Gaussian 09 GINC-KIMIK2070 CBGUSER 000237535 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17410.inp" -scrdir="/scratch/" chk=000237535.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237535 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 17 2 3 6 9 16 13 16 31 7 18 19 8 20 21 12 22 23 10 11 14 24 15 25 26 27 28 14 15 29 30 17 32 33 34 1.4564 1.4541 1.7679 1.7323 1.2107 1.4238 1.4238 1.0236 1.5301 1.1073 1.1075 1.5363 1.1115 1.1116 1.5266 1.1074 1.1075 1.3989 1.3989 1.3927 1.0969 1.3919 1.0977 1.0966 1.0957 1.0965 1.4078 1.4153 1.0962 1.0865 1.5012 1.0989 1.1049 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 13 13 16 1 1 1 7 7 18 6 6 6 8 8 20 7 7 7 12 12 22 1 1 10 9 9 14 9 9 15 8 8 8 26 26 27 5 5 14 10 10 13 11 11 13 4 4 5 16 16 16 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 9 6 9 9 16 31 31 7 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 10 11 11 14 24 24 15 25 25 26 27 28 27 28 28 14 15 15 13 29 29 13 30 30 5 17 17 32 33 34 33 34 34 119.3053 108.1843 108.0972 108.1817 108.7596 103.124 126.29 115.6871 118.0212 109.8138 111.5435 111.5646 109.5907 109.5569 104.6472 111.6102 110.0466 110.0346 109.5133 109.4958 105.9818 111.3588 109.9667 109.9518 109.7412 109.729 105.9499 120.3798 119.8555 119.7252 120.7493 120.0059 119.2414 120.6467 119.8163 119.5343 111.6686 111.2302 111.6854 107.378 107.2397 107.3974 122.573 117.2004 120.2257 119.33 120.1879 120.4792 119.2918 119.7301 120.9749 122.2205 124.3808 113.3982 112.6758 109.7135 112.8154 106.5743 108.0644 106.637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 3 3 6 6 16 16 31 31 13 13 31 31 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 5 5 15 15 5 5 14 14 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 14 15 14 15 4 17 4 17 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 14 24 14 24 15 25 15 25 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 32 33 34 32 33 34 65.3634 -56.3321 -172.9696 -65.1895 173.115 56.4774 179.7136 58.0181 -58.6194 -159.3093 18.4011 -28.4033 149.3071 86.2775 -96.0121 -2.5425 177.8037 176.9759 -2.6779 -1.2326 178.9812 179.259 -0.5271 179.9594 -58.2378 58.1873 -57.1848 64.618 -178.957 57.0995 178.9023 -64.6727 179.9916 58.1242 -58.1667 57.8814 -63.9861 179.7231 -57.9255 -179.7929 63.9162 60.0487 179.9914 -60.0299 -177.9532 -58.0106 61.9681 -61.9221 58.0205 177.9993 179.8186 0.4848 2.1052 -177.2286 -179.6441 -0.2432 -1.9186 177.4823 -1.0789 179.5397 178.26 -1.1214 0.7158 -179.9188 -178.6868 0.6786 -179.7802 -0.4005 -0.1365 179.2431 179.9786 0.6213 0.3163 -179.0411 118.5886 0.0263 -118.7037 -61.6307 179.8071 61.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8263 LenP2D= 26038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.09D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00122 0.00283 0.00380 0.00413 0.01283 0.01370 0.01373 0.01421 0.01788 0.01839 0.01969 0.02043 0.02087 0.02121 0.02141 0.02156 0.02183 0.03609 0.03657 0.03682 0.04284 0.04561 0.04845 0.04891 0.05528 0.05568 0.07128 0.07456 0.08018 0.08206 0.08374 0.08708 0.09095 0.11498 0.12000 0.12073 0.12452 0.13978 0.15691 0.15923 0.15958 0.15996 0.16000 0.16001 0.16012 0.16030 0.16101 0.16143 0.16546 0.18476 0.20211 0.21893 0.22054 0.22154 0.22718 0.23096 0.23388 0.24678 0.24845 0.25052 0.25515 0.26393 0.29158 0.29681 0.31191 0.31978 0.32438 0.32448 0.32867 0.32867 0.32888 0.32907 0.33162 0.33789 0.33842 0.33889 0.33942 0.34032 0.34065 0.34191 0.34709 0.35260 0.36198 0.40787 0.41782 0.42107 0.43778 0.44699 0.45029 0.46102 0.48480 0.52825 0.56435 0.93417 0.96833 RFO step: Lambda=-7.07713428D-08. 1 2 3 0.00248310 0.00000265 0.00000000 0.00000179 0.00000021 0.00000021 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 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 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 3.10127 3.09821 3.67884 3.57179 2.38669 2.68303 2.65292 1.93363 2.88728 2.08337 2.08395 2.93066 2.09195 2.09180 2.91819 2.09480 2.09503 2.65294 2.65482 2.66543 2.06990 2.65886 2.06941 2.08937 2.08825 2.08949 2.69116 2.69214 2.06155 2.07359 2.88718 2.08986 2.07696 2.08964 2.13115 1.86187 1.87022 1.86047 1.88183 1.83873 2.24802 2.01343 2.02174 1.89904 1.80799 1.81518 1.99178 1.98544 1.94588 1.94147 1.91166 1.90879 1.91327 1.91373 1.87366 1.94894 1.91302 1.91206 1.91338 1.91277 1.86162 2.07575 2.05917 2.14666 2.07662 2.09847 2.10764 2.05909 2.09740 2.12623 1.93657 1.94089 1.93714 1.88341 1.88010 1.88330 2.14273 2.04511 2.09528 2.08426 2.11549 2.08341 2.10405 2.08536 2.09374 2.15437 2.14703 1.98178 1.93899 1.89501 1.94684 1.89581 1.88735 1.89888 1.23122 -0.89402 -2.93016 -1.07142 3.08653 1.05039 -3.06795 1.08999 -0.94615 -2.76210 0.32048 -0.43875 2.64384 1.54290 -1.65770 -0.02321 3.13151 3.11535 -0.01313 -0.00679 3.13148 3.13785 -0.00706 3.12723 -1.03815 1.01077 -1.14679 0.97102 3.01994 1.11286 -3.05252 -1.00360 -3.13307 1.02632 -1.01072 1.03325 -1.09054 -3.12759 -1.01951 3.13989 1.10284 1.04693 -3.13972 -1.04294 -3.11267 -1.01614 1.08064 -1.07501 1.02152 3.11831 3.11054 0.00107 0.03108 -3.07839 -3.10760 0.00171 -0.02759 3.08173 -0.01167 3.13834 3.09763 -0.03555 0.00506 3.13767 -3.10369 0.02893 -3.13768 -0.00435 -0.00958 3.12376 -3.14137 0.00925 0.01297 -3.11960 2.02615 -0.05756 -2.14984 -1.11213 3.08733 0.99506 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00017 0.00013 0.00020 -0.00042 -0.00004 -0.00014 0.00009 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00004 0.00007 -0.00003 0.00000 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00002 0.00007 -0.00002 -0.00003 0.00001 0.00006 -0.00007 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-0.00003 0.00019 -0.00021 0.00001 -0.00027 -0.00017 -0.00019 -0.00009 -0.00011 -0.00032 0.00002 -0.00020 0.00025 0.00016 0.00014 0.00004 0.00673 0.00627 0.00666 0.00625 0.00578 0.00617 -0.00006 -0.00008 -0.00007 0.00006 0.00011 0.00002 -0.00011 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00010 0.00019 -0.00003 0.00008 0.00005 -0.00022 -0.00001 -0.00001 0.00001 0.00009 -0.00013 0.00010 0.00010 -0.00011 -0.00004 0.00004 0.00010 -0.00006 -0.00006 0.00005 -0.00007 0.00000 0.00006 0.00005 0.00000 -0.00012 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00006 -0.00006 0.00002 0.00001 -0.00002 -0.00006 -0.00003 -0.00003 0.00007 0.00004 0.00003 -0.00006 0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00016 0.00015 -0.00045 -0.00009 0.00052 -0.00017 0.00003 0.00016 0.00301 0.00292 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0.00012 0.00001 0.00008 -0.00009 -0.00005 -0.00001 0.00006 0.00011 -0.00010 -0.00001 -0.00012 0.00005 -0.00006 0.00009 0.00005 0.00000 0.00007 0.00004 0.00000 -0.00004 -0.00008 0.00001 0.00021 -0.00010 -0.00011 0.00007 0.00009 -0.00016 0.00005 -0.00017 0.00013 -0.00003 -0.00006 0.00001 0.00004 0.00001 0.00003 -0.00002 0.00008 -0.00007 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00015 -0.00010 0.00002 0.00007 0.00008 0.00010 0.00098 0.00089 0.00087 0.00100 0.00091 0.00089 0.00080 0.00071 0.00069 -0.00295 -0.00302 -0.00305 -0.00312 -0.00302 -0.00309 0.00010 0.00016 0.00001 0.00007 -0.00007 -0.00011 0.00001 -0.00003 -0.00087 -0.00080 -0.00081 -0.00085 -0.00078 -0.00079 -0.00085 -0.00078 -0.00079 0.00032 0.00030 0.00027 0.00027 0.00025 0.00022 0.00019 0.00017 0.00014 0.00005 0.00003 0.00004 0.00011 0.00010 0.00010 0.00005 0.00004 0.00005 -0.00004 0.00001 0.00003 0.00009 0.00008 0.00033 0.00002 0.00026 -0.00007 -0.00005 -0.00012 -0.00011 -0.00002 -0.00001 -0.00027 -0.00025 0.00012 0.00010 0.00006 0.00004 -0.00007 -0.00008 -0.00001 -0.00003 -0.00111 -0.00104 -0.00111 -0.00107 -0.00100 -0.00107 3.10138 3.09826 3.67898 3.57144 2.38676 2.68291 2.65291 1.93365 2.88728 2.08336 2.08396 2.93062 2.09193 2.09181 2.91822 2.09479 2.09503 2.65297 2.65483 2.66536 2.06991 2.65879 2.06942 2.08934 2.08822 2.08947 2.69120 2.69213 2.06157 2.07359 2.88728 2.08984 2.07694 2.08962 2.13112 1.86199 1.86997 1.86038 1.88200 1.83885 2.24803 2.01351 2.02165 1.89899 1.80798 1.81524 1.99189 1.98534 1.94588 1.94135 1.91171 1.90873 1.91336 1.91378 1.87366 1.94901 1.91306 1.91206 1.91334 1.91269 1.86162 2.07596 2.05908 2.14654 2.07670 2.09856 2.10747 2.05914 2.09722 2.12636 1.93655 1.94083 1.93715 1.88345 1.88012 1.88334 2.14271 2.04519 2.09521 2.08427 2.11547 2.08342 2.10409 2.08537 2.09369 2.15439 2.14700 1.98179 1.93884 1.89490 1.94685 1.89588 1.88743 1.89898 1.23220 -0.89314 -2.92929 -1.07041 3.08743 1.05128 -3.06715 1.09070 -0.94545 -2.76505 0.31746 -0.44180 2.64071 1.53988 -1.66080 -0.02311 3.13166 3.11536 -0.01306 -0.00687 3.13136 3.13786 -0.00709 3.12636 -1.03895 1.00997 -1.14764 0.97024 3.01915 1.11201 -3.05330 -1.00439 -3.13276 1.02662 -1.01045 1.03352 -1.09029 -3.12736 -1.01932 3.14006 1.10299 1.04698 -3.13968 -1.04290 -3.11256 -1.01604 1.08074 -1.07496 1.02156 3.11835 3.11050 0.00108 0.03111 -3.07830 -3.10752 0.00204 -0.02757 3.08199 -0.01173 3.13829 3.09751 -0.03566 0.00504 3.13767 -3.10395 0.02867 -3.13757 -0.00425 -0.00952 3.12381 -3.14143 0.00917 0.01296 -3.11963 2.02504 -0.05860 -2.15095 -1.11321 3.08634 0.99399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.008720 0.002483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.787959e-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 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 17 17 2 3 6 9 16 13 16 31 7 18 19 8 20 21 12 22 23 10 11 14 24 15 25 26 27 28 14 15 29 30 17 32 33 34 1.6411 1.6395 1.9468 1.8901 1.263 1.4198 1.4039 1.0232 1.5279 1.1025 1.1028 1.5508 1.107 1.1069 1.5442 1.1085 1.1086 1.4039 1.4049 1.4105 1.0953 1.407 1.0951 1.1056 1.1051 1.1057 1.4241 1.4246 1.0909 1.0973 1.5278 1.1059 1.0991 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 13 13 16 1 1 1 7 7 18 6 6 6 8 8 20 7 7 7 12 12 22 1 1 10 9 9 14 9 9 15 8 8 8 26 26 27 5 5 14 10 10 13 11 11 13 4 4 5 16 16 16 32 32 33 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 6 9 6 9 9 16 31 31 7 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 10 11 11 14 24 24 15 25 25 26 27 28 27 28 28 14 15 15 13 29 29 13 30 30 5 17 17 32 33 34 33 34 34 122.1061 106.6775 107.1556 106.5968 107.821 105.3515 128.8018 115.3609 115.8371 108.8072 103.59 104.0021 114.1206 113.7573 111.4909 111.2378 109.5302 109.3656 109.6224 109.6486 107.3528 111.6662 109.608 109.553 109.6288 109.5935 106.6628 118.9317 117.982 122.9943 118.9817 120.2335 120.7587 117.9769 120.172 121.8243 110.9575 111.205 110.9901 107.9114 107.722 107.9053 122.7692 117.1759 120.0507 119.4191 121.2084 119.3708 120.553 119.4825 119.9624 123.4366 123.0156 113.5475 111.0959 108.5758 111.5455 108.6222 108.1373 108.7977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 9 9 9 2 2 3 3 6 6 16 16 31 31 13 13 31 31 1 1 1 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 5 5 15 15 5 5 14 14 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 14 15 14 15 4 17 4 17 8 20 21 8 20 21 8 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 14 24 14 24 15 25 15 25 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 32 33 34 32 33 70.5437 -51.2238 -167.886 -61.3876 176.8449 60.1827 -175.7805 62.4521 -54.2102 -158.2569 18.362 -25.1383 151.4806 88.4016 -94.9795 -1.3296 179.4221 178.4961 -0.7521 -0.3893 179.4204 179.7856 -0.4047 179.1771 -59.4815 57.913 -65.7062 55.6352 173.0297 63.7619 -174.8967 -57.5022 -179.5118 58.804 -57.9101 59.2006 -62.4835 -179.1976 -58.4134 179.9024 63.1883 59.9849 -179.8926 -59.756 -178.343 -58.2205 61.9161 -61.5934 58.5291 178.6657 178.2208 0.0612 1.781 -176.3786 -178.0523 0.0981 -1.5806 176.5698 -0.6684 179.8136 177.4813 -2.0367 0.29 179.7754 -177.8281 1.6573 -179.776 -0.2491 -0.5487 178.9783 -179.987 0.53 0.7432 -178.7397 116.0901 -3.2982 -123.1768 -63.7205 176.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456371 0.000000 1.454093 2.511668 0.000000 6.820011 7.759814 7.041436 0.000000 5.952401 6.534150 6.576269 2.308971 0.000000 1.767900 2.617919 2.616129 7.343715 6.594902 0.000000 2.701978 3.136806 3.133846 8.814429 8.110054 1.530138 0.000000 4.101410 4.550076 4.547186 9.568275 8.952020 2.536323 1.536270 0.000000 1.732258 2.586321 2.595231 5.207107 4.220410 2.741699 4.117907 5.277164 0.000000 2.721909 3.855264 2.980227 4.140360 3.739883 3.496165 4.878845 5.917740 1.398927 0.000000 2.714836 2.915724 3.824796 5.267372 3.701194 3.589317 4.946515 6.024067 1.398907 2.419635 0.000000 5.228725 5.479590 5.476450 11.028499 10.427289 3.891475 2.529621 1.526606 6.604694 7.275343 7.362157 0.000000 4.529889 5.166415 5.181395 2.914767 1.423790 5.233473 6.733745 7.651158 2.797698 2.417022 2.422473 9.100098 0.000000 4.020618 4.989915 4.349034 2.802378 2.483367 4.702002 6.158154 7.088765 2.426676 1.392674 2.805022 8.508111 1.407750 0.000000 4.014338 4.295145 4.970957 4.310089 2.423333 4.772584 6.212544 7.179562 2.424791 2.802433 1.391949 8.583918 1.415318 2.447627 0.000000 6.927357 7.680116 7.352771 1.210703 1.423837 7.503316 9.015587 9.795364 5.220416 4.415375 4.956267 11.279943 2.540518 3.025107 3.778521 0.000000 8.318684 8.966526 8.805414 2.402538 2.445136 8.885601 10.409055 11.153631 6.592491 5.885456 6.145948 12.652891 3.817358 4.503134 4.842367 1.501229 0.000000 2.406089 2.882160 3.563999 7.376453 6.391240 1.107298 2.168787 2.756889 2.942787 3.842901 3.382143 4.177543 5.108871 4.842562 4.482094 7.391632 8.683725 0.000000 2.406479 3.566209 2.882290 6.853992 6.420367 1.107450 2.168467 2.755744 2.948435 3.254571 3.964134 4.176671 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1S 2S 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 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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|34 H 1S|2S 0.74088 1.22760 0.97463 1.00642 1.14276 0.43371 1.80033 1.80023 1.80032 0.20824 0.20792 0.20726 0.75662 0.75411 0.75864 0.50959 0.34887 0.23303 1.13251 0.85910 0.95187 1.03127 1.21967 1.03173 1.16326 0.45563 0.32565 0.42669 1.13252 0.85909 0.95239 1.03288 1.23598 1.22929 0.94841 0.46400 0.47044 0.26309 1.13243 0.85926 0.97173 0.83784 1.30434 1.06305 1.05149 0.41011 0.32026 0.25934 1.15917 0.83110 0.82283 0.76024 0.97414 1.08690 1.04929 0.14925 0.34325 0.29495 1.17419 0.81405 0.72000 0.73562 0.90284 0.88337 0.93399 0.12095 0.13839 0.22140 1.17426 0.81426 0.72114 0.62152 0.82954 0.90911 0.93128 0.02082 0.12771 0.16885 1.17429 0.81428 0.72519 0.60131 0.86914 0.88339 0.90768 0.05235 0.14049 0.16640 1.17419 0.81387 0.74211 0.53955 0.87352 0.89560 0.91830 -0.07712 0.16688 0.10651 1.17437 0.81396 0.75291 0.54956 0.92017 0.80936 0.88909 -0.00811 0.16143 0.17707 1.17437 0.81401 0.75348 0.53304 0.92247 0.82840 0.86948 0.00996 0.19489 0.12543 1.17422 0.81435 0.72635 0.67684 0.86944 0.92602 0.92550 0.13026 0.22771 0.22791 1.17442 0.81404 0.77037 0.30678 0.81574 0.85282 0.89953 -0.08947 0.04628 -0.09896 1.17431 0.81404 0.75017 0.55560 0.92499 0.84345 0.87395 0.04239 0.20063 0.14067 1.17430 0.81408 0.74692 0.54557 0.91748 0.84439 0.88402 0.13774 0.19428 0.18250 1.17453 0.81414 0.79712 0.21693 0.89987 0.77929 0.81881 0.05618 0.11659 0.08670 1.17414 0.81429 0.72476 0.72236 0.88333 0.94216 0.93417 0.15969 0.23560 0.22724 0.50234 0.23682 0.50234 0.23517 0.50768 0.25827 0.50748 0.25874 0.51446 0.29074 0.51433 0.28962 0.50899 0.21489 0.50774 0.20965 0.51383 0.26708 0.51487 0.26396 0.51391 0.26773 0.50105 0.18227 0.51840 0.24434 0.49665 0.19310 0.50642 0.24693 0.50266 0.22871 0.50683 0.24831 4.2346 2.3563 -5.6778 7.4647 -86.9922 -118.9134 -112.0321 -19.7159 -7.6720 3.7044 18.9870 -12.9341 -6.0529 -19.7159 -7.6720 3.7044 194.6297 22.0826 -19.7094 39.0941 10.4600 -79.8142 50.2619 2.1087 -6.3937 -7.9549 -7537.7897 -899.1579 -593.2915 -146.3481 -218.4159 -61.2264 1.8237 52.0618 35.2471 -1650.7080 -1536.0117 -229.9508 -29.5389 -12.7876 -29.6597 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 0 238.19829999999985 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641123 0.000000 1.639503 2.870771 0.000000 7.066067 8.087844 7.292299 0.000000 6.097835 6.734790 6.787047 2.349451 0.000000 1.946759 2.883906 2.881176 7.782492 6.912008 0.000000 2.835862 3.393880 3.292157 9.209346 8.403523 1.527883 0.000000 4.265689 4.808783 4.720916 10.056699 9.324175 2.540902 1.550838 0.000000 1.890111 2.845300 2.856091 5.299377 4.208705 3.051339 4.394753 5.590355 0.000000 2.847932 4.107390 3.147186 4.260577 3.767462 3.797398 5.120747 6.215896 1.403875 0.000000 2.835125 3.083266 4.084978 5.390471 3.728124 3.854846 5.210730 6.331936 1.404869 2.468306 0.000000 5.389609 5.741515 5.602400 11.494367 10.796636 3.915069 2.560885 1.544238 6.921714 7.555170 7.687317 0.000000 4.679794 5.384436 5.402738 2.989942 1.419798 5.554600 7.025694 8.012445 2.790280 2.447618 2.459081 9.457539 0.000000 4.165217 5.237744 4.528017 2.901716 2.496531 5.025487 6.430702 7.430551 2.424708 1.410484 2.853115 8.831483 1.424103 0.000000 4.145910 4.469497 5.214082 4.391084 2.427545 5.061439 6.495863 7.522612 2.409957 2.830353 1.407007 8.939769 1.424621 2.467696 0.000000 7.102450 7.911261 7.573596 1.262983 1.403864 7.862261 9.343122 10.212704 5.235773 4.478522 4.993798 11.685917 2.546499 3.072159 3.778829 0.000000 8.499416 9.180406 9.048201 2.456048 2.453342 9.244021 10.744891 11.581190 6.613584 5.967314 6.176171 13.075349 3.836419 4.572245 4.838668 1.527830 0.000000 2.452333 2.945310 3.759013 7.835565 6.704505 1.102473 2.219595 2.890978 3.160273 4.104704 3.567959 4.316662 5.413289 5.153992 4.730319 7.755952 9.042239 0.000000 2.458634 3.756680 3.022281 7.201997 6.618359 1.102777 2.215428 2.870363 3.090568 3.431686 4.078603 4.295362 5.311393 4.597521 5.091595 7.415527 8.831816 1.822739 0.000000 2.985008 2.969212 3.611605 9.780920 8.766282 2.165818 1.107010 2.187153 4.683490 5.622869 5.305715 2.797875 7.379839 6.929694 6.667938 9.809890 11.171820 2.535994 3.113044 0.000000 2.967356 3.737673 2.826234 9.279624 8.688606 2.163645 1.106935 2.187435 4.620157 5.146128 5.638476 2.791960 7.292703 6.520506 6.908796 9.536071 10.993587 3.112930 2.539406 1.783741 0.000000 4.586223 4.926846 5.361282 10.169079 9.254167 2.776697 2.188091 1.108520 5.728149 6.478198 6.248161 2.182562 7.997178 7.591691 7.391533 10.209101 11.501283 2.681617 3.209001 2.537077 3.101875 0.000000 4.570984 5.421170 4.866647 9.680348 9.171900 2.768762 2.187470 1.108641 5.670021 6.063057 6.525324 2.182196 7.908613 7.213115 7.600971 9.937886 11.319314 3.223859 2.649142 3.101274 2.541360 1.778391 0.000000 2.955795 4.437537 2.703356 4.716378 4.672699 3.791151 4.925606 6.002032 2.172376 1.095345 3.451159 7.246561 3.447832 2.183922 3.924750 5.176664 6.699649 4.362128 3.267094 5.547545 4.737002 6.437474 5.749401 0.000000 2.932464 2.596391 4.384355 6.435692 4.617600 3.888799 5.086115 6.208538 2.172398 3.450391 1.095086 7.484043 3.462516 3.947283 2.191769 5.948551 7.025365 3.430063 4.380586 4.965699 5.634493 6.021228 6.576016 4.338340 0.000000 5.496971 5.988564 5.379435 11.580018 11.051381 4.234867 2.822413 2.197385 7.101670 7.605448 8.017655 1.105646 9.689815 8.928961 9.277313 11.870979 13.310405 4.864638 4.498157 3.161188 2.599387 3.107588 2.544369 7.151961 7.901266 0.000000 6.358341 6.736769 6.611294 12.157215 11.499624 4.733779 3.527202 2.200067 7.780148 8.368756 8.509620 1.105054 10.202286 9.589379 9.708223 12.357662 13.721402 5.020817 4.996090 3.812973 3.809698 2.526633 2.528101 8.063328 8.315439 1.787489 0.000000 5.507691 5.540499 5.829982 11.993190 11.119827 4.239349 2.821119 2.197848 7.147215 7.940829 7.791830 1.105712 9.762094 9.238196 9.105181 12.099818 13.466217 4.521942 4.850365 2.604327 3.149136 2.547465 3.107765 7.717196 7.442759 1.785867 1.787472 0.000000 5.032740 6.219430 5.139363 2.180330 2.738452 5.806258 7.164140 8.098598 3.424128 2.184990 3.943856 9.480206 2.177645 1.090926 3.451277 2.774541 4.293808 6.025822 5.229676 7.755352 7.153777 8.325752 7.761947 2.536168 5.037982 9.502834 10.203826 9.970136 0.000000 5.003566 5.049596 6.179696 4.899172 2.639674 5.860959 7.265722 8.246293 3.407884 3.927558 2.168736 9.655884 2.189762 3.461184 1.097296 4.040274 4.791758 5.378270 5.983889 7.337076 7.768572 8.001112 8.389484 5.021737 2.524775 10.072465 10.398800 9.749475 4.355673 0.000000 6.564058 6.985962 7.412755 3.221948 1.023235 7.375382 8.866903 9.777855 4.708369 4.522855 3.936395 11.254079 2.075414 3.378384 2.532069 2.066379 2.506522 7.037545 7.192219 9.137515 9.241445 9.612130 9.701759 5.505252 4.647126 11.583045 11.949485 11.507584 3.743769 2.293449 0.000000 8.758202 9.291847 9.310951 3.159185 2.780086 9.684309 11.165594 12.101066 6.889156 6.349082 6.340876 13.572161 4.142042 4.997945 4.984086 2.184855 1.105905 9.474396 9.369406 11.504881 11.405790 12.023954 11.920520 7.124784 7.113283 13.802213 14.273042 13.891790 4.820825 4.805222 2.600915 0.000000 9.248024 10.041905 9.667931 2.566880 3.371509 9.951543 11.439210 12.239420 7.382991 6.582831 7.085556 13.728061 4.669472 5.172646 5.796793 2.147578 1.099080 9.816764 9.448679 11.934358 11.628253 12.206660 11.898921 7.191650 7.988189 13.914977 14.351369 14.180296 4.680792 5.839694 3.574873 1.790885 0.000000 8.747457 9.363757 9.458614 3.201071 2.738008 9.326395 10.849487 11.588320 6.864397 6.356262 6.291503 13.109732 4.112092 5.009381 4.924934 2.190414 1.105792 9.005850 8.936906 11.263790 11.199950 11.407033 11.334280 7.160661 7.059988 13.429744 13.699397 13.491846 4.865470 4.722315 2.517607 1.790856 1.792762 0.000000 1.0443689 0.1394030 0.1356342 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= 200 202 202 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8129 LenP2D= 25389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1144.05952850618 -1144.00305171665 0.056476789534 -1144.53361681445 -0.530565097802 -1144.52266911516 0.010947699285 -1144.67140217872 -0.148733063561 -1144.71312793275 -0.041725754023 -1144.71676843676 -0.003640504012 -1144.71744720855 -0.000678771791 -1144.71750221085 -0.000055002296 -1144.71750354204 -0.000001331194 -1144.71750430970 -0.000000767656 -1144.71744971620 0.000054593499 -1144.71744997666 -0.000000260466 -1144.71744992208 0.000000054585 -1144.71744999565 -0.000000073570 -1144.71745000129 -0.000000005643 -1144.71745000135 -0.000000000054 -1144.71745000137 -0.000000000023 -1144.71745000135 0.000000000014 -1144.71745000 19 1.141883463236e+03 -5.334931970486e+03 1.724499198268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66602818e+00 9.27042682e-01 -2.23382839e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 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 1 0.048151375 0.084697342 -0.060570494 -0.054044194 -0.150856245 -0.087340743 -0.027438031 0.016693698 0.182358460 -0.013616411 0.043383103 0.058342218 -0.000657431 0.002504033 0.004443067 -0.030602431 0.053170767 -0.030004741 -0.006602719 -0.005297812 0.004017592 0.003608531 0.001931534 -0.001452417 0.057743762 0.008220723 -0.010480757 -0.009123798 0.005851912 0.009484515 -0.009727411 -0.010063034 -0.012299666 -0.004548229 0.002102066 -0.000823465 0.017170096 -0.000770482 -0.009628585 0.005873360 0.008349008 0.011017224 0.001432664 0.002298216 0.004279627 0.002039659 -0.044354677 -0.055839423 0.019495861 0.005035648 -0.000505510 0.003197421 -0.008553282 0.002015261 0.003595475 -0.005861123 0.006189015 0.001768659 0.002065313 0.000003141 0.001596846 0.000735094 -0.002159380 0.000308158 -0.000802772 -0.001236365 0.000542016 0.000644271 0.001150839 -0.000692809 -0.001046602 -0.000371141 -0.000854084 0.000716994 0.001812969 -0.000415786 0.000111451 0.006136710 -0.003252181 0.004915150 -0.002748204 -0.001304224 -0.005464431 -0.002663587 -0.001979362 -0.003230254 -0.003967027 0.003567564 -0.002597455 -0.004940348 0.001472579 0.001450867 0.001106909 -0.000750280 -0.005227821 -0.000683640 -0.003639063 -0.000662432 0.000427706 -0.002315582 -0.000088766 -0.005069763 0.182358460 0.031579230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.79610862578 -1144.79631244539 -0.000203819610 -1144.79631179822 0.000000647171 -1144.79631259442 -0.000000796198 -1144.79626858641 0.000044008011 -1144.79626834157 0.000000244835 -1144.79626870123 -0.000000359660 -1144.79626877434 -0.000000073108 -1144.79626885313 -0.000000078790 -1144.79626885952 -0.000000006389 -1144.79626885953 -0.000000000011 -1144.79626885959 -0.000000000060 -1144.79626886 12 1.140075907649e+03 -5.237826239972e+03 1.677379711545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.276578 -18.759723 -18.747671 -18.747475 -14.065483 -10.029937 -9.983503 -9.953843 -9.948684 -9.939523 -9.938031 -9.936534 -9.925484 -9.921840 -9.909680 -9.906461 -9.888347 -7.868946 -5.888799 -5.887033 -5.885812 -0.973695 -0.950179 -0.886990 -0.859362 -0.804675 -0.745806 -0.726783 -0.707381 -0.693507 -0.678127 -0.632018 -0.597736 -0.586243 -0.558138 -0.537265 -0.532468 -0.512299 -0.470315 -0.451002 -0.445293 -0.427760 -0.426955 -0.420165 -0.417977 -0.402409 -0.399194 -0.396350 -0.382863 -0.376574 -0.370818 -0.365655 -0.362130 -0.353417 -0.340360 -0.333722 -0.326571 -0.314861 -0.304297 -0.294471 -0.293002 -0.254948 -0.236644 -0.225406 -0.225084 -0.223492 -0.222392 -0.217064 -0.082205 -0.064931 -0.061246 -0.036238 -0.001905 0.002994 0.020056 0.028585 0.069809 0.078660 0.080603 0.087813 0.093098 0.113109 0.116721 0.118516 0.124364 0.129018 0.143293 0.149756 0.153913 0.156999 0.161738 0.163253 0.168107 0.173417 0.174511 0.185425 0.192316 0.200667 0.218933 0.227755 0.234225 0.239824 0.244342 0.255317 0.256376 0.260011 0.264932 0.278628 0.282059 0.287334 0.296412 0.296804 0.304510 0.311831 0.319138 0.325876 0.332547 0.342529 0.348628 0.357788 0.361056 0.372879 0.374813 0.386156 0.390200 0.401630 0.410287 0.415849 0.419719 0.435557 0.446722 0.468324 0.476019 0.480320 0.487177 0.493880 0.519162 0.543643 0.570306 0.585228 0.594558 0.597470 0.620765 0.635476 0.637718 0.664417 0.686197 0.699428 0.725747 0.749933 0.761393 0.765807 0.783647 0.794352 0.811299 0.825900 0.839093 0.870615 0.873401 0.884607 0.898356 0.914136 0.932978 0.939528 0.961819 0.976764 0.996825 0.997538 1.012309 1.020238 1.033366 1.036225 1.059827 1.073634 1.079510 1.097987 1.115174 1.136080 1.163647 1.182820 1.197963 1.215359 1.232564 1.285044 1.349058 1.374043 1.401022 1.417406 1.454659 1.515709 1.654364 5.087093 5.170534 5.205733 7.422028 22.266516 22.389486 22.478292 22.525756 22.551003 22.575377 22.592975 22.608683 22.630622 22.652499 22.691286 22.754633 31.470544 41.441872 41.454581 41.521555 191.671226 121.097956 29.117332 29.119594 29.119600 22.044690 15.958860 15.957251 15.953152 15.955283 15.954675 15.954711 15.954505 15.954347 15.954864 15.957680 15.959070 15.957678 18.405485 17.467826 17.473166 17.475538 2.463582 2.571650 2.099870 2.837810 1.594216 1.505273 1.684192 1.620516 1.688391 1.515536 1.995676 1.535187 1.509879 1.977627 1.633644 1.276928 1.298610 1.724039 1.541410 1.010011 1.399991 1.149741 1.813312 1.396501 1.223737 1.197049 1.225688 1.450274 1.084152 2.192000 1.705293 1.931324 1.231880 1.304532 1.396486 1.126976 1.387556 1.214498 1.611506 1.053092 1.155436 2.148007 2.166152 2.278248 1.934809 2.282985 2.099421 1.841813 1.410168 3.074054 2.141531 2.667498 2.439741 2.772588 1.302180 1.146326 1.547949 1.266308 1.235180 1.346888 1.328270 1.257052 1.234221 1.141225 1.245399 1.299621 1.179284 1.362704 1.377639 1.292492 1.227242 1.214261 0.863850 1.483936 1.172398 1.694565 0.997527 1.248353 1.562410 1.197361 1.554881 1.588881 1.322728 1.451016 1.585254 1.313155 1.547037 1.426056 1.239451 1.444920 1.403783 1.520266 1.533718 1.843523 1.840117 1.560647 1.715451 1.937348 1.494984 1.744648 2.106667 1.771408 2.461312 1.602663 1.959379 1.754608 2.354546 1.964697 1.521613 2.352940 1.995974 2.081406 2.094787 3.303556 2.296677 2.402955 2.067646 2.208282 2.743093 3.155230 2.524172 2.262093 2.311224 2.126116 2.435145 2.493912 2.619755 2.598098 2.658145 2.667900 2.595074 2.603713 2.754894 2.974647 2.677572 2.625551 2.903748 2.867148 2.643577 2.870066 2.741296 2.851661 2.918518 3.069814 2.971670 3.051746 3.151578 3.092132 2.690029 2.570938 2.809526 2.607035 2.807273 2.763371 2.672443 2.629175 2.766185 2.621278 2.629793 2.803066 2.542621 2.671622 2.775463 3.011137 3.639683 3.323598 4.188689 3.313573 4.745288 4.981213 13.866934 13.874560 13.822261 29.770338 57.408073 57.405431 57.413956 57.409561 57.407360 57.406192 57.386603 57.394307 57.389930 57.371457 57.397301 57.383889 80.072508 105.856677 105.854283 105.846624 495.420217 1.140075907649D+03 PT3941S Tue Jan 9 23:30:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O 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 H 1.088835 -0.597381 -0.588076 -0.209848 -0.471112 -0.644802 -0.318497 -0.334514 -0.153418 -0.239811 -0.225532 -0.698618 0.508452 -0.320193 -0.441278 0.239852 -0.817755 0.260839 0.262492 0.234056 0.233783 0.194798 0.196043 0.276119 0.282605 0.219096 0.221166 0.218366 0.316683 0.237260 0.310248 0.246649 0.268629 0.244862 0.00000 -10.02994 -9.98350 -9.95384 -9.94868 -9.93952 -9.93803 -9.93653 -9.92548 -9.92184 -9.90968 -9.90646 -9.88835 -7.86895 -5.88880 -5.88703 -5.88581 -0.97370 -0.95018 -0.88699 -0.85936 -0.80468 -0.74581 -0.72678 -0.70738 -0.69351 -0.67813 -0.63202 -0.59774 -0.58624 -0.55814 -0.53726 -0.53247 -0.51230 -0.47031 -0.45100 -0.44529 -0.42776 -0.42695 -0.42016 -0.41798 -0.40241 -0.39919 -0.39635 -0.38286 -0.37657 -0.37082 -0.36565 -0.36213 -0.35342 -0.34036 -0.33372 -0.32657 -0.31486 -0.30430 -0.29447 -0.29300 -0.25495 -0.23664 -0.22541 -0.22508 -0.22349 -0.22239 -0.21706 -0.08220 -0.06493 -0.06125 -0.03624 -0.00190 0.00299 0.02006 0.02858 0.06981 0.07866 0.08060 0.08781 0.09310 0.11311 0.11672 0.11852 0.12436 0.12902 0.14329 0.14976 0.15391 0.15700 0.16174 0.16325 0.16811 0.17342 0.17451 0.18543 0.19232 0.20067 0.21893 0.22776 0.23423 0.23982 0.24434 0.25532 0.25638 0.26001 0.26493 0.27863 0.28206 0.28733 0.29641 0.29680 0.30451 0.31183 0.31914 0.32588 0.33255 0.34253 0.34863 0.35779 0.36106 0.37288 0.37481 0.38616 0.39020 0.40163 0.41029 0.41585 0.41972 0.43556 0.44672 0.46832 0.47602 0.48032 0.48718 0.49388 0.51916 0.54364 0.57031 0.58523 0.59456 0.59747 0.62076 0.63548 0.63772 0.66442 0.68620 0.69943 0.72575 0.74993 0.76139 0.76581 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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|34 H 1S|2S 0.74103 1.22738 0.97781 1.00525 1.12791 0.63435 1.79752 1.79729 1.79664 0.20969 0.20905 0.20833 0.70068 0.70379 0.70392 0.53769 0.41356 0.31957 1.13286 0.85893 0.97647 1.01860 1.21456 0.94485 1.10123 0.50235 0.35703 0.45456 1.13287 0.85893 0.97688 1.02062 1.23180 1.21313 0.81431 0.50951 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0.79532 0.24611 0.88654 0.76593 0.81256 0.07416 0.12583 0.08405 1.17418 0.81430 0.72477 0.72771 0.87528 0.93959 0.92664 0.16155 0.23386 0.21868 0.50633 0.23144 0.50655 0.23286 0.50873 0.26050 0.50785 0.25753 0.51369 0.28763 0.51354 0.28799 0.50696 0.20875 0.50612 0.20290 0.51026 0.27230 0.51084 0.26991 0.51028 0.27316 0.50297 0.17806 0.51397 0.25555 0.49702 0.18873 0.50406 0.25265 0.50437 0.22261 0.50494 0.25866 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 S O O O 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 H 0.888534 -0.561448 -0.556821 -0.247800 -0.444680 -0.591045 -0.295103 -0.342627 -0.075111 -0.252348 -0.240710 -0.684814 0.504594 -0.326706 -0.428404 0.220731 -0.796552 0.262230 0.260586 0.230771 0.234616 0.198685 0.198474 0.284286 0.290983 0.217446 0.219248 0.216566 0.318968 0.230481 0.314254 0.243296 0.273017 0.236399 0.00000 1.44640804e+00 9.74632318e-01 -2.39713979e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6764 2.4773 -6.0929 7.5350 -87.0358 -120.2914 -113.0831 -22.3068 -8.8697 3.2287 19.7676 -13.4880 -6.2797 -22.3068 -8.8697 3.2287 162.2675 24.5646 -20.2771 35.6711 5.3529 -93.6724 45.8065 1.4210 -4.9429 -8.1118 -8142.9362 -922.7411 -622.6440 -201.5981 -284.9465 -46.4391 -14.5468 24.9865 20.7405 -1773.2190 -1669.0068 -239.9020 -45.4958 -24.6115 -26.8362 0 -1144.7962689 9.97E-9 1.529E-5 14.6967544,-10.0279808,-4.6687736,-16.5845553,-6.5944076,2.4004957 C01 [X(C12H17N1O3S1)] 1.446408 0.9746323 -2.3971398 @ -0.000036679 0.000008110 0.000019397 -0.000011470 -0.000000393 0.000023085 0.000015470 0.000007426 -0.000018032 0.000005745 0.000004147 0.000051007 0.000026714 0.000036529 0.000000923 0.000011786 -0.000030433 0.000007603 0.000014271 0.000002235 -0.000015203 -0.000000365 -0.000004100 -0.000003232 0.000023743 0.000008193 -0.000027317 0.000003968 -0.000015740 0.000017490 -0.000029611 0.000028948 0.000010777 -0.000003076 0.000003930 0.000002889 -0.000023047 -0.000009439 0.000010365 -0.000000547 -0.000005682 -0.000003369 0.000017491 0.000000881 -0.000011992 -0.000012034 -0.000046861 -0.000059447 -0.000017137 0.000020271 -0.000016674 0.000004266 0.000017243 -0.000004955 -0.000001847 -0.000007256 0.000011144 0.000000405 -0.000006159 0.000002416 -0.000003111 0.000001690 -0.000003540 -0.000001337 -0.000000530 -0.000000460 -0.000003893 0.000002127 -0.000003412 -0.000006553 -0.000000673 -0.000002589 0.000012554 -0.000007182 -0.000002139 0.000001236 0.000002001 -0.000005735 0.000001813 -0.000002501 -0.000002605 0.000002076 0.000001736 0.000000929 0.000003098 0.000003345 -0.000001974 -0.000003392 0.000001770 0.000002267 -0.000004266 -0.000002879 -0.000000158 0.000006182 0.000004439 0.000027377 -0.000002027 0.000008899 -0.000004232 0.000009575 -0.000024091 -0.000000604 238.19829999999985 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000237535 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18329.inp" -scrdir="/scratch/" chk=000237535-Freq.chk nprocshared=4 mem=3GB #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 000237535 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 32 16 16 16 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 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 (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| 0.000109 0.000028 0.110424 0.029563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.5743733725 212 488 212 68 68 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 34 34 34 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 0 238.19829999999985 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641123 0.000000 1.639503 2.870771 0.000000 7.066067 8.087845 7.292299 0.000000 6.097836 6.734790 6.787047 2.349450 0.000000 1.946760 2.883906 2.881177 7.782493 6.912008 0.000000 2.835862 3.393880 3.292158 9.209347 8.403524 1.527883 0.000000 4.265689 4.808783 4.720917 10.056699 9.324175 2.540902 1.550838 0.000000 1.890111 2.845300 2.856092 5.299377 4.208705 3.051339 4.394753 5.590355 0.000000 2.847931 4.107390 3.147186 4.260578 3.767462 3.797398 5.120747 6.215896 1.403875 0.000000 2.835125 3.083267 4.084978 5.390471 3.728124 3.854846 5.210731 6.331936 1.404869 2.468306 0.000000 5.389608 5.741515 5.602401 11.494367 10.796636 3.915068 2.560884 1.544237 6.921714 7.555170 7.687317 0.000000 4.679793 5.384436 5.402738 2.989942 1.419798 5.554600 7.025695 8.012445 2.790280 2.447618 2.459081 9.457539 0.000000 4.165217 5.237743 4.528016 2.901717 2.496531 5.025487 6.430703 7.430551 2.424708 1.410484 2.853114 8.831482 1.424103 0.000000 4.145910 4.469497 5.214082 4.391085 2.427546 5.061439 6.495863 7.522612 2.409957 2.830353 1.407007 8.939769 1.424620 2.467696 0.000000 7.102449 7.911261 7.573596 1.262983 1.403864 7.862261 9.343122 10.212704 5.235773 4.478522 4.993798 11.685916 2.546499 3.072159 3.778830 0.000000 8.499415 9.180406 9.048201 2.456048 2.453341 9.244021 10.744892 11.581191 6.613584 5.967314 6.176170 13.075348 3.836420 4.572245 4.838668 1.527830 0.000000 2.452334 2.945311 3.759014 7.835565 6.704506 1.102473 2.219596 2.890978 3.160274 4.104705 3.567960 4.316662 5.413289 5.153992 4.730319 7.755952 9.042239 0.000000 2.458633 3.756680 3.022282 7.201997 6.618359 1.102777 2.215429 2.870363 3.090568 3.431686 4.078603 4.295362 5.311393 4.597520 5.091594 7.415527 8.831816 1.822739 0.000000 2.985008 2.969212 3.611606 9.780920 8.766283 2.165818 1.107010 2.187153 4.683490 5.622869 5.305715 2.797875 7.379838 6.929694 6.667937 9.809890 11.171820 2.535995 3.113044 0.000000 2.967356 3.737673 2.826234 9.279625 8.688606 2.163645 1.106935 2.187435 4.620157 5.146128 5.638476 2.791960 7.292703 6.520506 6.908796 9.536071 10.993587 3.112931 2.539407 1.783741 0.000000 4.586223 4.926846 5.361283 10.169080 9.254168 2.776697 2.188091 1.108520 5.728149 6.478198 6.248162 2.182561 7.997178 7.591691 7.391533 10.209102 11.501283 2.681617 3.209001 2.537077 3.101875 0.000000 4.570984 5.421170 4.866648 9.680348 9.171900 2.768762 2.187470 1.108641 5.670021 6.063057 6.525324 2.182196 7.908612 7.213115 7.600971 9.937886 11.319314 3.223858 2.649142 3.101274 2.541361 1.778391 0.000000 2.955795 4.437536 2.703356 4.716378 4.672699 3.791151 4.925607 6.002032 2.172376 1.095346 3.451158 7.246561 3.447832 2.183922 3.924750 5.176663 6.699649 4.362128 3.267094 5.547545 4.737002 6.437474 5.749400 0.000000 2.932464 2.596392 4.384355 6.435692 4.617600 3.888799 5.086115 6.208538 2.172397 3.450390 1.095086 7.484043 3.462515 3.947282 2.191768 5.948550 7.025365 3.430063 4.380585 4.965699 5.634493 6.021228 6.576016 4.338340 0.000000 5.496971 5.988564 5.379435 11.580019 11.051382 4.234867 2.822413 2.197384 7.101670 7.605448 8.017655 1.105646 9.689814 8.928961 9.277313 11.870979 13.310405 4.864638 4.498157 3.161188 2.599387 3.107587 2.544369 7.151961 7.901266 0.000000 6.358340 6.736769 6.611294 12.157215 11.499624 4.733779 3.527202 2.200066 7.780148 8.368756 8.509621 1.105054 10.202286 9.589378 9.708223 12.357661 13.721402 5.020817 4.996090 3.812973 3.809697 2.526633 2.528101 8.063328 8.315439 1.787488 0.000000 5.507691 5.540499 5.829983 11.993191 11.119827 4.239349 2.821118 2.197848 7.147215 7.940829 7.791831 1.105711 9.762094 9.238195 9.105181 12.099818 13.466217 4.521942 4.850365 2.604327 3.149136 2.547464 3.107765 7.717196 7.442759 1.785866 1.787472 0.000000 5.032739 6.219430 5.139362 2.180331 2.738451 5.806257 7.164140 8.098597 3.424127 2.184990 3.943855 9.480205 2.177645 1.090926 3.451277 2.774541 4.293808 6.025821 5.229675 7.755351 7.153776 8.325752 7.761947 2.536167 5.037980 9.502833 10.203825 9.970135 0.000000 5.003566 5.049597 6.179697 4.899172 2.639675 5.860960 7.265723 8.246293 3.407884 3.927558 2.168736 9.655884 2.189762 3.461183 1.097296 4.040274 4.791758 5.378270 5.983889 7.337076 7.768573 8.001113 8.389484 5.021737 2.524775 10.072465 10.398800 9.749475 4.355673 0.000000 6.564058 6.985961 7.412755 3.221948 1.023235 7.375381 8.866903 9.777855 4.708368 4.522854 3.936395 11.254078 2.075414 3.378383 2.532069 2.066379 2.506522 7.037544 7.192219 9.137514 9.241445 9.612130 9.701759 5.505252 4.647125 11.583044 11.949484 11.507584 3.743769 2.293449 0.000000 8.758202 9.291848 9.310951 3.159184 2.780086 9.684310 11.165595 12.101066 6.889156 6.349082 6.340876 13.572160 4.142043 4.997945 4.984087 2.184856 1.105905 9.474396 9.369406 11.504881 11.405790 12.023954 11.920520 7.124785 7.113282 13.802213 14.273042 13.891790 4.820826 4.805222 2.600916 0.000000 9.248023 10.041905 9.667931 2.566880 3.371509 9.951543 11.439210 12.239420 7.382991 6.582831 7.085556 13.728060 4.669472 5.172646 5.796794 2.147579 1.099080 9.816764 9.448678 11.934358 11.628253 12.206660 11.898920 7.191650 7.988189 13.914977 14.351368 14.180295 4.680793 5.839694 3.574874 1.790886 0.000000 8.747457 9.363757 9.458614 3.201071 2.738008 9.326395 10.849488 11.588321 6.864397 6.356261 6.291503 13.109731 4.112092 5.009381 4.924934 2.190414 1.105791 9.005850 8.936906 11.263790 11.199950 11.407034 11.334280 7.160661 7.059987 13.429744 13.699397 13.491846 4.865471 4.722315 2.517607 1.790857 1.792761 0.000000 C12H17NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:12,17,8,7,14,15,10,11,6,16,13,9,5,4,2,3,1/E:(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:34SO1O1O1NCCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s1;s9;s9;s8;s5;s10s13;s11s13;s4s5;s16;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0443690 0.1394030 0.1356342 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= 9870 NPrTT= 49235 LenC2= 8129 LenP2D= 25389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1144.08645417999 -1143.58515143547 0.501302744517 -1144.43097669001 -0.845825254542 -1144.14600228059 0.284974409422 -1144.73480345023 -0.588801169638 -1144.74776519960 -0.012961749373 -1144.79355176752 -0.045786567917 -1144.79554462289 -0.001992855373 -1144.79618387370 -0.000639250811 -1144.79624775420 -0.000063880498 -1144.79625076667 -0.000003012468 -1144.79626504552 -0.000014278849 -1144.79626478961 0.000000255911 -1144.79626525999 -0.000000470380 -1144.79626532875 -0.000000068759 -1144.79626540964 -0.000000080897 -1144.79626541669 -0.000000007049 -1144.79626541720 -0.000000000504 -1144.79626541726 -0.000000000063 -1144.79626541724 0.000000000021 -1144.79626542 20 1.140075870965e+03 -5.237826084766e+03 1.677379575011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736182. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 4.31D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 1.16D+02 2.40D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 4.41D-01 8.00D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.80D-04 1.32D-03. 69 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 3.10D-08 1.64D-05. 8 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 2.50D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 1.20D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.233 9.558 138.669 7.212 -22.053 137.207 392.870 38.432 299.039 15.166 -96.982 312.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1762.800S Tue Jan 9 23:37:49 2018 -88.27658 -18.75973 -18.74767 -18.74746 -14.06548 -10.02994 -9.98351 -9.95385 -9.94868 -9.93953 -9.93804 -9.93654 -9.92549 -9.92184 -9.90968 -9.90646 -9.88834 -7.86894 -5.88880 -5.88703 -5.88581 -0.97370 -0.95018 -0.88699 -0.85936 -0.80468 -0.74580 -0.72679 -0.70738 -0.69351 -0.67813 -0.63202 -0.59774 -0.58624 -0.55814 -0.53727 -0.53247 -0.51230 -0.47032 -0.45100 -0.44529 -0.42776 -0.42696 -0.42016 -0.41798 -0.40241 -0.39919 -0.39635 -0.38286 -0.37658 -0.37082 -0.36566 -0.36213 -0.35342 -0.34037 -0.33373 -0.32657 -0.31486 -0.30429 -0.29447 -0.29300 -0.25495 -0.23664 -0.22541 -0.22508 -0.22349 -0.22239 -0.21706 -0.08221 -0.06494 -0.06125 -0.03624 -0.00191 0.00299 0.02007 0.02858 0.06981 0.07866 0.08060 0.08781 0.09309 0.11311 0.11672 0.11851 0.12437 0.12902 0.14329 0.14976 0.15391 0.15700 0.16173 0.16325 0.16810 0.17342 0.17450 0.18543 0.19230 0.20066 0.21893 0.22775 0.23421 0.23982 0.24431 0.25528 0.25638 0.26000 0.26493 0.27863 0.28206 0.28733 0.29642 0.29679 0.30451 0.31183 0.31915 0.32583 0.33254 0.34253 0.34861 0.35779 0.36104 0.37286 0.37478 0.38616 0.39016 0.40161 0.41028 0.41584 0.41970 0.43555 0.44672 0.46832 0.47603 0.48033 0.48718 0.49386 0.51915 0.54360 0.57027 0.58525 0.59456 0.59748 0.62077 0.63548 0.63782 0.66440 0.68620 0.69944 0.72574 0.74995 0.76140 0.76580 0.78364 0.79436 0.81129 0.82589 0.83906 0.87061 0.87340 0.88463 0.89835 0.91412 0.93295 0.93952 0.96181 0.97675 0.99681 0.99754 1.01231 1.02027 1.03337 1.03627 1.05981 1.07362 1.07950 1.09799 1.11517 1.13603 1.16365 1.18281 1.19796 1.21536 1.23257 1.28502 1.34905 1.37405 1.40103 1.41740 1.45468 1.51571 1.65434 5.08711 5.17055 5.20573 7.42204 22.26651 22.38948 22.47830 22.52575 22.55100 22.57538 22.59297 22.60868 22.63063 22.65251 22.69128 22.75463 31.47054 41.44188 41.45459 41.52155 191.67123 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 S O O O 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 H 0.888581 -0.561463 -0.556810 -0.247768 -0.444739 -0.591011 -0.295087 -0.342593 -0.075249 -0.252365 -0.240616 -0.684768 0.504563 -0.326785 -0.428332 0.220699 -0.796545 0.262228 0.260572 0.230766 0.234602 0.198672 0.198460 0.284312 0.290979 0.217430 0.219236 0.216548 0.319032 0.230472 0.314260 0.243296 0.273020 0.236404 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 S O O O N C C C C C C C C C C C C 0.888581 -0.561463 -0.556810 -0.247768 -0.130478 -0.068212 0.170282 0.054539 -0.075249 0.031946 0.050363 -0.031554 0.504563 -0.007753 -0.197860 0.220699 -0.043825 0.00000 -1.45460972e+00 -6.99328769e-01 -2.48661076e+00 2.76232692e+02 9.55824124e+00 1.38669105e+02 7.21208582e+00 -2.20526556e+01 1.37206623e+02 -69.4732 -7.1444 -4.5898 -2.4020 -0.0010 0.0006 0.0011 13.3801 25.3572 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 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 -69.4580 12.7729 25.2557 36.3424 61.0672 68.5508 76.6480 95.0197 111.4496 123.9851 163.8316 174.9378 204.9278 218.1585 220.0039 239.5756 306.0865 318.0763 333.7924 372.2083 376.1498 408.9605 414.2545 480.7363 520.6832 556.4980 582.6940 598.1832 619.7547 647.6968 675.0731 726.2950 744.8138 781.9550 790.2007 816.9860 837.3869 869.6255 882.9702 892.4636 927.4911 935.8908 962.3280 982.8304 991.1760 998.0783 1026.7709 1032.7567 1054.8803 1061.0604 1070.5473 1100.0774 1117.8254 1180.8878 1199.9415 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