Gaussian 09 GINC-KIMIK2030 CBGUSER 000267869 EM64L-G09RevD.01 2-Mar-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 279.03529999999984 0 1 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8307.inp" -scrdir="/scratch/" chk=000267869.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 000267869 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 16 16 16 17 18 18 18 17 17 11 18 14 15 8 14 22 9 15 23 10 11 10 12 19 13 13 20 21 16 17 25 26 27 24 28 29 30 1.7531 1.7669 1.3866 1.4472 1.2156 1.2102 1.425 1.412 1.027 1.4374 1.3978 1.0261 1.3915 1.4344 1.4155 1.3963 1.0979 1.388 1.4031 1.0956 1.088 1.5028 1.5429 1.0984 1.1038 1.0983 1.1197 1.0942 1.0942 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 14 9 9 15 6 6 10 7 7 10 8 8 9 3 3 8 9 9 13 11 11 12 4 4 6 5 5 7 14 14 14 25 25 26 1 1 1 2 2 15 3 3 3 28 28 29 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 14 22 22 15 23 23 10 11 11 10 12 12 9 19 19 8 13 13 13 20 20 12 21 21 6 16 16 7 17 17 25 26 27 26 27 27 2 15 24 15 24 24 28 29 30 29 30 30 117.3275 125.6157 115.0015 119.3824 124.9962 114.9975 119.8661 123.5683 117.8092 118.6225 116.1063 122.9155 120.9769 119.8741 119.441 120.6849 112.8923 126.0423 121.065 119.5742 121.0666 119.3591 119.8872 121.2897 118.8231 122.4989 123.8862 113.6149 124.7919 121.594 113.5412 112.5694 109.6922 112.6077 106.8125 108.0101 106.8286 108.0228 109.0472 109.0922 110.4626 109.0162 111.1347 110.2418 110.336 101.7453 111.9585 111.0461 111.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 14 14 22 22 8 8 22 22 15 15 23 23 9 9 23 23 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 3 3 8 8 9 9 20 20 4 4 4 6 6 6 5 5 5 7 7 7 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 18 18 18 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 13 28 29 30 10 11 10 11 4 16 4 16 10 12 10 12 5 17 5 17 9 19 9 19 3 13 3 13 8 19 8 19 13 20 13 20 12 21 12 21 11 21 11 21 25 26 27 25 26 27 1 2 24 1 2 24 177.7469 -2.4712 63.0618 -61.1125 -179.0587 -1.2004 178.856 179.0192 -0.9245 0.0032 -179.9968 179.7748 -0.2252 -179.4106 1.0038 -3.7416 176.6728 -1.822 -178.7486 -177.2952 5.7782 179.9972 -0.003 -0.0597 179.9402 -0.2482 179.9576 179.8053 0.0112 -179.5082 0.492 0.0861 -179.9138 179.5046 -0.5867 -0.0613 179.8474 -179.7523 0.2256 0.0131 179.9911 0.0118 -179.9667 -179.8985 0.123 118.6812 -0.0983 -118.9224 -61.3188 179.9017 61.0777 11.7174 130.2844 -108.5775 -171.2457 -52.6787 68.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49240 LenC2= 8215 LenP2D= 25930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00318 0.01051 0.01121 0.01349 0.01430 0.01455 0.01517 0.01745 0.01764 0.01817 0.01866 0.01893 0.01992 0.02031 0.02086 0.02153 0.02177 0.02249 0.03344 0.03516 0.06479 0.07211 0.07448 0.09755 0.10066 0.10604 0.13570 0.15187 0.15901 0.15999 0.16001 0.16002 0.16005 0.16008 0.16039 0.16104 0.16184 0.16471 0.17086 0.21196 0.22422 0.22860 0.23116 0.23375 0.23774 0.24466 0.24742 0.24943 0.25030 0.25234 0.25598 0.26564 0.27207 0.29363 0.31673 0.32102 0.33263 0.33742 0.33873 0.33894 0.33955 0.34153 0.34331 0.34360 0.35066 0.35101 0.37046 0.38816 0.39241 0.41081 0.41227 0.41743 0.43240 0.43368 0.43696 0.45262 0.46149 0.46405 0.47152 0.48162 0.56076 0.87298 0.93242 RFO step: Lambda=-2.10826067D-08. 1 2 3 0.00149467 0.00000196 0.00000000 0.00000191 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.54442 3.56321 2.66449 2.76790 2.39507 2.39800 2.67575 2.63642 1.93707 2.69578 2.59678 1.93905 2.66260 2.70419 2.68330 2.67459 2.06683 2.65660 2.67037 2.06115 2.06670 2.88717 2.90195 2.08952 2.07726 2.08948 2.07013 2.09099 2.09096 2.07816 2.05303 2.23599 1.98434 2.06285 2.23376 2.02235 2.02641 2.17313 2.02874 2.08132 2.03017 2.14460 2.10841 2.09316 2.06258 2.12745 1.99132 2.19156 2.10030 2.07857 2.09639 2.10822 2.10462 2.10507 2.07349 2.15342 2.14317 1.98659 2.21173 2.04948 2.02141 1.94014 1.89604 1.94232 1.89924 1.88540 1.89993 1.91510 1.91641 1.85893 1.97922 1.86601 1.92381 1.93635 1.93655 1.83931 1.91664 1.91692 1.91676 -3.14068 0.00010 1.06612 -1.06951 3.13994 -0.00180 3.14009 3.13994 -0.00136 -0.00143 3.13875 3.14001 -0.00299 3.10445 -0.04234 0.00368 3.14007 -0.02012 3.08429 3.08057 -0.09820 -3.14114 0.00033 0.00015 -3.14157 -0.00036 -3.14118 3.14151 0.00069 3.13530 -0.00616 -0.00121 3.14051 -3.13476 0.01087 0.00141 -3.13614 -3.14121 -0.00024 -0.00049 3.14048 -0.00056 -3.14154 3.13697 -0.00401 2.07399 -0.01530 -2.10678 -1.06621 3.12769 1.03621 1.64452 -2.48942 -0.39813 -1.46351 0.68574 2.77703 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00019 -0.00001 0.00001 0.00001 0.00007 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00007 -0.00006 -0.00004 0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00007 -0.00010 0.00003 -0.00007 0.00001 0.00004 -0.00003 0.00001 0.00004 0.00000 -0.00035 -0.00007 0.00029 0.00007 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00037 -0.00036 0.00037 0.00038 0.00036 -0.00005 -0.00005 -0.00001 -0.00002 -0.00008 -0.00013 -0.00011 -0.00017 -0.00054 -0.00058 -0.00068 -0.00072 -0.00023 -0.00026 -0.00009 -0.00012 -0.00001 0.00009 -0.00001 0.00009 0.00008 0.00007 0.00008 0.00006 -0.00009 -0.00019 -0.00005 -0.00015 0.00009 0.00024 0.00005 0.00020 -0.00009 -0.00008 -0.00007 -0.00006 0.00001 0.00000 -0.00014 -0.00015 -0.00108 -0.00101 -0.00109 -0.00102 -0.00095 -0.00103 -0.00102 -0.00108 -0.00075 -0.00100 -0.00105 -0.00073 0.00007 -0.00009 -0.00004 0.00001 -0.00009 0.00008 -0.00001 0.00011 -0.00001 -0.00002 -0.00008 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00001 -0.00007 -0.00007 0.00003 0.00005 0.00009 -0.00006 -0.00004 0.00002 -0.00007 0.00005 -0.00001 0.00006 -0.00006 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00006 -0.00010 -0.00002 0.00000 0.00002 -0.00015 0.00006 0.00010 -0.00006 0.00002 0.00003 0.00002 -0.00008 -0.00002 0.00006 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00008 -0.00022 0.00024 0.00024 0.00024 0.00017 0.00016 -0.00001 -0.00002 -0.00024 -0.00029 -0.00005 -0.00011 0.00009 0.00015 -0.00006 -0.00001 -0.00011 -0.00008 0.00005 0.00007 0.00005 0.00003 0.00006 0.00003 -0.00014 -0.00001 -0.00014 -0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00005 -0.00007 0.00001 -0.00001 0.00011 0.00009 -0.00004 -0.00006 0.00004 0.00006 0.00006 0.00008 -0.00214 -0.00201 -0.00215 -0.00209 -0.00196 -0.00210 -0.00076 -0.00075 -0.00067 -0.00078 -0.00077 -0.00069 0.00039 -0.00028 -0.00006 0.00002 -0.00009 0.00015 -0.00004 0.00011 -0.00001 -0.00002 -0.00010 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00007 0.00010 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00012 0.00006 -0.00001 0.00009 -0.00007 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00004 -0.00010 0.00006 -0.00022 0.00007 0.00014 -0.00009 0.00003 0.00007 0.00002 -0.00043 -0.00010 0.00035 0.00011 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00045 -0.00057 0.00061 0.00061 0.00059 0.00012 0.00011 -0.00003 -0.00003 -0.00032 -0.00043 -0.00016 -0.00028 -0.00045 -0.00043 -0.00074 -0.00073 -0.00034 -0.00034 -0.00004 -0.00005 0.00005 0.00011 0.00005 0.00012 -0.00005 0.00006 -0.00006 0.00005 -0.00010 -0.00017 -0.00011 -0.00018 0.00005 0.00017 0.00006 0.00018 0.00002 0.00001 -0.00010 -0.00012 0.00005 0.00006 -0.00008 -0.00007 -0.00322 -0.00302 -0.00324 -0.00311 -0.00291 -0.00313 -0.00178 -0.00183 -0.00143 -0.00178 -0.00183 -0.00143 3.54481 3.56293 2.66443 2.76792 2.39498 2.39815 2.67571 2.63652 1.93706 2.69576 2.59667 1.93906 2.66258 2.70423 2.68330 2.67455 2.06682 2.65658 2.67038 2.06116 2.06670 2.88717 2.90195 2.08953 2.07726 2.08946 2.07012 2.09099 2.09096 2.07815 2.05301 2.23600 1.98437 2.06281 2.23369 2.02246 2.02639 2.17318 2.02872 2.08129 2.03023 2.14448 2.10847 2.09315 2.06266 2.12738 1.99130 2.19156 2.10032 2.07853 2.09643 2.10822 2.10463 2.10507 2.07348 2.15342 2.14327 1.98650 2.21177 2.04938 2.02147 1.93992 1.89611 1.94246 1.89915 1.88543 1.90000 1.91512 1.91598 1.85884 1.97957 1.86612 1.92385 1.93634 1.93653 1.83929 1.91665 1.91692 1.91680 -3.14113 -0.00048 1.06673 -1.06890 3.14053 -0.00168 3.14021 3.13991 -0.00139 -0.00175 3.13832 3.13985 -0.00326 3.10401 -0.04277 0.00294 3.13935 -0.02046 3.08395 3.08053 -0.09824 -3.14109 0.00044 0.00020 -3.14145 -0.00041 -3.14112 3.14145 0.00074 3.13521 -0.00633 -0.00132 3.14033 -3.13472 0.01104 0.00147 -3.13596 -3.14119 -0.00023 -0.00059 3.14037 -0.00051 -3.14148 3.13689 -0.00408 2.07076 -0.01832 -2.11002 -1.06932 3.12478 1.03309 1.64274 -2.49125 -0.39956 -1.46528 0.68392 2.77560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.008057 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090977e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 16 16 16 17 18 18 18 17 17 11 18 14 15 8 14 22 9 15 23 10 11 10 12 19 13 13 20 21 16 17 25 26 27 24 28 29 30 1.8756 1.8856 1.41 1.4647 1.2674 1.269 1.4159 1.3951 1.0251 1.4265 1.3742 1.0261 1.409 1.431 1.4199 1.4153 1.0937 1.4058 1.4131 1.0907 1.0937 1.5278 1.5356 1.1057 1.0992 1.1057 1.0955 1.1065 1.1065 1.0997 -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 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 11 8 8 14 9 9 15 6 6 10 7 7 10 8 8 9 3 3 8 9 9 13 11 11 12 4 4 6 5 5 7 14 14 14 25 25 26 1 1 1 2 2 15 3 3 3 28 28 29 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 14 22 22 15 23 23 10 11 11 10 12 12 9 19 19 8 13 13 13 20 20 12 21 21 6 16 16 7 17 17 25 26 27 26 27 27 2 15 24 15 24 24 28 29 30 29 30 30 117.6299 128.1127 113.6944 118.1929 127.9853 115.8723 116.1047 124.511 116.2384 119.2506 116.3202 122.8764 120.8027 119.9292 118.1769 121.8938 114.0944 125.5674 120.3381 119.0931 120.1142 120.7922 120.5861 120.6118 118.8021 123.3819 122.7946 113.8235 126.7228 117.4268 115.8183 111.1616 108.6351 111.2866 108.8184 108.0255 108.8582 109.727 109.802 106.509 113.4011 106.9145 110.2264 110.9447 110.956 105.385 109.8156 109.8311 109.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 11 14 14 22 22 8 8 22 22 15 15 23 23 9 9 23 23 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 3 3 8 8 9 9 20 20 4 4 4 6 6 6 5 5 5 7 7 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 11 11 18 18 18 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 8 13 28 29 30 10 11 10 11 4 16 4 16 10 12 10 12 5 17 5 17 9 19 9 19 3 13 3 13 8 19 8 19 13 20 13 20 12 21 12 21 11 21 11 21 25 26 27 25 26 27 1 2 24 1 2 -179.9475 0.0056 61.0843 -61.2784 179.9051 -0.1029 179.9141 179.9051 -0.078 -0.0822 179.837 179.9095 -0.1712 177.8719 -2.4257 0.2106 179.913 -1.1529 176.7171 176.5038 -5.6262 -179.9738 0.0189 0.0087 -179.9986 -0.0207 -179.9765 179.9953 0.0395 179.6396 -0.3528 -0.0694 179.9382 -179.6086 0.6228 0.0808 -179.6877 -179.9783 -0.014 -0.0279 179.9364 -0.032 -179.997 179.735 -0.23 118.8306 -0.8768 -120.7097 -61.0891 179.2035 59.3705 94.2239 -142.6333 -22.8114 -83.8527 39.2901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.03529999999984 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848115 0.000000 9.199932 8.428172 0.000000 8.470395 6.471458 4.881858 0.000000 2.832070 3.717452 6.534950 6.902429 0.000000 8.859844 7.384371 2.638660 2.305594 6.665739 0.000000 3.966403 3.033592 5.597707 4.690788 2.312770 4.902621 0.000000 7.610766 6.410200 2.351111 2.898003 5.287995 1.424985 3.708186 0.000000 5.197096 4.376597 4.164784 4.155571 2.918726 3.761820 1.437421 2.429436 0.000000 6.380092 5.060774 3.635404 2.796300 4.311544 2.481880 2.420840 1.391523 1.415496 0.000000 7.827977 7.078477 1.386644 4.316352 5.204309 2.448519 4.219883 1.434398 2.783887 2.430257 0.000000 5.527877 5.307118 3.727227 5.225371 2.808212 4.250518 2.489428 2.827304 1.396329 2.447026 2.415760 0.000000 6.917217 6.614791 2.472655 5.286125 4.155006 3.731698 3.758530 2.457349 2.419156 2.817379 1.387959 1.403094 0.000000 9.192121 7.373379 4.041122 1.215593 7.322723 1.411988 5.274535 2.523435 4.429996 3.016784 3.787476 5.238464 4.973442 0.000000 2.686870 2.721862 6.566113 6.084964 1.210188 6.213448 1.397814 4.935043 2.514908 3.745472 5.183615 2.998059 4.398982 6.662645 0.000000 10.687848 8.791950 4.732915 2.402689 8.809680 2.439667 6.777151 3.809881 5.903759 4.498312 4.864877 6.616439 6.171036 1.502755 8.165246 0.000000 1.753067 1.766874 7.991835 6.767781 2.408654 7.327302 2.461158 6.168648 3.843784 4.856366 6.605389 4.522076 5.915783 7.543919 1.542917 9.029658 0.000000 9.782728 9.342597 1.447230 6.325409 6.999785 4.082878 6.499110 3.688019 5.074921 4.846351 2.420701 4.274563 2.872804 5.480049 7.263444 6.079108 8.766304 0.000000 6.494799 4.775977 4.505256 2.070385 4.835369 2.728912 2.631247 2.154921 2.189807 1.097928 3.429710 3.441752 3.915304 2.706151 4.028758 4.195647 4.838076 5.808422 0.000000 4.929168 5.244533 4.626655 6.241126 2.103288 5.345813 2.755889 3.922870 2.174596 3.445087 3.403617 1.095577 2.162472 6.317923 2.713082 7.708469 4.239232 4.933570 4.353994 0.000000 7.391859 7.406504 2.775513 6.326268 4.568005 4.610460 4.635229 3.451379 3.397948 3.905269 2.163031 2.150418 1.087984 5.925456 5.052680 7.025727 6.594644 2.589546 5.003176 2.464762 0.000000 9.683362 8.324098 2.171233 3.207246 7.344546 1.026976 5.757755 2.079007 4.508367 3.358174 2.550768 4.742024 3.936105 2.114547 7.011911 2.563576 8.209556 3.527902 3.735359 5.814804 4.634671 0.000000 4.276821 2.678216 6.043897 4.194675 3.209758 4.885794 1.026077 3.907259 2.089389 2.518115 4.715807 3.366171 4.508259 4.976495 2.105985 6.454740 2.581448 7.094272 2.275212 3.760195 5.467689 5.833777 0.000000 2.368797 2.380116 8.295456 6.753416 3.082081 7.476097 2.832839 6.395402 4.196512 5.068947 6.926516 4.974277 6.328213 7.590515 2.209134 9.048714 1.119740 9.132418 4.936901 4.778479 7.047962 8.384953 2.772112 0.000000 11.169473 9.243682 4.722399 3.130566 9.220520 2.764578 7.270116 4.134366 6.320985 4.955347 5.027517 6.922433 6.361239 2.175287 8.636130 1.098426 9.561835 5.972658 4.762399 8.010020 7.142437 2.636184 7.002698 9.691768 0.000000 11.021804 8.942971 5.801206 2.552615 9.366891 3.376071 7.213783 4.649057 6.517474 5.103764 5.824450 7.380593 7.077716 2.143464 8.611448 1.103771 9.318452 7.167260 4.582789 8.456955 7.985591 3.641791 6.746657 9.273159 1.768109 0.000000 11.218460 9.497148 4.700136 3.132133 9.224076 2.763356 7.279802 4.133483 6.327215 4.964119 5.016900 6.921239 6.352570 2.175688 8.646882 1.098339 9.569082 5.961278 4.779921 8.009139 7.129410 2.631267 7.031273 9.517631 1.777335 1.768223 0.000000 9.620169 9.450113 2.094634 6.771767 6.802940 4.616477 6.516155 4.063317 5.138548 5.088078 2.736589 4.205751 2.858246 6.004471 7.165962 6.682966 8.677986 1.094192 6.091504 4.733376 2.376423 4.159414 7.188397 8.974616 6.720288 7.751754 6.468819 0.000000 9.566184 9.184397 2.095800 6.739390 6.801466 4.579469 6.496123 4.033042 5.117665 5.056672 2.724088 4.200513 2.863376 5.968414 7.150799 6.643968 8.668041 1.094194 6.053837 4.736321 2.410692 4.119938 7.147544 9.159621 6.435247 7.714133 6.673980 1.813810 0.000000 10.841791 10.284791 1.986402 6.696481 8.074080 4.392380 7.452861 4.334035 6.016998 5.613797 3.262320 5.320204 3.927491 5.711898 8.290011 6.042859 9.774197 1.097559 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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0.73929 0.02383 0.08614 0.15059 1.17443 0.81416 0.78675 0.17750 0.87250 0.87959 0.77143 0.01283 0.01787 0.14177 1.17415 0.81428 0.72505 0.71949 0.88500 0.94114 0.93147 0.16541 0.25249 0.20933 1.17438 0.81385 0.71288 0.98238 0.84522 0.84432 0.91449 0.13936 0.15205 0.25526 1.17433 0.81426 0.75167 0.68236 0.97218 0.70200 0.97526 0.21820 0.05676 0.18404 0.50072 0.19078 0.50321 0.19081 0.51719 0.23548 0.48551 0.17276 0.48959 0.18751 0.49660 0.16912 0.50729 0.24871 0.50383 0.23352 0.50739 0.24885 0.51626 0.25409 0.51594 0.25340 0.51444 0.24576 6.1358 -1.2565 -0.6539 6.2972 -110.1090 -114.3820 -119.5468 -12.4538 7.2110 -2.9848 4.5703 0.2973 -4.8676 -12.4538 7.2110 -2.9848 357.7187 -136.5542 -60.0635 101.7043 1.3699 -32.4687 51.9682 -20.0421 -13.5113 6.2477 -8202.2213 -2244.3391 -225.7824 215.5407 143.9229 45.2595 -30.5042 46.6231 -18.8954 -1630.9432 -1396.8775 -414.9680 -54.7101 41.3071 49.6743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.03529999999984 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075849 0.000000 8.724608 8.536127 0.000000 7.338258 6.342662 4.937443 0.000000 3.502678 3.948760 6.703347 7.103932 0.000000 7.925238 7.317008 2.632665 2.344896 6.777479 0.000000 3.441960 3.085929 5.644679 4.821180 2.363033 4.918296 0.000000 6.850679 6.398761 2.383949 2.966946 5.407578 1.415945 3.720363 0.000000 4.690739 4.434919 4.222350 4.275849 3.012891 3.777791 1.426543 2.449058 0.000000 5.555168 5.007978 3.687288 2.905421 4.404555 2.500159 2.418166 1.408988 1.419943 0.000000 7.354991 7.168961 1.409986 4.373314 5.352392 2.417489 4.241737 1.430996 2.816725 2.450184 0.000000 5.402328 5.485684 3.776059 5.345896 2.929289 4.260767 2.496030 2.847703 1.415332 2.465292 2.448429 0.000000 6.727117 6.778140 2.504053 5.371621 4.291685 3.718027 3.767596 2.460955 2.438225 2.829595 1.405814 1.413099 0.000000 8.121617 7.288945 4.006992 1.267417 7.476473 1.395132 5.353653 2.527806 4.491002 3.075970 3.759862 5.283552 4.975093 0.000000 2.797800 2.865941 6.639985 6.185817 1.268969 6.224307 1.374154 4.953123 2.517197 3.737475 5.234174 3.042773 4.450907 6.722193 0.000000 9.592826 8.735951 4.661184 2.457274 8.980920 2.450012 6.880985 3.826060 5.980220 4.577108 4.826058 6.663634 6.162965 1.527823 8.248576 0.000000 1.875624 1.885572 8.058050 6.867774 2.400764 7.338631 2.466693 6.184004 3.848423 4.849587 6.648238 4.560030 5.959294 7.614021 1.535643 9.131596 0.000000 9.525803 9.523989 1.464709 6.399790 7.172394 4.095939 6.550960 3.732039 5.138228 4.906736 2.459462 4.323596 2.911046 5.462762 7.352586 6.013928 8.846501 0.000000 5.464594 4.641216 4.536902 2.177607 4.928349 2.735180 2.653518 2.153327 2.203073 1.093721 3.432877 3.465595 3.923081 2.773861 4.024905 4.292962 4.840434 5.852952 0.000000 5.157084 5.486815 4.678783 6.356154 2.218047 5.351365 2.748778 3.938370 2.177585 3.451611 3.439353 1.090714 2.182786 6.358892 2.764487 7.751776 4.279449 4.989529 4.368344 0.000000 7.415780 7.628620 2.790445 6.409178 4.715482 4.593267 4.653617 3.456613 3.424306 3.923203 2.176741 2.163807 1.093651 5.917361 5.125807 6.996662 6.658076 2.606494 5.016726 2.498464 0.000000 8.793864 8.273045 2.116789 3.238553 7.435852 1.025054 5.753146 2.054791 4.503262 3.362337 2.484581 4.721592 3.888337 2.085279 7.006668 2.544975 8.205917 3.500814 3.734517 5.790845 4.578050 0.000000 3.379772 2.566552 6.104756 4.339076 3.230132 4.923112 1.026100 3.934550 2.089353 2.528161 4.748346 3.382810 4.527530 5.084912 2.045002 6.597362 2.539097 7.160729 2.313578 3.757632 5.494443 5.856130 0.000000 2.426059 2.440772 8.797901 7.883199 2.536775 8.263046 3.358133 7.055886 4.656620 5.766381 7.393543 5.157617 6.568379 8.600419 2.172892 10.121999 1.095468 9.476295 5.833113 4.681519 7.150219 9.096713 3.555935 0.000000 9.932712 9.389449 4.605093 3.176180 9.363817 2.760854 7.339189 4.123075 6.363473 5.007187 4.949500 6.927843 6.309319 2.185540 8.691022 1.105727 9.624777 5.863609 4.838756 8.010838 7.064239 2.606217 7.123007 10.632750 0.000000 9.840331 8.851265 5.727643 2.565704 9.542595 3.367272 7.328410 4.654748 6.595707 5.175866 5.782995 7.431974 7.070739 2.148456 8.701172 1.099237 9.432845 7.100365 4.677230 8.506296 7.959616 3.612830 6.901253 10.445078 1.793068 0.000000 10.275172 9.233325 4.582033 3.187408 9.346645 2.750323 7.347171 4.115914 6.364225 5.008773 4.935190 6.922313 6.297373 2.187095 8.690527 1.105703 9.647808 5.837719 4.846832 8.004661 7.048849 2.584414 7.135486 10.586414 1.789373 1.793495 0.000000 9.617710 9.441206 2.128009 6.848634 6.949313 4.623990 6.554728 4.098288 5.187938 5.134524 2.775052 4.242912 2.893256 5.989635 7.240696 6.625422 8.757755 1.106504 6.123142 4.778660 2.398846 4.128693 7.232702 9.289494 6.623569 7.691805 6.349754 0.000000 9.261525 9.612713 2.128139 6.851233 6.978307 4.624745 6.555055 4.099867 5.190329 5.136608 2.776599 4.245876 2.895975 5.990914 7.250935 6.624712 8.745978 1.106491 6.125159 4.783515 2.402227 4.128148 7.232777 9.356397 6.370251 7.695158 6.595965 1.810734 0.000000 10.533247 10.481339 2.051687 6.824426 8.260402 4.479568 7.539126 4.434980 6.115207 5.724869 3.338204 5.389594 3.982442 5.755887 8.400837 6.031687 9.879291 1.099713 6.588238 6.085466 3.700916 3.682245 8.086451 10.536042 5.775906 7.130667 5.745299 1.805365 1.805258 0.000000 0.4971906 0.1562235 0.1272665 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= 207 207 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49240 LenC2= 8238 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1680.19451752391 -1679.83580583275 0.358711691152 -1680.37797303788 -0.542167205126 -1680.42861991385 -0.050646875968 -1680.52265519945 -0.094035285603 -1680.53992264562 -0.017267446175 -1680.54246627253 -0.002543626910 -1680.54281424019 -0.000347967654 -1680.54283106474 -0.000016824551 -1680.54300812691 -0.000177062168 -1680.54300819695 -0.000000070037 -1680.54300847571 -0.000000278764 -1680.54300862825 -0.000000152545 -1680.54300864980 -0.000000021541 -1680.54300865276 -0.000000002960 -1680.54300865287 -0.000000000109 -1680.54300865291 -0.000000000041 -1680.54300865291 -0.000000000004 -1680.54300865 18 1.675422793969e+03 -6.967137401366e+03 2.109439815838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41402083e+00 -4.94353232e-01 -2.57254394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.041149179 -0.024121994 -0.002645826 0.008316480 0.043548407 0.029098044 0.008280348 0.004647380 0.000315492 -0.055387841 0.046473588 -0.006657084 -0.010461418 -0.071463681 0.002996697 -0.002618114 -0.001776776 0.000064323 0.000847833 -0.005528298 0.000730730 0.011380659 -0.000938873 0.000585990 -0.009873782 0.012148544 -0.002294657 -0.012862368 0.010205679 -0.001132021 0.005972306 0.017093214 -0.001040448 -0.011151201 -0.015860460 0.000493500 -0.001479917 -0.004278198 0.000478425 0.044967698 -0.051782392 0.006438966 0.024908649 0.066418772 -0.006985367 0.013050591 0.013627558 -0.000264662 0.018187293 -0.004466662 -0.034012842 0.012384258 0.006052544 -0.000382211 0.001283113 -0.004237815 0.000170755 0.003164852 0.003963263 -0.000185208 0.000790005 -0.003579785 0.000303275 -0.002864708 0.001191142 -0.000397975 -0.003183723 -0.002402705 0.000841896 0.000627758 -0.004123955 0.011021889 0.001254931 -0.003581695 0.003883983 -0.002673888 -0.001721073 -0.000024054 0.001678875 -0.004155192 -0.003149958 -0.002110469 -0.006862767 -0.004243270 -0.002764890 -0.005820307 0.005193105 0.001485851 -0.008667462 0.000798514 0.071463681 0.018101888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1680.57252134601 -1680.57253522174 -0.000013875731 -1680.57253515983 0.000000061908 -1680.57253530312 -0.000000143290 -1680.57253534753 -0.000000044411 -1680.57253535353 -0.000000006002 -1680.57253535368 -0.000000000146 -1680.57253535365 0.000000000030 -1680.57253535368 -0.000000000031 -1680.57253535 9 1.674469637576e+03 -6.935970654986e+03 2.094258868095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74386 1.22398 0.97461 1.01158 1.09177 0.92024 1.80191 1.80163 1.78313 0.22767 0.22748 0.22924 0.90954 0.90822 0.66947 0.94655 0.93454 0.56008 0.74386 1.22399 0.97458 1.01158 1.08946 0.92220 1.80229 1.78766 1.79685 0.22753 0.22880 0.22800 0.91500 0.72772 0.84573 0.96247 0.67186 0.83693 1.13228 0.85945 0.93717 0.90479 1.07391 1.04774 1.31918 0.30530 0.24227 0.48969 1.13252 0.85921 0.97255 0.86400 1.15530 1.20706 1.01635 0.30586 0.36386 0.38989 1.13255 0.85915 0.97688 0.86675 1.29796 1.03793 1.03132 0.42913 0.22141 0.38404 1.15912 0.83113 0.82320 0.74400 0.98845 0.98309 1.15712 0.18818 0.08897 0.47666 1.15913 0.83112 0.82556 0.74012 0.97331 1.00547 1.14658 0.08629 0.18929 0.45926 1.17432 0.81402 0.76054 0.31388 0.87457 0.88606 0.83360 -0.11559 -0.11129 0.20359 1.17435 0.81405 0.76185 0.31202 0.82287 0.93198 0.82789 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.034506 0.003502 -0.311775 -0.266596 -0.237109 -0.439920 -0.416125 0.366317 0.582284 -0.603241 0.129786 -0.400174 -0.301512 0.214626 0.339505 -0.795939 -0.723682 -0.527313 0.313385 0.305095 0.244178 0.350155 0.335685 0.357148 0.239156 0.266943 0.237891 0.229771 0.229995 0.243457 0.00000 2.31701558e+00 -1.19418365e+00 -1.13454793e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8893 -3.0353 -0.0288 6.6255 -103.0127 -118.7890 -122.0700 -9.6696 4.7066 -1.1639 11.6112 -4.1651 -7.4461 -9.6696 4.7066 -1.1639 269.0513 -199.9368 -33.0321 103.9192 -40.7198 -18.7038 48.4613 -38.8583 -6.3538 0.5612 -7112.7193 -2461.7815 -433.9564 468.5127 64.8287 245.1200 11.6555 -81.2690 37.0310 -1601.0530 -1342.4965 -491.2482 8.7717 -13.3396 136.7612 0 -1680.5725354 3.992E-9 1.411E-5 8.6326384,-3.0966625,-5.5359759,-7.189131,3.4992452,-0.8653437 C01 [X(C11H12Cl2N2O3)] 2.3170156 -1.1941836 -0.0113455 @ -0.000003110 0.000004028 -0.000001676 0.000005134 0.000002686 0.000000775 -0.000008201 0.000008134 -0.000004876 0.000042483 -0.000031246 0.000018909 -0.000004725 -0.000040838 -0.000007197 0.000003760 -0.000036073 -0.000014676 -0.000019146 -0.000003980 -0.000014019 -0.000000279 0.000013297 0.000003848 0.000004146 -0.000008828 0.000007302 0.000002401 0.000001753 -0.000001166 0.000005653 -0.000013820 0.000008626 -0.000013972 0.000005597 -0.000011450 0.000006056 0.000003782 -0.000001512 -0.000038093 0.000061533 0.000003350 0.000024662 0.000051771 0.000009500 0.000003622 -0.000011190 -0.000011354 -0.000004397 0.000005987 -0.000002435 -0.000002304 -0.000006211 -0.000000392 -0.000003258 -0.000004500 0.000001002 -0.000001089 0.000000886 0.000003197 -0.000002204 -0.000001862 -0.000002551 -0.000000432 0.000002595 0.000000741 0.000004727 -0.000000336 -0.000001002 0.000003333 0.000004505 -0.000000724 -0.000007971 0.000004290 0.000011061 0.000006328 0.000000142 -0.000001830 0.000006498 -0.000009135 0.000010339 -0.000002486 -0.000001617 -0.000002493 -0.000004682 -0.000000974 0.000000482 -0.000002453 -0.000000376 0.000000220 279.03529999999984 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000267869 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.03529999999984 0 1 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9174.inp" -scrdir="/scratch/" chk=000267869-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 000267869 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000034 0.072336 0.014456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.6695850900 220 504 220 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.03529999999984 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075849 0.000000 8.724608 8.536127 0.000000 7.338257 6.342662 4.937443 0.000000 3.502678 3.948761 6.703347 7.103931 0.000000 7.925238 7.317008 2.632665 2.344896 6.777479 0.000000 3.441959 3.085929 5.644679 4.821181 2.363033 4.918297 0.000000 6.850679 6.398761 2.383949 2.966946 5.407578 1.415945 3.720364 0.000000 4.690739 4.434919 4.222350 4.275849 3.012891 3.777791 1.426544 2.449058 0.000000 5.555168 5.007978 3.687289 2.905420 4.404555 2.500159 2.418166 1.408988 1.419943 0.000000 7.354991 7.168961 1.409986 4.373314 5.352392 2.417489 4.241737 1.430995 2.816725 2.450185 0.000000 5.402329 5.485684 3.776059 5.345896 2.929289 4.260767 2.496031 2.847703 1.415333 2.465292 2.448429 0.000000 6.727117 6.778140 2.504053 5.371621 4.291685 3.718028 3.767596 2.460955 2.438225 2.829596 1.405814 1.413098 0.000000 8.121616 7.288944 4.006991 1.267417 7.476472 1.395131 5.353653 2.527806 4.491002 3.075969 3.759862 5.283551 4.975093 0.000000 2.797800 2.865941 6.639986 6.185817 1.268970 6.224307 1.374154 4.953123 2.517197 3.737475 5.234174 3.042773 4.450907 6.722193 0.000000 9.592826 8.735951 4.661183 2.457275 8.980921 2.450012 6.880986 3.826060 5.980221 4.577108 4.826058 6.663634 6.162965 1.527824 8.248576 0.000000 1.875624 1.885571 8.058051 6.867774 2.400765 7.338631 2.466693 6.184005 3.848424 4.849588 6.648239 4.560031 5.959295 7.614021 1.535644 9.131597 0.000000 9.525803 9.523990 1.464710 6.399790 7.172394 4.095940 6.550960 3.732039 5.138228 4.906737 2.459463 4.323596 2.911046 5.462762 7.352586 6.013928 8.846502 0.000000 5.464594 4.641216 4.536902 2.177607 4.928349 2.735180 2.653519 2.153327 2.203074 1.093721 3.432877 3.465596 3.923082 2.773860 4.024905 4.292962 4.840435 5.852952 0.000000 5.157084 5.486816 4.678783 6.356154 2.218047 5.351365 2.748778 3.938370 2.177585 3.451611 3.439353 1.090714 2.182786 6.358892 2.764487 7.751777 4.279450 4.989529 4.368345 0.000000 7.415780 7.628620 2.790446 6.409178 4.715482 4.593267 4.653618 3.456613 3.424306 3.923203 2.176741 2.163806 1.093651 5.917360 5.125807 6.996662 6.658076 2.606494 5.016727 2.498464 0.000000 8.793863 8.273045 2.116789 3.238553 7.435852 1.025054 5.753146 2.054790 4.503262 3.362337 2.484580 4.721591 3.888336 2.085279 7.006667 2.544975 8.205917 3.500814 3.734517 5.790845 4.578049 0.000000 3.379772 2.566552 6.104756 4.339076 3.230133 4.923112 1.026100 3.934551 2.089353 2.528161 4.748346 3.382811 4.527530 5.084912 2.045002 6.597362 2.539097 7.160730 2.313579 3.757632 5.494443 5.856130 0.000000 2.426058 2.440773 8.797900 7.883199 2.536775 8.263046 3.358133 7.055886 4.656620 5.766381 7.393543 5.157617 6.568378 8.600418 2.172892 10.121999 1.095468 9.476295 5.833113 4.681519 7.150219 9.096712 3.555935 0.000000 9.932712 9.389449 4.605093 3.176181 9.363817 2.760854 7.339190 4.123075 6.363473 5.007187 4.949499 6.927843 6.309319 2.185541 8.691022 1.105727 9.624777 5.863609 4.838756 8.010838 7.064239 2.606218 7.123008 10.632750 0.000000 9.840331 8.851265 5.727642 2.565704 9.542595 3.367271 7.328410 4.654748 6.595707 5.175866 5.782995 7.431974 7.070739 2.148457 8.701172 1.099237 9.432845 7.100365 4.677230 8.506296 7.959616 3.612830 6.901253 10.445078 1.793068 0.000000 10.275172 9.233324 4.582033 3.187408 9.346645 2.750323 7.347171 4.115914 6.364225 5.008773 4.935190 6.922313 6.297373 2.187095 8.690526 1.105702 9.647808 5.837719 4.846831 8.004661 7.048849 2.584414 7.135485 10.586414 1.789374 1.793494 0.000000 9.617710 9.441206 2.128009 6.848635 6.949313 4.623991 6.554728 4.098288 5.187938 5.134525 2.775053 4.242911 2.893256 5.989635 7.240696 6.625422 8.757755 1.106504 6.123143 4.778660 2.398845 4.128694 7.232703 9.289494 6.623569 7.691805 6.349754 0.000000 9.261525 9.612712 2.128139 6.851233 6.978306 4.624745 6.555055 4.099866 5.190329 5.136608 2.776599 4.245875 2.895975 5.990913 7.250934 6.624711 8.745978 1.106491 6.125159 4.783514 2.402227 4.128148 7.232777 9.356396 6.370251 7.695157 6.595965 1.810734 0.000000 10.533247 10.481339 2.051688 6.824426 8.260402 4.479568 7.539126 4.434980 6.115208 5.724870 3.338205 5.389594 3.982442 5.755887 8.400837 6.031686 9.879292 1.099713 6.588238 6.085466 3.700916 3.682244 8.086452 10.536042 5.775905 7.130666 5.745299 1.805366 1.805259 0.000000 C11H12Cl2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.03529999999984 AuxInfo=1/0/N:16,18,12,13,10,14,9,8,11,17,15,1,2,6,7,4,5,3/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,16.1,17.1/rA:30ClClOO1O1NNC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s3s8;s9;s11s12;s4s6;s5s7;s14;s1s2s15;s3;s10;s12;s13;s6;s7;s17;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4971906 0.1562235 0.1272665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49240 LenC2= 8238 LenP2D= 25858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1680.21899925897 -1678.83453419215 1.384465066815 -1679.92244847013 -1.087914277972 -1680.51652359169 -0.594075121564 -1680.50807363927 0.008449952421 -1680.54614505806 -0.038071418789 -1680.57120219978 -0.025057141720 -1680.57237258212 -0.001170382339 -1680.57248087744 -0.000108295326 -1680.57251541723 -0.000034539781 -1680.57251847748 -0.000003060257 -1680.57262017005 -0.000101692571 -1680.57262030849 -0.000000138437 -1680.57262032373 -0.000000015240 -1680.57262054631 -0.000000222573 -1680.57262057862 -0.000000032311 -1680.57262058054 -0.000000001921 -1680.57262058073 -0.000000000191 -1680.57262058070 0.000000000025 -1680.57262058073 -0.000000000026 -1680.57262058 20 1.674469219867e+03 -6.935969594459e+03 2.094258168921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.17D-14 1.08D-09 XBig12= 5.85D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.17D-14 1.08D-09 XBig12= 2.25D+02 3.99D+00. 90 vectors produced by pass 2 Test12= 1.17D-14 1.08D-09 XBig12= 7.56D-01 7.78D-02. 90 vectors produced by pass 3 Test12= 1.17D-14 1.08D-09 XBig12= 9.23D-04 3.66D-03. 73 vectors produced by pass 4 Test12= 1.17D-14 1.08D-09 XBig12= 4.00D-07 6.27D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.08D-09 XBig12= 4.32D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.08D-09 XBig12= 8.01D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.584 0.805 191.725 -0.033 -1.694 99.472 429.094 7.661 394.718 1.862 -3.170 169.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839S Fri Mar 2 02:51:48 2018 -100.72181 -100.71640 -18.81695 -18.76434 -18.74562 -14.06254 -14.04746 -10.03297 -10.03133 -10.01571 -9.97912 -9.97024 -9.96685 -9.96399 -9.92163 -9.91515 -9.91230 -9.91022 -9.20043 -9.19491 -7.02630 -7.02130 -7.01251 -7.01239 -7.00698 -7.00636 -0.99113 -0.97693 -0.95819 -0.88583 -0.86996 -0.82421 -0.78330 -0.75758 -0.71356 -0.70252 -0.67317 -0.66241 -0.63474 -0.59895 -0.58314 -0.55046 -0.52722 -0.51547 -0.49209 -0.47284 -0.45046 -0.43510 -0.43310 -0.43209 -0.42638 -0.41772 -0.41360 -0.40533 -0.38936 -0.38241 -0.38008 -0.36795 -0.36692 -0.36409 -0.35257 -0.33962 -0.33125 -0.31192 -0.30732 -0.29988 -0.28970 -0.27965 -0.27900 -0.27280 -0.25954 -0.22956 -0.21671 -0.21184 -0.19002 -0.09122 -0.07174 -0.06005 -0.03357 -0.01139 0.01461 0.02214 0.05882 0.07073 0.07523 0.08329 0.09615 0.10395 0.10575 0.13040 0.13634 0.14150 0.14929 0.15200 0.15763 0.16204 0.17120 0.17380 0.17897 0.18968 0.19777 0.21355 0.22112 0.23134 0.24541 0.25444 0.25628 0.25901 0.26348 0.27449 0.28228 0.28629 0.28914 0.29051 0.29971 0.30723 0.32015 0.32747 0.33664 0.34982 0.35600 0.35855 0.36176 0.36459 0.38150 0.38883 0.39586 0.40977 0.41366 0.42059 0.43869 0.44842 0.46514 0.48254 0.49024 0.49785 0.50980 0.52242 0.53369 0.55315 0.57157 0.58137 0.59537 0.60341 0.60726 0.61903 0.64768 0.65942 0.66281 0.67840 0.69599 0.70479 0.71159 0.73431 0.74429 0.76078 0.77319 0.77711 0.78749 0.79975 0.80345 0.82606 0.83507 0.85403 0.90370 0.90734 0.92539 0.93486 0.95608 0.96087 0.98256 1.01054 1.02680 1.03003 1.04206 1.04513 1.06788 1.07041 1.10042 1.11744 1.15311 1.16315 1.17559 1.19480 1.22958 1.26243 1.31098 1.35516 1.38272 1.44165 1.50719 1.66552 1.67353 1.77953 5.85666 5.87923 5.88130 5.89024 5.89338 5.90979 8.62179 8.68214 22.27101 22.38323 22.40604 22.49601 22.53406 22.56000 22.58315 22.60514 22.66245 22.71139 22.77498 31.47803 31.49507 41.52467 41.53492 41.53990 217.49816 217.55511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H 0.034487 0.003490 -0.311809 -0.266553 -0.237028 -0.439828 -0.416024 0.366181 0.581908 -0.603234 0.130014 -0.399878 -0.301552 0.214488 0.339318 -0.795953 -0.723629 -0.527202 0.313410 0.305098 0.244196 0.350145 0.335672 0.357128 0.239158 0.266947 0.237904 0.229755 0.229963 0.243430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O N N C C C C C C C C C C C 0.034487 0.003490 -0.311809 -0.266553 -0.237028 -0.089683 -0.080352 0.366181 0.581908 -0.289823 0.130014 -0.094781 -0.057357 0.214488 0.339318 -0.051945 -0.366502 0.175945 0.00000 2.46147464e+00 -8.52007154e-01 -1.00062267e-01 2.54584048e+02 8.05494609e-01 1.91725054e+02 -3.34482472e-02 -1.69442745e+00 9.94717981e+01 -81.5283 -2.3662 -0.0024 -0.0018 -0.0017 6.4081 9.7718 21.4283 35.6445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -81.5259 21.0592 35.6378 58.0703 65.3584 71.4107 94.4548 97.9704 128.3040 141.9073 149.8539 197.7965 218.8767 239.7766 246.0314 271.1359 279.1180 315.3692 348.3827 390.2728 392.2631 441.6505 457.9666 503.3997 557.4501 572.9934 583.5149 625.1311 629.2439 651.8500 691.1529 711.4231 721.8083 740.7101 749.6297 756.3539 811.6652 820.4365 903.4803 925.8088 936.3352 954.6403 973.0443 993.0806 1014.5873 1032.1873 1116.7444 1125.4215 1151.1024 1180.3862 1183.8225 1203.7964 1209.7239 1228.1486 1250.5697 1261.8176 1313.0599 1376.2213 1392.0574 1424.2495 1439.8585 1447.8981 1466.3832 1466.9450 1470.6807 1485.0637 1520.5507 1542.8663 1610.9684 1614.1671 1623.0128 1627.5614 2969.3437 2989.4746 3061.0182 3074.6402 3129.5387 3136.9729 3158.8639 3163.0531 3163.7025 3200.6058 3484.1321 3500.9747 1.0374 13.3646 8.0759 6.1825 8.5901 4.9621 4.4633 3.9038 5.7887 6.5985 5.2940 3.4105 5.0407 1.5310 11.2941 5.2825 4.8049 4.3894 5.4431 9.7007 6.0528 7.2512 3.1385 4.3730 5.0011 3.2171 6.8536 6.4130 3.1732 5.5546 3.6968 1.5139 1.3398 7.1593 2.8955 5.6338 5.5816 1.4211 5.0254 1.4822 5.8892 1.3254 2.2835 6.2108 2.3778 1.6668 1.2566 2.3041 1.4353 1.4366 1.2861 1.5594 1.7972 1.8224 2.4560 1.8615 2.3935 1.2381 6.4345 2.2415 1.5280 1.2411 1.0498 1.0471 1.2596 1.5065 2.5970 2.0806 6.7360 6.5995 5.0521 6.2374 1.0323 1.0382 1.1046 1.0983 1.1004 1.0982 1.0932 1.0900 1.0895 1.0950 1.0767 1.0765 0.0041 0.0035 0.0060 0.0123 0.0216 0.0149 0.0235 0.0221 0.0561 0.0783 0.0700 0.0786 0.1423 0.0519 0.4028 0.2288 0.2206 0.2572 0.3892 0.8705 0.5487 0.8333 0.3878 0.6529 0.9156 0.6223 1.3749 1.4766 0.7403 1.3906 1.0405 0.4514 0.4113 2.3143 0.9587 1.8989 2.1665 0.5636 2.4169 0.7485 3.0421 0.7117 1.2738 3.6088 1.4421 1.0463 0.9234 1.7194 1.1205 1.1793 1.0620 1.3314 1.5496 1.6196 2.2630 1.7463 2.4313 1.3816 7.3465 2.6789 1.8665 1.5329 1.3300 1.3276 1.6051 1.9575 3.5377 2.9181 10.2997 10.1311 7.8410 9.7348 5.3627 5.4665 6.0977 6.1171 6.3501 6.3673 6.4270 6.4251 6.4251 6.6090 7.7009 7.7739 0.2034 0.0895 3.1328 0.4080 1.2518 1.5379 20.0063 1.6014 3.3124 6.3339 1.6744 1.2680 0.6563 0.6596 1.7498 3.6694 2.0033 0.7471 0.3115 2.2140 2.9896 57.6394 10.8086 24.3215 10.5415 4.2457 62.2810 16.7447 11.8804 1.8860 60.2719 110.1320 56.0713 43.6439 3.2124 20.5069 10.6317 55.9821 2.2431 59.0640 10.2347 3.1428 2.1767 61.6321 41.4062 8.5276 0.1228 78.5178 2.8889 12.9265 5.7739 21.9473 57.8609 28.8368 62.1855 121.1829 11.9971 52.7016 33.7485 259.0093 86.0293 47.2200 20.8546 13.4724 109.6500 52.9486 528.8330 119.6885 209.6508 200.3234 32.0262 72.2748 69.2369 8.0203 39.6772 14.6434 20.2100 7.1379 10.7891 13.5842 0.5455 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