Gaussian 09 GINC-KIMIK2019 CBGUSER 000290106 EM64L-G09RevD.01 12-Apr-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 190.1554999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1912.inp" -scrdir="/scratch/" chk=000290106.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290106 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 32 16 16 16 14 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 14.0030740 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 2 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 7 8 12 13 6 10 11 7 8 14 9 15 16 17 18 19 20 12 21 22 13 23 24 25 26 27 28 1.4417 1.4456 1.7915 1.7788 1.4417 1.4416 1.4953 1.5035 1.5028 1.5714 1.552 1.1182 1.5088 1.1088 1.1018 1.0954 1.0978 1.1013 1.1036 1.5365 1.1113 1.1148 1.5374 1.1117 1.1111 1.1046 1.1041 1.1041 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 12 6 6 10 5 5 5 7 7 8 1 1 1 6 6 9 1 1 1 6 6 16 7 7 7 18 18 19 5 5 5 12 12 21 5 5 5 13 13 23 4 4 4 10 10 25 4 4 4 11 11 27 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 8 7 8 8 13 10 11 11 7 8 14 8 14 14 6 9 15 9 15 15 6 16 17 16 17 17 18 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 118.6486 115.049 112.989 111.1232 111.6373 81.6567 112.0749 110.3554 111.5041 109.1032 113.8739 113.3131 111.8803 96.7212 109.725 110.3956 90.2082 112.4602 114.2416 118.3955 110.8117 109.7053 91.3103 114.5355 116.6819 114.1271 114.502 105.6961 111.8614 111.2599 112.059 107.6678 107.5146 106.1832 108.6275 112.8668 108.4256 109.7724 109.6867 107.4192 108.5276 108.741 112.8637 109.4174 109.8688 107.3725 110.4136 109.0551 102.4778 111.7826 112.247 110.4491 110.5601 102.4686 109.052 112.1837 111.7286 110.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 13 13 13 12 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 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 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 9 15 6 9 15 6 9 15 6 16 17 6 16 17 6 16 17 10 25 26 11 27 28 7 8 14 7 8 14 12 21 22 12 21 22 13 23 24 13 23 24 1 9 15 1 9 15 1 9 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 -113.809 7.2616 133.1559 107.7837 -131.1458 -5.2515 -2.2676 118.803 -115.3027 116.0386 -1.3417 -125.5521 -107.1949 135.4249 11.2145 2.2965 -115.0838 120.7058 58.7437 -64.4488 178.4859 -58.7431 -178.475 64.4759 74.4078 -176.3174 -50.7256 -164.1687 -54.8938 70.6979 -177.5006 60.5217 -58.3566 59.6614 -62.3163 178.8053 178.3356 59.3917 -59.637 -59.5162 -178.46 62.5112 121.7947 5.9293 -122.0613 2.5895 -113.276 118.7335 -111.9324 132.2022 4.2116 -122.2481 -4.5139 117.4849 -2.6086 115.1256 -122.8756 111.3696 -130.8962 -8.8974 67.5359 -172.0 -53.292 170.7124 -68.8236 49.8845 -60.779 59.685 178.3931 -58.6074 62.9845 -172.2678 65.2366 -173.1714 -48.4238 -176.9572 -55.3652 69.3824 58.4912 172.1926 -63.1621 177.0083 -69.2904 55.355 -65.3453 48.356 173.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5937 LenP2D= 19930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.83D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00497 0.00575 0.00732 0.01149 0.01247 0.01919 0.02164 0.02646 0.02951 0.03095 0.04131 0.04216 0.04423 0.04646 0.04884 0.05021 0.05239 0.05282 0.05445 0.05540 0.05633 0.05729 0.05845 0.06214 0.06302 0.06573 0.07049 0.07185 0.08671 0.08837 0.08949 0.09087 0.09263 0.10371 0.10785 0.11601 0.11626 0.12374 0.13276 0.14170 0.15670 0.15867 0.16002 0.16205 0.16492 0.17717 0.19951 0.20194 0.20579 0.23094 0.26307 0.26861 0.27573 0.29223 0.30859 0.31401 0.31719 0.31771 0.32327 0.32474 0.32659 0.32727 0.32809 0.33174 0.33180 0.33235 0.33286 0.33311 0.33478 0.33785 0.33948 0.34246 0.36972 0.38259 0.40401 0.58799 0.93173 RFO step: Lambda=-1.24443256D-07. 1 2 0.00063856 0.00000038 0.00000100 0.00000094 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.08461 3.08917 3.81878 3.71797 2.77995 2.78054 2.78889 2.82165 2.82117 2.97331 2.93926 2.11361 2.87250 2.08128 2.08015 2.07404 2.08685 2.08937 2.08158 2.90394 2.11332 2.08857 2.90493 2.08903 2.11317 2.09995 2.08281 2.08277 2.09997 2.11609 2.00561 1.99890 1.95741 1.92508 1.29968 1.91108 1.94506 1.96439 1.91298 1.98646 1.98845 1.95376 1.76201 1.87674 1.88325 1.52054 1.89010 1.88651 2.06726 2.01934 2.00185 1.56257 1.84673 1.94844 1.98956 2.06809 1.98878 1.92557 1.92698 1.95685 1.88387 1.89234 1.87598 1.91842 1.93729 1.91018 1.90561 1.90925 1.88260 1.91552 1.90842 1.94299 1.90501 1.90480 1.88656 1.93805 1.91678 1.84274 1.91323 1.93763 1.91436 1.94031 1.84296 1.91587 1.93664 1.91290 1.91411 -2.24932 -0.17138 2.00708 1.52479 -2.68046 -0.50200 -0.32523 1.75271 -2.35202 2.26109 0.25650 -1.91616 -1.56195 2.71665 0.54399 0.32872 -1.67586 2.43466 1.01879 -1.10017 3.12038 -1.02050 -3.12228 1.09891 1.17686 -3.09862 -0.95579 -2.94902 -0.94132 1.20151 -3.08847 1.08474 -0.99126 1.00851 -1.10147 3.10572 3.10102 1.01188 -1.07142 -1.00713 -3.09627 1.10361 2.54558 0.63826 -1.84022 0.40786 -1.49946 2.30525 -1.56302 2.81284 0.33437 -2.55540 -0.68560 1.72894 -0.41906 1.45074 -2.41790 1.54687 -2.86652 -0.45198 1.05420 3.13508 -1.05685 2.74421 -1.45810 0.63316 -1.05412 1.02677 3.11802 -1.02304 1.09800 -3.06746 1.10590 -3.05625 -0.93852 -3.12081 -0.99977 1.11795 1.02352 3.06902 -1.09762 3.11474 -1.12295 0.99359 -1.11011 0.93539 3.05193 0.00009 0.00016 -0.00010 0.00002 0.00001 0.00001 0.00002 0.00001 0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00032 -0.00068 0.00040 0.00002 0.00002 0.00005 0.00005 0.00008 0.00005 0.00009 -0.00002 0.00002 -0.00002 -0.00007 -0.00003 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00008 0.00055 -0.00033 -0.00039 0.00003 0.00005 -0.00014 -0.00009 0.00007 0.00011 0.00009 0.00007 -0.00010 -0.00013 -0.00007 0.00020 0.00031 -0.00015 -0.00002 -0.00009 -0.00012 -0.00016 -0.00012 -0.00024 0.00011 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0.00005 0.00001 0.00010 0.00015 -0.00039 0.00012 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00010 -0.00005 0.00001 -0.00003 0.00003 0.00006 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00024 -0.00006 0.00004 0.00018 0.00007 -0.00007 -0.00008 -0.00002 -0.00014 0.00001 0.00012 -0.00021 0.00000 0.00011 -0.00001 0.00000 0.00012 -0.00002 0.00018 -0.00007 -0.00016 -0.00013 -0.00009 0.00030 -0.00010 0.00008 -0.00005 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00003 -0.00015 0.00000 -0.00016 0.00010 0.00013 0.00009 -0.00011 -0.00016 0.00002 0.00008 0.00008 0.00009 -0.00003 0.00003 -0.00002 0.00009 -0.00005 -0.00001 -0.00007 0.00000 0.00004 -0.00002 0.00006 -0.00002 -0.00004 0.00016 0.00003 0.00016 0.00037 0.00024 -0.00005 0.00016 0.00002 -0.00017 -0.00001 -0.00007 0.00003 0.00018 0.00012 0.00007 0.00022 0.00016 0.00012 0.00002 0.00002 -0.00010 -0.00004 -0.00004 -0.00006 0.00003 -0.00006 -0.00033 -0.00023 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0.00011 -0.00008 -0.00004 0.00003 -0.00009 -0.00002 -0.00011 0.00003 0.00014 0.00007 -0.00007 -0.00010 -0.00002 0.00012 0.00001 0.00006 -0.00009 0.00007 0.00005 -0.00004 0.00001 0.00001 -0.00010 0.00007 0.00007 0.00000 -0.00002 -0.00002 -0.00069 -0.00039 -0.00057 -0.00022 0.00007 -0.00011 -0.00008 0.00021 0.00003 -0.00010 0.00001 0.00000 0.00034 0.00045 0.00044 0.00010 0.00021 0.00020 0.00021 0.00028 0.00020 -0.00020 -0.00019 -0.00024 -0.00013 -0.00003 -0.00009 -0.00047 -0.00037 -0.00043 -0.00015 -0.00011 -0.00011 0.00019 0.00024 0.00023 0.00021 0.00017 0.00017 -0.00020 -0.00024 -0.00024 0.00041 -0.00021 0.00031 0.00017 -0.00045 0.00006 0.00030 -0.00032 0.00019 -0.00018 -0.00054 -0.00011 0.00001 -0.00035 0.00007 -0.00008 -0.00044 -0.00002 -0.00183 -0.00195 -0.00189 -0.00127 -0.00139 -0.00133 -0.00174 -0.00186 -0.00180 -0.00018 -0.00018 -0.00019 -0.00025 -0.00025 -0.00026 -0.00008 -0.00008 -0.00009 0.00016 0.00019 0.00015 0.00007 0.00009 0.00006 0.00022 0.00024 0.00021 3.08473 3.08964 3.81770 3.71849 2.77996 2.78054 2.78894 2.82169 2.82127 2.97347 2.93929 2.11359 2.87250 2.08130 2.08014 2.07402 2.08688 2.08940 2.08159 2.90397 2.11331 2.08855 2.90493 2.08899 2.11316 2.09996 2.08278 2.08275 2.09998 2.11617 2.00545 1.99939 1.95713 1.92488 1.29979 1.91106 1.94485 1.96428 1.91291 1.98658 1.98865 1.95362 1.76191 1.87672 1.88318 1.52075 1.89052 1.88634 2.06742 2.01918 2.00158 1.56228 1.84652 1.94849 1.98957 2.06829 1.98887 1.92560 1.92691 1.95696 1.88379 1.89230 1.87601 1.91832 1.93727 1.91008 1.90564 1.90938 1.88266 1.91545 1.90832 1.94297 1.90513 1.90481 1.88662 1.93796 1.91685 1.84279 1.91319 1.93763 1.91437 1.94021 1.84303 1.91594 1.93664 1.91288 1.91409 -2.25001 -0.17177 2.00651 1.52457 -2.68038 -0.50210 -0.32531 1.75292 -2.35198 2.26099 0.25651 -1.91616 -1.56161 2.71710 0.54443 0.32882 -1.67565 2.43486 1.01900 -1.09990 3.12058 -1.02070 -3.12247 1.09866 1.17673 -3.09865 -0.95588 -2.94949 -0.94168 1.20109 -3.08862 1.08463 -0.99137 1.00870 -1.10124 3.10595 3.10123 1.01205 -1.07125 -1.00733 -3.09651 1.10337 2.54599 0.63805 -1.83991 0.40803 -1.49992 2.30531 -1.56272 2.81252 0.33456 -2.55557 -0.68614 1.72883 -0.41905 1.45039 -2.41783 1.54679 -2.86696 -0.45199 1.05237 3.13313 -1.05874 2.74294 -1.45949 0.63183 -1.05586 1.02490 3.11622 -1.02322 1.09782 -3.06765 1.10565 -3.05650 -0.93879 -3.12089 -0.99985 1.11786 1.02369 3.06921 -1.09747 3.11481 -1.12285 0.99366 -1.10989 0.93563 3.05214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000019 0.002514 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807481e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 2 3 7 8 12 13 6 10 11 7 8 14 9 15 16 17 18 19 20 12 21 22 13 23 24 25 26 27 28 1.6323 1.6347 2.0208 1.9675 1.4711 1.4714 1.4758 1.4932 1.4929 1.5734 1.5554 1.1185 1.5201 1.1014 1.1008 1.0975 1.1043 1.1056 1.1015 1.5367 1.1183 1.1052 1.5372 1.1055 1.1182 1.1112 1.1022 1.1022 1.1113 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 2 2 2 3 3 7 12 6 6 10 5 5 5 7 7 8 1 1 1 6 6 9 1 1 1 6 6 16 7 7 7 18 18 19 5 5 5 12 12 21 5 5 5 13 13 23 4 4 4 10 10 25 4 4 4 11 11 27 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 8 7 8 8 13 10 11 11 7 8 14 8 14 14 6 9 15 9 15 15 6 16 17 16 17 17 18 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 121.2429 114.9131 114.5284 112.1515 110.2992 74.466 109.4966 111.4439 112.5512 109.6058 113.8159 113.9298 111.9425 100.9555 107.5293 107.9025 87.1205 108.2949 108.0893 118.4453 115.6999 114.6976 89.5289 105.8099 111.6373 113.9936 118.4928 113.9487 110.3268 110.4076 112.1191 107.9377 108.4229 107.4857 109.9171 110.9984 109.4455 109.1836 109.3918 107.8649 109.7513 109.3443 111.3249 109.1491 109.1369 108.0919 111.0423 109.8234 105.581 109.6203 111.0178 109.6849 111.1716 105.5937 109.7714 110.9613 109.6009 109.6703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 13 13 13 12 12 12 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 1 1 1 6 6 6 15 15 15 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 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 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 9 15 6 9 15 6 9 15 6 16 17 6 16 17 6 16 17 10 25 26 11 27 28 7 8 14 7 8 14 12 21 22 12 21 22 13 23 24 13 23 24 1 9 15 1 9 15 1 9 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 -128.8764 -9.8193 114.9972 87.3641 -153.5788 -28.7623 -18.6343 100.4228 -134.7606 129.5506 14.6966 -109.7878 -89.4934 155.6525 31.1682 18.8342 -96.0198 139.4958 58.3721 -63.0353 178.7845 -58.4705 -178.8937 62.9627 67.429 -177.5379 -54.7628 -168.9665 -53.9335 68.8417 -176.956 62.1509 -56.795 57.7833 -63.1097 177.9444 177.6751 57.9764 -61.388 -57.7045 -177.4032 63.2323 145.8511 36.5695 -105.4367 23.3686 -85.913 132.0808 -89.5545 161.164 19.1577 -146.4134 -39.2819 99.0611 -24.0101 83.1213 -138.5356 88.629 -164.2395 -25.8965 60.4012 179.627 -60.5531 157.2315 -83.5428 36.2771 -60.3964 58.8294 178.6493 -58.6156 62.9108 -175.7525 63.3634 -175.1102 -53.7735 -178.8092 -57.2828 64.0539 58.6436 175.842 -62.8892 178.4615 -64.3401 56.9287 -63.6045 53.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.1554999999999 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441746 0.000000 1.445568 2.483289 0.000000 6.374533 6.816715 7.532005 0.000000 3.525096 4.134749 4.681515 2.863305 0.000000 2.387269 3.410111 3.309911 4.262254 1.495342 0.000000 1.791493 2.734085 2.676875 5.317009 2.570441 1.571353 0.000000 1.778784 2.691821 2.673950 5.213524 2.545917 1.552005 2.334251 0.000000 2.747986 2.984563 3.818710 5.252438 2.897721 2.645895 1.508842 3.443527 0.000000 4.599204 5.283555 5.622942 2.446357 1.503526 2.461857 3.163573 3.867665 3.210767 0.000000 4.436106 5.006922 5.517233 2.449212 1.502780 2.478281 3.883213 2.961778 4.353954 2.449051 0.000000 5.822148 6.257198 6.982315 1.441700 2.469267 3.806137 4.499510 5.015080 4.195180 1.536513 2.868550 0.000000 5.697889 6.031950 6.900139 1.441593 2.467874 3.816282 5.019993 4.371661 5.103774 2.865204 1.537439 2.391412 0.000000 3.090165 4.323272 3.608166 4.504823 2.175487 1.118215 2.214865 2.206525 3.443236 2.672341 2.852815 4.124140 4.239977 0.000000 2.463762 3.563453 2.790244 5.900640 3.325090 2.221872 1.108815 3.097646 2.152743 3.558194 4.615038 5.002566 5.784677 2.344029 0.000000 2.450649 2.818315 3.521093 4.981250 2.621731 2.240669 3.091735 1.101786 3.853420 4.107096 2.687745 4.970325 3.910049 3.035066 4.016450 0.000000 2.472617 3.501459 2.836203 5.747166 3.300427 2.240251 3.148732 1.095394 4.429367 4.527840 3.383158 5.713100 4.878234 2.401782 3.659418 1.751238 0.000000 3.043133 3.052017 3.886100 6.312122 3.987633 3.581935 2.171488 4.179624 1.097807 4.254864 5.428655 5.196501 6.173407 4.311440 2.517994 4.627277 5.126189 0.000000 3.725813 4.071070 4.722960 4.805692 2.918239 2.998437 2.166721 4.141405 1.101349 2.690763 4.406321 3.564911 4.959735 3.605063 2.503870 4.547823 5.076781 1.775400 0.000000 2.926265 2.748494 4.234361 4.947924 2.752539 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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 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 H 1S|2S|15 H 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0.13891 0.14546 1.17433 0.81416 0.73346 0.61404 0.87630 0.82405 0.93411 0.07541 0.10501 0.18284 1.17438 0.81414 0.74643 0.60553 0.87206 0.77754 0.95237 0.12073 0.08667 0.18960 1.17438 0.81414 0.74617 0.60702 0.86756 0.84954 0.88407 0.11370 0.13180 0.13971 0.51313 0.21291 0.50494 0.18858 0.50109 0.23562 0.50458 0.21461 0.50919 0.24536 0.51241 0.27580 0.50367 0.23313 0.51158 0.27729 0.51328 0.28980 0.51363 0.28429 0.51198 0.28017 0.51481 0.28170 0.51489 0.26563 0.51487 0.26545 0.51451 0.28428 -4.3535 0.1791 -2.0448 4.8131 -121.6119 -75.7596 -90.3525 2.0997 -5.0604 -3.2592 -25.7039 20.1484 5.5555 2.0997 -5.0604 -3.2592 -110.7999 -3.3646 -46.3791 -19.1561 16.4879 -13.1975 -39.9068 -1.5940 -8.4297 -0.0257 -3746.2151 -640.7189 -375.8098 61.0688 -51.1885 14.7137 19.6194 -90.3429 20.0693 -554.4225 -619.0005 -165.3536 -26.4306 -13.1997 3.3421 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 0 190.1554999999999 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632303 0.000000 1.634717 2.846873 0.000000 6.735375 7.755468 7.577041 0.000000 3.831763 4.888174 4.803155 2.910591 0.000000 2.497965 3.807202 3.329720 4.296488 1.475819 0.000000 2.020809 3.086598 3.040913 5.321173 2.555182 1.573408 0.000000 1.967467 3.033449 2.962230 5.258422 2.541541 1.555387 2.413510 0.000000 2.884917 3.195591 4.241253 5.511228 3.013689 2.657932 1.520062 3.248252 0.000000 4.799079 5.934005 5.574946 2.479703 1.493153 2.453323 3.086689 3.864845 3.493256 0.000000 4.717260 5.776758 5.546430 2.482314 1.492897 2.469151 3.882136 2.965221 4.402304 2.440123 0.000000 6.145872 7.118539 7.049343 1.471088 2.480778 3.804223 4.446458 5.022093 4.483579 1.536699 2.870011 0.000000 6.082463 6.989305 7.026689 1.471400 2.478483 3.813072 5.021968 4.377364 5.211433 2.866063 1.537224 2.402908 0.000000 2.906720 4.444331 3.161058 4.544550 2.159317 1.118473 2.187849 2.177096 3.544258 2.701096 2.833252 4.148477 4.233448 0.000000 2.584338 3.728591 3.079734 5.768270 3.244609 2.278507 1.101367 3.294637 2.218696 3.345577 4.578845 4.781246 5.698724 2.413462 0.000000 2.502540 2.992885 3.803366 5.297321 2.738489 2.241279 2.885259 1.100768 3.201972 4.181788 3.077021 5.098269 4.252618 3.116381 3.925358 0.000000 2.582239 3.684166 3.058448 5.637780 3.213945 2.291843 3.347336 1.097536 4.328249 4.498292 3.203843 5.631638 4.678567 2.466980 4.070297 1.843117 0.000000 3.038494 2.938300 4.319444 6.600423 4.099156 3.559115 2.167098 3.944989 1.104312 4.527603 5.473296 5.520732 6.307185 4.346492 2.576365 3.889188 4.991884 0.000000 3.896505 4.297544 5.129498 5.080723 3.052357 3.116818 2.169128 4.037317 1.105646 3.089448 4.495320 3.868107 5.044882 3.918381 2.568775 3.998431 5.095372 1.787187 0.000000 3.065640 3.106704 4.618361 5.366415 2.933619 2.807910 2.187435 3.009324 1.101526 3.749033 4.108109 4.530483 4.826107 3.869162 3.133727 2.600914 4.099074 1.789334 1.779801 0.000000 5.107221 6.441414 5.568436 2.759865 2.162609 2.749304 3.538598 4.188356 4.289577 1.118320 2.734025 2.177494 3.295686 2.520786 3.562460 4.729077 4.609559 5.264665 3.974922 4.652997 0.000000 4.639457 5.677093 5.441080 3.427544 2.133027 2.677338 2.691805 4.154267 2.918435 1.105223 3.401848 2.170433 3.859186 2.988594 2.749792 4.472362 4.937805 3.834547 2.321042 3.437827 1.797359 0.000000 4.493962 5.388334 5.395452 3.427668 2.131696 2.705343 4.109772 2.567808 4.579643 3.401146 1.105466 3.859869 2.167943 3.199839 4.956848 2.461539 2.661518 5.578704 4.888036 4.085425 3.750482 4.240944 0.000000 5.029442 6.292085 5.541320 2.764091 2.166423 2.768011 4.284220 3.335582 5.093512 2.739809 1.118239 3.303107 2.177286 2.672770 4.791451 3.739188 3.289926 6.136119 5.195595 4.962575 2.557320 3.754400 1.800078 0.000000 6.220251 6.959693 7.329339 2.123139 2.752678 4.101298 4.526469 5.172323 4.191576 2.177869 3.284258 1.111246 2.678196 4.690854 4.991544 5.032790 5.913788 5.183025 3.496938 4.093517 3.098466 2.487307 4.079955 3.993034 0.000000 6.950382 7.974178 7.740075 2.061532 3.444833 4.630641 5.134434 5.966603 5.190512 2.188873 3.851810 1.102177 3.330921 4.816265 5.269251 6.126484 6.558199 6.156527 4.435491 5.388788 2.485419 2.547949 4.891740 4.088416 1.809640 0.000000 6.855161 7.776671 7.705969 2.061951 3.442715 4.644084 5.974593 5.023942 6.246573 3.848574 2.188608 3.330954 1.102155 4.942523 6.650553 4.899802 5.119349 7.336478 6.133734 5.811437 4.081508 4.890919 2.545983 2.483134 3.664955 4.111841 0.000000 6.154978 6.822869 7.306144 2.122759 2.749437 4.108782 5.106910 4.529419 4.981281 3.279235 2.178086 2.676893 1.111254 4.767418 5.898182 4.146455 4.986442 6.034433 4.795918 4.426206 3.985662 4.079980 2.481578 3.098048 2.469662 3.664257 1.809467 0.000000 1.6545847 0.3440773 0.3253757 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5879 LenP2D= 19591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.83D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -990.735328676212 -990.735034294014 0.000294382198 -991.082227102337 -0.347192808324 -991.076695926005 0.005531176332 -991.193056624677 -0.116360698672 -991.210137339587 -0.017080714909 -991.212859323666 -0.002721984079 -991.213152744625 -0.000293420959 -991.213173080599 -0.000020335974 -991.213174779462 -0.000001698863 -991.213168377037 0.000006402425 -991.213168730465 -0.000000353428 -991.213168709970 0.000000020494 -991.213168838662 -0.000000128692 -991.213168851022 -0.000000012359 -991.213168851411 -0.000000000389 -991.213168851490 -0.000000000080 -991.213168851494 -0.000000000003 -991.213168851 18 9.890999577732e+02 -4.382638864337e+03 1.376409299478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71278395e+00 7.04600258e-02 -8.04478087e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.092007984 -0.007037285 -0.048294929 0.030936759 0.040696472 0.192492174 0.152944054 -0.038402860 -0.117736666 -0.017510544 -0.003041703 -0.007274348 0.003896643 -0.006151947 -0.013423383 -0.016843779 -0.000077256 -0.000552247 -0.041797976 0.041799855 -0.031840732 -0.050485027 -0.045912925 -0.003920152 -0.007853010 0.008340815 0.012875898 0.005336946 0.010364695 0.008091528 0.004506431 0.000419305 0.011571704 -0.003208395 0.005768147 -0.007810033 -0.002824516 -0.009876660 -0.001375827 -0.001175190 0.000797843 0.002643630 0.007688854 -0.005691150 0.005657089 0.003985825 0.007503258 0.003526758 0.008521765 0.001126403 -0.003967590 0.004362758 0.001636452 -0.000777307 0.003517160 0.002402910 -0.000468997 0.001113453 -0.001002885 -0.000502351 -0.000571420 -0.004216083 -0.001752096 -0.007095201 -0.007188484 -0.001399209 -0.004237752 0.002265540 -0.001879040 -0.001035854 0.001092412 -0.003943277 0.004362242 0.004231633 0.001791638 0.005376870 0.005406401 0.000215568 0.005552722 -0.003615407 0.003961713 0.004544167 -0.001637496 0.004090486 0.192492174 0.034656661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.303875941305 -991.303920167152 -0.000044225847 -991.303892230822 0.000027936330 -991.303921080425 -0.000028849603 -991.303922614527 -0.000001534102 -991.303922737007 -0.000000122479 -991.303922760663 -0.000000023656 -991.303922761630 -0.000000000967 -991.303922761696 -0.000000000066 -991.303922761699 -0.000000000003 -991.303922762 10 9.874752384170e+02 -4.300378083840e+03 1.336637940969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.274161 -18.775804 -18.765026 -18.761292 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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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74108 1.22731 0.97838 1.00552 1.13774 0.60444 1.79618 1.79898 1.79576 0.20979 0.20974 0.20820 0.68264 0.71755 0.69629 0.43902 0.54162 0.25577 1.13289 0.85890 0.98067 1.02192 1.12253 1.18543 0.94350 0.43943 0.49412 0.36238 1.13289 0.85890 0.97973 1.02166 1.16545 1.17449 0.91170 0.46825 0.49164 0.34975 1.13243 0.85934 0.95083 0.90175 1.16388 1.00183 1.23447 0.39661 0.20035 0.39826 1.15944 0.83081 0.83308 0.77869 0.88581 0.95776 1.15520 0.07348 0.11843 0.32076 1.17437 0.81411 0.72745 0.58414 0.80967 0.85824 0.91925 0.00868 0.00328 0.14726 1.17455 0.81389 0.72849 0.72079 0.72778 0.87233 0.92951 0.12326 0.06739 0.20512 1.17442 0.81400 0.72631 0.78824 0.74566 0.92362 0.94121 0.11588 0.25493 0.18921 1.17420 0.81436 0.72526 0.68678 0.93671 0.90048 0.88911 0.20834 0.17823 0.15097 1.17432 0.81416 0.73312 0.62084 0.87769 0.88797 0.87335 0.05461 0.15710 0.15161 1.17432 0.81417 0.73345 0.61695 0.87759 0.82164 0.93876 0.05625 0.10660 0.19838 1.17440 0.81414 0.74367 0.62022 0.85911 0.77459 0.95608 0.10718 0.09135 0.18681 1.17440 0.81414 0.74354 0.62153 0.85756 0.87055 0.86126 0.10453 0.14422 0.13231 0.51097 0.21941 0.51094 0.18325 0.50259 0.21917 0.50709 0.19138 0.50391 0.24008 0.50578 0.26950 0.50750 0.24233 0.50917 0.27978 0.51584 0.26854 0.51518 0.26253 0.50946 0.28641 0.51168 0.29141 0.51500 0.26265 0.51500 0.26215 0.51156 0.29237 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 S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.953999 -0.541763 -0.554453 -0.239750 -0.113458 -0.046456 -0.363110 -0.673480 -0.664442 -0.344763 -0.338111 -0.327547 -0.324037 0.269615 0.305812 0.278239 0.301530 0.256004 0.224722 0.250171 0.211053 0.215619 0.222290 0.204133 0.196914 0.222348 0.222846 0.196073 0.00000 -2.06082490e+00 3.36291391e-01 7.81576053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2381 0.8548 0.1987 5.3111 -127.5763 -76.5890 -90.2319 2.6785 -1.1569 -5.4393 -29.4439 21.5434 7.9005 2.6785 -1.1569 -5.4393 -140.7353 1.4729 0.3806 -27.2880 19.2899 7.2501 -47.7650 3.3065 2.4701 -4.3665 -4238.6593 -616.4917 -384.0944 38.2130 -53.9587 13.4084 -2.9113 -13.9837 -5.4895 -617.7427 -715.2506 -169.4926 -60.7537 2.2137 10.6667 0 -991.3039228 5.878E-9 3.669E-5 -21.8908199,16.0169716,5.8738483,1.9913893,-0.8601534,-4.0440023 C01 [X(C8H15N1O3S1)] -2.0608249 0.3362914 0.0781576 @ -0.000156485 0.000097943 0.000025042 0.000037385 0.000039334 0.000070452 0.000067265 -0.000053966 -0.000143558 0.000012821 -0.000007880 -0.000010958 -0.000004481 0.000020438 0.000024606 -0.000028570 0.000002017 0.000005719 0.000116018 -0.000067231 0.000071457 -0.000009270 -0.000061374 -0.000053675 0.000000290 -0.000004079 -0.000019894 -0.000000477 0.000022603 -0.000035565 -0.000027538 -0.000052879 0.000001309 -0.000025448 0.000005591 0.000004273 -0.000015896 0.000001117 0.000002955 -0.000005878 -0.000003925 0.000000524 -0.000010864 0.000012279 0.000000123 0.000023411 0.000017283 0.000000308 -0.000013445 -0.000004946 0.000022435 0.000008359 0.000001161 0.000005121 0.000003533 0.000011734 -0.000015902 -0.000000052 0.000009315 0.000001877 -0.000001969 -0.000005794 0.000005629 0.000005570 -0.000010664 0.000005890 -0.000002567 0.000015227 -0.000003219 -0.000003417 0.000006767 0.000002866 0.000008916 0.000006258 0.000003751 0.000008671 0.000002265 0.000008834 0.000007381 0.000002711 0.000012210 0.000006736 -0.000001305 0.000007392 190.1554999999999 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290106 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.1554999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2679.inp" -scrdir="/scratch/" chk=000290106-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290106 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 32 16 16 16 14 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 14.0030740 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 2 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 (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| 0.000171 0.000037 0.013417 0.002853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.450224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.9609517738 168 384 168 55 55 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 28 28 28 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 0 190.1554999999999 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632302 0.000000 1.634717 2.846873 0.000000 6.735376 7.755467 7.577041 0.000000 3.831763 4.888173 4.803155 2.910591 0.000000 2.497965 3.807202 3.329720 4.296488 1.475819 0.000000 2.020809 3.086598 3.040913 5.321173 2.555182 1.573409 0.000000 1.967467 3.033448 2.962230 5.258422 2.541541 1.555387 2.413511 0.000000 2.884917 3.195591 4.241254 5.511228 3.013690 2.657933 1.520062 3.248253 0.000000 4.799078 5.934004 5.574946 2.479703 1.493153 2.453323 3.086689 3.864845 3.493256 0.000000 4.717260 5.776758 5.546430 2.482314 1.492897 2.469151 3.882136 2.965221 4.402305 2.440123 0.000000 6.145872 7.118538 7.049343 1.471089 2.480778 3.804224 4.446458 5.022093 4.483580 1.536699 2.870012 0.000000 6.082463 6.989305 7.026689 1.471400 2.478483 3.813072 5.021968 4.377365 5.211434 2.866062 1.537224 2.402908 0.000000 2.906721 4.444331 3.161058 4.544550 2.159317 1.118473 2.187849 2.177096 3.544259 2.701097 2.833252 4.148477 4.233448 0.000000 2.584338 3.728591 3.079734 5.768271 3.244609 2.278507 1.101367 3.294637 2.218696 3.345577 4.578846 4.781246 5.698724 2.413462 0.000000 2.502540 2.992885 3.803366 5.297321 2.738489 2.241279 2.885259 1.100768 3.201973 4.181788 3.077021 5.098269 4.252618 3.116381 3.925358 0.000000 2.582239 3.684166 3.058448 5.637781 3.213945 2.291843 3.347336 1.097535 4.328249 4.498293 3.203843 5.631638 4.678568 2.466981 4.070297 1.843116 0.000000 3.038494 2.938300 4.319444 6.600423 4.099156 3.559116 2.167099 3.944989 1.104312 4.527603 5.473296 5.520732 6.307185 4.346493 2.576366 3.889188 4.991884 0.000000 3.896506 4.297544 5.129499 5.080723 3.052358 3.116819 2.169128 4.037318 1.105647 3.089448 4.495320 3.868107 5.044882 3.918382 2.568776 3.998431 5.095373 1.787187 0.000000 3.065640 3.106703 4.618361 5.366416 2.933619 2.807910 2.187436 3.009324 1.101526 3.749033 4.108109 4.530483 4.826107 3.869163 3.133727 2.600914 4.099074 1.789334 1.779802 0.000000 5.107220 6.441414 5.568436 2.759865 2.162609 2.749303 3.538597 4.188356 4.289577 1.118320 2.734025 2.177494 3.295685 2.520786 3.562460 4.729076 4.609559 5.264664 3.974922 4.652997 0.000000 4.639457 5.677092 5.441080 3.427545 2.133027 2.677339 2.691805 4.154267 2.918435 1.105224 3.401848 2.170433 3.859186 2.988595 2.749792 4.472362 4.937806 3.834547 2.321042 3.437827 1.797359 0.000000 4.493961 5.388333 5.395451 3.427668 2.131696 2.705342 4.109772 2.567807 4.579643 3.401146 1.105466 3.859870 2.167944 3.199839 4.956849 2.461538 2.661518 5.578704 4.888037 4.085424 3.750482 4.240944 0.000000 5.029443 6.292085 5.541320 2.764091 2.166422 2.768011 4.284220 3.335582 5.093512 2.739809 1.118239 3.303108 2.177286 2.672771 4.791451 3.739188 3.289926 6.136119 5.195596 4.962575 2.557320 3.754401 1.800079 0.000000 6.220251 6.959692 7.329338 2.123140 2.752678 4.101298 4.526469 5.172323 4.191576 2.177869 3.284258 1.111246 2.678196 4.690854 4.991544 5.032790 5.913788 5.183024 3.496938 4.093517 3.098466 2.487307 4.079955 3.993035 0.000000 6.950382 7.974178 7.740075 2.061532 3.444833 4.630641 5.134434 5.966604 5.190512 2.188873 3.851810 1.102176 3.330920 4.816265 5.269252 6.126484 6.558200 6.156527 4.435492 5.388789 2.485419 2.547950 4.891740 4.088416 1.809640 0.000000 6.855161 7.776670 7.705969 2.061951 3.442715 4.644083 5.974592 5.023942 6.246573 3.848573 2.188608 3.330955 1.102155 4.942523 6.650553 4.899801 5.119349 7.336477 6.133733 5.811436 4.081507 4.890919 2.545983 2.483134 3.664955 4.111841 0.000000 6.154978 6.822869 7.306145 2.122759 2.749438 4.108783 5.106910 4.529420 4.981282 3.279235 2.178087 2.676894 1.111254 4.767418 5.898183 4.146455 4.986442 6.034434 4.795918 4.426207 3.985661 4.079980 2.481578 3.098048 2.469662 3.664256 1.809466 0.000000 C8H15NO3S 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 0 190.1554999999999 AuxInfo=1/0/N:9,10,11,12,13,8,7,6,5,2,3,4,1/E:(2,3)(4,5)(10,11)/CRV:10.1,11.1/rA:28SO1O1ONCCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1s6;s1s6;s7;s5;s5;s4s10;s4s11;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6545844 0.3440773 0.3253757 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= 6328 NPrTT= 31193 LenC2= 5879 LenP2D= 19591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.83D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -990.789602429301 -990.911426333045 -0.121823903743 -990.747669957070 0.163756375975 -990.509733650548 0.237936306522 -991.266552108444 -0.756818457897 -991.120984759712 0.145567348732 -991.290674792301 -0.169690032589 -991.303375897790 -0.012701105489 -991.303829664678 -0.000453766887 -991.303865173219 -0.000035508541 -991.303871363572 -0.000006190353 -991.303925708404 -0.000054344833 -991.303920546928 0.000005161477 -991.303926359313 -0.000005812385 -991.303926084138 0.000000275175 -991.303926456325 -0.000000372188 -991.303926467221 -0.000000010896 -991.303926467576 -0.000000000355 -991.303926467617 -0.000000000041 -991.303926467624 -0.000000000006 -991.303926468 20 9.874751984739e+02 -4.300377959110e+03 1.336637882394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191888. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 2.73D+02 8.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 1.73D+02 4.45D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 6.26D-01 1.41D-01. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 5.08D-04 2.38D-03. 54 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 7.54D-08 3.07D-05. 6 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 4.57D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 7.05D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.594 3.019 115.514 -0.226 -1.644 107.573 283.552 10.296 211.785 7.395 -19.264 251.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.900S 2018-04-12T17:13:06.000+02:00 -88.27416 -18.77580 -18.76503 -18.76129 -14.02738 -9.97855 -9.96772 -9.95773 -9.95737 -9.95658 -9.94615 -9.94604 -9.91705 -7.86729 -5.88764 -5.88599 -5.88289 -0.95948 -0.95076 -0.87653 -0.87204 -0.78515 -0.72173 -0.70069 -0.66349 -0.61849 -0.60075 -0.59856 -0.53388 -0.51699 -0.48399 -0.47821 -0.45003 -0.44081 -0.43624 -0.41966 -0.41749 -0.40479 -0.39758 -0.38553 -0.38335 -0.37266 -0.37156 -0.35798 -0.34297 -0.34125 -0.33588 -0.31997 -0.27496 -0.24475 -0.23931 -0.23412 -0.22687 -0.22129 -0.20168 -0.09517 -0.05925 -0.01785 0.00399 0.03859 0.06186 0.06509 0.07330 0.07864 0.08611 0.09383 0.10726 0.11059 0.11603 0.12248 0.12705 0.13043 0.14460 0.15244 0.16227 0.16895 0.17265 0.17781 0.18253 0.18380 0.18990 0.20396 0.21615 0.22358 0.23797 0.24306 0.26047 0.27031 0.29794 0.30458 0.30821 0.31373 0.31909 0.32803 0.33916 0.34549 0.35853 0.38087 0.39083 0.39836 0.42576 0.43781 0.44715 0.45073 0.46499 0.47658 0.50831 0.53329 0.56042 0.59376 0.60332 0.62605 0.64766 0.68545 0.70832 0.73579 0.76429 0.77659 0.78570 0.79496 0.82841 0.83777 0.86218 0.88187 0.89052 0.90356 0.91932 0.95228 0.97448 0.98441 1.00047 1.02539 1.04155 1.07037 1.09096 1.10125 1.10720 1.12385 1.13801 1.14829 1.15227 1.17666 1.18580 1.23268 1.24478 1.29793 1.41968 1.46014 1.48034 1.55135 1.69273 5.06734 5.10253 5.12278 7.33547 22.42727 22.50167 22.53580 22.54214 22.57816 22.60270 22.62196 22.63752 31.51684 41.41943 41.42930 41.50682 191.56319 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 S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.953996 -0.541762 -0.554450 -0.239750 -0.113477 -0.046472 -0.363105 -0.673481 -0.664437 -0.344740 -0.338113 -0.327551 -0.324031 0.269620 0.305812 0.278244 0.301531 0.256002 0.224721 0.250171 0.211049 0.215616 0.222293 0.204135 0.196915 0.222349 0.222845 0.196072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N C C C C C C C C 0.953996 -0.541762 -0.554450 -0.239750 -0.113477 0.223148 -0.057293 -0.093706 0.066457 0.081925 0.088315 0.091713 0.094886 0.00000 2.06158183e+00 3.26143020e-01 -9.83495952e-02 1.56594203e+02 3.01949289e+00 1.15514225e+02 -2.26123248e-01 -1.64373126e+00 1.07573034e+02 -6.6476 -1.8648 -0.0013 -0.0009 0.0013 15.7587 49.6080 67.8657 94.6788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.5678 67.8505 94.6770 123.4557 125.9071 143.5613 201.1905 214.0180 234.1511 251.8637 257.6518 300.3567 326.0153 356.4882 401.4183 431.9740 458.5100 466.3702 526.0086 563.3204 592.0978 641.5464 753.4653 801.3904 808.2607 837.7094 842.4791 861.0786 899.5228 925.5061 956.8672 979.3725 1012.4920 1023.0290 1025.8208 1055.0340 1063.9491 1077.7371 1101.7809 1104.6655 1129.6353 1148.1801 1152.1362 1170.7906 1192.6301 1251.1293 1268.5479 1280.4287 1294.3612 1321.8370 1330.5919 1336.0362 1347.6911 1372.9555 1381.0708 1397.5850 1417.7794 1445.0659 1447.5392 1451.5969 1454.1403 1462.4264 1467.0047 2877.1226 2878.8729 2889.2200 2958.1382 2961.9533 2994.9601 3036.0923 3043.0822 3065.3906 3078.9467 3085.7106 3086.3530 3089.3992 3115.4736 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