Gaussian 09 GINC-KIMIK2028 CBGUSER 000149376 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.20439999999985 0 1 AuxInfo=1/0/N:19,10,9,17,18,14,15,11,12,16,8,13,7,6,3,4,5,2,1/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.2,15.1,16.1,17.1/rA:35SOO1O1O1NN2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s3s6;s6;s8;s9;s6s10;s2s8;s1;s13;s13;;s14s16;s15s16;s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18068.inp" -scrdir="/scratch/" chk=000149376.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149376 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 4 5 13 12 7 7 8 11 9 12 20 10 21 22 11 23 24 25 26 27 28 14 15 17 29 18 30 17 18 19 31 32 33 34 35 1.6367 1.4499 1.4507 1.7652 1.4156 1.2349 1.309 1.4686 1.4667 1.5264 1.5258 1.1003 1.5216 1.0949 1.0977 1.525 1.0952 1.0957 1.0958 1.0987 1.0957 1.0966 1.3854 1.3853 1.3949 1.0857 1.395 1.0856 1.3948 1.3949 1.4915 1.0869 1.0869 1.0954 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 5 1 7 7 8 3 6 6 6 9 9 12 8 8 8 10 10 21 9 9 9 11 11 23 6 6 6 10 10 25 2 2 2 8 8 27 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 33 33 34 1 1 1 1 1 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 12 8 11 11 6 9 12 20 12 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 8 27 28 27 28 28 14 15 15 17 29 29 18 30 30 18 19 19 16 31 31 16 32 32 33 34 35 34 35 35 108.9982 107.8344 104.2748 121.4763 105.9559 106.9952 118.9848 115.575 115.1175 106.473 109.9118 101.6866 113.8311 111.369 111.3966 108.3702 109.845 104.5187 112.3577 111.3447 111.5841 109.3224 107.7127 105.467 110.6378 110.6478 111.7948 110.3731 107.9434 105.1342 111.5837 111.9295 111.1101 109.0677 108.0106 108.5152 109.0615 109.3242 110.6168 111.0108 108.284 119.2784 119.3356 121.386 119.3094 121.8479 118.8409 119.2972 121.8965 118.8042 120.0002 120.0078 119.9919 120.0008 119.32 120.6792 120.0064 119.3214 120.6721 111.1399 111.1514 110.073 106.9861 108.6965 108.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 13 2 2 4 4 5 5 1 1 1 8 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 12 12 12 20 20 20 6 6 6 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 15 15 1 1 14 14 13 13 29 29 13 13 30 30 18 18 19 19 17 17 19 19 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 13 13 13 13 13 13 12 12 12 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 12 12 12 14 15 14 15 14 15 8 27 28 3 3 9 12 20 9 12 20 10 25 26 10 25 26 10 21 22 10 21 22 10 21 22 2 27 28 2 27 28 2 27 28 11 23 24 11 23 24 11 23 24 6 25 26 6 25 26 6 25 26 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 33 34 35 33 34 35 67.1901 -66.509 179.995 89.9987 -89.9874 -155.0332 24.9807 -24.0943 155.9196 179.9949 -59.435 58.7883 145.1393 -90.0016 170.7701 -69.3204 55.5233 41.5542 161.4637 -73.6926 -160.7173 78.7366 -42.4422 -31.2372 -151.7832 87.038 -35.3256 -156.4839 82.59 -156.939 81.9028 -39.0234 82.1103 -39.048 -159.9741 -174.7285 65.6701 -54.5659 -60.4671 179.9314 59.6955 59.6169 -59.9846 179.7795 16.9779 138.0333 -102.381 138.6472 -100.2974 19.2883 -102.3121 18.7433 138.329 7.8708 128.7286 -112.3164 -112.4273 8.4304 127.3854 127.4117 -111.7306 7.2244 -179.977 -0.4755 0.0088 179.5103 179.985 0.5248 -0.0008 -179.461 -0.0148 -179.9991 -179.5315 0.4843 -0.0011 -179.9942 179.4759 -0.5172 0.0131 179.9971 -179.9765 0.0076 -0.005 179.988 179.9845 -0.0225 -149.3101 -30.2684 90.2121 30.7004 149.7421 -89.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9537 LenP2D= 29901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00256 0.00355 0.00496 0.00607 0.00836 0.00898 0.01485 0.01630 0.01747 0.02156 0.02157 0.02159 0.02181 0.02215 0.02225 0.02272 0.02714 0.03059 0.03883 0.04196 0.04703 0.04964 0.05285 0.05551 0.05864 0.05923 0.05981 0.06566 0.06885 0.07074 0.07143 0.07158 0.07328 0.08426 0.09248 0.10464 0.10706 0.10871 0.13018 0.13289 0.13637 0.15961 0.15998 0.16000 0.16000 0.16001 0.16003 0.16017 0.16301 0.19498 0.19713 0.21394 0.21999 0.22177 0.22351 0.22978 0.23351 0.23964 0.24640 0.24992 0.24998 0.27468 0.28407 0.29116 0.29244 0.29447 0.31166 0.33451 0.33496 0.33797 0.33814 0.34000 0.34108 0.34148 0.34179 0.34199 0.34207 0.34237 0.34287 0.34339 0.34536 0.35172 0.35180 0.35315 0.35331 0.35704 0.40632 0.42461 0.43002 0.43440 0.46487 0.46596 0.47941 0.48066 0.49886 0.72385 0.88427 0.95610 RFO step: Lambda=-6.21975165D-08. 1 2 3 0.00243386 0.00000837 0.00000000 0.00000178 0.00000036 0.00000036 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 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 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 3.54882 3.06085 3.06173 3.53209 2.79855 2.44620 2.58054 2.81788 2.81450 2.92939 2.91318 2.09189 2.93691 2.08022 2.08972 2.92404 2.08318 2.08839 2.09151 2.08546 2.08650 2.09356 2.65224 2.65262 2.66774 2.06820 2.66722 2.06823 2.68472 2.68514 2.86669 2.07063 2.07067 2.08550 2.08524 2.09227 1.89328 1.87872 1.68275 2.10276 1.93008 1.92791 1.96535 2.09607 2.19202 1.99238 1.98508 1.78530 1.93273 1.91198 1.99800 1.93642 1.89660 1.82196 1.94791 1.90900 1.97499 1.92957 1.88010 1.82162 1.96081 1.92597 1.95447 1.91768 1.88334 1.78721 1.91574 1.91037 1.97169 2.00280 1.87390 1.81496 1.93210 1.93259 1.93881 1.92176 1.92148 2.06118 2.06034 2.16156 2.04993 2.10674 2.12640 2.04967 2.10731 2.12611 2.07332 2.10511 2.10448 2.11578 2.08090 2.08650 2.11610 2.08056 2.08652 1.94791 1.94819 1.93137 1.88862 1.87181 1.87253 1.05451 -1.24709 3.04844 1.57231 -1.58460 -2.74715 0.37913 -0.37478 2.75150 3.01450 -1.18524 0.95087 -3.11257 -0.05485 -3.02988 -0.89350 1.19814 0.18644 2.32282 -1.86872 -2.86520 1.31947 -0.73306 0.19687 -1.90165 2.32901 -0.49190 -2.63115 1.57331 -2.58324 1.56069 -0.51803 1.54576 -0.59349 -2.67221 -3.10482 1.09949 -1.03376 -1.09788 3.10643 0.97318 1.07754 -1.00134 -3.13459 0.62879 2.75009 -1.43055 2.75023 -1.41165 0.69090 -1.42233 0.69898 2.80152 -0.49827 1.56094 -2.56621 -2.62376 -0.56455 1.59149 1.56674 -2.65724 -0.50120 3.12649 0.00010 0.00117 -3.12522 -3.12589 0.00185 -0.00056 3.12718 -0.00029 3.14115 3.12592 -0.01583 -0.00094 -3.14101 -3.12853 0.01459 -0.00112 3.14063 -3.11752 0.02423 0.00176 -3.14136 3.11817 -0.02496 -2.62336 -0.50739 1.57676 0.54388 2.65985 -1.53919 -0.00006 0.00004 0.00008 0.00004 0.00008 -0.00001 -0.00008 -0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00008 0.00005 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00450 0.00456 0.00448 -0.00033 -0.00031 -0.00015 -0.00012 -0.00012 -0.00010 -0.00207 -0.00223 -0.00217 0.00033 -0.00063 -0.00096 -0.00078 -0.00088 -0.00011 0.00008 -0.00003 0.00109 0.00104 0.00117 0.00018 0.00013 0.00026 0.00000 -0.00007 -0.00011 -0.00009 -0.00016 -0.00020 0.00005 -0.00001 -0.00005 -0.00133 -0.00137 -0.00134 -0.00121 -0.00125 -0.00123 -0.00135 -0.00139 -0.00137 0.00006 0.00007 0.00009 0.00008 0.00008 0.00010 0.00008 0.00009 0.00010 -0.00016 0.00004 -0.00025 -0.00018 0.00002 -0.00027 -0.00019 0.00001 -0.00028 -0.00003 -0.00001 -0.00005 -0.00004 0.00000 0.00002 0.00002 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00071 0.00071 0.00072 0.00069 0.00069 0.00070 3.54935 3.06076 3.06181 3.53221 2.79860 2.44601 2.58054 2.81778 2.81422 2.92941 2.91314 2.09195 2.93692 2.08023 2.08975 2.92409 2.08317 2.08841 2.09155 2.08551 2.08652 2.09358 2.65224 2.65262 2.66776 2.06821 2.66722 2.06824 2.68472 2.68515 2.86670 2.07063 2.07067 2.08551 2.08524 2.09228 1.89348 1.87852 1.68270 2.10272 1.93004 1.92806 1.96503 2.09597 2.19203 1.99241 1.98513 1.78531 1.93274 1.91206 1.99815 1.93631 1.89647 1.82191 1.94791 1.90905 1.97507 1.92949 1.88010 1.82152 1.96086 1.92598 1.95451 1.91770 1.88332 1.78725 1.91592 1.91041 1.97164 2.00284 1.87370 1.81507 1.93217 1.93249 1.93859 1.92183 1.92154 2.06121 2.06025 2.16161 2.04990 2.10676 2.12642 2.04964 2.10730 2.12616 2.07332 2.10510 2.10449 2.11579 2.08090 2.08650 2.11611 2.08056 2.08652 1.94790 1.94818 1.93137 1.88864 1.87181 1.87254 1.05901 -1.24253 3.05292 1.57198 -1.58490 -2.74729 0.37901 -0.37490 2.75140 3.01243 -1.18746 0.94870 -3.11224 -0.05548 -3.03084 -0.89428 1.19726 0.18634 2.32290 -1.86875 -2.86411 1.32051 -0.73189 0.19705 -1.90152 2.32927 -0.49191 -2.63122 1.57320 -2.58334 1.56053 -0.51823 1.54581 -0.59350 -2.67227 -3.10615 1.09812 -1.03510 -1.09910 3.10517 0.97195 1.07618 -1.00273 -3.13595 0.62885 2.75016 -1.43046 2.75031 -1.41156 0.69100 -1.42225 0.69907 2.80163 -0.49843 1.56098 -2.56645 -2.62395 -0.56453 1.59122 1.56655 -2.65722 -0.50147 3.12646 0.00009 0.00112 -3.12526 -3.12589 0.00188 -0.00054 3.12723 -0.00025 3.14118 3.12595 -0.01581 -0.00093 -3.14098 -3.12854 0.01460 -0.00113 3.14063 -3.11755 0.02421 0.00174 -3.14140 3.11816 -0.02497 -2.62265 -0.50668 1.57748 0.54457 2.66053 -1.53849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.009640 0.002435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552740e-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 1 1 1 1 2 3 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 2 4 5 13 12 7 7 8 11 9 12 20 10 21 22 11 23 24 25 26 27 28 14 15 17 29 18 30 17 18 19 31 32 33 34 35 1.878 1.6197 1.6202 1.8691 1.4809 1.2945 1.3656 1.4912 1.4894 1.5502 1.5416 1.107 1.5541 1.1008 1.1058 1.5473 1.1024 1.1051 1.1068 1.1036 1.1041 1.1079 1.4035 1.4037 1.4117 1.0944 1.4114 1.0945 1.4207 1.4209 1.517 1.0957 1.0957 1.1036 1.1035 1.1072 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 7 7 8 3 6 6 6 9 9 12 8 8 8 10 10 21 9 9 9 11 11 23 6 6 6 10 10 25 2 2 2 8 8 27 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 33 33 34 1 1 1 1 1 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 12 8 11 11 6 9 12 20 12 20 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 8 27 28 27 28 28 14 15 15 17 29 29 18 30 30 18 19 19 16 31 31 16 32 32 33 34 35 34 35 35 108.4772 107.6427 96.4144 120.4793 110.5856 110.4614 112.6063 120.0961 125.5934 114.1551 113.7365 102.2899 110.7374 109.5484 114.4772 110.9488 108.6671 104.3907 111.6071 109.3778 113.1586 110.5564 107.7216 104.3709 112.3461 110.3498 111.9831 109.8747 107.9073 102.3999 109.7641 109.4564 112.9692 114.7522 107.3667 103.9893 110.7011 110.729 111.0857 110.109 110.0924 118.0967 118.0486 123.8484 117.4525 120.7076 121.834 117.4375 120.7402 121.8174 118.7925 120.6137 120.5779 121.2253 119.2269 119.5479 121.2438 119.2072 119.549 111.6072 111.6231 110.6594 108.2098 107.247 107.2879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 13 2 2 4 4 5 5 1 1 1 8 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 12 12 12 20 20 20 6 6 6 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 15 15 1 1 14 14 13 13 29 29 13 13 30 30 18 18 19 19 17 17 19 19 17 17 17 18 18 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 13 13 13 13 13 13 12 12 12 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 12 12 12 14 15 14 15 14 15 8 27 28 3 3 9 12 20 9 12 20 10 25 26 10 25 26 10 21 22 10 21 22 10 21 22 2 27 28 2 27 28 2 27 28 11 23 24 11 23 24 11 23 24 6 25 26 6 25 26 6 25 26 17 29 17 29 18 30 18 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 33 34 35 33 34 60.4189 -71.4528 174.6626 90.0865 -90.7907 -157.4 21.7228 -21.4735 157.6493 172.718 -67.909 54.4808 -178.337 -3.1428 -173.5993 -51.1939 68.6482 10.6825 133.0879 -107.07 -164.1639 75.5998 -42.0011 11.2798 -108.9565 133.4426 -28.1839 -150.754 90.144 -148.0089 89.421 -29.6809 88.5656 -34.0045 -153.1064 -177.8931 62.9962 -59.2299 -62.9041 177.9851 55.7591 61.7383 -57.3725 -179.5985 36.0268 157.5687 -81.9644 157.5767 -80.8814 39.5855 -81.4932 40.0487 160.5155 -28.5488 89.4353 -147.0329 -150.3305 -32.3464 91.1854 89.7676 -152.2484 -28.7165 179.1349 0.0058 0.067 -179.0621 -179.1006 0.1061 -0.0323 179.1744 -0.0166 179.9745 179.102 -0.9069 -0.0539 -179.9665 -179.2515 0.8359 -0.0643 179.9447 -178.6208 1.3882 0.1008 -179.9869 178.6578 -1.4299 -150.3072 -29.0714 90.3416 31.1622 152.398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.20439999999985 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8.729663 10.056050 2.965798 2.470827 3.095525 1.784856 0.000000 6.556174 5.164297 2.957289 7.203210 6.427732 2.134942 2.968142 3.158576 2.977893 2.226164 1.106777 4.019068 7.834379 8.157123 8.707077 10.113972 9.334328 9.812745 11.460047 4.002701 4.027555 2.999424 2.458545 3.088503 0.000000 7.309944 5.667577 2.579200 7.814604 7.531021 2.128627 2.762298 3.311776 3.396960 2.245453 1.103578 4.567958 8.422388 8.863002 9.073962 10.517487 9.924007 10.110725 11.792916 3.700814 4.250235 3.946328 2.821000 2.438504 1.781008 0.000000 3.074046 2.137351 3.951619 2.994651 3.902785 2.790451 2.722900 2.195524 3.552323 4.575491 4.197853 1.104130 4.526491 5.513420 4.986751 7.084292 6.725567 6.306469 8.541860 2.500909 4.067545 3.714002 5.473024 5.048238 4.558342 4.913156 0.000000 2.953917 2.140544 4.256328 3.567299 2.993602 2.747265 3.226373 2.185913 2.828262 3.940959 3.704066 1.107862 4.540364 5.138470 5.450470 7.181224 6.475280 6.722356 8.661148 3.089979 3.521437 2.460358 4.557844 4.738631 3.719026 4.679448 1.812982 0.000000 2.929470 3.597899 8.907754 4.419146 2.699577 6.933593 7.747542 5.613119 5.284559 6.774505 7.541696 4.836623 2.176336 1.094445 3.459647 3.468096 2.195592 3.931290 4.746178 5.927188 4.850876 4.809173 7.015812 7.296270 7.695978 8.579530 5.556423 4.824905 0.000000 2.929098 3.610417 8.445284 2.704190 4.419952 6.970094 7.169564 5.692947 6.406023 7.845167 8.188615 4.732248 2.176874 3.459873 1.094462 3.468169 3.931702 2.195182 4.745586 5.395134 6.069972 6.532219 8.617291 8.039064 8.689176 8.957458 4.600117 5.392509 4.349076 0.000000 4.985580 5.508972 10.988264 6.216983 5.138611 8.915117 9.776809 7.479686 7.063697 8.475988 9.479141 6.925440 3.402210 2.168894 3.933244 2.180448 1.095730 3.439695 2.756316 7.514227 6.323634 6.811216 8.689687 8.758600 9.788538 10.442109 7.576978 7.138799 2.524177 5.027410 0.000000 4.984605 5.517273 10.617359 5.141042 6.215720 8.944020 9.326054 7.540309 7.937911 9.354294 10.001881 6.853062 3.401930 3.932898 2.168448 2.180677 3.439685 1.095749 2.755826 7.103161 7.301261 8.119754 10.027464 9.387192 10.587226 10.755385 6.906693 7.533658 5.027016 2.523315 4.346574 0.000000 6.675847 7.023678 12.309022 7.259182 7.592294 10.399759 11.026954 8.921407 8.924596 10.271105 11.214611 8.473626 4.834791 4.614247 4.111575 2.179945 3.425373 2.720952 1.103600 8.497477 8.070895 9.081886 10.763135 10.222396 11.810146 11.986132 8.775297 9.090892 5.576116 4.836005 3.747469 2.519524 0.000000 6.676133 7.029596 12.454241 7.594997 7.250912 10.403109 11.198126 8.914188 8.633022 9.970651 11.041841 8.506418 4.834995 4.106770 4.618963 2.180039 2.713281 3.431706 1.103463 8.657610 7.742400 8.641112 10.291747 10.011061 11.536839 11.888554 9.007156 8.965294 4.829120 5.582428 2.504847 3.757507 1.787924 0.000000 6.633821 7.383995 12.900750 7.260380 7.266882 10.986190 11.617159 9.511025 9.460755 10.900454 11.801380 8.848986 4.803135 4.347739 4.336515 2.170773 3.083176 3.067396 1.107184 9.271427 8.689640 9.412736 11.312207 11.018299 12.256539 12.674003 9.187994 9.284987 5.194604 5.178231 3.197258 3.170341 1.779986 1.780343 0.000000 0.6812494 0.1375968 0.1277403 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9419 LenP2D= 29322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.12852434357 -1273.33892989341 -0.210405549832 -1273.41043241925 -0.071502525839 -1272.23899007847 1.171442340778 -1273.62886948552 -1.389879407052 -1273.64022255792 -0.011353072397 -1273.72446589403 -0.084243336109 -1273.77454640202 -0.050080507993 -1273.78092819399 -0.006381791971 -1273.78126976488 -0.000341570889 -1273.78129213939 -0.000022374508 -1273.78129593341 -0.000003794020 -1273.78129833644 -0.000002403029 -1273.78137187673 -0.000073540298 -1273.78137211752 -0.000000240781 -1273.78137196941 0.000000148102 -1273.78137222980 -0.000000260392 -1273.78137226572 -0.000000035911 -1273.78137226705 -0.000000001333 -1273.78137226724 -0.000000000190 -1273.78137226726 -0.000000000017 -1273.78137226727 -0.000000000015 -1273.78137227 22 1.271425185197e+03 -6.195770610663e+03 2.048248887451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67619413e+00 -2.92806930e+00 -4.64267098e-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 16 8 8 8 8 7 7 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 -0.055459444 -0.075496717 -0.028895500 0.023052899 -0.077435796 -0.032498688 0.069541407 0.033501894 0.010310122 0.010740300 0.142009585 -0.109448866 0.017700818 0.026143369 0.175763408 -0.056578117 -0.068723419 0.043909758 -0.016490065 0.065281790 -0.058723870 -0.020946803 -0.009405844 -0.002911953 -0.010348563 -0.006491957 0.006418544 0.001433411 -0.014603064 0.003286585 0.025187151 -0.018376205 0.016566667 0.034181624 0.021495381 0.000970182 -0.012982217 -0.021742348 -0.007175858 0.000561841 -0.008996772 0.016544115 -0.000140022 0.005145640 -0.018403009 -0.012332623 -0.009158206 -0.003453440 0.003072827 0.000621774 0.008556106 0.003032200 0.006399583 -0.005657942 -0.003685267 -0.007275786 -0.002840941 -0.002455598 0.002450421 -0.009119212 -0.005383365 0.001078655 -0.001204598 -0.002600212 0.004880394 0.002727660 0.002154733 -0.003023418 0.002871241 0.001321261 -0.004749370 -0.002632579 0.004821356 0.002467042 0.000580078 0.002140391 0.004672783 -0.009123401 0.003743321 0.007176271 -0.004725956 0.005732743 -0.000253574 0.007115403 0.005459996 0.002702096 0.004660364 0.005282516 0.005271250 -0.001630085 -0.003035419 -0.003607671 0.003094854 -0.003104836 -0.000484174 -0.004628615 -0.002938026 0.000216236 -0.005491939 -0.002735709 -0.003710402 0.004279142 -0.007944508 0.002020560 0.000912224 0.175763408 0.032635094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.92592964863 -1273.92597916311 -0.000049514475 -1273.92596553247 0.000013630636 -1273.92598022101 -0.000014688539 -1273.92598059620 -0.000000375186 -1273.92598065917 -0.000000062973 -1273.92598066933 -0.000000010155 -1273.92598067238 -0.000000003052 -1273.92598067253 -0.000000000147 -1273.92598067259 -0.000000000070 -1273.92598067257 0.000000000020 -1273.92598067 11 1.268792142296e+03 -6.076631760785e+03 1.990860556901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 0.74108 1.22730 0.97848 1.00432 1.16228 0.55014 1.79738 1.79606 1.79621 0.20992 0.20905 0.20814 0.69328 0.68726 0.70031 0.55935 0.40164 0.29201 1.13270 0.85905 0.96390 0.96676 0.95942 1.06624 1.28047 0.26712 0.43137 0.49208 1.13272 0.85895 0.98672 0.93375 0.91360 1.26326 1.11975 0.20070 0.45999 0.41704 1.13288 0.85885 0.98393 1.01603 1.21368 0.94336 1.09764 0.49093 0.33835 0.42608 1.13288 0.85886 0.98341 1.01479 1.20803 1.23139 0.81631 0.49014 0.49010 0.27952 1.15945 0.83076 0.84973 0.69697 0.95139 0.97757 1.07620 0.13557 0.15004 0.30185 1.16042 0.82971 0.95283 0.86109 0.94626 0.91274 0.84524 0.03500 0.19290 0.22854 1.17439 0.81408 0.73883 0.55226 0.75065 0.88586 0.94685 -0.02823 0.02847 0.16087 1.17429 0.81424 0.72607 0.63246 0.89409 0.87030 0.90055 0.13278 0.13676 0.17063 1.17428 0.81426 0.72404 0.63322 0.83766 0.89008 0.93636 0.06052 0.13233 0.24820 1.17432 0.81430 0.73646 0.61968 0.90442 0.80816 0.92009 0.10540 0.10217 0.19810 1.17442 0.81412 0.75014 0.62849 0.68822 0.91817 0.97877 0.00317 0.12217 0.21279 1.17443 0.81391 0.75192 0.57896 0.78982 0.85750 0.93168 0.02964 0.10936 -0.00138 1.17439 0.81405 0.75667 0.54065 0.87837 0.81231 0.92153 0.08403 0.08832 0.17070 1.17439 0.81405 0.75683 0.54110 0.87337 0.84628 0.89235 0.06386 0.19270 0.08313 1.17447 0.81405 0.76403 0.38660 0.86180 0.81055 0.88436 -0.02709 0.03046 -0.15074 1.17440 0.81406 0.75397 0.55039 0.86893 0.84143 0.89875 0.11274 0.22688 0.11873 1.17440 0.81406 0.75404 0.55094 0.87117 0.82605 0.91192 0.12489 0.14014 0.18813 1.17418 0.81434 0.72350 0.73404 0.88415 0.91623 0.93582 0.16075 0.21205 0.24101 0.51394 0.22069 0.51307 0.23848 0.51260 0.25541 0.51286 0.25149 0.51393 0.25374 0.51013 0.24059 0.50838 0.22561 0.51090 0.21920 0.51024 0.26552 0.50708 0.20933 0.50684 0.20817 0.51393 0.23884 0.51377 0.23841 0.50893 0.25863 0.50918 0.25940 0.50493 0.24835 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 S O O O O N N 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 0.985786 -0.419124 -0.286482 -0.501728 -0.505411 -0.129535 0.035269 -0.024020 -0.452170 -0.450947 -0.383108 -0.290458 -0.035845 -0.241010 -0.238056 0.451502 -0.360259 -0.355748 -0.796071 0.265373 0.248449 0.231984 0.235649 0.232332 0.249279 0.266005 0.269903 0.224243 0.283592 0.284990 0.247224 0.247816 0.232440 0.231417 0.246719 0.00000 -2.51124758e+00 -2.93542558e+00 1.36930324e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3830 -7.4611 0.0348 9.8189 -112.9416 -126.3669 -120.5753 -9.6733 14.5902 -3.0687 7.0196 -6.4056 -0.6140 -9.6733 14.5902 -3.0687 -290.6821 -55.2646 -21.0997 12.7448 -129.0514 40.8444 -13.3419 -20.5205 1.0302 24.1016 -9273.2945 -1514.7535 -713.0289 -176.6117 533.7388 85.9426 0.2798 121.8621 -38.9770 -1683.5983 -1562.5927 -363.6922 44.0935 33.7607 15.3197 0 -1273.9259807 5.799E-9 2.565E-5 5.2189298,-4.7624405,-0.4564893,-7.1918574,10.8474899,-2.2814854 C01 [X(C12H16N2O4S1)] -2.5112476 -2.9354256 0.013693 @ 0.000054948 -0.000059640 -0.000055818 -0.000118714 0.000016622 -0.000024555 -0.000015600 0.000006257 -0.000004807 -0.000004802 0.000032684 -0.000021212 0.000022687 0.000007462 0.000075892 0.000044521 0.000028103 -0.000014227 -0.000017908 -0.000070686 0.000041406 0.000022041 0.000034198 0.000023085 -0.000008520 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268.20439999999985 AuxInfo=1/0/N:19,10,9,17,18,14,15,11,12,16,8,13,7,6,3,4,5,2,1/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.2,15.1,16.1,17.1/rA:35SOO1O1O1NN2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s3s6;s6;s8;s9;s6s10;s2s8;s1;s13;s13;;s14s16;s15s16;s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149376 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:19,10,9,17,18,14,15,11,12,16,8,13,7,6,3,4,5,2,1/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.2,15.1,16.1,17.1/rA:35SOO1O1O1NN2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s3s6;s6;s8;s9;s6s10;s2s8;s1;s13;s13;;s14s16;s15s16;s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18999.inp" -scrdir="/scratch/" chk=000149376-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 000149376 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000028 0.078088 0.029066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.407663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.0530618023 230 532 230 75 75 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 35 35 35 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 0 268.20439999999985 AuxInfo=1/0/N:19,10,9,17,18,14,15,11,12,16,8,13,7,6,3,4,5,2,1/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.2,15.1,16.1,17.1/rA:35SOO1O1O1NN2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s3s6;s6;s8;s9;s6s10;s2s8;s1;s13;s13;;s14s16;s15s16;s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.877953 0.000000 6.870962 5.585674 0.000000 1.619733 2.842233 6.854406 0.000000 1.620199 2.827736 7.220363 2.812614 0.000000 5.288988 3.729366 2.227896 5.692344 5.659512 0.000000 5.667826 4.335330 1.294475 5.686859 6.154621 1.365562 0.000000 4.125665 2.381895 3.614518 4.742031 4.675457 1.491158 2.475983 0.000000 4.633262 2.944437 4.570542 5.651102 4.837847 2.368678 3.677793 1.550168 0.000000 6.132640 4.424720 4.192605 7.036743 6.271174 2.366894 3.686662 2.452734 1.554144 0.000000 6.355179 4.759237 2.754393 6.976684 6.483622 1.489368 2.539778 2.501874 2.450169 1.547334 0.000000 2.803204 1.480927 4.173936 3.304599 3.397580 2.495589 2.957625 1.541591 2.599961 3.801158 3.688621 0.000000 1.869100 2.793659 8.317235 2.871587 2.869813 6.522903 7.056088 5.143303 5.390243 6.935841 7.489848 4.174944 0.000000 2.816790 3.539722 9.083745 4.111698 3.150781 7.130162 7.859074 5.727490 5.593361 7.117929 7.877453 4.933969 1.403506 0.000000 2.816259 3.547264 8.828898 3.153645 4.110935 7.150815 7.540536 5.772657 6.225671 7.719349 8.237569 4.876212 1.403704 2.476873 0.000000 4.664402 5.232666 10.743133 5.444909 5.442924 8.815460 9.463026 7.340597 7.332270 8.789933 9.645301 6.704836 2.795403 2.467935 2.468114 0.000000 4.126805 4.721083 10.281416 5.248209 4.543804 8.274680 9.037972 6.821416 6.609177 8.081828 8.978484 6.173558 2.406159 1.411708 2.837514 1.420690 0.000000 4.126098 4.726650 10.059877 4.546029 5.246615 8.292381 8.765971 6.859050 7.145881 8.609984 9.292302 6.128045 2.405899 2.837149 1.411431 1.420915 2.445794 0.000000 6.181002 6.682648 12.137899 6.910845 6.909103 10.178473 10.858728 8.691547 8.600728 9.998455 10.951762 8.158972 4.312181 3.856022 3.855772 1.516987 2.552379 2.552117 0.000000 4.426593 2.611081 3.999905 4.904208 5.281554 2.133919 2.840836 1.106982 2.203517 2.948933 3.142163 2.166637 5.168784 5.850652 5.550316 7.122088 6.797382 6.544176 8.399626 0.000000 4.632339 2.938292 5.523175 5.777965 4.971573 3.307362 4.558805 2.207158 1.100805 2.229974 3.420231 3.117231 4.996089 5.068771 5.769070 6.600672 5.916799 6.519718 7.776822 2.427063 0.000000 4.345199 2.977719 4.937610 5.498566 4.190054 2.865590 4.099186 2.182528 1.105831 2.201168 2.876140 2.654377 5.239003 5.308421 6.270048 7.318553 6.427152 7.232171 8.630568 3.070826 1.782053 0.000000 6.735431 5.145263 4.964292 7.776672 6.649628 3.307928 4.605620 3.418631 2.221111 1.102370 2.210541 4.609720 7.490368 7.488871 8.387552 9.254428 8.423791 9.222460 10.419815 3.995954 2.743460 2.464209 0.000000 6.688659 4.870762 4.546005 7.537568 7.026318 2.866047 4.059715 2.879742 2.198003 1.105129 2.185918 4.377837 7.306332 7.517670 7.938119 8.934931 8.353694 8.729664 10.056050 2.965798 2.470827 3.095525 1.784855 0.000000 6.556174 5.164297 2.957289 7.203210 6.427732 2.134942 2.968142 3.158576 2.977893 2.226163 1.106777 4.019068 7.834379 8.157123 8.707077 10.113972 9.334328 9.812745 11.460046 4.002701 4.027555 2.999423 2.458544 3.088502 0.000000 7.309945 5.667576 2.579200 7.814604 7.531021 2.128627 2.762299 3.311777 3.396961 2.245453 1.103578 4.567959 8.422388 8.863002 9.073963 10.517487 9.924007 10.110726 11.792916 3.700814 4.250235 3.946328 2.821000 2.438504 1.781008 0.000000 3.074047 2.137351 3.951619 2.994651 3.902786 2.790452 2.722900 2.195524 3.552324 4.575492 4.197853 1.104131 4.526491 5.513421 4.986752 7.084293 6.725568 6.306469 8.541860 2.500910 4.067545 3.714002 5.473024 5.048238 4.558342 4.913157 0.000000 2.953918 2.140544 4.256327 3.567299 2.993603 2.747265 3.226372 2.185913 2.828262 3.940959 3.704066 1.107863 4.540364 5.138471 5.450471 7.181225 6.475280 6.722357 8.661148 3.089979 3.521438 2.460358 4.557843 4.738631 3.719026 4.679448 1.812983 0.000000 2.929471 3.597900 8.907754 4.419146 2.699577 6.933593 7.747542 5.613119 5.284559 6.774505 7.541697 4.836623 2.176336 1.094446 3.459647 3.468096 2.195592 3.931290 4.746178 5.927187 4.850876 4.809173 7.015812 7.296270 7.695978 8.579530 5.556424 4.824905 0.000000 2.929098 3.610417 8.445284 2.704190 4.419952 6.970094 7.169563 5.692946 6.406023 7.845166 8.188615 4.732247 2.176874 3.459872 1.094462 3.468169 3.931702 2.195182 4.745586 5.395134 6.069972 6.532219 8.617291 8.039064 8.689176 8.957458 4.600116 5.392509 4.349075 0.000000 4.985579 5.508972 10.988264 6.216983 5.138611 8.915118 9.776808 7.479685 7.063697 8.475988 9.479141 6.925440 3.402210 2.168894 3.933244 2.180447 1.095730 3.439695 2.756316 7.514226 6.323634 6.811216 8.689687 8.758600 9.788537 10.442108 7.576978 7.138800 2.524177 5.027410 0.000000 4.984604 5.517274 10.617359 5.141042 6.215720 8.944021 9.326055 7.540309 7.937911 9.354295 10.001881 6.853062 3.401930 3.932898 2.168448 2.180678 3.439685 1.095749 2.755826 7.103161 7.301261 8.119755 10.027464 9.387193 10.587226 10.755386 6.906693 7.533658 5.027016 2.523315 4.346574 0.000000 6.675847 7.023678 12.309021 7.259181 7.592294 10.399759 11.026954 8.921406 8.924595 10.271105 11.214611 8.473625 4.834790 4.614246 4.111575 2.179945 3.425373 2.720951 1.103599 8.497476 8.070894 9.081886 10.763134 10.222395 11.810145 11.986132 8.775297 9.090892 5.576115 4.836005 3.747468 2.519525 0.000000 6.676132 7.029596 12.454241 7.594997 7.250911 10.403109 11.198126 8.914187 8.633021 9.970651 11.041841 8.506418 4.834995 4.106769 4.618963 2.180038 2.713281 3.431706 1.103463 8.657610 7.742400 8.641112 10.291747 10.011060 11.536838 11.888553 9.007156 8.965294 4.829120 5.582428 2.504846 3.757507 1.787923 0.000000 6.633821 7.383996 12.900750 7.260380 7.266882 10.986190 11.617159 9.511025 9.460755 10.900454 11.801380 8.848986 4.803136 4.347739 4.336515 2.170773 3.083176 3.067396 1.107184 9.271427 8.689640 9.412736 11.312207 11.018300 12.256539 12.674003 9.187995 9.284988 5.194604 5.178231 3.197258 3.170341 1.779986 1.780344 0.000000 C12H16N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:19,10,9,17,18,14,15,11,12,16,8,13,7,6,3,4,5,2,1/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.2,15.1,16.1,17.1/rA:35SOO1O1O1NN2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s3s6;s6;s8;s9;s6s10;s2s8;s1;s13;s13;;s14s16;s15s16;s16;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6812494 0.1375968 0.1277403 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= 11325 NPrTT= 57062 LenC2= 9419 LenP2D= 29322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.66D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1273.21717981060 -1272.23769308207 0.979486728525 -1271.05710498771 1.180588094365 -1271.83671767202 -0.779612684308 -1273.74162047485 -1.904902802834 -1273.60736543758 0.134255037269 -1273.75582886115 -0.148463423569 -1273.92378097086 -0.167952109714 -1273.92409265445 -0.000311683586 -1273.92563532574 -0.001542671286 -1273.92575416857 -0.000118842832 -1273.92577474139 -0.000020572826 -1273.92578378048 -0.000009039089 -1273.92596575090 -0.000181970415 -1273.92596198858 0.000003762315 -1273.92596620147 -0.000004212884 -1273.92596618939 0.000000012073 -1273.92596627716 -0.000000087763 -1273.92596629290 -0.000000015743 -1273.92596629565 -0.000000002748 -1273.92596629572 -0.000000000070 -1273.92596629573 -0.000000000009 -1273.92596629573 -0.000000000002 -1273.92596630 23 1.268792187303e+03 -6.076631829709e+03 1.990860614308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036461. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.51D+02 8.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.30D+02 7.69D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.74D+00 1.87D-01. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 9.43D-04 3.22D-03. 78 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.36D-07 3.91D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.26D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.47D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.439 30.460 161.899 -8.597 15.879 151.202 404.822 72.576 341.801 -9.951 57.509 358.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2392.900S 2017-07-30T17:53:24.000+02:00 -88.31671 -18.80632 -18.78636 -18.78609 -18.76449 -14.10142 -14.06650 -9.97581 -9.96563 -9.96134 -9.95386 -9.94962 -9.94931 -9.94723 -9.94020 -9.93995 -9.92066 -9.91774 -9.91755 -7.90757 -5.92728 -5.92596 -5.92476 -1.03002 -1.00161 -0.92435 -0.90059 -0.88428 -0.82256 -0.75262 -0.74830 -0.71525 -0.71428 -0.67842 -0.64116 -0.62639 -0.59693 -0.58870 -0.55551 -0.54997 -0.51757 -0.49791 -0.47474 -0.46085 -0.45622 -0.44780 -0.44155 -0.42911 -0.42065 -0.41382 -0.41199 -0.40997 -0.40058 -0.39265 -0.38683 -0.37839 -0.36786 -0.35446 -0.35354 -0.34494 -0.33984 -0.33606 -0.33563 -0.32472 -0.30917 -0.30324 -0.27188 -0.26874 -0.26760 -0.26240 -0.25881 -0.25483 -0.24208 -0.22435 -0.17609 -0.12440 -0.09055 -0.08351 -0.07379 -0.04124 -0.00554 0.00846 0.05194 0.06287 0.06995 0.07309 0.08017 0.08944 0.09590 0.10671 0.11111 0.11320 0.12436 0.12463 0.12669 0.12903 0.13418 0.13752 0.14776 0.15476 0.15624 0.16472 0.17653 0.17978 0.18846 0.19546 0.20127 0.20836 0.21254 0.22376 0.22978 0.24107 0.24549 0.25699 0.26086 0.26232 0.26881 0.28154 0.28709 0.29395 0.30913 0.31114 0.32315 0.32969 0.33527 0.33851 0.34165 0.35271 0.36616 0.36807 0.37208 0.37371 0.38140 0.38733 0.38883 0.40058 0.40333 0.40681 0.41390 0.41778 0.42369 0.45653 0.46546 0.46725 0.47161 0.47721 0.48712 0.51045 0.54432 0.56533 0.57371 0.59127 0.59662 0.59868 0.61122 0.63369 0.66010 0.66758 0.68958 0.69631 0.70071 0.70900 0.72588 0.73786 0.77020 0.77314 0.78060 0.79057 0.81489 0.84285 0.84900 0.86741 0.86945 0.90277 0.90702 0.91719 0.92708 0.95184 0.95992 0.96730 0.97047 0.98283 0.99932 1.01231 1.01562 1.06025 1.06152 1.06688 1.08032 1.08679 1.13018 1.14606 1.15122 1.16685 1.18476 1.19496 1.20737 1.24503 1.27267 1.30923 1.39854 1.40646 1.42597 1.45714 1.49135 1.60895 1.68192 5.04042 5.10039 5.15541 7.33359 22.26083 22.44742 22.49365 22.52240 22.53842 22.58206 22.59075 22.60187 22.62420 22.64606 22.66546 22.74533 31.30608 31.46817 41.40235 41.40965 41.47565 41.49830 191.57217 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 S O O O O N N 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 0.985881 -0.419143 -0.286485 -0.501761 -0.505425 -0.129529 0.035266 -0.024017 -0.452174 -0.450959 -0.383085 -0.290494 -0.035833 -0.241052 -0.238056 0.451481 -0.360233 -0.355747 -0.796083 0.265372 0.248449 0.231985 0.235654 0.232332 0.249272 0.265999 0.269919 0.224254 0.283610 0.284977 0.247212 0.247819 0.232446 0.231421 0.246726 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 S O O O O N N C C C C C C C C C C C C 0.985881 -0.419143 -0.286485 -0.501761 -0.505425 -0.129529 0.035266 0.241355 0.028260 0.017027 0.132186 0.203679 -0.035833 0.042559 0.046921 0.451481 -0.113021 -0.107928 -0.085490 0.00000 2.44905924e+00 2.98680125e+00 -6.58715889e-02 2.60439396e+02 3.04596601e+01 1.61899367e+02 -8.59666692e+00 1.58789730e+01 1.51202216e+02 -18.4651 -0.0018 -0.0017 0.0006 0.9501 5.8602 11.3543 15.2665 16.4264 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 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 -17.8541 11.6948 16.1450 27.2125 35.4193 53.1156 69.5221 83.7936 118.4712 129.4003 148.3492 182.8376 206.2479 219.1990 232.5283 243.5832 295.0317 312.0875 322.1864 368.0643 384.1314 385.0690 407.4225 427.5361 473.5589 493.6896 505.5660 545.7941 584.5505 596.7943 621.4993 703.6876 726.6521 779.2881 784.0763 826.6231 836.0226 845.8759 848.9251 866.3662 893.8300 934.7203 944.6297 958.7776 964.5092 984.1513 985.8258 992.3261 993.3754 1035.2343 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