Gaussian 09 GINC-KIMIK2064 CBGUSER 000126441 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.58959999999985 0 1 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28052.inp" -scrdir="/scratch/" chk=000126441.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126441 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 12 12 13 13 15 15 16 16 17 11 14 10 14 20 11 14 23 10 26 27 8 9 18 19 10 11 12 13 15 21 16 22 17 24 17 25 1.721 1.2292 1.2315 1.3822 1.3811 1.0159 1.3823 1.3873 1.016 1.3712 1.0106 1.0121 1.5042 1.5012 1.0957 1.0985 1.3533 1.5004 1.39 1.3901 1.3949 1.0852 1.3948 1.0863 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 11 11 14 10 10 26 8 8 8 9 9 18 7 7 10 7 7 12 4 4 6 2 2 5 9 9 15 9 9 16 3 3 4 12 12 17 13 13 17 1 1 15 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 14 20 20 14 23 23 26 27 27 9 18 19 18 19 19 10 11 11 12 13 13 6 8 8 5 8 8 15 21 21 16 22 22 4 5 5 17 24 24 17 25 25 15 16 16 125.5386 116.4353 118.0261 125.6196 117.2187 117.1617 121.412 118.7573 119.7848 112.2677 112.225 108.7587 108.0501 110.6889 104.5912 125.8456 114.5333 119.6211 119.6597 119.64 120.7003 117.366 119.1587 123.4754 122.9866 121.5294 115.484 119.6455 122.182 118.1622 119.6447 121.0795 119.2758 122.7791 122.6429 114.578 120.0107 119.207 120.7818 120.0085 119.1903 120.8013 120.0033 120.0063 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 14 14 20 20 10 10 20 20 14 14 23 23 11 11 23 23 26 26 27 27 9 9 18 18 19 19 8 8 18 18 19 19 7 7 11 11 7 7 10 10 7 7 13 13 7 7 12 12 9 9 21 21 9 9 22 22 12 12 24 24 13 13 25 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 6 8 3 5 3 5 2 8 2 8 3 4 3 4 4 8 4 8 10 11 10 11 10 11 12 13 12 13 12 13 4 6 4 6 2 5 2 5 15 21 15 21 16 22 16 22 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 15 -179.9239 0.049 0.0134 179.9863 179.9088 -0.0378 -0.0275 -179.9742 -179.8772 0.0769 0.0762 -179.9697 -179.9768 -0.0301 0.0698 -179.9835 177.9421 -2.0295 0.4142 -179.5575 105.0019 -74.9905 -16.9361 163.0715 -132.1613 47.8463 -45.0029 135.0693 79.2831 -100.6448 -166.7445 13.3276 -179.9874 -0.0163 0.0046 179.9757 -0.1145 179.9307 179.8927 -0.0621 -179.9338 -1.1228 -0.0068 178.8043 179.9409 0.0176 0.0138 -179.9095 -0.0028 179.7384 -178.8614 0.8798 -0.0113 -179.9731 179.9134 -0.0484 179.9473 0.0052 0.2102 -179.7318 -179.9402 0.0018 0.021 179.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7096 LenP2D= 23728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00332 0.00649 0.01372 0.01412 0.01654 0.01702 0.01882 0.01892 0.01925 0.02006 0.02155 0.02158 0.02161 0.02176 0.02193 0.02210 0.02264 0.02314 0.02494 0.04292 0.04594 0.05061 0.06574 0.10634 0.13780 0.14451 0.15713 0.15853 0.15987 0.16005 0.16006 0.16070 0.16307 0.19429 0.21887 0.22310 0.22650 0.23420 0.23699 0.24176 0.24427 0.24987 0.25035 0.25161 0.26320 0.27638 0.31075 0.32600 0.33649 0.34124 0.34765 0.35159 0.35211 0.35372 0.35794 0.36311 0.41732 0.42349 0.43329 0.44403 0.44986 0.44999 0.45154 0.45772 0.46050 0.46764 0.47201 0.47328 0.48559 0.49155 0.51991 0.56375 0.89513 0.90984 RFO step: Lambda=-1.00502848D-07. 1 2 3 0.00201033 0.00000172 0.00000000 0.00000341 0.00000324 0.00000324 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44814 2.40169 2.38226 2.64783 2.66977 1.93134 2.71237 2.63031 1.93479 2.60932 1.92634 1.92181 2.86900 2.89017 2.09611 2.09317 2.63945 2.74835 2.68360 2.68067 2.66627 2.07101 2.67507 2.07387 2.66450 2.06737 2.65765 2.06713 2.17268 2.11895 1.99134 2.21821 2.02940 2.03557 2.07393 2.13268 2.06183 2.01511 1.92717 1.84532 1.90211 1.91086 1.85619 2.13853 2.06116 2.08246 2.10748 2.11020 2.06531 2.02718 2.10127 2.15472 2.07396 2.19333 2.01588 2.11530 2.08249 2.08539 2.11809 2.08865 2.07623 2.12545 2.18194 1.97577 2.07424 2.10885 2.10009 2.06977 2.11006 2.10335 2.07931 2.08022 2.12365 3.13458 -0.00175 -0.03061 3.11624 -3.13832 0.00997 0.02535 -3.10956 -3.14135 -0.00423 -0.00331 3.13381 -3.14140 -0.00675 0.00375 3.13840 2.93911 -0.20792 -0.01531 3.12085 1.02371 -2.16690 -1.14345 1.94913 3.13886 -0.05174 0.87340 -2.28943 3.05360 -0.10924 -1.20595 1.91440 3.08165 -0.05429 -0.01036 3.13689 0.05541 -3.08136 -3.13357 0.01284 3.11896 -0.01772 -0.00192 -3.13860 -3.11989 -0.00094 0.00096 3.11991 0.00324 -3.13336 3.13992 0.00332 -0.00135 3.13594 -3.12046 0.01683 3.13929 -0.00366 -0.00726 3.13296 -3.14024 0.00272 0.00564 -3.13458 0.00005 -0.00002 0.00000 0.00004 -0.00007 0.00000 -0.00010 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 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 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00003 -0.00007 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00010 0.00005 -0.00005 0.00001 -0.00002 0.00000 -0.00006 0.00006 0.00004 -0.00001 -0.00007 -0.00002 -0.00008 -0.00001 0.00006 -0.00001 0.00002 -0.00011 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00015 -0.00003 0.00035 -0.00005 0.00000 0.00004 -0.00026 -0.00013 -0.00007 0.00005 0.00002 0.00013 -0.00012 -0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00009 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00008 -0.00010 0.00006 -0.00005 -0.00001 -0.00036 -0.00015 0.00008 0.00030 0.00033 0.00016 -0.00008 -0.00024 0.00032 0.00020 0.00005 -0.00007 -0.00037 -0.00020 -0.00010 0.00007 -0.00036 -0.00058 0.00033 0.00011 -0.00036 -0.00047 -0.00064 -0.00075 -0.00046 -0.00058 -0.00163 -0.00187 -0.00140 -0.00164 -0.00168 -0.00191 0.00002 0.00025 0.00013 0.00037 -0.00017 -0.00004 -0.00028 -0.00015 -0.00041 -0.00034 -0.00017 -0.00011 0.00042 0.00075 0.00019 0.00052 -0.00003 0.00008 -0.00010 0.00001 0.00000 -0.00016 -0.00032 -0.00048 0.00038 0.00023 0.00027 0.00012 -0.00037 -0.00022 -0.00021 -0.00006 0.00007 -0.00004 -0.00001 0.00006 -0.00009 0.00001 -0.00016 0.00004 0.00001 0.00002 0.00002 0.00006 -0.00001 -0.00011 0.00011 0.00006 -0.00004 0.00013 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00010 -0.00006 0.00016 0.00003 0.00006 0.00001 0.00000 -0.00029 0.00008 -0.00003 -0.00007 0.00002 -0.00006 0.00003 -0.00008 0.00004 0.00005 0.00006 -0.00009 0.00004 -0.00004 0.00014 -0.00010 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00063 -0.00079 0.00019 0.00003 0.00048 0.00053 -0.00029 -0.00024 -0.00007 0.00021 -0.00037 -0.00009 -0.00020 -0.00025 0.00010 0.00005 0.00047 0.00063 0.00167 0.00183 -0.00012 -0.00057 -0.00027 -0.00073 0.00003 -0.00043 -0.00027 -0.00044 -0.00011 -0.00028 -0.00046 -0.00063 0.00023 0.00007 0.00070 0.00053 0.00033 0.00002 -0.00011 -0.00042 -0.00008 -0.00012 0.00008 0.00004 0.00015 0.00006 -0.00001 -0.00010 -0.00001 -0.00038 0.00003 -0.00034 -0.00013 0.00023 -0.00004 0.00032 -0.00047 -0.00015 -0.00010 0.00022 0.00054 0.00022 0.00018 -0.00014 0.00001 -0.00004 -0.00001 0.00009 -0.00016 0.00001 -0.00020 0.00005 0.00000 0.00005 0.00000 0.00006 -0.00010 -0.00006 0.00007 0.00007 -0.00006 0.00013 -0.00003 0.00003 0.00007 -0.00004 -0.00008 -0.00003 -0.00007 -0.00001 0.00005 0.00000 0.00001 -0.00006 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00023 -0.00007 0.00050 -0.00002 0.00006 0.00005 -0.00026 -0.00042 0.00001 0.00002 -0.00005 0.00015 -0.00018 0.00002 -0.00011 0.00000 0.00011 0.00009 -0.00012 0.00003 -0.00001 0.00014 -0.00013 -0.00001 -0.00007 0.00008 0.00006 -0.00007 0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00011 -0.00011 0.00005 -0.00007 0.00003 -0.00099 -0.00093 0.00026 0.00033 0.00080 0.00069 -0.00037 -0.00048 0.00025 0.00041 -0.00032 -0.00016 -0.00056 -0.00045 0.00001 0.00012 0.00011 0.00005 0.00201 0.00194 -0.00047 -0.00104 -0.00091 -0.00148 -0.00044 -0.00101 -0.00190 -0.00231 -0.00151 -0.00192 -0.00213 -0.00254 0.00026 0.00033 0.00083 0.00090 0.00016 -0.00002 -0.00039 -0.00057 -0.00049 -0.00046 -0.00009 -0.00006 0.00058 0.00081 0.00018 0.00041 -0.00004 -0.00030 -0.00007 -0.00032 -0.00013 0.00007 -0.00037 -0.00016 -0.00008 0.00009 0.00017 0.00034 0.00017 0.00000 -0.00003 -0.00021 3.44815 2.40165 2.38225 2.64793 2.66961 1.93135 2.71217 2.63035 1.93479 2.60937 1.92635 1.92187 2.86890 2.89010 2.09618 2.09324 2.63939 2.74848 2.68357 2.68071 2.66634 2.07098 2.67499 2.07384 2.66442 2.06736 2.65770 2.06713 2.17269 2.11890 1.99141 2.21822 2.02939 2.03557 2.07393 2.13245 2.06176 2.01561 1.92714 1.84539 1.90216 1.91061 1.85576 2.13854 2.06119 2.08241 2.10763 2.11003 2.06533 2.02708 2.10126 2.15483 2.07405 2.19322 2.01591 2.11528 2.08263 2.08526 2.11807 2.08859 2.07631 2.12552 2.18187 1.97578 2.07422 2.10881 2.10014 2.06977 2.11017 2.10324 2.07936 2.08014 2.12368 3.13359 -0.00268 -0.03035 3.11656 -3.13751 0.01066 0.02497 -3.11004 -3.14111 -0.00382 -0.00363 3.13365 3.14122 -0.00720 0.00376 3.13852 2.93922 -0.20787 -0.01330 3.12279 1.02324 -2.16794 -1.14436 1.94765 3.13842 -0.05275 0.87150 -2.29175 3.05209 -0.11116 -1.20809 1.91185 3.08190 -0.05397 -0.00953 3.13779 0.05557 -3.08137 -3.13396 0.01228 3.11847 -0.01819 -0.00201 -3.13867 -3.11932 -0.00013 0.00114 3.12032 0.00320 -3.13366 3.13985 0.00299 -0.00148 3.13601 -3.12082 0.01667 3.13921 -0.00358 -0.00709 3.13331 -3.14006 0.00272 0.00561 -3.13479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000018 0.008100 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.887632e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 12 12 13 13 15 15 16 16 17 11 14 10 14 20 11 14 23 10 26 27 8 9 18 19 10 11 12 13 15 21 16 22 17 24 17 25 1.8247 1.2709 1.2606 1.4012 1.4128 1.022 1.4353 1.3919 1.0238 1.3808 1.0194 1.017 1.5182 1.5294 1.1092 1.1077 1.3967 1.4544 1.4201 1.4186 1.4109 1.0959 1.4156 1.0974 1.41 1.094 1.4064 1.0939 -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 = -0.0001|-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 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 10 10 14 11 11 14 10 10 26 8 8 8 9 9 18 7 7 10 7 7 12 4 4 6 2 2 5 9 9 15 9 9 16 3 3 4 12 12 17 13 13 17 1 1 15 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 14 20 20 14 23 23 26 27 27 9 18 19 18 19 19 10 11 11 12 13 13 6 8 8 5 8 8 15 21 21 16 22 22 4 5 5 17 24 24 17 25 25 15 16 16 124.4855 121.407 114.0952 127.094 116.2762 116.6295 118.8274 122.1935 118.1344 115.4573 110.4187 105.7293 108.9827 109.4845 106.3517 122.5289 118.0959 119.3164 120.7499 120.9057 118.3336 116.149 120.3937 123.4566 118.8289 125.6688 115.5017 121.1975 119.3179 119.484 121.3575 119.671 118.959 121.7796 125.0161 113.2032 118.8454 120.8279 120.326 118.5892 120.8973 120.5131 119.1359 119.1877 121.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 20 20 10 10 20 20 14 14 23 23 11 11 23 23 26 26 27 27 9 9 18 18 19 19 8 8 18 18 19 19 7 7 11 11 7 7 10 10 7 7 13 13 7 7 12 12 9 9 21 21 9 9 22 22 12 12 24 24 13 13 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 6 8 3 5 3 5 2 8 2 8 3 4 3 4 4 8 4 8 10 11 10 11 10 11 12 13 12 13 12 13 4 6 4 6 2 5 2 5 15 21 15 21 16 22 16 22 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 179.5984 -0.1004 -1.7541 178.5472 -179.8123 0.5711 1.4522 -178.1644 -179.9863 -0.2425 -0.1896 179.5543 180.011 -0.3869 0.2148 179.8169 168.3985 -11.913 -0.877 178.8116 58.6542 -124.154 -65.5149 111.6769 179.8436 -2.9646 50.0423 -131.1749 174.9584 -6.2589 -69.096 109.6868 176.5653 -3.1106 -0.5936 179.7306 3.175 -176.5487 -179.5403 0.7359 178.7034 -1.0154 -0.11 -179.8288 -178.7566 -0.0539 0.0549 178.7576 0.1857 -179.5284 179.9041 0.19 -0.0772 179.6762 -178.789 0.9644 179.8683 -0.2099 -0.4161 179.5056 -179.9222 0.1561 0.3234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58959999999985 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598279 0.000000 9.561128 4.594676 0.000000 8.352944 3.999168 2.294701 0.000000 7.890670 2.296010 2.298803 2.329386 0.000000 7.749602 4.779019 4.644718 2.352233 4.132161 0.000000 6.002234 2.786244 5.575943 3.786892 3.773711 2.991398 0.000000 6.718961 2.385561 4.076026 2.358883 2.438539 2.399716 1.504164 0.000000 4.501032 3.153690 6.277667 4.630483 4.414103 3.869732 1.501203 2.495483 0.000000 7.491137 3.585292 3.577064 1.382155 2.764906 1.371226 2.545164 1.353264 3.483294 0.000000 6.942108 1.229188 3.581735 2.769983 1.382269 3.757967 2.527415 1.500382 3.174803 2.467708 0.000000 4.000140 3.894857 6.157620 4.524523 4.621683 3.782494 2.500148 2.937861 1.389967 3.525994 3.660088 0.000000 4.000165 3.557834 7.380095 5.903659 5.324719 5.205049 2.500031 3.659103 1.390123 4.790404 4.010149 2.416079 0.000000 8.594213 3.582896 1.231502 1.381090 1.387348 3.661775 4.344456 2.844857 5.085275 2.456999 2.463560 5.057248 6.203583 0.000000 2.703317 4.812807 7.184456 5.747517 5.674528 5.085751 3.781879 4.275098 2.407451 4.863012 4.774032 1.394903 2.789706 6.167254 0.000000 2.703442 4.544285 8.256066 6.885743 6.260261 6.216804 3.781764 4.799308 2.407520 5.844876 5.047288 2.789734 1.394839 7.137301 2.415846 0.000000 1.720979 5.089625 8.169438 6.819491 6.412193 6.167354 4.281256 5.047617 2.780054 5.874904 5.369501 2.416089 2.416095 7.121658 1.394806 1.394908 0.000000 6.425836 3.845128 6.131951 4.094681 4.587447 2.652007 1.095723 2.170236 2.115079 2.730082 3.464188 2.910282 3.066259 4.919433 4.179239 4.289304 4.736180 0.000000 6.472517 2.579782 5.977812 4.409862 3.998938 3.841736 1.098455 2.128800 2.150669 3.292213 2.681735 3.401860 2.595999 4.771200 4.550511 3.984190 4.781111 1.735983 0.000000 9.024304 5.015013 2.528979 1.015912 3.254288 2.483921 4.586864 3.254706 5.420617 2.047596 3.785838 5.181068 6.745590 2.063496 6.368743 7.695300 7.533146 4.719562 5.265564 0.000000 4.836911 4.187806 5.539578 3.799095 4.352300 3.030218 2.738274 2.728911 2.171774 2.894937 3.630378 1.085245 3.411421 4.495585 2.133649 3.874457 3.386676 2.993655 3.787486 4.321703 0.000000 4.849979 3.584325 7.743493 6.318681 5.584565 5.649339 2.719236 3.974365 2.161426 5.197473 4.215936 3.405387 1.086348 6.559140 3.875991 2.146559 3.395602 3.247979 2.361367 7.198114 4.320415 0.000000 8.270985 2.519414 2.518931 3.247849 1.015964 5.147617 4.577953 3.363121 5.104476 3.780863 2.056090 5.338905 5.849873 2.060048 6.261924 6.702727 6.886469 5.468322 4.664207 4.094383 5.165039 6.050508 0.000000 2.866227 5.606008 7.387556 6.032639 6.149812 5.426619 4.645318 4.929384 3.388058 5.291980 5.435550 2.146427 3.876642 6.476482 1.087016 3.406178 2.163089 4.972556 5.504111 6.532732 2.437590 4.962955 6.729839 0.000000 2.866736 5.188335 9.169912 7.877325 7.090463 7.230219 4.644976 5.725643 3.388028 6.838863 5.858065 3.876666 2.146183 8.059984 3.406286 1.087009 2.163380 5.137750 4.654197 8.716367 4.961442 2.456226 7.447146 4.313529 0.000000 7.352804 4.991839 5.574374 3.283956 4.783698 1.010646 2.696133 2.657994 3.495596 2.084758 4.144814 3.509284 4.752329 4.520895 4.782261 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217.77603 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70175 -18.75178 -18.73548 -14.07202 -14.05170 -14.04981 -10.05404 -10.01597 -10.00811 -9.95366 -9.91262 -9.91209 -9.91164 -9.90985 -9.90839 -9.90604 -9.90395 -9.18301 -7.00826 -6.99490 -6.99435 -1.00998 -0.97003 -0.93565 -0.87842 -0.85004 -0.82651 -0.78093 -0.74088 -0.69047 -0.68846 -0.64768 -0.61950 -0.61297 -0.56656 -0.55803 -0.53880 -0.51910 -0.51707 -0.49065 -0.46472 -0.44667 -0.44536 -0.43233 -0.41332 -0.38994 -0.38683 -0.38420 -0.37325 -0.37213 -0.36442 -0.35485 -0.35128 -0.34183 -0.31645 -0.31215 -0.28793 -0.26731 -0.26606 -0.24686 -0.24562 -0.23544 -0.21494 -0.20695 -0.19413 -0.04600 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1.529410 2.576857 0.000000 7.095588 3.654382 3.632468 1.401174 2.757355 1.380793 2.556633 1.396737 3.188605 0.000000 8.032319 1.270918 3.691448 2.818407 1.435326 3.754228 2.549486 1.454365 3.704724 2.460752 0.000000 4.108766 4.292549 6.558026 4.754522 4.993458 3.728307 2.564516 3.110731 1.420101 3.643507 3.957631 0.000000 4.109147 5.375348 7.664097 5.488569 6.156882 3.605982 2.565161 3.745529 1.418551 4.109310 4.993073 2.437446 0.000000 9.140847 3.644601 1.260637 1.412784 1.391899 3.697702 4.424639 2.908031 5.308544 2.490157 2.531288 5.411659 6.453696 0.000000 2.796925 5.662315 7.678681 5.852231 6.297841 4.599155 3.867562 4.465058 2.466405 4.792073 5.342415 1.410928 2.824507 6.599544 0.000000 2.794672 6.533370 8.654022 6.471463 7.267119 4.503111 3.873370 4.936970 2.471050 5.162178 6.160188 2.829476 1.415586 7.488896 2.459376 0.000000 1.824675 6.629470 8.638465 6.606630 7.303444 4.913855 4.356097 5.202792 2.826849 5.425342 6.280515 2.428652 2.426330 7.529337 1.409990 1.406366 0.000000 6.627372 3.611287 6.129943 4.205619 4.419751 3.072121 1.109214 2.170334 2.161734 2.916905 3.228101 3.461939 2.627119 4.899041 4.627380 4.040843 4.833511 0.000000 6.620313 2.370232 6.070052 4.534120 3.940478 4.039668 1.107660 2.107995 2.167054 3.411335 2.513519 2.925894 3.214309 4.829149 4.233543 4.444874 4.829096 1.774562 0.000000 8.499327 5.105692 2.497927 1.022022 3.248060 2.568866 4.672785 3.359372 5.198117 2.121396 3.839602 5.400344 6.023142 2.054128 6.354266 6.898995 7.025328 4.953846 5.460875 0.000000 4.968052 3.653124 5.916428 4.413606 4.297451 3.970463 2.762181 2.882412 2.177588 3.525356 3.369584 1.095934 3.431494 4.821412 2.171150 3.925403 3.422257 3.824238 2.921498 5.135209 0.000000 4.965462 5.660205 7.952529 5.748938 6.458106 3.782481 2.770671 4.018593 2.181273 4.358325 5.286572 3.435457 1.097446 6.741516 3.921771 2.170866 3.417906 2.369848 3.420633 6.265321 4.343124 0.000000 9.792649 2.509033 2.576840 3.270539 1.023849 5.157214 4.640258 3.361545 5.725116 3.781123 2.099897 5.749893 7.034754 2.064743 7.046662 8.142209 8.123757 5.236103 4.554356 4.090263 4.951632 7.342241 0.000000 2.923841 6.136918 7.969062 6.344807 6.690089 5.354769 4.747201 5.156609 3.459639 5.449560 5.858590 2.183943 3.918471 6.980034 1.094007 3.446637 2.177761 5.600302 5.019102 6.810671 2.511007 5.015670 7.358501 0.000000 2.924894 7.509492 9.570448 7.327647 8.242564 5.205408 4.752719 5.864735 3.463562 6.014109 7.134604 3.923330 2.188777 8.414720 3.448380 1.093879 2.176380 4.727391 5.329654 7.687242 5.019248 2.508803 9.137604 4.346066 0.000000 5.650497 5.045284 5.613302 3.283185 4.760690 1.019377 2.642429 2.664750 2.438129 2.074387 4.101023 3.201995 2.650774 4.540107 3.957311 3.525832 4.071527 2.674378 3.744972 3.572634 3.706410 2.846127 5.773404 4.831790 4.197117 0.000000 6.885493 5.741451 4.775122 2.571035 4.702521 1.016981 3.994027 3.369614 4.057120 2.106452 4.566837 4.543066 4.384496 3.983722 5.249209 5.114037 5.487720 4.024298 5.054309 2.357322 4.779608 4.527444 5.707813 5.929294 5.713728 1.746729 0.000000 0.9674796 0.1809707 0.1732437 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7046 LenP2D= 23439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 191 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1198.52364924088 -1197.95479299578 0.568856245103 -1198.73314687653 -0.778353880757 -1198.86643410765 -0.133287231118 -1198.93113420060 -0.064700092947 -1198.94837831426 -0.017244113667 -1198.95012159483 -0.001743280562 -1198.95032437496 -0.000202780135 -1198.95034933360 -0.000024958636 -1198.95035190759 -0.000002573998 -1198.95030086325 0.000051044341 -1198.95030095045 -0.000000087197 -1198.95030099239 -0.000000041938 -1198.95030119824 -0.000000205851 -1198.95030121955 -0.000000021313 -1198.95030122097 -0.000000001417 -1198.95030122105 -0.000000000076 -1198.95030122101 0.000000000033 -1198.95030122102 -0.000000000004 -1198.95030122 19 1.195371893633e+03 -5.317727590084e+03 1.673617430218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36150120e-01 2.55340358e+00 5.55292384e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.039735008 -0.007047151 -0.024776111 -0.026479567 -0.045798364 0.017480286 0.036679457 -0.007643394 -0.024434239 0.004262776 0.024586444 -0.002097667 0.009801825 -0.002818052 -0.006823240 0.010589835 0.011523102 -0.007661283 0.009835565 0.002459871 0.003821980 -0.009400019 -0.040376894 0.010723837 0.015233458 -0.000779380 0.012983670 -0.007983833 0.001454418 0.006210572 -0.005004617 0.063955986 0.005002604 -0.006023657 0.004714770 -0.009897879 -0.008384290 -0.003004220 0.002396902 -0.013499776 -0.006133111 0.008769467 0.000378541 0.006224092 -0.012543018 -0.010112310 -0.006962838 0.007854457 0.025781709 0.004012671 0.016405047 0.003401836 0.009861804 0.003210118 -0.001196988 -0.004675164 0.001601649 0.009489477 -0.004139481 -0.006365917 0.007296494 0.001466887 -0.000991140 0.002378399 -0.002661970 0.004705624 0.003617659 -0.005751410 -0.002671395 -0.002826281 0.001089118 -0.005563667 -0.005482372 -0.002840121 0.000030783 -0.001779471 0.000609627 0.001549400 -0.000838843 0.008672759 0.001079159 0.063955986 0.014707551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1198.97591131939 -1198.97594849556 -0.000037176171 -1198.97594812313 0.000000372423 -1198.97596637546 -0.000018252329 -1198.97596621630 0.000000159164 -1198.97596651247 -0.000000296170 -1198.97596666343 -0.000000150964 -1198.97596668922 -0.000000025786 -1198.97596668976 -0.000000000542 -1198.97596668990 -0.000000000142 -1198.97596668990 0.000000000004 -1198.97596668991 -0.000000000013 -1198.97596669 12 1.194223762598e+03 -5.260930828338e+03 1.645588498755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97457 1.01045 1.08780 0.92811 1.78805 1.80090 1.79857 0.22855 0.22787 0.22765 0.73523 0.89539 0.87002 0.68604 0.94486 0.88153 1.13252 0.85919 0.97205 0.86038 1.25118 1.04177 1.08346 0.44455 0.22712 0.39453 1.13253 0.85919 0.97452 0.85154 1.04010 1.28066 1.05911 0.26027 0.43179 0.36306 1.15910 0.83117 0.82339 0.73481 1.00278 0.99253 1.14437 0.13035 0.20931 0.40332 1.15919 0.83108 0.83124 0.72301 1.01651 0.98023 1.12414 0.19038 0.13604 0.40014 1.15902 0.83138 0.81426 0.75245 1.01186 0.95916 1.19097 0.26322 0.16957 0.50574 1.17419 0.81414 0.71444 0.74252 0.84560 0.96064 0.89713 0.06293 0.27185 0.19615 1.17417 0.81418 0.73378 0.38684 0.89266 0.86526 0.89630 0.00934 -0.12505 0.21362 1.17442 0.81398 0.75420 0.40952 0.87892 0.79540 0.90206 -0.06066 0.11299 -0.26927 1.17442 0.81403 0.77045 0.26158 0.81005 0.91976 0.80786 -0.02407 0.02250 0.12773 1.17453 0.81401 0.78680 0.24601 0.82763 0.89667 0.76887 0.12078 0.10545 0.16264 1.17439 0.81401 0.75236 0.56335 0.89616 0.80562 0.91004 0.13121 0.21999 0.08892 1.17438 0.81405 0.74913 0.56269 0.88299 0.80972 0.92324 0.10137 0.22545 0.22397 1.17445 0.81445 0.79265 0.12889 0.85370 0.84851 0.80475 0.07966 0.22709 0.13749 1.17439 0.81408 0.75372 0.53195 0.87686 0.80157 0.93681 -0.00027 0.14796 0.16704 1.17438 0.81409 0.75273 0.52429 0.90371 0.81854 0.89325 0.13834 0.21618 -0.03113 1.17451 0.81399 0.75012 0.65463 0.78420 0.84568 0.90095 0.01697 0.17707 0.00389 0.51031 0.25866 0.49998 0.21944 0.48756 0.17751 0.51266 0.23287 0.51481 0.23383 0.48226 0.15606 0.51116 0.23141 0.51152 0.23102 0.48295 0.15141 0.49264 0.19323 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H -0.053463 -0.266741 -0.252764 -0.431121 -0.391962 -0.657640 -0.679582 0.138901 0.488460 0.315714 0.096623 -0.356049 -0.466980 0.138372 -0.204094 -0.204388 -0.122006 0.231028 0.280583 0.334935 0.254476 0.251359 0.361672 0.257429 0.257462 0.365641 0.314132 0.00000 -6.19715572e-01 2.05537820e+00 5.39159429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5752 5.2242 1.3704 5.6260 -133.3370 -102.0830 -103.5009 5.2173 -1.0859 7.3808 -20.3634 10.8906 9.4727 5.2173 -1.0859 7.3808 16.5132 -1.6630 27.8604 44.2200 -43.1884 64.6173 5.2014 -26.7342 0.1000 -3.6754 -7156.4795 -941.0554 -675.4905 247.2968 -106.1821 507.7523 106.2007 -191.7321 93.7613 -1129.6521 -1192.4354 -287.8903 115.9825 -118.4373 121.9128 0 -1198.9759667 4.424E-9 3.698E-5 -15.1396644,8.096923,7.0427413,3.8789217,-0.8073261,5.4874805 C01 [X(C11H10Cl1N3O2)] -0.6197156 2.0553782 0.5391594 @ -0.000039421 0.000017536 -0.000015023 -0.000021212 0.000018457 -0.000004464 0.000007350 -0.000014333 0.000014073 0.000075626 -0.000042596 -0.000058552 -0.000100964 -0.000044699 0.000020828 0.000000396 -0.000003749 0.000039876 -0.000003505 0.000077100 -0.000113677 -0.000054301 0.000016431 -0.000011899 -0.000000093 -0.000007744 0.000018321 -0.000033208 -0.000053612 0.000050092 0.000162915 -0.000010775 -0.000011425 0.000044076 -0.000003242 0.000017066 -0.000004129 -0.000003999 0.000004114 -0.000046671 0.000082240 0.000003106 -0.000047216 -0.000004456 -0.000016540 -0.000004883 0.000000109 0.000021522 0.000067745 -0.000031006 0.000023554 0.000014493 -0.000019810 0.000039517 -0.000009296 -0.000011323 0.000029154 -0.000007700 0.000001369 -0.000014767 -0.000027412 0.000003073 -0.000005126 0.000008573 0.000000866 -0.000003178 0.000003198 -0.000002137 0.000006329 0.000005423 0.000009877 0.000003347 -0.000002335 0.000004341 -0.000008162 -0.000000723 0.000005185 -0.000000060 0.000013274 0.000016896 -0.000028026 241.58959999999985 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000126441 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58959999999985 0 1 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22035.inp" -scrdir="/scratch/" chk=000126441-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 000126441 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000046 0.039093 0.014042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.753388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.1426008246 198 460 198 65 65 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 27 27 27 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 0 241.58959999999985 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.367558 0.000000 10.182080 4.684528 0.000000 8.191222 4.085796 2.336901 0.000000 8.989558 2.331228 2.353780 2.341553 0.000000 6.471968 4.862138 4.695946 2.361182 4.133512 0.000000 6.180747 2.927288 5.684780 3.837449 3.834712 2.977838 0.000000 6.980960 2.426106 4.168177 2.427855 2.443936 2.446214 1.518209 0.000000 4.651521 4.085710 6.535487 4.521011 4.887928 3.131003 1.529409 2.576856 0.000000 7.095588 3.654382 3.632468 1.401174 2.757355 1.380793 2.556633 1.396737 3.188605 0.000000 8.032318 1.270918 3.691449 2.818407 1.435327 3.754228 2.549486 1.454366 3.704723 2.460752 0.000000 4.108766 4.292548 6.558026 4.754522 4.993458 3.728307 2.564516 3.110730 1.420101 3.643508 3.957630 0.000000 4.109147 5.375348 7.664098 5.488569 6.156883 3.605982 2.565161 3.745529 1.418552 4.109311 4.993073 2.437446 0.000000 9.140848 3.644601 1.260637 1.412784 1.391898 3.697703 4.424639 2.908032 5.308544 2.490158 2.531289 5.411659 6.453697 0.000000 2.796924 5.662315 7.678681 5.852231 6.297841 4.599155 3.867562 4.465057 2.466405 4.792074 5.342415 1.410928 2.824506 6.599544 0.000000 2.794672 6.533370 8.654023 6.471463 7.267119 4.503111 3.873370 4.936970 2.471051 5.162179 6.160188 2.829476 1.415586 7.488897 2.459376 0.000000 1.824674 6.629470 8.638466 6.606630 7.303445 4.913855 4.356097 5.202792 2.826849 5.425343 6.280515 2.428653 2.426331 7.529338 1.409990 1.406366 0.000000 6.627371 3.611287 6.129944 4.205619 4.419751 3.072121 1.109214 2.170334 2.161734 2.916904 3.228101 3.461939 2.627119 4.899041 4.627379 4.040843 4.833511 0.000000 6.620312 2.370231 6.070052 4.534120 3.940479 4.039668 1.107661 2.107994 2.167054 3.411335 2.513518 2.925894 3.214310 4.829149 4.233542 4.444874 4.829096 1.774562 0.000000 8.499327 5.105692 2.497927 1.022022 3.248059 2.568867 4.672785 3.359373 5.198118 2.121396 3.839602 5.400344 6.023142 2.054128 6.354267 6.898996 7.025329 4.953846 5.460875 0.000000 4.968051 3.653124 5.916428 4.413606 4.297451 3.970463 2.762182 2.882412 2.177589 3.525356 3.369584 1.095934 3.431495 4.821412 2.171150 3.925403 3.422257 3.824238 2.921498 5.135208 0.000000 4.965462 5.660205 7.952529 5.748938 6.458106 3.782480 2.770671 4.018593 2.181273 4.358325 5.286571 3.435458 1.097447 6.741517 3.921771 2.170867 3.417907 2.369848 3.420634 6.265321 4.343125 0.000000 9.792649 2.509034 2.576840 3.270539 1.023849 5.157215 4.640259 3.361546 5.725116 3.781123 2.099898 5.749893 7.034755 2.064742 7.046663 8.142210 8.123758 5.236103 4.554356 4.090263 4.951632 7.342241 0.000000 2.923841 6.136918 7.969062 6.344807 6.690089 5.354769 4.747201 5.156609 3.459639 5.449561 5.858590 2.183943 3.918472 6.980035 1.094008 3.446638 2.177761 5.600302 5.019102 6.810671 2.511006 5.015671 7.358501 0.000000 2.924894 7.509492 9.570448 7.327648 8.242564 5.205407 4.752718 5.864734 3.463562 6.014109 7.134604 3.923330 2.188777 8.414720 3.448379 1.093879 2.176380 4.727391 5.329654 7.687242 5.019248 2.508803 9.137604 4.346066 0.000000 5.650497 5.045284 5.613302 3.283184 4.760689 1.019376 2.642429 2.664749 2.438129 2.074387 4.101023 3.201995 2.650775 4.540107 3.957310 3.525833 4.071527 2.674378 3.744972 3.572634 3.706410 2.846128 5.773404 4.831790 4.197117 0.000000 6.885492 5.741450 4.775122 2.571035 4.702521 1.016981 3.994027 3.369614 4.057120 2.106452 4.566837 4.543066 4.384497 3.983722 5.249209 5.114037 5.487720 4.024297 5.054309 2.357322 4.779608 4.527444 5.707813 5.929294 5.713728 1.746728 0.000000 C11H10ClN3O2 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 0 241.58959999999985 AuxInfo=1/0/N:12,13,15,16,7,9,17,8,10,11,14,1,6,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClO1O1NNNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s4s6s8;s2s5s8;s9;s9;s3s4s5;s12;s13;s1s15s16;s7;s7;s4;s12;s13;s5;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9674797 0.1809707 0.1732437 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= 8001 NPrTT= 40856 LenC2= 7046 LenP2D= 23439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1198.58231444222 -1197.50690939061 1.075405051613 -1198.28141719018 -0.774507799569 -1198.86906533713 -0.587648146948 -1198.89350919035 -0.024443853225 -1198.96604974023 -0.072540549878 -1198.97429731219 -0.008247571957 -1198.97584497084 -0.001547658651 -1198.97590108261 -0.000056111769 -1198.97593000470 -0.000028922089 -1198.97600567146 -0.000075666763 -1198.97600480307 0.000000868391 -1198.97600596773 -0.000001164656 -1198.97600595792 0.000000009806 -1198.97600602320 -0.000000065279 -1198.97600602748 -0.000000004281 -1198.97600602757 -0.000000000095 -1198.97600602760 -0.000000000024 -1198.97600602758 0.000000000021 -1198.97600603 19 1.194223722125e+03 -5.260930796274e+03 1.645588467297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022936. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 3.52D+02 1.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 1.45D+02 1.85D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 6.15D-01 1.30D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 8.11D-04 2.77D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.68D-07 4.41D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 1.70D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 2.93D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.524 -10.656 131.139 12.606 -3.206 121.281 351.424 -31.823 298.747 35.470 -18.727 244.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1626.300S Sat Jul 1 03:53:41 2017 -100.71049 -18.75502 -18.73854 -14.07462 -14.05405 -14.05209 -10.05570 -10.02902 -10.01355 -9.97841 -9.93761 -9.93427 -9.93256 -9.93102 -9.92688 -9.92364 -9.92003 -9.18950 -7.01525 -7.00154 -7.00119 -0.99332 -0.94941 -0.92522 -0.86865 -0.84073 -0.82093 -0.77837 -0.74393 -0.70217 -0.69620 -0.64466 -0.61909 -0.61265 -0.57661 -0.55683 -0.54974 -0.51913 -0.50940 -0.48147 -0.46924 -0.44929 -0.43976 -0.43406 -0.42581 -0.40037 -0.39023 -0.38776 -0.38099 -0.36758 -0.36141 -0.35877 -0.35061 -0.34447 -0.32812 -0.32393 -0.29393 -0.27635 -0.26478 -0.25237 -0.24517 -0.24389 -0.22977 -0.21198 -0.19985 -0.06544 -0.06049 -0.05874 -0.03738 -0.02250 0.01430 0.04371 0.05828 0.06689 0.07561 0.08344 0.08832 0.11048 0.11839 0.13024 0.13413 0.13925 0.14308 0.15127 0.15686 0.16740 0.17620 0.18615 0.19708 0.20563 0.21270 0.22307 0.23696 0.25910 0.26887 0.27490 0.28479 0.29063 0.29669 0.29742 0.30043 0.31074 0.31969 0.32168 0.32694 0.33808 0.34148 0.35543 0.36292 0.36720 0.37548 0.38482 0.39368 0.39991 0.41218 0.41928 0.42585 0.44480 0.44911 0.45156 0.46823 0.48026 0.49212 0.50622 0.51638 0.51828 0.52822 0.54528 0.56008 0.56565 0.58628 0.60512 0.61688 0.63563 0.64150 0.67487 0.68227 0.68576 0.70357 0.72787 0.73808 0.74724 0.76281 0.76966 0.77867 0.79473 0.80146 0.81709 0.83743 0.85464 0.87427 0.87945 0.88507 0.92094 0.93205 0.95179 0.97792 0.99486 1.01648 1.02266 1.03326 1.03700 1.08886 1.10118 1.13813 1.16633 1.17815 1.19373 1.22227 1.29145 1.33983 1.36048 1.38425 1.45403 1.47437 1.63506 1.71537 5.86755 5.89828 5.90295 8.79368 22.25633 22.34027 22.39981 22.50556 22.54414 22.55274 22.61038 22.66804 22.68093 22.69820 22.75613 31.40723 31.45224 31.49939 41.52597 41.56566 217.69461 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 Cl O O N N N C C C C C C C C C C C H H H H H H H H H H -0.053415 -0.266735 -0.252747 -0.431036 -0.391863 -0.657698 -0.679526 0.139029 0.488559 0.315692 0.096520 -0.356098 -0.467102 0.138173 -0.204107 -0.204304 -0.122082 0.231022 0.280539 0.334928 0.254504 0.251401 0.361675 0.257444 0.257427 0.365653 0.314147 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 Cl O O N N N C C C C C C C C C C C -0.053415 -0.266735 -0.252747 -0.096107 -0.030187 0.022102 -0.167965 0.139029 0.488559 0.315692 0.096520 -0.101594 -0.215701 0.138173 0.053337 0.053123 -0.122082 0.00000 8.64674486e-01 -1.58690325e+00 1.27801487e+00 2.14523576e+02 -1.06557674e+01 1.31139423e+02 1.26055856e+01 -3.20554610e+00 1.21280649e+02 -5.0132 -2.3880 0.0015 0.0015 0.0024 6.8299 32.5465 37.0137 41.2109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4953 37.0023 41.1972 92.9350 124.1289 165.8377 182.9719 194.3120 250.3058 255.1614 286.7804 317.0046 330.1380 348.2687 372.8040 403.1730 410.5289 470.7200 506.0388 522.2549 531.3634 575.3555 598.3145 615.4276 625.7503 632.7320 646.5938 697.5176 708.0243 722.4859 759.0172 786.3518 811.0835 835.1453 840.3726 914.6356 956.6487 967.6261 976.4248 999.9145 1042.6709 1072.1369 1096.5856 1113.0754 1179.2575 1182.8817 1196.7697 1227.5460 1260.6052 1297.4491 1322.5395 1327.1696 1352.1638 1375.1025 1395.0658 1397.3612 1460.6358 1477.4187 1502.1885 1582.9770 1597.6931 1611.9401 1630.5320 1653.3684 1683.3487 2967.7076 3023.7778 3118.9718 3138.6903 3167.9727 3171.0562 3522.2229 3541.8599 3553.0856 3669.4619 6.1978 7.4760 5.4080 8.0293 7.4349 8.9460 4.5126 8.3065 3.9409 1.4923 4.9205 2.6180 3.7437 3.8378 7.0798 7.1681 2.9540 3.7210 4.6560 1.3271 4.0707 1.2031 4.4991 7.7786 6.8687 3.7046 4.3595 2.4883 4.1636 4.9005 2.7658 2.8424 4.4354 1.4332 1.5778 1.8796 1.4365 2.6360 1.3909 4.2514 2.3832 2.7830 1.7349 1.6556 1.9235 1.1154 2.6774 3.1693 2.3432 1.3710 1.8326 2.1136 1.8323 5.9820 2.6861 2.6260 1.1737 2.0747 5.1386 7.2757 6.1722 4.4274 1.9327 2.4159 4.9549 1.0617 1.0979 1.0898 1.0896 1.0947 1.0960 1.0479 1.0772 1.0778 1.1029 0.0039 0.0060 0.0054 0.0409 0.0675 0.1450 0.0890 0.1848 0.1455 0.0572 0.2384 0.1550 0.2404 0.2743 0.5797 0.6865 0.2933 0.4858 0.7025 0.2133 0.6772 0.2347 0.9489 1.7358 1.5846 0.8738 1.0739 0.7133 1.2297 1.5071 0.9388 1.0356 1.7191 0.5889 0.6565 0.9264 0.7745 1.4542 0.7813 2.5044 1.5266 1.8848 1.2292 1.2085 1.5760 0.9195 2.2594 2.8138 2.1939 1.3598 1.8886 2.1934 1.9738 6.6645 3.0801 3.0211 1.4754 2.6682 6.8319 10.7417 9.2827 6.7779 3.0274 3.8911 8.2725 5.5095 5.9142 6.2465 6.3244 6.4732 6.4933 7.6596 7.9619 8.0164 8.7496 4.5239 2.5506 0.2634 0.2563 2.9033 3.0565 3.2069 3.8534 9.6016 22.6651 6.2738 5.6573 1.4007 3.5446 25.2614 16.1626 0.4395 5.0424 39.4581 176.6949 49.6954 85.7156 0.0969 1.1900 0.1308 23.5804 15.4716 4.9753 3.1327 32.1081 114.7806 38.8850 7.3673 18.7985 26.4311 8.9484 1.7424 15.8864 0.1037 38.5172 18.4932 40.3985 5.6576 28.8802 65.2624 1.4407 7.2096 5.7796 8.8265 7.0528 36.5027 5.2289 16.9735 1.2159 112.8921 17.9025 29.0810 78.9492 153.2515 1.9371 4.1688 189.1251 202.8106 450.7825 754.2722 28.3846 13.6431 10.3424 4.6450 5.7745 0.5951 142.0843 61.2363 52.0446 87.7930 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 -0.05 0.11 -0.17 0.05 0.17 -0.08 0.00 0.11 0.03 0.00 -0.09 -0.12 0.02 0.13 0.12 -0.02 -0.27 0.01 0.03 -0.13 0.00 0.02 -0.08 0.02 0.01 -0.08 0.05 0.00 -0.15 -0.10 0.03 0.07 0.04 -0.12 -0.06 0.01 0.13 -0.04 -0.06 0.01 0.05 0.05 -0.14 0.00 0.03 0.12 0.02 0.05 -0.02 0.04 0.00 0.10 -0.12 0.01 0.02 -0.18 0.06 -0.01 -0.14 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