Gaussian 09 GINC-KIMIK2123 CBGUSER 000052934 EM64L-G09RevD.01 18-May-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 258.1863999999998 0 1 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16845.inp" -scrdir="/scratch/" chk=000052934.chk nprocshared=8 mem=31GB #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 000052934 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 4 5 7 8 10 13 14 18 13 29 30 9 12 11 13 16 17 19 14 20 15 21 15 22 23 24 25 26 27 28 31 32 33 1.4547 1.4547 1.7078 1.7509 1.4316 1.3673 1.361 1.4269 1.2367 1.0272 1.0273 1.3948 1.3948 1.3949 1.457 1.5211 1.5211 1.0971 1.395 1.0876 1.3949 1.0864 1.3949 1.0846 1.0956 1.0953 1.0941 1.0947 1.0909 1.0963 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 10 14 1 1 29 1 1 9 8 8 11 2 2 2 16 16 17 9 9 14 8 8 15 2 2 6 3 3 11 12 12 14 10 10 10 23 23 24 10 10 10 26 26 27 3 3 3 31 31 32 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 13 18 29 30 30 9 12 12 11 13 13 16 17 19 17 19 19 14 20 20 15 21 21 6 9 9 11 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 32 33 33 119.9868 108.9446 108.2072 108.8362 108.3419 100.8248 116.7608 117.0696 117.7049 117.6755 113.8989 121.3703 118.6305 119.9992 120.0054 121.5612 118.4334 109.21 109.2237 108.6162 111.8679 108.0558 109.8052 119.9943 120.3763 119.6293 120.0055 121.4075 118.5853 124.1847 111.4762 124.3391 120.0236 119.9775 119.9989 119.9967 116.1666 123.8366 110.8315 110.3385 111.4775 106.6537 108.7561 108.6334 111.0432 114.5442 109.9762 107.9465 107.4446 105.5197 111.5596 107.1601 111.5553 106.9673 112.2851 106.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 7 7 13 13 13 10 10 18 18 14 14 14 1 1 12 12 1 1 9 9 8 8 13 13 8 8 11 11 2 2 2 17 17 17 19 19 19 2 2 2 16 16 16 19 19 19 9 9 20 20 8 8 21 21 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 13 13 14 14 18 18 18 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 29 30 29 30 29 30 9 12 9 12 9 12 16 17 19 6 9 11 15 31 32 33 11 13 11 13 15 21 15 21 14 20 14 20 2 6 2 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 15 3 15 14 22 14 22 12 22 12 22 -4.7214 137.6614 -137.2079 5.1749 108.9796 -108.6375 -155.6994 24.2579 -24.1435 155.8139 90.0424 -90.0003 178.6712 -58.6982 61.0444 0.0126 -179.9372 -179.9906 -0.0049 -63.2098 -179.9795 63.2659 179.9577 0.0129 0.001 -179.9439 -179.9507 0.5302 0.0072 -179.5119 -0.0036 -179.999 179.943 -0.0524 -90.1047 89.9456 89.9496 -90.0001 60.2262 -57.6822 -178.4812 -60.808 -178.7163 60.4847 178.2052 60.2968 -60.5022 -49.7317 72.8588 -168.5226 71.2945 -166.115 -47.4964 -168.7382 -46.1477 72.4708 179.9837 -0.0019 -0.0209 179.9935 -0.0127 -179.8975 179.5198 -0.365 -179.9755 -0.1001 0.0101 179.8856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9048 LenP2D= 28854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.25D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00352 0.00483 0.00517 0.01020 0.01333 0.01406 0.01750 0.02061 0.02143 0.02155 0.02160 0.02167 0.02172 0.02189 0.02209 0.03669 0.03973 0.04193 0.05173 0.05497 0.05608 0.05690 0.05856 0.05984 0.06353 0.08291 0.09601 0.10016 0.10739 0.11489 0.12674 0.13766 0.14823 0.15538 0.15850 0.15921 0.15955 0.15998 0.16002 0.16003 0.16012 0.16015 0.16046 0.16097 0.16244 0.16687 0.18196 0.19210 0.21690 0.22237 0.22788 0.23610 0.24770 0.24966 0.25317 0.25598 0.26327 0.27829 0.28906 0.30402 0.30918 0.33506 0.34007 0.34092 0.34192 0.34204 0.34227 0.34280 0.34365 0.34504 0.34770 0.34862 0.35147 0.35206 0.35500 0.37186 0.39443 0.41203 0.42073 0.42658 0.43233 0.43466 0.45929 0.46327 0.46725 0.48310 0.52394 0.53634 0.60700 0.85072 0.90990 0.92825 RFO step: Lambda=-5.83996555D-08. 1 2 0.00101102 0.00000065 0.00000030 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 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 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 3.07757 3.07509 3.43096 3.59807 2.87836 2.62600 2.63274 2.77545 2.36906 1.94861 1.94916 2.68242 2.64905 2.66926 2.83950 2.89141 2.89888 2.08913 2.67536 2.06671 2.66457 2.07049 2.67842 2.06574 2.08814 2.08724 2.08721 2.08443 2.08265 2.08909 2.09112 2.07686 2.09130 2.06170 1.81270 1.86235 1.99698 1.93959 1.76116 2.03259 2.05730 1.90935 1.90745 2.03100 2.18725 1.96488 2.12873 2.05018 2.22133 2.01165 1.83890 1.89851 1.84893 1.99120 1.94250 1.93517 2.11643 2.07920 2.08754 2.09539 2.07250 2.11519 2.15430 1.97278 2.15522 2.00934 2.17775 2.09609 2.07937 2.08169 2.12209 1.93827 1.94267 1.90850 1.91031 1.87879 1.88336 1.92482 1.93754 1.90963 1.89586 1.90719 1.88819 1.93928 1.83128 1.93953 1.91653 1.91916 1.91630 0.81098 3.05318 -1.46120 0.78100 2.73833 -1.30265 -3.04323 0.02597 -0.77317 2.29603 1.35130 -1.86268 2.82757 -1.31387 0.76731 -0.17600 3.00965 3.12853 -0.01204 -1.06397 -3.13414 1.07903 3.04975 -0.08402 -0.01304 3.13637 -3.07425 0.05203 -0.00228 3.12400 0.01738 -3.11913 -3.13110 0.01558 -0.47363 2.71204 2.67564 -0.42188 1.17756 -0.95559 -3.03479 -0.90355 -3.03670 1.16729 -3.10942 1.04062 -1.03858 -0.93446 1.16770 -3.03276 1.11260 -3.06842 -0.98570 -2.96089 -0.85873 1.22399 3.13595 -0.00662 -0.01076 3.12986 0.01345 -3.13766 -3.11244 0.01962 3.13141 -0.00043 -0.00911 -3.14095 0.00003 -0.00003 0.00010 0.00000 -0.00007 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -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 -0.00001 0.00001 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 0.00001 0.00000 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 0.00001 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 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-0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00004 -0.00054 -0.00023 -0.00060 -0.00029 -0.00050 -0.00019 0.00016 0.00009 0.00023 0.00016 0.00026 0.00019 -0.00003 -0.00012 -0.00006 0.00027 0.00055 0.00007 0.00008 0.00006 0.00009 0.00008 -0.00015 -0.00011 -0.00008 -0.00004 0.00006 0.00002 -0.00001 -0.00005 0.00011 0.00011 0.00007 0.00007 -0.00078 -0.00050 -0.00074 -0.00046 -0.00020 -0.00019 -0.00008 -0.00026 -0.00025 -0.00014 -0.00013 -0.00012 -0.00001 -0.00062 -0.00061 -0.00064 -0.00065 -0.00064 -0.00067 -0.00075 -0.00074 -0.00076 -0.00004 -0.00004 -0.00003 -0.00004 0.00008 0.00014 0.00011 0.00018 -0.00006 -0.00013 -0.00005 -0.00012 0.00003 0.00000 0.00019 0.00002 -0.00008 0.00006 0.00001 0.00004 0.00001 0.00003 0.00005 0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00008 0.00000 -0.00008 0.00004 0.00000 -0.00010 -0.00013 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0.00053 -0.00026 -0.00029 0.00003 -0.00001 0.00009 -0.00007 -0.00003 0.00000 -0.00003 0.00005 0.00000 0.00008 0.00010 0.00006 0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00009 0.00020 -0.00006 -0.00022 0.00007 -0.00002 -0.00013 -0.00028 0.00021 -0.00012 0.00012 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00022 0.00012 -0.00015 -0.00003 -0.00014 -0.00003 0.00008 -0.00005 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00005 -0.00001 -0.00005 0.00011 -0.00004 0.00005 0.00000 -0.00006 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00005 0.00002 0.00004 0.00005 0.00031 0.00028 0.00021 0.00018 0.00032 0.00029 0.00024 0.00007 0.00026 0.00009 0.00033 0.00017 0.00004 0.00000 0.00001 0.00020 0.00049 -0.00004 0.00004 0.00001 0.00003 0.00001 -0.00016 -0.00017 0.00002 0.00001 0.00008 0.00007 -0.00008 -0.00009 0.00009 0.00012 0.00009 0.00013 -0.00102 -0.00072 -0.00103 -0.00073 -0.00029 -0.00022 -0.00020 -0.00049 -0.00042 -0.00040 -0.00016 -0.00009 -0.00006 -0.00088 -0.00086 -0.00089 -0.00080 -0.00078 -0.00081 -0.00107 -0.00105 -0.00108 -0.00005 -0.00012 -0.00009 -0.00016 0.00004 0.00009 0.00005 0.00010 -0.00003 -0.00008 0.00005 0.00000 3.07758 3.07504 3.43149 3.59782 2.87807 2.62603 2.63273 2.77554 2.36899 1.94858 1.94916 2.68239 2.64910 2.66926 2.83957 2.89151 2.89895 2.08915 2.67539 2.06671 2.66461 2.07049 2.67844 2.06577 2.08813 2.08727 2.08721 2.08445 2.08267 2.08911 2.09112 2.07688 2.09129 2.06169 1.81266 1.86244 1.99717 1.93953 1.76094 2.03266 2.05728 1.90922 1.90717 2.03121 2.18713 1.96499 2.12872 2.05023 2.22130 2.01163 1.83892 1.89873 1.84905 1.99105 1.94247 1.93503 2.11641 2.07928 2.08749 2.09537 2.07252 2.11519 2.15426 1.97278 2.15524 2.00932 2.17777 2.09610 2.07937 2.08171 2.12206 1.93821 1.94272 1.90849 1.91026 1.87890 1.88333 1.92486 1.93754 1.90957 1.89585 1.90721 1.88820 1.93925 1.83124 1.93948 1.91655 1.91920 1.91635 0.81129 3.05346 -1.46099 0.78118 2.73866 -1.30235 -3.04299 0.02605 -0.77291 2.29612 1.35164 -1.86251 2.82761 -1.31387 0.76732 -0.17580 3.01014 3.12850 -0.01200 -1.06396 -3.13411 1.07904 3.04959 -0.08419 -0.01302 3.13638 -3.07417 0.05210 -0.00236 3.12391 0.01746 -3.11900 -3.13101 0.01571 -0.47465 2.71132 2.67461 -0.42260 1.17727 -0.95581 -3.03498 -0.90404 -3.03712 1.16689 -3.10958 1.04053 -1.03865 -0.93534 1.16684 -3.03365 1.11181 -3.06920 -0.98651 -2.96196 -0.85979 1.22291 3.13590 -0.00674 -0.01085 3.12970 0.01350 -3.13757 -3.11239 0.01973 3.13138 -0.00051 -0.00906 -3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.003775 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.397626e-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 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 4 5 7 8 10 13 14 18 13 29 30 9 12 11 13 16 17 19 14 20 15 21 15 22 23 24 25 26 27 28 31 32 33 1.6286 1.6273 1.8156 1.904 1.5232 1.3896 1.3932 1.4687 1.2537 1.0312 1.0315 1.4195 1.4018 1.4125 1.5026 1.5301 1.534 1.1055 1.4157 1.0937 1.41 1.0957 1.4174 1.0931 1.105 1.1045 1.1045 1.103 1.1021 1.1055 1.1066 1.099 1.1067 -DE/DX = 0.0|-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 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 4 4 4 5 5 7 10 14 1 1 29 1 1 9 8 8 11 2 2 2 16 16 17 9 9 14 8 8 15 2 2 6 3 3 11 12 12 14 10 10 10 23 23 24 10 10 10 26 26 27 3 3 3 31 31 32 1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 13 18 29 30 30 9 12 12 11 13 13 16 17 19 17 19 19 14 20 20 15 21 21 6 9 9 11 15 15 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 32 33 33 118.1266 103.86 106.7048 114.4183 111.13 100.9069 116.4587 117.8743 109.3978 109.2887 116.3676 125.3202 112.5791 121.9672 117.4669 127.2729 115.2588 105.3611 108.7765 105.9358 114.0873 111.297 110.8769 121.2627 119.1295 119.6072 120.0571 118.7455 121.1914 123.4321 113.0319 123.4848 115.1266 124.776 120.0974 119.1389 119.272 121.5868 111.0544 111.307 109.349 109.4529 107.647 107.9088 110.2839 111.013 109.4139 108.6249 109.274 108.1854 111.1123 104.9246 111.1267 109.8092 109.96 109.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 8 8 4 4 5 5 7 7 13 13 13 10 10 18 18 14 14 14 1 1 12 12 1 1 9 9 8 8 13 13 8 8 11 11 2 2 2 17 17 17 19 19 19 2 2 2 16 16 16 19 19 19 9 9 20 20 8 8 21 21 3 3 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 13 13 14 14 18 18 18 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 29 30 29 30 29 30 9 12 9 12 9 12 16 17 19 6 9 11 15 31 32 33 11 13 11 13 15 21 15 21 14 20 14 20 2 6 2 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 15 3 15 14 22 14 22 12 22 12 46.4656 174.9345 -83.7208 44.7482 156.8949 -74.6362 -174.364 1.4882 -44.2993 131.5529 77.424 -106.7238 162.0078 -75.2789 43.9636 -10.0839 172.4401 179.2517 -0.6897 -60.9612 -179.5729 61.8239 174.7377 -4.8141 -0.7471 179.701 -176.1417 2.981 -0.1307 178.992 0.9955 -178.7128 -179.3988 0.8928 -27.1369 155.3886 153.3028 -24.1717 67.4693 -54.7512 -173.8804 -51.7698 -173.9902 66.8805 -178.1567 59.6229 -59.5064 -53.5406 66.9044 -173.7644 63.7475 -175.8075 -56.4763 -169.6466 -49.2017 70.1295 179.6766 -0.379 -0.6164 179.328 0.7709 -179.7749 -178.3299 1.1243 179.4166 -0.0245 -0.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.1863999999998 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571498 0.000000 5.901225 5.425200 0.000000 1.454734 5.015571 6.484627 0.000000 1.454711 3.219539 6.526229 2.519485 0.000000 3.598191 2.302015 5.543955 4.805455 2.728360 0.000000 1.707753 3.525724 6.444647 2.577937 2.576194 4.500870 0.000000 1.750884 3.203192 4.150698 2.602600 2.604767 3.282459 2.665543 0.000000 2.748398 2.334760 3.658654 3.862840 2.989403 2.384392 3.473029 1.394810 0.000000 4.532147 1.431569 6.716373 5.975053 3.808612 2.718769 4.400234 4.506846 3.662931 0.000000 4.040832 3.161370 2.387041 4.987899 4.366990 3.239285 4.661969 2.415994 1.394864 4.455329 0.000000 2.711309 4.428620 3.658264 2.929493 3.842697 4.546544 3.437940 1.394754 2.415824 5.799915 2.789716 0.000000 3.079321 1.367301 4.837093 4.417588 2.643518 1.236745 3.683655 2.489129 1.457007 2.383608 2.450275 3.761555 0.000000 4.540323 4.398656 1.360951 5.166009 5.201273 4.515639 5.142870 2.789747 2.415997 5.760174 1.394969 2.415968 3.736133 0.000000 4.015705 4.915051 2.386411 4.305669 4.990079 5.047761 4.635958 2.415963 2.789700 6.330441 2.416069 1.394884 4.246351 1.394882 0.000000 5.442745 2.407536 7.474042 6.870436 4.926382 4.214863 4.838193 5.465118 4.727930 1.521131 5.402602 6.649543 3.681183 6.598457 7.145240 0.000000 4.233012 2.407728 7.643724 5.561260 3.161049 2.778204 4.266826 4.735344 4.197216 1.521115 5.273988 6.117868 2.867747 6.543867 6.901376 2.520174 0.000000 6.664319 6.679049 1.426925 6.997201 7.482404 6.816853 7.177615 4.965081 4.793204 8.022086 3.671145 4.102622 6.094536 2.378189 2.707990 8.726711 8.899807 0.000000 5.295567 2.062958 6.732129 6.720776 4.486317 2.700303 5.371089 5.060259 3.996783 1.097112 4.549563 6.321585 2.662740 5.920912 6.685017 2.133540 2.155998 8.108789 0.000000 4.907438 3.240666 2.623984 5.956819 5.001820 3.284002 5.464245 3.404125 2.159346 4.329984 1.087594 3.877293 2.660765 2.151494 3.399183 5.254332 5.325173 4.041797 4.178632 0.000000 2.865467 5.263162 4.522959 2.566428 4.184504 5.387241 3.507471 2.169081 3.409612 6.588906 3.875869 1.086410 4.654178 3.390748 2.139191 7.380105 6.756373 4.706994 7.201973 4.963385 0.000000 4.821580 5.967631 2.693199 4.857471 5.909440 6.112739 5.375829 3.371362 3.872517 7.390462 3.423093 2.110989 5.329486 2.192436 1.084570 8.148182 7.956221 2.407642 7.756767 4.328462 2.393059 0.000000 5.098749 2.678474 7.690208 6.459451 4.752814 4.657314 4.200588 5.322975 4.846333 2.167861 5.651480 6.452382 3.981532 6.726134 7.077330 1.095636 2.787194 8.844793 3.055810 5.695646 7.057203 8.030066 0.000000 5.937544 2.651093 7.062606 7.368633 5.596637 4.623771 5.297063 5.661410 4.804939 2.161435 5.213291 6.716156 3.945681 6.343195 7.014351 1.095339 3.469812 8.305442 2.471273 4.945301 7.512191 7.978731 1.757283 0.000000 6.308259 3.367636 8.470130 7.718613 5.630880 4.851761 5.727277 6.455595 5.701555 2.174744 6.380533 7.684086 4.532763 7.621337 8.200759 1.094076 2.793698 9.753617 2.488832 6.152657 8.404043 9.216464 1.779968 1.778360 0.000000 3.566670 2.603184 7.731888 4.832506 2.616509 3.215803 3.403743 4.384338 4.164074 2.169798 5.391639 5.730185 3.078101 6.533342 6.675876 2.875032 1.094711 8.888416 3.066500 5.647352 6.226969 7.682746 2.709904 3.845687 3.289281 0.000000 4.181824 2.828843 7.575598 5.412290 2.896199 2.221655 4.632856 4.670621 4.116337 2.209632 5.196011 6.061276 2.762162 6.474966 6.840712 3.486157 1.090905 8.837089 2.476819 5.243163 6.709962 7.900344 3.842234 4.334580 3.738227 1.767602 0.000000 5.227999 3.349833 8.659680 6.506380 4.114651 3.732400 5.134359 5.822879 5.277139 2.157569 6.305041 7.201991 3.921082 7.597315 7.986045 2.674235 1.096311 9.938726 2.574378 6.271709 7.817312 9.040448 2.987621 3.706128 2.498878 1.766311 1.741260 0.000000 2.367033 4.508327 6.966850 2.699820 3.407281 5.502268 1.027246 3.335115 4.322168 5.370376 5.418223 3.773565 4.681558 5.698644 4.991610 5.670514 5.209695 7.535225 6.364846 6.285521 3.561477 5.565461 4.919973 6.096895 6.539047 4.279376 5.597288 6.012826 0.000000 2.366758 3.192702 6.987145 3.410604 2.697242 4.422016 1.027326 3.332278 3.814855 3.786923 5.032846 4.293090 3.650625 5.714664 5.404467 4.058473 3.582892 7.841300 4.834492 5.682319 4.485767 6.217162 3.335932 4.631125 4.869129 2.654232 4.128441 4.336569 1.722122 0.000000 6.636904 7.114454 2.093917 6.777159 7.469230 6.960895 7.351828 5.012683 5.013471 8.468437 4.033259 4.031249 6.359363 2.718431 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3.634498 5.184732 4.825167 2.188434 5.898621 6.436093 3.846909 7.034053 7.270276 1.104521 3.525228 9.351968 2.547640 6.053233 6.929282 8.270249 1.803859 0.000000 5.622428 3.402162 9.242840 7.069045 5.125069 4.848996 4.810893 6.238128 5.806178 2.163532 6.927334 7.592470 4.565378 8.180590 8.476228 1.104502 2.874387 10.568231 2.517194 6.974888 8.078837 9.521144 1.783512 1.786103 0.000000 3.786076 2.677490 7.990716 5.199832 2.516415 3.841734 4.162361 4.605625 4.410918 2.177866 5.670462 5.935460 3.429183 6.809654 6.928499 2.863416 1.103034 9.229186 3.094817 5.938699 6.344319 7.946336 2.636208 3.834441 3.316565 0.000000 4.708147 2.797860 7.352807 6.230020 3.595577 2.704541 5.220837 4.838526 4.147750 2.186385 5.098099 6.164277 2.902872 6.381797 6.845386 3.520976 1.102091 8.698859 2.476654 5.060669 6.820942 7.905576 3.822353 4.358116 3.841361 1.791025 0.000000 5.432304 3.446249 8.869681 6.924138 4.294403 4.078821 5.498575 5.984268 5.450091 2.168576 6.535928 7.368499 4.124566 7.836737 8.205661 2.794629 1.105497 10.223945 2.586697 6.522926 7.909694 9.272411 3.055696 3.831486 2.655911 1.801062 1.788075 0.000000 2.367110 3.774268 7.715814 2.796561 3.292328 5.966835 1.031159 3.758805 4.610877 4.600055 5.872255 4.476019 4.765213 6.367353 5.771075 4.144410 5.183635 8.531291 5.523357 6.669276 4.299717 6.483969 3.417280 4.064516 5.107556 4.567533 5.866971 5.925134 0.000000 2.365891 2.148178 6.835547 3.605389 3.016216 4.401277 1.031451 3.132398 3.462804 3.032976 4.748241 4.234887 3.261776 5.548865 5.339166 2.772399 3.922719 7.874891 3.850061 5.358694 4.496712 6.246486 2.424117 2.627623 3.849950 3.617413 4.569875 4.722081 1.752690 0.000000 6.876782 7.553171 2.133636 6.973005 7.707763 6.783274 7.830220 5.162111 5.143910 8.925616 4.085289 4.222821 6.472820 2.773397 2.878427 9.940976 9.317665 1.106572 8.987413 4.520952 4.774147 2.398483 10.087954 9.794214 10.929526 9.275904 8.806112 10.387588 8.649072 8.129476 0.000000 7.939321 8.022787 2.048509 8.262503 8.772396 6.975265 8.633676 6.083205 5.723903 9.308356 4.418606 5.362549 6.866723 3.321897 3.960966 10.332440 9.871576 1.099026 9.166089 4.488772 6.078815 3.693046 10.652420 10.068957 11.261101 10.015346 9.336287 10.890794 9.528607 8.775101 1.804616 0.000000 6.926292 7.423202 2.133887 7.051425 8.017183 6.905567 7.475290 5.175828 5.154553 8.840814 4.096867 4.234919 6.482312 2.779714 2.881598 9.668062 9.514064 1.106666 8.855968 4.537262 4.794139 2.393200 9.865581 9.324521 10.674285 9.527194 9.155932 10.576387 8.288278 7.756492 1.812536 1.804546 0.000000 0.5590507 0.2565803 0.1938519 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8949 LenP2D= 28387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.18D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.03282121582 -1254.82732647520 0.205494740628 -1255.35419274829 -0.526866273093 -1255.33933411983 0.014858628456 -1255.61199536404 -0.272661244205 -1255.69235821322 -0.080362849184 -1255.70104363322 -0.008685420003 -1255.70280112771 -0.001757494489 -1255.70288906662 -0.000087938905 -1255.70290172015 -0.000012653535 -1255.70290459147 -0.000002871318 -1255.70282471272 0.000079878755 -1255.70282477527 -0.000000062549 -1255.70282501077 -0.000000235504 -1255.70282516167 -0.000000150901 -1255.70282520255 -0.000000040879 -1255.70282520507 -0.000000002517 -1255.70282520519 -0.000000000120 -1255.70282520522 -0.000000000038 -1255.70282520527 -0.000000000042 -1255.70282521 20 1.252967354447e+03 -6.123487892114e+03 2.029043054538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20279078e+00 -8.78498386e-01 -2.04469702e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 8 8 7 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 -0.036496208 -0.062500682 -0.083347286 -0.023844068 0.001262637 -0.024227474 0.004716313 -0.030569671 0.007284677 -0.068898085 0.156907279 0.017285846 0.128189017 -0.051193230 0.095923515 -0.001326830 -0.013134968 0.021629803 0.024116259 0.006132184 -0.046823931 -0.036420781 -0.019367543 0.000752577 -0.013806611 -0.001312544 -0.006972960 0.036933441 -0.007859397 0.009129674 0.003369664 -0.010871769 0.003196642 -0.002254997 0.003561674 -0.002081954 0.011680426 -0.002321193 0.013034425 -0.005433697 0.010152093 -0.002426659 0.002129508 0.022881686 -0.004726487 -0.010398285 0.000759385 -0.007250593 0.019047975 0.002789499 0.004635948 -0.020979933 -0.007302828 -0.002218819 -0.002055370 -0.004535327 0.007241520 0.000069280 -0.004079609 0.000855763 0.002327649 0.006551712 0.000892212 -0.005511815 -0.002367958 -0.000388922 0.002195962 0.005696708 -0.003511648 -0.002834195 -0.005690703 -0.002685624 0.004590270 -0.001516242 0.002962760 -0.001081685 0.005151305 -0.002882119 -0.005814419 0.000892510 0.002399974 0.006739739 -0.003165619 -0.003763095 -0.003234279 -0.001356206 0.004326435 -0.004281217 -0.002607136 0.003936269 -0.001558580 0.008309309 0.001873493 0.000385988 -0.006149054 0.001414864 -0.000260437 0.006853699 -0.005468824 0.156907279 0.028799435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.79576726022 -1255.79580506107 -0.000037800855 -1255.79580386625 0.000001194821 -1255.79580532802 -0.000001461764 -1255.79580535718 -0.000000029161 -1255.79580539724 -0.000000040064 -1255.79580540415 -0.000000006911 -1255.79580540440 -0.000000000250 -1255.79580540440 0.000000000001 -1255.79580540440 -0.000000000002 -1255.79580540 10 1.250792849980e+03 -6.019020667537e+03 1.978418464877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.308572 -18.820649 -18.818587 -18.773057 -18.761502 -18.760252 -14.025579 -10.047875 -9.996976 -9.975502 -9.970092 -9.967757 -9.963065 -9.941290 -9.939958 -9.935745 -9.907259 -9.887660 -7.898628 -5.918030 -5.917351 -5.915937 -1.020513 -0.996151 -0.977414 -0.943110 -0.875911 -0.820623 -0.815865 -0.741832 -0.726115 -0.718968 -0.671969 -0.635526 -0.626634 -0.615926 -0.569516 -0.559929 -0.518858 -0.508461 -0.483533 -0.476545 -0.467232 -0.455484 -0.443238 -0.434941 -0.426864 -0.418624 -0.412523 -0.404636 -0.396370 -0.390914 -0.385310 -0.380756 -0.364804 -0.360756 -0.356319 -0.350115 -0.330111 -0.325376 -0.310604 -0.305961 -0.303714 -0.275020 -0.263240 -0.261472 -0.250592 -0.244922 -0.241951 -0.237121 -0.225252 -0.221693 -0.104339 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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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 0.74104 1.22737 0.97789 1.00496 1.14317 0.59765 1.79759 1.79737 1.79533 0.20903 0.20866 0.20945 0.70665 0.70812 0.67816 0.43921 0.39969 0.41392 1.13239 0.85929 0.94455 0.91593 0.99375 1.22813 1.19476 0.19861 0.44148 0.42048 1.13233 0.85935 0.94678 0.90057 0.96050 1.17621 1.29234 0.13863 0.38141 0.46626 1.13285 0.85890 0.97877 1.01505 1.15148 0.89021 1.22548 0.45934 0.33098 0.50303 1.13286 0.85892 0.97728 1.01892 1.04696 1.23169 0.98399 0.40798 0.49725 0.36916 1.13254 0.85914 0.97575 0.86456 1.29006 1.03574 1.04868 0.44012 0.26601 0.32658 1.15959 0.83079 0.85226 0.86886 1.12935 0.97734 0.89054 0.48144 0.23003 0.31741 1.17440 0.81373 0.73916 0.66086 0.84222 0.87162 0.85722 0.06308 -0.01123 0.20489 1.17433 0.81384 0.75231 0.47226 0.90754 0.89434 0.80816 -0.07268 -0.26961 0.17138 1.17455 0.81404 0.75335 0.53761 0.67443 0.92640 0.90883 0.01658 0.12523 0.02530 1.17434 0.81396 0.75099 0.59383 0.89690 0.94870 0.77920 0.08670 0.21590 0.21130 1.17438 0.81399 0.75457 0.56618 0.89693 0.96455 0.75424 -0.09804 0.19038 0.20745 1.17458 0.81380 0.80096 0.24534 0.85601 0.82763 0.77103 0.05195 0.12129 0.12147 1.17447 0.81398 0.77906 0.30642 0.84264 0.88464 0.80351 -0.09851 -0.04020 0.17772 1.17432 0.81410 0.74883 0.54067 0.94202 0.89216 0.79901 0.13195 0.05482 0.25296 1.17422 0.81432 0.72462 0.70459 0.91010 0.92618 0.88526 0.20163 0.21745 0.16167 1.17421 0.81433 0.72554 0.69502 0.91390 0.93853 0.87390 0.18818 0.21450 0.14672 1.17435 0.81431 0.74924 0.69214 0.71703 0.95005 0.96815 0.07983 0.20425 0.18584 0.51344 0.24673 0.50434 0.19511 0.50225 0.19397 0.51321 0.22812 0.50864 0.26969 0.50861 0.26105 0.50729 0.26316 0.50331 0.22947 0.50882 0.24013 0.50754 0.28510 0.48578 0.17999 0.48082 0.14714 0.51103 0.26001 0.51201 0.23429 0.51120 0.26162 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 S O O O O O N 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 0.944746 -0.329356 -0.254381 -0.546076 -0.525021 -0.239169 -0.737616 -0.215957 0.348117 0.043688 -0.471810 -0.224622 0.215943 0.356272 -0.350836 -0.720054 -0.684825 -0.535186 0.239832 0.300544 0.303783 0.258667 0.221670 0.230335 0.229550 0.267220 0.251052 0.207362 0.334232 0.372047 0.228965 0.253695 0.227186 0.00000 -8.33139975e-01 -1.02426316e+00 -1.03236835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1176 -2.6034 -2.6240 4.2600 -72.1555 -132.8501 -116.5010 -6.0519 -9.0412 1.1587 35.0134 -25.6812 -9.3322 -6.0519 -9.0412 1.1587 -124.9164 -59.2983 74.5249 -7.2155 -25.1290 2.3132 8.9251 0.2833 12.1360 -9.2829 -3715.8907 -2117.1022 -645.3881 -78.0949 93.9464 -73.3062 243.7795 132.3282 199.0211 -1071.5358 -884.0670 -415.5278 31.6278 8.1558 3.9868 0 -1255.7958054 8.471E-9 2.606E-5 26.0315964,-19.0933702,-6.9382262,-4.4994147,-6.7219327,0.8614394 C01 [X(C11H15N1O5S1)] -0.83314 -1.0242632 -1.0323683 @ 0.000023815 -0.000017779 0.000141311 0.000067881 -0.000051093 -0.000004694 0.000022579 -0.000014920 -0.000004753 -0.000010649 0.000028040 0.000000121 -0.000026194 0.000016172 -0.000011814 -0.000002141 0.000019051 -0.000024980 0.000021900 -0.000024049 -0.000119889 0.000011437 -0.000009847 -0.000007772 0.000004251 0.000021319 -0.000017862 -0.000104077 0.000033783 -0.000002820 0.000006329 -0.000015433 -0.000004377 0.000003495 0.000022556 -0.000000264 -0.000003397 -0.000011123 0.000034159 -0.000011508 0.000003439 -0.000009488 -0.000003933 -0.000007967 0.000004804 0.000022336 0.000013490 0.000001865 0.000013318 -0.000009641 0.000008814 -0.000025164 0.000023788 -0.000015435 0.000008879 -0.000007902 0.000002498 -0.000007855 -0.000001687 0.000000724 0.000001599 0.000001598 0.000003596 -0.000009385 0.000004974 -0.000001663 -0.000009573 0.000001702 0.000001981 0.000003341 0.000002219 -0.000010423 -0.000001228 -0.000005847 0.000002827 0.000003267 0.000003603 -0.000000179 -0.000007286 -0.000007045 0.000005571 0.000005189 -0.000010795 0.000003693 0.000001304 0.000008869 0.000015760 0.000000232 -0.000004272 0.000023171 0.000000709 0.000000080 -0.000002239 -0.000004160 -0.000007899 -0.000005102 0.000004689 0.000002616 -0.000007142 258.1863999999998 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052934 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1863999999998 0 1 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18146.inp" -scrdir="/scratch/" chk=000052934-Freq.chk nprocshared=8 mem=31GB #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 000052934 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000184 0.000054 0.015403 0.004488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.254274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.0135143377 218 504 218 72 72 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 33 33 33 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 0 258.1863999999998 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040759 0.000000 6.087339 5.980599 0.000000 1.628579 4.651788 6.644766 0.000000 1.627267 2.975033 6.853627 2.792655 0.000000 4.631115 2.328584 5.012315 6.147740 4.372547 0.000000 1.815584 2.907783 6.773121 2.713896 2.896040 5.017753 0.000000 1.904019 2.963908 4.191909 2.839045 2.916695 3.720628 2.868767 0.000000 2.960630 2.413028 3.688398 4.190982 3.477584 2.430643 3.610339 1.419478 0.000000 4.226651 1.523163 7.271394 5.831443 3.702259 2.785087 3.948556 4.443587 3.816451 0.000000 4.233456 3.633682 2.370720 5.234713 4.801664 2.848006 4.867985 2.420681 1.412513 4.918358 0.000000 2.764060 4.342466 3.747878 2.922697 3.969849 4.878487 3.733956 1.401819 2.467186 5.837505 2.813925 0.000000 3.450784 1.389619 4.824505 4.976325 3.437406 1.253655 3.796078 2.618424 1.502597 2.477336 2.462583 3.888815 0.000000 4.695571 4.834188 1.393184 5.291293 5.519655 4.254176 5.434024 2.802460 2.464773 6.217614 1.415740 2.437901 3.791476 0.000000 4.113673 5.125145 2.490464 4.306817 5.183076 5.104349 4.965208 2.435839 2.859620 6.610490 2.454738 1.410032 4.357449 1.417358 0.000000 4.587004 2.428140 8.310736 6.048424 4.256701 4.205276 3.752938 5.175495 4.823948 1.530067 5.999157 6.513392 3.702218 7.197337 7.422723 0.000000 4.438122 2.485443 7.842632 5.971114 3.364607 3.227990 4.647954 4.890517 4.374660 1.534023 5.500788 6.271217 3.112512 6.771037 7.105997 2.571033 0.000000 6.932539 7.264185 1.468705 7.186182 7.832501 6.450490 7.664123 5.111386 4.914186 8.621472 3.720789 4.300073 6.179247 2.451810 2.891420 9.596466 9.172232 0.000000 5.093123 2.113493 7.175654 6.715234 4.654294 2.466505 4.795499 4.965166 4.060289 1.105520 4.909375 6.319263 2.599247 6.284176 6.893545 2.189066 2.187258 8.588540 0.000000 5.120921 3.917467 2.566513 6.247088 5.493247 2.511572 5.644052 3.415065 2.166851 4.970179 1.093655 3.907486 2.617423 2.174928 3.442624 6.155416 5.572375 4.032597 4.723142 0.000000 2.777600 5.010519 4.666840 2.305486 4.107037 5.829729 3.775499 2.154730 3.445289 6.470704 3.908963 1.095656 4.769668 3.441938 2.188348 6.989897 6.833594 4.984748 7.075823 5.002440 0.000000 4.922961 6.193434 2.792709 4.803899 6.058743 6.174620 5.768073 3.420534 3.952609 7.688350 3.455133 2.165748 5.450490 2.197031 1.093140 8.455238 8.169936 2.599056 7.981380 4.358758 2.512091 0.000000 4.096188 2.737023 8.628071 5.418797 3.724120 4.803374 3.244847 5.074047 5.018510 2.185616 6.321252 6.364646 4.104372 7.411078 7.433716 1.104995 2.784908 9.835035 3.109645 6.643779 6.680081 8.422731 0.000000 4.788528 2.631228 8.099832 6.187271 4.819748 4.421703 3.634498 5.184731 4.825166 2.188433 5.898621 6.436093 3.846909 7.034053 7.270275 1.104521 3.525229 9.351967 2.547639 6.053232 6.929282 8.270249 1.803859 0.000000 5.622428 3.402162 9.242840 7.069045 5.125069 4.848996 4.810893 6.238128 5.806177 2.163531 6.927334 7.592470 4.565377 8.180590 8.476227 1.104501 2.874387 10.568231 2.517193 6.974887 8.078837 9.521144 1.783512 1.786103 0.000000 3.786076 2.677490 7.990716 5.199832 2.516414 3.841735 4.162360 4.605625 4.410917 2.177867 5.670462 5.935460 3.429183 6.809654 6.928499 2.863416 1.103034 9.229186 3.094818 5.938699 6.344319 7.946336 2.636208 3.834441 3.316565 0.000000 4.708147 2.797860 7.352806 6.230021 3.595577 2.704541 5.220837 4.838526 4.147750 2.186386 5.098099 6.164278 2.902873 6.381797 6.845387 3.520976 1.102091 8.698858 2.476654 5.060669 6.820942 7.905576 3.822353 4.358116 3.841361 1.791026 0.000000 5.432304 3.446250 8.869682 6.924139 4.294403 4.078821 5.498576 5.984268 5.450091 2.168577 6.535929 7.368500 4.124567 7.836738 8.205662 2.794630 1.105498 10.223945 2.586698 6.522926 7.909695 9.272411 3.055696 3.831487 2.655912 1.801063 1.788075 0.000000 2.367110 3.774268 7.715814 2.796562 3.292328 5.966835 1.031159 3.758804 4.610877 4.600055 5.872255 4.476019 4.765214 6.367352 5.771075 4.144410 5.183636 8.531291 5.523357 6.669276 4.299718 6.483969 3.417280 4.064516 5.107556 4.567533 5.866972 5.925134 0.000000 2.365891 2.148178 6.835547 3.605389 3.016216 4.401278 1.031451 3.132398 3.462804 3.032976 4.748241 4.234887 3.261776 5.548866 5.339166 2.772399 3.922719 7.874891 3.850061 5.358694 4.496712 6.246486 2.424117 2.627623 3.849950 3.617413 4.569875 4.722081 1.752690 0.000000 6.876782 7.553172 2.133637 6.973005 7.707764 6.783275 7.830221 5.162112 5.143911 8.925617 4.085289 4.222821 6.472820 2.773397 2.878427 9.940977 9.317665 1.106573 8.987414 4.520952 4.774147 2.398483 10.087955 9.794214 10.929526 9.275905 8.806112 10.387589 8.649072 8.129477 0.000000 7.939320 8.022787 2.048509 8.262502 8.772396 6.975265 8.633676 6.083205 5.723903 9.308355 4.418605 5.362549 6.866723 3.321897 3.960966 10.332440 9.871575 1.099026 9.166089 4.488772 6.078815 3.693046 10.652420 10.068957 11.261100 10.015345 9.336287 10.890794 9.528606 8.775101 1.804616 0.000000 6.926292 7.423202 2.133887 7.051425 8.017184 6.905568 7.475290 5.175828 5.154554 8.840814 4.096867 4.234918 6.482312 2.779713 2.881598 9.668062 9.514064 1.106666 8.855968 4.537262 4.794139 2.393201 9.865581 9.324521 10.674285 9.527194 9.155932 10.576388 8.288278 7.756493 1.812536 1.804545 0.000000 C11H15NO5S 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 0 258.1863999999998 AuxInfo=1/0/N:16,17,18,15,12,11,10,14,9,8,13,7,6,4,5,3,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SOOO1O1O1NC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s1;s8;s2;s9;s8;s2s6s9;s3s11;s12s14;s10;s10;s3;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5590507 0.2565803 0.1938519 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= 10153 NPrTT= 51143 LenC2= 8949 LenP2D= 28387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.18D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.09534173782 -1254.45886319706 0.636478540753 -1255.15175729275 -0.692894095682 -1255.57159238709 -0.419835094347 -1255.76258607969 -0.190993692594 -1255.76901366005 -0.006427580368 -1255.79239013958 -0.023376479529 -1255.79542768370 -0.003037544118 -1255.79568706377 -0.000259380063 -1255.79572995198 -0.000042888211 -1255.79573603166 -0.000006079685 -1255.79571548053 0.000020551130 -1255.79571201057 0.000003469961 -1255.79571604696 -0.000004036392 -1255.79571595466 0.000000092304 -1255.79571612095 -0.000000166293 -1255.79571614154 -0.000000020584 -1255.79571614316 -0.000000001623 -1255.79571614328 -0.000000000123 -1255.79571614329 -0.000000000013 -1255.79571614326 0.000000000032 -1255.79571614 21 1.250793329700e+03 -6.019021402037e+03 1.978418841856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.25D+02 9.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.10D+02 2.15D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.51D-01 1.26D-01. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.23D-04 2.05D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.59D-07 3.70D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.33D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.82D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.264 -4.075 173.466 0.419 5.709 110.317 400.806 0.685 389.143 18.312 25.488 221.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.400S 2017-05-18T03:49:50.000+02:00 -88.30856 -18.82062 -18.81859 -18.77305 -18.76149 -18.76024 -14.02558 -10.04787 -9.99697 -9.97550 -9.97009 -9.96775 -9.96307 -9.94128 -9.93995 -9.93574 -9.90726 -9.88766 -7.89862 -5.91802 -5.91734 -5.91593 -1.02050 -0.99615 -0.97741 -0.94310 -0.87591 -0.82062 -0.81586 -0.74183 -0.72612 -0.71897 -0.67197 -0.63553 -0.62663 -0.61592 -0.56951 -0.55993 -0.51886 -0.50846 -0.48353 -0.47654 -0.46723 -0.45548 -0.44323 -0.43494 -0.42686 -0.41862 -0.41252 -0.40463 -0.39637 -0.39091 -0.38531 -0.38076 -0.36480 -0.36075 -0.35632 -0.35012 -0.33011 -0.32537 -0.31060 -0.30596 -0.30371 -0.27501 -0.26324 -0.26147 -0.25058 -0.24492 -0.24194 -0.23711 -0.22525 -0.22169 -0.10433 -0.08240 -0.07026 -0.02677 -0.01514 -0.00835 0.02141 0.02298 0.04298 0.06135 0.07547 0.08413 0.08796 0.09428 0.10471 0.11400 0.12718 0.13191 0.13505 0.14546 0.15157 0.15312 0.15549 0.16275 0.16957 0.17753 0.18849 0.19462 0.20508 0.21261 0.21296 0.21406 0.23018 0.24861 0.25537 0.25854 0.26358 0.27395 0.28300 0.28948 0.29435 0.30044 0.31015 0.31994 0.32526 0.32908 0.33936 0.34547 0.35575 0.35945 0.36833 0.37899 0.38250 0.38883 0.39671 0.40804 0.41490 0.42305 0.44170 0.44963 0.45615 0.46308 0.47522 0.48321 0.49379 0.49716 0.51835 0.53932 0.56411 0.56873 0.57791 0.59438 0.61334 0.63363 0.65137 0.66258 0.69420 0.71475 0.72825 0.73035 0.74862 0.76485 0.77140 0.78767 0.79465 0.81803 0.82803 0.84239 0.85014 0.86708 0.87776 0.88439 0.91305 0.92348 0.95260 0.96746 0.97920 1.00130 1.00978 1.02298 1.02977 1.04391 1.05577 1.06618 1.07251 1.09049 1.11574 1.12239 1.13556 1.15130 1.15552 1.18062 1.20893 1.22308 1.24571 1.26695 1.32094 1.33605 1.41986 1.43309 1.57242 1.67168 1.75463 1.78973 5.06097 5.07126 5.12318 7.38669 22.24573 22.47644 22.48277 22.49337 22.54050 22.58325 22.61403 22.62882 22.65743 22.69118 22.76293 31.40588 41.42349 41.46061 41.50707 41.53466 41.55138 191.62702 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 S O O O O O N 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 0.944853 -0.329358 -0.254363 -0.546106 -0.525072 -0.239156 -0.737702 -0.215786 0.348037 0.043710 -0.471917 -0.224694 0.215971 0.356235 -0.350708 -0.720060 -0.684874 -0.535186 0.239824 0.300581 0.303793 0.258625 0.221664 0.230325 0.229540 0.267240 0.251071 0.207371 0.334242 0.372047 0.228967 0.253698 0.227188 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 S O O O O O N C C C C C C C C C C C 0.944853 -0.329358 -0.254363 -0.546106 -0.525072 -0.239156 -0.031412 -0.215786 0.348037 0.283534 -0.171336 0.079098 0.215971 0.356235 -0.092083 -0.038531 0.040808 0.174667 0.00000 8.06224726e-01 -6.38024629e-01 1.32366789e+00 2.40264211e+02 -4.07520218e+00 1.73466292e+02 4.18720860e-01 5.70939725e+00 1.10317480e+02 -10.8392 -8.7755 -3.0225 0.0009 0.0009 0.0018 24.3490 58.7406 68.3837 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 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 24.2649 58.7062 68.3790 79.8120 90.5447 108.2127 112.7085 146.7233 158.6170 166.0143 199.0138 201.2983 213.2940 227.0642 243.5913 249.5006 255.2260 258.4836 281.5308 321.8265 357.5888 376.4770 380.9097 396.4754 399.5891 431.8112 457.2919 468.2062 479.3875 541.8611 578.2039 586.8998 652.2980 699.6025 739.7212 754.1978 776.0681 787.5704 814.5976 838.2523 863.2133 897.4897 921.1800 929.9097 935.1006 946.4399 981.4699 991.2208 994.5911 1071.1101 1088.5631 1104.3936 1112.3419 1140.6020 1157.5804 1160.1471 1185.2821 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