.53572 0.54925 0.56459 0.56609 0.57724 0.58685 0.59399 0.61122 0.62599 0.63641 0.64071 0.65011 0.67621 0.67659 0.69004 0.69961 0.71683 0.73976 0.74678 0.75682 0.77008 0.78899 0.81017 0.82692 0.84734 0.86909 0.88070 0.89113 0.89319 0.90830 0.91650 0.94371 0.95741 0.96777 0.98768 1.00599 1.00931 1.01574 1.03152 1.04145 1.06291 1.06664 1.07155 1.08829 1.10165 1.10803 1.12700 1.13874 1.15823 1.16478 1.18802 1.22216 1.23092 1.24941 1.27962 1.29895 1.32088 1.40159 1.42558 1.44458 1.45573 1.51581 1.74745 5.07372 5.11739 5.13495 7.35769 22.25188 22.31485 22.49765 22.52380 22.53110 22.56052 22.58292 22.60489 22.62821 22.63976 22.65518 22.66982 22.68487 22.69985 22.74140 22.78529 41.40013 41.42921 41.55116 191.59477 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 S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.945985 -0.386296 -0.502868 -0.507196 -0.520122 0.392720 0.153955 -0.366491 -0.394345 -0.454446 0.475225 -0.426363 -0.690812 -0.036503 -0.803061 -0.249292 -0.241996 -0.198829 -0.199561 -0.215015 0.199007 0.236473 0.235108 0.203564 0.239459 0.255117 0.231880 0.209571 0.211790 0.218544 0.231469 0.240034 0.221962 0.283254 0.281745 0.243574 0.243364 0.239399 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 S O O O C C C C C C C C C C C C C C C C 0.945985 -0.386296 -0.502868 -0.507196 -0.084641 0.392720 0.153955 0.072180 -0.154887 -0.199329 0.475225 -0.194484 -0.050906 -0.036503 -0.109596 0.033962 0.039749 0.044745 0.043802 0.024384 0.00000 5.31932120e-01 3.28390989e-01 -1.41950903e+00 3.54325313e+02 8.98305638e+00 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