Gaussian 09 GINC-KIMIK2029 CBGUSER 000282266 EM64L-G09RevD.01 25-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 162.1454 0 1 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3981.inp" -scrdir="/scratch/" chk=000282266.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 000282266 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 14 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 14.0030740 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 2 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 (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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 5 6 7 10 11 7 12 13 8 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.4593 1.457 1.773 1.7569 1.5012 1.4925 1.4918 1.5306 1.1061 1.1098 1.5306 1.1153 1.1066 1.1108 1.1163 1.5274 1.1123 1.1118 1.0966 1.0958 1.0958 1.0985 1.1002 1.1126 1.1003 1.1012 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 7 7 10 1 1 1 7 7 12 1 1 1 8 8 14 4 4 4 5 5 16 6 6 6 9 9 18 8 8 8 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 4 4 4 5 5 5 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 3 5 6 5 6 6 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 117.5092 109.2017 109.612 105.6745 108.114 106.1044 111.2931 111.6095 110.9135 110.9325 111.7652 110.1243 110.1284 109.7194 103.9498 110.2965 111.0198 111.9939 109.557 109.5063 104.2966 107.8899 112.6192 111.6074 109.4632 109.4584 105.7678 111.8241 109.8863 109.9363 109.4844 109.4254 106.1207 110.9344 111.7248 111.7115 107.3446 107.3954 107.5014 115.0298 109.1874 108.6442 108.4157 108.1314 107.1526 114.8336 109.2646 108.9143 108.4356 107.8941 107.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 6 6 6 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 5 16 17 5 16 17 23 24 25 23 24 25 26 27 28 26 27 28 4 16 17 4 16 17 4 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 29.0978 152.4269 -92.5643 156.3785 -80.2924 34.7164 -88.9684 34.3607 149.3695 57.1165 -64.5156 179.3478 -72.1157 166.2522 50.1156 174.9101 53.278 -62.8586 -123.386 115.6966 -3.0973 112.1103 -8.8071 -127.601 -65.5036 172.3794 55.8299 59.3912 -62.7258 -179.2752 63.8583 -58.206 -175.0464 -60.8576 177.078 60.2376 62.5455 -174.5858 -59.085 -61.7197 61.149 176.6498 -175.5555 -52.6868 62.814 -178.4586 -56.6596 59.7826 -55.9632 65.8359 -177.722 57.8564 179.6554 -63.9024 179.6782 -60.5849 59.8858 57.6483 177.3852 -62.1441 -58.2694 61.4675 -178.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 5460 NPrTT= 26387 LenC2= 5217 LenP2D= 17227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00201 0.00383 0.00394 0.00407 0.00474 0.00479 0.00902 0.02014 0.03747 0.04020 0.04306 0.04517 0.04636 0.04925 0.04947 0.05477 0.05624 0.05682 0.06867 0.06888 0.07249 0.07400 0.07525 0.07916 0.08047 0.08170 0.08335 0.09298 0.11022 0.11435 0.11723 0.11971 0.12978 0.15812 0.15933 0.15988 0.15998 0.16005 0.16014 0.16067 0.16122 0.16506 0.17026 0.18259 0.19002 0.20776 0.21335 0.22015 0.22587 0.24073 0.24858 0.28051 0.29448 0.29904 0.31807 0.32143 0.32236 0.32327 0.32393 0.32413 0.32691 0.32748 0.32988 0.33078 0.33147 0.33456 0.33560 0.33601 0.33753 0.33826 0.34061 0.34148 0.34170 0.35938 0.36464 0.62847 0.92409 RFO step: Lambda=-6.00869990D-08. 1 2 3 0.00191726 0.00000233 0.00000000 0.00000124 0.00000008 0.00000008 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 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 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 3.10810 3.09864 3.70059 3.67269 2.80262 2.79886 2.79439 2.88152 2.08146 2.08412 2.89010 2.08616 2.08479 2.11454 2.09137 2.92450 2.08958 2.09040 2.08740 2.08951 2.08957 2.11154 2.08794 2.08521 2.11355 2.08776 2.08692 2.10243 1.85808 1.87163 1.86761 1.88774 1.86403 1.96538 1.96912 1.96195 1.89900 1.82668 1.77649 2.01544 1.98865 1.93376 1.89866 1.78599 1.80570 2.00301 1.98954 1.95669 1.95796 1.96011 1.89834 1.89507 1.87833 1.87029 1.93101 1.90386 1.91540 1.92277 1.91872 1.87108 1.92256 1.94612 1.94351 1.88129 1.88264 1.88535 1.97828 1.91034 1.90645 1.88175 1.89514 1.88988 1.96990 1.92794 1.91525 1.88159 1.88630 1.88014 0.57203 2.73573 -1.53273 2.84143 -1.27806 0.73666 -1.42337 0.74033 2.75505 0.91681 -1.20934 3.03800 -1.37529 2.78174 0.74590 2.90303 0.77687 -1.25897 -2.60916 1.53375 -0.53337 1.43026 -0.71001 -2.77713 -1.13147 3.05050 0.98408 1.11603 -0.98520 -3.05161 1.14689 -0.96098 -3.03139 -1.09866 3.07666 1.00625 1.28251 -2.82400 -0.80501 -0.76450 1.41217 -2.85202 -3.03222 -0.85555 1.16344 -3.09818 -0.98039 1.06470 -1.11007 1.00772 3.05281 1.18024 -2.98516 -0.94006 3.13555 -1.05968 1.04759 1.02898 3.11694 -1.05898 -1.02928 1.05867 -3.11724 -0.00003 -0.00009 0.00005 0.00001 0.00006 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00003 -0.00030 0.00017 -0.00001 -0.00012 -0.00002 0.00000 0.00005 0.00000 0.00008 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00006 0.00011 -0.00022 0.00004 0.00023 -0.00026 0.00013 -0.00002 0.00007 -0.00008 0.00003 0.00030 -0.00037 0.00038 -0.00019 0.00003 -0.00013 0.00010 -0.00024 0.00005 0.00021 -0.00035 0.00008 -0.00006 0.00017 0.00008 0.00011 -0.00005 -0.00009 0.00001 0.00008 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00009 0.00006 0.00002 -0.00009 -0.00008 -0.00002 -0.00002 0.00002 0.00002 -0.00006 0.00000 0.00005 -0.00134 -0.00181 -0.00189 -0.00117 -0.00164 -0.00172 -0.00102 -0.00149 -0.00157 -0.00108 -0.00074 -0.00096 -0.00115 -0.00081 -0.00103 -0.00118 -0.00084 -0.00106 0.00101 0.00099 0.00085 0.00082 0.00081 0.00066 -0.00004 -0.00003 -0.00006 0.00009 0.00011 0.00008 0.00030 0.00038 0.00030 0.00009 0.00016 0.00008 0.00060 0.00058 0.00084 0.00086 0.00084 0.00109 0.00112 0.00110 0.00136 0.00062 0.00063 0.00061 0.00034 0.00034 0.00032 0.00045 0.00046 0.00044 -0.00001 0.00001 0.00001 0.00009 0.00011 0.00010 0.00000 0.00002 0.00001 -0.00002 -0.00009 0.00021 0.00005 0.00023 0.00008 0.00013 -0.00009 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00004 0.00009 -0.00005 0.00000 0.00022 -0.00026 -0.00004 0.00005 -0.00010 0.00002 -0.00009 -0.00003 -0.00001 0.00009 -0.00001 0.00011 -0.00012 0.00002 -0.00008 0.00004 0.00003 0.00006 -0.00005 0.00008 -0.00001 -0.00002 -0.00006 -0.00003 -0.00001 0.00006 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 -0.00001 -0.00004 0.00005 0.00005 0.00005 -0.00005 -0.00007 0.00003 0.00004 0.00004 0.00002 -0.00023 -0.00028 -0.00033 -0.00022 -0.00027 -0.00032 -0.00009 -0.00014 -0.00019 -0.00083 -0.00073 -0.00073 -0.00090 -0.00079 -0.00079 -0.00087 -0.00077 -0.00077 0.00023 0.00024 0.00029 0.00036 0.00037 0.00043 0.00008 0.00009 0.00006 0.00002 0.00003 0.00000 -0.00015 -0.00012 -0.00011 -0.00004 -0.00002 -0.00001 -0.00009 -0.00012 -0.00021 0.00002 -0.00002 -0.00010 -0.00006 -0.00009 -0.00018 0.00046 0.00043 0.00043 0.00034 0.00031 0.00031 0.00035 0.00032 0.00032 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00012 -0.00010 0.00021 0.00022 -0.00004 0.00011 -0.00009 0.00005 0.00001 0.00008 0.00003 -0.00001 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00020 -0.00027 0.00004 0.00045 -0.00052 0.00009 0.00003 -0.00004 -0.00006 -0.00006 0.00027 -0.00038 0.00048 -0.00020 0.00013 -0.00025 0.00012 -0.00032 0.00008 0.00024 -0.00030 0.00003 0.00002 0.00016 0.00006 0.00005 -0.00008 -0.00011 0.00007 0.00008 0.00004 0.00000 0.00006 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00002 0.00003 -0.00007 -0.00005 0.00005 -0.00001 0.00003 0.00006 -0.00156 -0.00209 -0.00222 -0.00139 -0.00191 -0.00205 -0.00111 -0.00163 -0.00176 -0.00191 -0.00147 -0.00169 -0.00205 -0.00161 -0.00182 -0.00205 -0.00161 -0.00182 0.00124 0.00123 0.00114 0.00119 0.00118 0.00109 0.00004 0.00006 0.00000 0.00012 0.00014 0.00008 0.00016 0.00026 0.00018 0.00004 0.00015 0.00007 0.00051 0.00046 0.00063 0.00087 0.00082 0.00099 0.00106 0.00101 0.00118 0.00108 0.00106 0.00104 0.00068 0.00065 0.00063 0.00080 0.00077 0.00076 -0.00003 -0.00001 -0.00002 0.00010 0.00013 0.00011 0.00003 0.00006 0.00004 3.10810 3.09853 3.70050 3.67290 2.80285 2.79882 2.79450 2.88142 2.08151 2.08412 2.89018 2.08619 2.08478 2.11448 2.09135 2.92448 2.08957 2.09039 2.08741 2.08951 2.08958 2.11160 2.08794 2.08521 2.11356 2.08776 2.08691 2.10245 1.85828 1.87136 1.86765 1.88819 1.86351 1.96547 1.96914 1.96191 1.89893 1.82663 1.77675 2.01506 1.98912 1.93356 1.89880 1.78574 1.80581 2.00269 1.98962 1.95694 1.95766 1.96014 1.89836 1.89522 1.87838 1.87034 1.93093 1.90375 1.91548 1.92285 1.91875 1.87108 1.92262 1.94614 1.94349 1.88127 1.88260 1.88534 1.97828 1.91039 1.90644 1.88171 1.89512 1.88991 1.96983 1.92789 1.91529 1.88158 1.88633 1.88020 0.57047 2.73365 -1.53495 2.84004 -1.27997 0.73461 -1.42448 0.73870 2.75328 0.91490 -1.21081 3.03631 -1.37734 2.78013 0.74407 2.90098 0.77527 -1.26079 -2.60792 1.53498 -0.53223 1.43145 -0.70883 -2.77604 -1.13143 3.05056 0.98407 1.11615 -0.98505 -3.05154 1.14705 -0.96072 -3.03121 -1.09861 3.07681 1.00632 1.28302 -2.82354 -0.80438 -0.76363 1.41299 -2.85103 -3.03116 -0.85454 1.16462 -3.09709 -0.97933 1.06574 -1.10939 1.00837 3.05345 1.18104 -2.98438 -0.93930 3.13552 -1.05968 1.04757 1.02908 3.11707 -1.05886 -1.02925 1.05873 -3.11720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006504 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328216e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 5 6 7 10 11 7 12 13 8 14 15 16 17 9 18 19 20 21 22 23 24 25 26 27 28 1.6447 1.6397 1.9583 1.9435 1.4831 1.4811 1.4787 1.5248 1.1015 1.1029 1.5294 1.1039 1.1032 1.119 1.1067 1.5476 1.1058 1.1062 1.1046 1.1057 1.1058 1.1174 1.1049 1.1034 1.1184 1.1048 1.1043 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 7 7 10 1 1 1 7 7 12 1 1 1 8 8 14 4 4 4 5 5 16 6 6 6 9 9 18 8 8 8 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 1 1 1 1 4 4 4 5 5 5 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 3 5 6 5 6 6 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 120.4606 106.46 107.2364 107.0061 108.1596 106.801 112.608 112.8222 112.4115 108.8044 104.6613 101.7852 115.4763 113.9412 110.7964 108.7855 102.3297 103.4587 114.7642 113.9921 112.1102 112.1829 112.3059 108.7667 108.5793 107.6202 107.1597 110.6385 109.083 109.7446 110.1669 109.9343 107.2049 110.1543 111.5047 111.3549 107.7898 107.8671 108.0227 113.3471 109.4545 109.2316 107.8165 108.5834 108.2822 112.8671 110.463 109.7356 107.8071 108.0769 107.7241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 6 6 6 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 5 16 17 5 16 17 23 24 25 23 24 25 26 27 28 26 27 28 4 16 17 4 16 17 4 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 32.7751 156.7459 -87.8192 162.8018 -73.2274 42.2075 -81.5531 42.4177 157.8526 52.5296 -69.2901 174.0646 -78.7984 159.3819 42.7366 166.3313 44.5116 -72.1337 -149.4938 87.8776 -30.5598 81.9481 -40.6805 -159.118 -64.8283 174.7805 56.3834 63.9437 -56.4475 -174.8446 65.7118 -55.0603 -173.6859 -62.9483 176.2796 57.654 73.4826 -161.8033 -46.1237 -43.8025 80.9116 -163.4088 -173.7334 -49.0193 66.6603 -177.5124 -56.1721 61.003 -63.6022 57.7381 174.9132 67.623 -171.0368 -53.8617 179.6539 -60.715 60.0226 58.9564 178.5875 -60.6749 -58.9735 60.6576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.1454 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459253 0.000000 1.457012 2.493272 0.000000 3.081086 3.173208 4.460915 0.000000 1.772957 2.640952 2.581103 2.451113 0.000000 1.756870 2.633824 2.607910 3.161529 2.820996 0.000000 2.724875 2.887616 3.879292 1.501230 1.530555 3.561694 0.000000 2.700895 3.085873 3.204602 4.366481 4.190440 1.530588 4.856027 0.000000 4.090122 4.505883 4.599169 5.122871 5.350010 2.532540 5.912035 1.527376 0.000000 3.657735 3.135002 5.106465 1.492475 3.549856 3.745280 2.471525 4.529381 5.258800 0.000000 4.412693 4.659838 5.702039 1.491843 3.452617 4.241428 2.475658 5.502267 5.984022 2.458178 0.000000 2.412725 3.543430 3.029335 2.709571 1.106118 2.858828 2.175151 4.356335 5.291117 4.057596 3.324734 0.000000 2.393542 3.171011 2.673046 3.421613 1.109816 3.734013 2.172689 5.004491 6.254113 4.443399 4.320367 1.745583 0.000000 2.395044 2.957542 3.551638 2.431202 2.980000 1.115324 3.265141 2.174748 2.748886 2.980898 3.366690 2.952732 4.047011 0.000000 2.401512 3.583890 2.834624 3.718948 3.074364 1.106574 4.049219 2.167556 2.759569 4.576436 4.534000 2.727224 3.893358 1.754423 0.000000 3.703264 3.952393 4.693500 2.184134 2.170164 4.515327 1.110849 5.888748 6.881554 3.213232 2.510813 2.516012 2.457281 4.175937 4.839143 0.000000 2.913684 2.556091 4.024271 2.175789 2.174181 4.050008 1.116306 5.121175 6.309543 2.480346 3.289012 3.095379 2.525618 3.847931 4.724616 1.775968 0.000000 2.873473 2.690776 3.562818 4.343400 4.442666 2.176722 4.850944 1.112299 2.168738 4.148091 5.598993 4.836385 5.246113 2.550973 3.091166 5.943770 4.895188 0.000000 2.901712 3.402248 2.868558 5.187793 4.519692 2.176984 5.426615 1.111794 2.167600 5.429216 6.375010 4.705347 5.143310 3.099084 2.532957 6.440975 5.634707 1.777649 0.000000 4.874937 5.112687 5.258561 6.065184 6.286900 3.488526 6.838604 2.175410 1.096632 6.026833 6.977385 6.308439 7.146154 3.760476 3.769699 7.848570 7.128795 2.498848 2.501634 0.000000 4.445147 5.149654 4.765334 5.531870 5.537402 2.809711 6.266282 2.184677 1.095837 5.917155 6.245313 5.275832 6.398455 3.112238 2.583370 7.149390 6.805263 3.094684 2.533516 1.766344 0.000000 4.423909 4.711607 5.208836 4.746565 5.469539 2.804041 5.771889 2.184492 1.095810 4.771021 5.446653 5.385263 6.476162 2.561949 3.122847 6.700867 6.206099 2.538843 3.093717 1.766898 1.767458 0.000000 4.508566 3.843288 5.917724 2.195758 4.181162 4.804417 2.838050 5.589367 6.338472 1.098462 2.778314 4.751924 4.921747 4.065235 5.618927 3.306234 2.610417 5.134392 6.456424 7.072244 7.012908 5.821375 0.000000 4.249264 3.797935 5.697251 2.125410 4.335676 3.885732 3.416699 4.469410 4.892970 1.100237 2.718546 4.673016 5.324617 2.951141 4.687942 4.128451 3.560317 4.084819 5.488291 5.610848 5.584784 4.216832 1.783461 0.000000 3.122331 2.253995 4.514436 2.127718 3.462588 3.442449 2.671985 3.995390 4.930534 1.112634 3.414565 4.174030 4.279889 2.947405 4.429262 3.618387 2.367569 3.434913 4.794012 5.590580 5.695686 4.614328 1.790323 1.780599 0.000000 5.179229 5.248401 6.468090 2.194282 4.078731 5.229318 2.828614 6.465039 7.004055 2.787192 1.100251 4.078361 4.784889 4.380814 5.578936 2.547903 3.430539 6.454858 7.329544 7.966405 7.318018 6.438651 2.658642 3.153040 3.805065 0.000000 4.506695 5.063346 5.620095 2.126587 3.308180 4.311949 2.701574 5.712092 6.170701 3.409020 1.101233 2.861203 4.083977 3.575366 4.341927 2.517357 3.716849 6.002371 6.488688 7.226735 6.246502 5.732934 3.800291 3.700847 4.237100 1.785944 0.000000 4.940168 5.154687 6.264909 2.122937 4.269744 4.395172 3.421302 5.486883 5.697950 2.694672 1.102327 4.063387 5.234363 3.365729 4.673755 3.598444 4.169001 5.585779 6.460840 6.655601 5.962791 4.997490 3.103557 2.487093 3.700509 1.780726 1.774010 0.000000 1.1702352 0.6987995 0.5381714 -9.92857 -9.92179 -9.92051 -9.90611 -9.90524 -9.88958 -7.89986 -5.91964 -5.91656 -5.91502 -1.06342 -0.93804 -0.84558 -0.75931 -0.73345 -0.67162 -0.64353 -0.62348 -0.56746 -0.53843 -0.51958 -0.48942 -0.44882 -0.43730 -0.42882 -0.41610 -0.40990 -0.38812 -0.38276 -0.37667 -0.36808 -0.35811 -0.34709 -0.33592 -0.32810 -0.31915 -0.31590 -0.31175 -0.29451 -0.25376 -0.24439 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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 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 -88.29629 -18.73118 -18.72026 -14.00659 -9.94048 -9.92857 -9.92179 -9.92051 -9.90611 -9.90524 -9.88958 -7.89986 -5.91964 -5.91656 -5.91502 -1.06342 -0.93804 -0.84558 -0.75931 -0.73345 -0.67162 -0.64353 -0.62348 -0.56746 -0.53843 -0.51958 -0.48942 -0.44882 -0.43730 -0.42882 -0.41610 -0.40990 -0.38812 -0.38276 -0.37667 -0.36808 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-0.13792 -0.36200 -0.10679 0.15511 0.55063 -0.18398 -0.46372 0.51307 0.75353 0.29779 -0.09900 0.32772 0.49170 -0.17459 0.28080 0.15664 0.60177 0.21115 -0.02089 -1.13610 0.07360 0.24773 -0.59345 0.15797 -0.50385 0.17909 -0.11873 -0.04443 0.09987 -0.02984 0.84476 0.45622 0.53575 0.09399 0.12967 -0.79192 0.33405 -0.15396 -0.15347 -0.78980 -0.74351 0.59754 -0.21247 -0.61337 0.61650 0.67021 0.24682 -0.88383 -0.27055 -0.88512 0.50722 1.47509 -0.05029 0.19516 0.21676 0.81606 -0.19856 0.17315 -0.35835 -0.10023 0.11252 -0.15033 0.17063 -0.05591 0.03809 0.05999 -0.01049 -0.06579 0.01892 -0.08509 0.12700 -0.01959 -0.01381 -0.00040 0.02721 -0.00606 -0.02082 -0.00185 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 0.74090 1.22759 0.97443 1.00717 1.15127 0.40861 1.80025 1.79976 1.80046 0.20799 0.20795 0.20778 0.75542 0.74741 0.75882 0.37667 0.30517 0.34852 1.13251 0.85913 0.94844 1.04342 1.21890 0.98357 1.21384 0.46668 0.29265 0.46582 1.13252 0.85910 0.95019 1.03858 1.11711 1.22177 1.07528 0.38807 0.47064 0.36759 1.15950 0.83084 0.83697 0.75680 1.15048 0.94235 0.88667 0.38853 0.10177 0.08153 1.17421 0.81404 0.72461 0.71320 0.85454 0.92785 0.93502 0.06093 0.18685 0.23429 1.17418 0.81407 0.72334 0.72805 0.93910 0.90610 0.88245 0.14785 0.14483 0.12760 1.17434 0.81424 0.72968 0.63805 0.88770 0.94882 0.78966 0.13441 0.21799 0.02269 1.17424 0.81431 0.72020 0.61658 0.87646 0.90827 0.88654 0.11443 0.14091 0.09524 1.17422 0.81436 0.72624 0.67646 0.92239 0.91083 0.88695 0.21434 0.19784 0.15626 1.17428 0.81431 0.73251 0.70256 0.95313 0.83861 0.88952 0.23344 0.13901 0.18347 1.17430 0.81433 0.73644 0.68595 0.87386 0.86611 0.93602 0.17071 0.14982 0.22806 0.50352 0.23555 0.50002 0.20432 0.49180 0.21754 0.50236 0.24421 0.51173 0.26857 0.50488 0.22828 0.50730 0.25357 0.50846 0.25482 0.51324 0.25437 0.51446 0.27194 0.51445 0.27414 0.51648 0.27811 0.51582 0.26787 0.50230 0.20388 0.51528 0.27390 0.51580 0.25970 0.51410 0.25561 3.5642 3.6001 -2.7878 5.7824 -74.0273 -79.8471 -81.9499 -1.7595 11.7372 4.3648 4.5808 -1.2390 -3.3418 -1.7595 11.7372 4.3648 44.7141 -4.7666 -112.3484 14.8415 -3.1766 -49.8932 43.3913 -0.9489 -33.5948 -3.1588 -1753.2604 -424.8926 -1043.4192 -12.9052 28.1743 -26.9320 69.9281 58.6516 60.7466 -359.7490 -508.4561 -238.5818 22.9056 -5.5667 -3.9925 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 0 162.1454 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644737 0.000000 1.639731 2.851012 0.000000 3.354334 3.569850 4.859925 0.000000 1.958270 2.892267 2.898590 2.496467 0.000000 1.943504 2.894259 2.907296 3.402207 3.132446 0.000000 2.843407 3.040528 4.177049 1.483085 1.524833 3.718280 0.000000 2.833822 3.216015 3.511781 4.589564 4.460727 1.529377 4.936686 0.000000 4.254564 4.654750 4.913714 5.319147 5.643285 2.530311 5.996589 1.547579 0.000000 4.267410 3.926564 5.883456 1.481095 3.754607 4.232355 2.466177 5.069698 5.675434 0.000000 4.412718 4.946624 5.726405 1.478729 3.200244 4.200003 2.467277 5.525450 6.016767 2.459734 0.000000 2.477884 3.744149 3.163853 2.729448 1.101461 3.082734 2.232308 4.561725 5.551394 4.170014 2.961984 0.000000 2.435848 3.247166 2.865052 3.473719 1.102868 3.985571 2.215013 5.200930 6.497139 4.627981 4.125932 1.814423 0.000000 2.431504 3.089220 3.738148 2.529513 3.054593 1.103950 3.215300 2.229832 2.872141 3.278842 3.303828 3.005185 4.075963 0.000000 2.447934 3.767624 2.911073 3.930494 3.329248 1.103226 4.199042 2.219957 2.893034 4.981263 4.408620 2.938733 4.110784 1.831018 0.000000 3.822318 4.020791 4.972816 2.170571 2.159739 4.771135 1.118968 6.040901 7.074892 2.995439 2.635605 2.706880 2.482438 4.248233 5.138318 0.000000 2.836177 2.427897 4.218705 2.116702 2.138123 3.952812 1.106706 4.905789 6.080349 2.510161 3.383129 3.091509 2.571023 3.538797 4.638405 1.790981 0.000000 2.944612 2.717132 3.855102 4.522769 4.605088 2.160433 4.826556 1.105756 2.190347 4.720653 5.665450 4.939705 5.311625 2.552773 3.108345 5.944271 4.564927 0.000000 3.001286 3.500759 3.138187 5.414817 4.812323 2.169268 5.533141 1.106194 2.187693 6.001855 6.350512 4.915546 5.371485 3.124685 2.528336 6.612017 5.467902 1.780441 0.000000 5.022478 5.206666 5.568288 6.260922 6.571057 3.489865 6.899819 2.189326 1.104605 6.470864 7.041598 6.561586 7.369577 3.878723 3.893088 7.999541 6.861530 2.525040 2.521820 0.000000 4.621082 5.338619 5.050076 5.734949 5.878871 2.806461 6.409145 2.207303 1.105721 6.292081 6.218510 5.590087 6.717005 3.245713 2.729345 7.438756 6.649747 3.117499 2.553517 1.785805 0.000000 4.584323 4.858490 5.526642 4.896827 5.709856 2.798684 5.807138 2.205441 1.105755 5.077532 5.513128 5.611560 6.669416 2.695500 3.275604 6.849322 5.926007 2.554707 3.114472 1.786711 1.789378 0.000000 5.097374 4.672270 6.671603 2.180341 4.293405 5.280752 2.819999 6.157382 6.792223 1.117378 2.806740 4.756773 5.020216 4.349963 5.986015 2.946219 2.820381 5.769211 7.058929 7.576045 7.402096 6.177603 0.000000 4.886758 4.633391 6.499708 2.122378 4.544712 4.407846 3.413704 5.120939 5.421879 1.104889 2.683609 4.775894 5.512799 3.350582 5.125505 3.959586 3.558188 4.823839 6.151420 6.193269 6.022226 4.649538 1.795773 0.000000 3.949128 3.224866 5.575984 2.118460 3.858258 4.079005 2.685378 4.661829 5.403556 1.103444 3.404609 4.475974 4.644928 3.283815 4.993853 3.394215 2.284793 4.106253 5.547181 6.074601 6.163703 4.899963 1.803324 1.789770 0.000000 5.234236 5.632218 6.526721 2.173231 3.777061 5.253513 2.822212 6.571388 7.104007 2.791765 1.118444 3.642840 4.524389 4.369258 5.476616 2.545638 3.683675 6.631593 7.385952 8.110624 7.333361 6.568891 2.677608 3.110257 3.810123 0.000000 4.241500 5.116299 5.313388 2.132957 2.892602 4.056299 2.697032 5.513733 6.039291 3.417295 1.104796 2.310884 3.756442 3.361680 3.998722 2.832178 3.759102 5.837976 6.211736 7.115625 6.069662 5.684427 3.826016 3.683233 4.234541 1.796455 0.000000 5.004394 5.512868 6.348254 2.123467 4.096790 4.365300 3.415204 5.557837 5.763737 2.696463 1.104348 3.768347 5.097054 3.364817 4.561740 3.701100 4.216230 5.736200 6.477219 6.771718 5.932409 5.108068 3.144182 2.445914 3.678677 1.799172 1.784104 0.000000 1.0328966 0.6304559 0.4843297 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= 151 151 151 152 152 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= 5460 NPrTT= 26387 LenC2= 5169 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.47D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -878.730528960720 -878.767215489380 -0.036686528660 -879.149752184115 -0.382536694735 -879.190415717200 -0.040663533085 -879.250592212763 -0.060176495563 -879.251031095115 -0.000438882352 -879.251351286147 -0.000320191032 -879.251390451253 -0.000039165106 -879.251392171700 -0.000001720448 -879.251302914078 0.000089257622 -879.251303051703 -0.000000137625 -879.251303016762 0.000000034941 -879.251303107886 -0.000000091124 -879.251303116392 -0.000000008506 -879.251303116792 -0.000000000400 -879.251303116834 -0.000000000043 -879.251303116848 -0.000000000013 -879.251303117 17 8.772797833334e+02 -3.744702863895e+03 1.149803091892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40227939e+00 1.41637167e+00 -1.09678778e+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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051891381 0.102320088 -0.036445223 0.043961762 -0.162771989 -0.058439168 -0.128396768 0.015523101 0.132447470 0.021198082 -0.009111472 -0.001668425 0.060793791 0.030670485 0.028447424 -0.015740744 0.040510877 -0.064530219 -0.000633933 -0.002718310 -0.001330671 -0.008806267 -0.013148300 0.004342667 -0.000999895 0.001578731 -0.002196411 -0.017003824 -0.002228828 -0.000375819 -0.014793712 0.004043409 -0.001658144 -0.005911041 -0.002888400 -0.006421650 -0.008905274 -0.006999735 -0.002401456 0.000379182 -0.007668661 0.010915362 0.000264305 -0.003995805 0.010170819 -0.001061641 0.001730499 -0.001955164 -0.002443992 0.005832664 -0.003941999 0.000279648 0.003328146 0.001617371 0.002499239 0.000190472 -0.001135752 -0.004002705 -0.002885502 -0.001675855 -0.002081059 0.006303263 0.002118828 0.005326093 0.000438843 -0.004614073 0.010521917 -0.001663816 0.001429258 0.000959760 0.001789018 -0.003815497 0.004369408 0.004353743 -0.000791019 0.007961874 -0.005186389 0.002025875 0.000519542 0.002375410 0.001729550 -0.000145131 0.000278459 -0.001848080 0.162771989 0.033534189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.331057389904 -879.331092854207 -0.000035464303 -879.331090695442 0.000002158765 -879.331093069660 -0.000002374218 -879.331093172508 -0.000000102848 -879.331093177796 -0.000000005288 -879.331093178864 -0.000000001068 -879.331093178895 -0.000000000031 -879.331093178915 -0.000000000020 -879.331093178895 0.000000000020 -879.331093179 10 8.758609522651e+02 -3.657874802583e+03 1.107597012258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -88.263896 -18.742303 -18.739796 -14.011087 -9.948300 -9.943723 -9.939687 -9.928602 -9.921330 -9.908851 -9.896306 -7.856630 -5.876611 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 0.74105 1.22736 0.97777 1.00579 1.13727 0.59656 1.79749 1.79639 1.79734 0.20963 0.20890 0.20925 0.70052 0.69457 0.70248 0.47483 0.35298 0.42715 1.13286 0.85897 0.97325 1.02869 1.21791 0.83683 1.20621 0.51622 0.30325 0.51433 1.13287 0.85894 0.97523 1.02547 1.08445 1.16798 1.00644 0.43958 0.49104 0.39743 1.15939 0.83098 0.83047 0.73077 1.19210 0.91275 0.90462 0.40760 0.06226 0.08565 1.17443 0.81400 0.73046 0.74515 0.76175 0.91789 0.93359 0.08966 0.18813 0.22478 1.17444 0.81402 0.73223 0.75570 0.93557 0.88628 0.78920 0.14961 0.17076 0.14176 1.17432 0.81425 0.73162 0.62166 0.90275 0.94119 0.79440 0.16334 0.17041 0.01836 1.17426 0.81432 0.72378 0.61472 0.87273 0.91722 0.87895 0.09733 0.14774 0.08099 1.17426 0.81438 0.72508 0.68810 0.91821 0.91194 0.86969 0.21892 0.20569 0.14621 1.17430 0.81435 0.73431 0.68836 0.93233 0.86087 0.88014 0.21317 0.15240 0.16696 1.17430 0.81435 0.73447 0.68706 0.89285 0.83700 0.94406 0.18725 0.11849 0.22730 0.50767 0.23679 0.50343 0.20811 0.49886 0.20957 0.50643 0.24272 0.50741 0.28343 0.50439 0.21650 0.50779 0.24750 0.51002 0.25698 0.50965 0.25954 0.51042 0.27603 0.51029 0.27754 0.50948 0.29326 0.51309 0.26829 0.51111 0.23289 0.50840 0.28995 0.51475 0.26588 0.51290 0.25654 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 N C C C C C C C H H H H H H H H H H H H H H H H H 0.942668 -0.588521 -0.579410 -0.116599 -0.579835 -0.549580 -0.332291 -0.322031 -0.672469 -0.617177 -0.617128 0.255544 0.288454 0.291561 0.250857 0.209159 0.279109 0.244712 0.232995 0.230816 0.213542 0.212171 0.197257 0.218612 0.256004 0.201647 0.219368 0.230566 0.00000 1.60925328e+00 1.25356771e+00 -1.52103344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0903 3.1863 -3.8661 6.4676 -74.0475 -80.1100 -85.5002 -1.6851 13.1474 2.9325 5.8384 -0.2241 -5.6143 -1.6851 13.1474 2.9325 49.4080 -13.8671 -138.4322 20.4673 -9.4180 -59.4067 53.1083 -10.5209 -42.4265 0.2076 -1919.6774 -444.4343 -1228.8194 20.3815 68.2530 0.3995 51.3348 113.5599 17.8510 -399.7996 -573.3439 -276.7607 5.5229 10.9742 18.3173 0 -879.3310932 4.638E-9 2.518E-5 4.3407034,-0.1666249,-4.1740785,-1.2528476,9.7747734,2.1802499 C01[X(C7H17N1O2S1)] 1.6092533 1.2535677 -1.5210334 @ -0.000111220 -0.000025189 0.000077055 -0.000013852 0.000028121 -0.000011910 0.000063559 -0.000039250 -0.000050486 -0.000043001 0.000001296 -0.000022928 0.000076807 -0.000032443 -0.000020811 0.000023386 0.000026630 -0.000002287 -0.000014575 -0.000011402 0.000080700 -0.000013211 -0.000005383 -0.000016249 0.000006612 0.000002944 0.000006996 -0.000005127 0.000000945 -0.000015399 0.000035586 0.000045736 -0.000024648 0.000000834 0.000007353 -0.000006649 -0.000008140 0.000032778 0.000008853 0.000005992 -0.000013557 0.000000054 -0.000009312 0.000003264 -0.000007758 -0.000004419 -0.000006419 -0.000004472 -0.000004938 0.000002752 0.000001622 0.000004403 0.000002446 0.000002724 -0.000000421 0.000004358 -0.000002697 0.000002590 0.000007502 -0.000006144 0.000001981 -0.000001271 -0.000002780 -0.000002445 0.000001842 0.000001499 0.000007262 -0.000004468 0.000005177 0.000003918 -0.000002726 0.000002345 -0.000000572 -0.000002327 0.000002612 -0.000005745 -0.000008451 0.000003475 0.000002205 -0.000011177 -0.000000158 0.000001843 -0.000003904 0.000002265 162.1454 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000282266 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000282266-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 000282266 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 14 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 14.0030740 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 2 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 (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| 0.000276 0.000064 0.076914 0.018580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.968446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.0857877337 152 344 152 49 49 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 0 162.1454 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644737 0.000000 1.639731 2.851012 0.000000 3.354333 3.569849 4.859925 0.000000 1.958270 2.892266 2.898590 2.496466 0.000000 1.943503 2.894259 2.907295 3.402207 3.132445 0.000000 2.843407 3.040527 4.177048 1.483085 1.524832 3.718280 0.000000 2.833822 3.216015 3.511782 4.589564 4.460726 1.529377 4.936686 0.000000 4.254564 4.654751 4.913714 5.319148 5.643285 2.530312 5.996589 1.547579 0.000000 4.267409 3.926563 5.883455 1.481095 3.754606 4.232355 2.466177 5.069697 5.675434 0.000000 4.412717 4.946624 5.726406 1.478730 3.200244 4.200004 2.467277 5.525450 6.016768 2.459733 0.000000 2.477884 3.744149 3.163852 2.729448 1.101462 3.082733 2.232308 4.561725 5.551394 4.170013 2.961984 0.000000 2.435847 3.247165 2.865052 3.473719 1.102868 3.985570 2.215013 5.200929 6.497139 4.627980 4.125932 1.814424 0.000000 2.431503 3.089220 3.738148 2.529513 3.054592 1.103950 3.215300 2.229832 2.872141 3.278841 3.303828 3.005184 4.075963 0.000000 2.447934 3.767624 2.911073 3.930494 3.329248 1.103225 4.199042 2.219957 2.893035 4.981262 4.408620 2.938732 4.110784 1.831018 0.000000 3.822318 4.020791 4.972816 2.170571 2.159739 4.771134 1.118968 6.040901 7.074892 2.995439 2.635605 2.706880 2.482437 4.248233 5.138318 0.000000 2.836176 2.427897 4.218704 2.116702 2.138123 3.952812 1.106706 4.905789 6.080349 2.510161 3.383129 3.091509 2.571023 3.538796 4.638404 1.790981 0.000000 2.944611 2.717132 3.855102 4.522769 4.605087 2.160432 4.826555 1.105755 2.190346 4.720653 5.665450 4.939704 5.311625 2.552773 3.108344 5.944271 4.564927 0.000000 3.001286 3.500759 3.138188 5.414816 4.812322 2.169268 5.533141 1.106194 2.187693 6.001854 6.350512 4.915546 5.371485 3.124685 2.528336 6.612017 5.467902 1.780440 0.000000 5.022478 5.206667 5.568289 6.260923 6.571057 3.489866 6.899819 2.189326 1.104605 6.470864 7.041599 6.561586 7.369577 3.878723 3.893088 7.999541 6.861530 2.525040 2.521821 0.000000 4.621082 5.338619 5.050076 5.734949 5.878871 2.806461 6.409145 2.207303 1.105721 6.292081 6.218511 5.590087 6.717005 3.245714 2.729346 7.438756 6.649747 3.117499 2.553517 1.785805 0.000000 4.584323 4.858490 5.526643 4.896827 5.709855 2.798684 5.807138 2.205441 1.105755 5.077531 5.513128 5.611559 6.669416 2.695500 3.275604 6.849322 5.926007 2.554707 3.114473 1.786712 1.789379 0.000000 5.097373 4.672270 6.671603 2.180341 4.293405 5.280752 2.819999 6.157381 6.792223 1.117379 2.806740 4.756773 5.020216 4.349962 5.986015 2.946220 2.820382 5.769211 7.058929 7.576045 7.402096 6.177603 0.000000 4.886757 4.633390 6.499708 2.122377 4.544711 4.407846 3.413703 5.120938 5.421878 1.104889 2.683609 4.775893 5.512798 3.350582 5.125504 3.959586 3.558188 4.823839 6.151420 6.193269 6.022226 4.649537 1.795772 0.000000 3.949128 3.224865 5.575984 2.118459 3.858257 4.079005 2.685378 4.661828 5.403555 1.103444 3.404609 4.475973 4.644927 3.283815 4.993852 3.394216 2.284793 4.106252 5.547181 6.074601 6.163702 4.899962 1.803324 1.789770 0.000000 5.234236 5.632218 6.526721 2.173231 3.777061 5.253513 2.822212 6.571388 7.104008 2.791765 1.118444 3.642840 4.524389 4.369258 5.476616 2.545638 3.683675 6.631593 7.385952 8.110625 7.333362 6.568891 2.677608 3.110256 3.810123 0.000000 4.241500 5.116299 5.313387 2.132956 2.892602 4.056299 2.697032 5.513732 6.039291 3.417294 1.104796 2.310884 3.756442 3.361680 3.998721 2.832178 3.759102 5.837976 6.211736 7.115625 6.069662 5.684426 3.826016 3.683233 4.234541 1.796455 0.000000 5.004392 5.512867 6.348253 2.123467 4.096789 4.365300 3.415204 5.557836 5.763737 2.696463 1.104348 3.768346 5.097053 3.364817 4.561740 3.701100 4.216230 5.736199 6.477219 6.771719 5.932409 5.108067 3.144182 2.445913 3.678676 1.799172 1.784103 0.000000 C7H17NO2S 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 0 162.1454 AuxInfo=1/0/N:9,10,11,8,7,6,5,4,2,3,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:28SO1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s4s5;s6;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0328967 0.6304560 0.4843298 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= 5460 NPrTT= 26387 LenC2= 5169 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.47D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -878.765842828837 -878.907634013282 -0.141791184445 -878.968905507804 -0.061271494523 -877.857913661167 1.110991846638 -879.226111840524 -1.368198179358 -878.690925766095 0.535186074429 -879.257474404522 -0.566548638427 -879.330222224121 -0.072747819599 -879.330868806723 -0.000646582602 -879.331043333208 -0.000174526485 -879.331071255544 -0.000027922335 -879.331074317971 -0.000003062428 -879.331092817323 -0.000018499352 -879.331092595091 0.000000222233 -879.331092924684 -0.000000329594 -879.331092971181 -0.000000046497 -879.331092984649 -0.000000013467 -879.331092987527 -0.000000002879 -879.331092987680 -0.000000000153 -879.331092987695 -0.000000000015 -879.331092988 20 8.758608603738e+02 -3.657874601980e+03 1.107596860885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 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= 5.80D-15 1.15D-09 XBig12= 1.69D+02 4.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.80D-15 1.15D-09 XBig12= 1.17D+02 2.94D+00. 84 vectors produced by pass 2 Test12= 5.80D-15 1.15D-09 XBig12= 2.82D-01 1.23D-01. 84 vectors produced by pass 3 Test12= 5.80D-15 1.15D-09 XBig12= 4.36D-05 7.73D-04. 39 vectors produced by pass 4 Test12= 5.80D-15 1.15D-09 XBig12= 1.85D-09 6.21D-06. 4 vectors produced by pass 5 Test12= 5.80D-15 1.15D-09 XBig12= 1.62D-13 6.70D-08. 2 vectors produced by pass 6 Test12= 5.80D-15 1.15D-09 XBig12= 7.45D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.108 3.782 118.230 -1.579 3.202 101.040 212.656 -9.506 207.626 -13.576 16.488 219.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.200S 2018-04-25T02:46:09.000+02:00 -88.26392 -18.74230 -18.73981 -14.01109 -9.94830 -9.94372 -9.93968 -9.92860 -9.92134 -9.90884 -9.89629 -7.85665 -5.87663 -5.87453 -5.87354 -0.94121 -0.85523 -0.85010 -0.73752 -0.72251 -0.65981 -0.65212 -0.61928 -0.57216 -0.53877 -0.52889 -0.45842 -0.45064 -0.43770 -0.42525 -0.42040 -0.40512 -0.38826 -0.38374 -0.37415 -0.36805 -0.36038 -0.35183 -0.33866 -0.33577 -0.32866 -0.32558 -0.31605 -0.30097 -0.22766 -0.21973 -0.21482 -0.21157 -0.18335 -0.06026 -0.01370 -0.00352 0.02160 0.06066 0.06831 0.08863 0.09125 0.09851 0.10563 0.10810 0.11292 0.13010 0.13924 0.14963 0.15074 0.15754 0.16326 0.16792 0.17582 0.18040 0.18364 0.18792 0.19735 0.20387 0.21193 0.23120 0.24543 0.25226 0.26547 0.27167 0.27674 0.28826 0.29832 0.31237 0.31392 0.33025 0.33237 0.34269 0.35808 0.36288 0.37229 0.38870 0.41160 0.43203 0.43323 0.44620 0.50422 0.53329 0.59129 0.64306 0.65220 0.65873 0.70380 0.73068 0.74964 0.77656 0.78377 0.78938 0.82046 0.84210 0.85939 0.87339 0.89290 0.91859 0.93379 0.97856 0.98460 0.99370 1.01354 1.03060 1.05989 1.06854 1.07459 1.09080 1.10901 1.11519 1.13018 1.15217 1.16606 1.19760 1.21456 1.24264 1.31271 1.34922 1.38894 1.45913 1.55242 5.11243 5.16675 5.20202 7.35365 22.47397 22.49123 22.53964 22.57882 22.59752 22.62191 22.64371 31.49810 41.42564 41.46257 191.58642 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 N C C C C C C C H H H H H H H H H H H H H H H H H 0.942411 -0.588456 -0.579358 -0.116684 -0.579917 -0.549472 -0.332029 -0.321965 -0.672306 -0.617197 -0.617132 0.255564 0.288461 0.291548 0.250848 0.209112 0.279049 0.244687 0.232962 0.230783 0.213485 0.212117 0.197267 0.218621 0.256006 0.201647 0.219380 0.230568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.942411 -0.588456 -0.579358 -0.116684 -0.035892 -0.007077 0.156132 0.155684 -0.015921 0.054697 0.034463 0.00000 -1.60899587e+00 1.67409936e+00 -1.04107567e+00 1.30108464e+02 3.78188450e+00 1.18229769e+02 -1.57949142e+00 3.20161184e+00 1.01040375e+02 -9.9008 0.0016 0.0016 0.0022 4.3319 9.3204 29.6008 36.1560 55.4683 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 29.4470 36.0252 55.4454 67.5391 84.4436 108.0093 180.4729 196.9838 215.4392 223.3587 233.0689 238.7936 254.2107 270.6306 291.2112 343.6084 380.5346 396.9420 406.2039 501.6987 550.3983 585.7154 738.6265 764.6926 785.1061 849.1154 892.7865 901.1438 907.5350 936.4082 994.8840 1034.7081 1040.3389 1066.0679 1067.8223 1087.0477 1101.1596 1113.3046 1135.3539 1196.2968 1210.0950 1229.7751 1237.6747 1267.8648 1287.8061 1291.1440 1335.8365 1377.1063 1390.3903 1409.8459 1421.3854 1428.9794 1436.5336 1459.1454 1464.7686 1474.8745 1476.2478 1477.3655 1478.9711 1486.7346 1489.0121 2866.2290 2871.9530 2888.1913 2980.1069 3003.7417 3017.1210 3024.1026 3027.9882 3029.6867 3045.5110 3054.6027 3078.9635 3081.7110 3083.4600 3089.1185 3115.5074 3133.8859 3.5242 2.9854 2.8992 1.7435 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