Gaussian 09 GINC-KIMIK2030 CBGUSER 000066098 EM64L-G09RevD.01 31-May-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 207.59149999999994 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19724.inp" -scrdir="/scratch/" chk=000066098.chk nprocshared=4 mem=7GB #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 000066098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 10 5 5 6 7 5 8 9 10 16 11 17 12 18 13 19 14 14 20 15 21 15 22 23 24 1.721 1.2401 1.4943 1.3752 1.3752 1.4542 1.3949 1.395 1.3949 1.0866 1.3948 1.0856 1.3949 1.0858 1.395 1.0868 1.395 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 8 2 2 3 3 3 10 3 3 11 4 4 12 4 4 13 1 1 6 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 3 3 3 4 4 4 5 5 5 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 6 7 7 8 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 6 14 14 14 20 20 15 21 21 15 22 22 11 23 23 13 24 24 118.5694 118.5236 122.907 119.9976 120.0026 119.9998 117.3035 120.2815 122.415 118.5455 120.878 120.5765 118.5495 121.6697 119.7809 120.0019 122.4478 117.5503 119.9937 121.4626 118.5437 120.0433 119.9645 119.9922 119.9976 119.9937 120.0087 119.9993 120.0306 119.9702 119.9983 120.0222 119.9795 120.0082 120.8063 119.1855 120.007 120.0007 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 8 8 9 9 5 5 9 9 5 5 8 8 3 3 16 16 3 3 17 17 4 4 18 18 4 4 19 19 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 4 2 4 10 16 10 16 11 17 11 17 2 3 2 3 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 15 21 15 21 15 22 15 22 11 23 11 23 10 23 10 23 13 24 13 24 12 24 12 24 -89.9028 90.0957 90.0099 -89.9916 179.915 -0.036 0.0063 -179.9447 -179.9129 0.0502 -0.0042 179.9589 -179.9725 0.029 0.0147 -179.9838 179.9939 -0.0215 0.0067 179.9913 -179.9913 -0.0012 -0.0041 179.986 -179.9452 -0.0085 0.006 179.9427 0.0043 179.9997 -179.9595 0.0358 -0.0082 179.9955 -179.9936 0.0101 0.0031 179.9949 -179.9873 0.0045 179.9456 -0.0468 0.0089 -179.9835 -0.0067 179.9858 179.9979 -0.0096 0.0071 -179.9978 -179.9965 -0.0015 -0.0046 -179.9996 -179.9964 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5720 LenP2D= 19383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.17D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.01527 0.01794 0.02009 0.02106 0.02134 0.02143 0.02154 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02173 0.02215 0.02239 0.02273 0.02350 0.02816 0.03987 0.13736 0.14355 0.15672 0.15968 0.15999 0.16002 0.16010 0.16011 0.16037 0.16568 0.21896 0.21995 0.22006 0.22851 0.23455 0.24440 0.24988 0.25344 0.25665 0.27342 0.28772 0.33092 0.35067 0.35173 0.35247 0.35262 0.35266 0.35269 0.35282 0.35363 0.35384 0.40634 0.41923 0.42458 0.42853 0.43122 0.45226 0.45972 0.46246 0.46497 0.46836 0.47700 0.48623 0.49708 0.74669 RFO step: Lambda=-1.42681344D-07. 1 2 0.00045721 0.00000035 0.00000045 0.00000043 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 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 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 3.45034 2.40193 2.84947 2.68531 2.68445 2.83814 2.68686 2.68720 2.65751 2.06625 2.66186 2.06798 2.66834 2.06920 2.66106 2.06931 2.66083 2.67600 2.06897 2.67221 2.06993 2.67708 2.06989 2.06707 2.07063 2.13301 2.06158 2.08661 2.14369 2.05751 2.08018 2.08079 2.09591 2.10648 2.07427 2.10981 2.09851 2.10111 2.06593 2.11611 2.09851 2.09597 2.08807 2.10270 2.06492 2.11556 2.07361 2.07452 2.13504 2.10272 2.09831 2.08214 2.09705 2.09073 2.09540 2.09482 2.09383 2.09452 2.06638 2.10324 2.11354 2.09283 2.09487 2.09545 -2.60768 0.53382 0.46575 -2.67594 3.08213 -0.02259 0.00964 -3.09507 -3.09760 0.03449 -0.02230 3.10979 -2.63345 0.50824 0.44303 -2.69846 3.08573 -0.01746 0.01006 -3.09313 -3.10297 0.03270 -0.02405 3.11162 -3.12846 0.00790 -0.02349 3.11287 0.01761 -3.12943 -3.11420 0.02195 0.00995 -3.12666 3.11331 -0.02330 0.01797 -3.12819 -3.11752 0.01950 3.12371 -0.00996 -0.01264 3.13687 -0.00027 3.13336 -3.13646 -0.00284 -0.01620 3.13345 3.12039 -0.01315 0.00227 3.13580 -3.13476 -0.00122 0.00004 0.00011 0.00000 0.00003 -0.00003 0.00007 0.00006 -0.00008 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00012 0.00009 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00019 0.00003 -0.00006 0.00000 -0.00009 0.00012 0.00003 -0.00016 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00018 0.00007 0.00014 -0.00027 0.00012 0.00012 0.00013 -0.00004 -0.00011 -0.00014 -0.00002 0.00017 -0.00005 0.00011 -0.00006 -0.00005 0.00006 -0.00001 -0.00007 0.00025 -0.00019 0.00001 -0.00009 0.00008 -0.00001 -0.00001 0.00003 -0.00005 0.00008 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00004 -0.00079 -0.00114 -0.00041 -0.00076 0.00029 0.00018 -0.00009 -0.00021 -0.00033 -0.00043 0.00003 -0.00007 0.00038 0.00073 -0.00029 0.00006 -0.00086 -0.00109 -0.00019 -0.00042 0.00068 0.00059 0.00003 -0.00007 0.00016 0.00016 0.00027 0.00027 -0.00002 -0.00003 0.00008 0.00007 0.00013 0.00026 0.00036 0.00049 0.00019 0.00017 0.00028 0.00026 -0.00015 0.00001 -0.00015 0.00002 0.00007 -0.00009 0.00008 -0.00008 0.00008 0.00003 -0.00004 -0.00009 -0.00024 -0.00019 -0.00022 -0.00017 0.00003 0.00010 0.00006 0.00010 -0.00002 0.00017 0.00012 -0.00010 -0.00008 -0.00001 0.00006 -0.00001 -0.00007 0.00002 0.00008 -0.00002 0.00006 -0.00004 0.00000 0.00007 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00006 -0.00002 -0.00004 -0.00027 0.00024 0.00003 -0.00011 -0.00009 0.00019 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00011 0.00014 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00002 0.00010 0.00014 0.00010 0.00014 -0.00013 -0.00015 -0.00012 -0.00014 0.00002 0.00006 0.00002 0.00005 0.00034 0.00030 0.00036 0.00032 -0.00011 -0.00035 -0.00014 -0.00038 0.00015 0.00022 0.00015 0.00022 -0.00002 0.00008 0.00001 0.00010 0.00013 0.00027 0.00009 0.00024 0.00002 -0.00008 0.00026 0.00016 -0.00005 0.00005 -0.00012 -0.00003 0.00016 -0.00019 0.00007 -0.00028 -0.00017 0.00018 -0.00032 0.00003 0.00008 0.00013 0.00018 0.00024 -0.00007 -0.00012 -0.00016 -0.00022 0.00022 0.00013 0.00000 0.00010 -0.00011 0.00029 0.00015 -0.00026 -0.00010 -0.00003 0.00009 -0.00003 -0.00007 -0.00002 0.00014 -0.00003 0.00004 -0.00006 0.00000 0.00007 0.00000 -0.00007 -0.00001 -0.00002 0.00000 -0.00013 0.00005 0.00010 -0.00054 0.00036 0.00014 0.00003 -0.00012 0.00009 -0.00013 -0.00005 0.00019 -0.00003 0.00013 -0.00010 -0.00007 -0.00005 0.00013 -0.00008 0.00028 -0.00020 0.00000 -0.00010 0.00010 -0.00002 -0.00004 0.00006 -0.00005 0.00013 -0.00007 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00001 -0.00069 -0.00100 -0.00032 -0.00063 0.00016 0.00003 -0.00021 -0.00035 -0.00031 -0.00038 0.00005 -0.00002 0.00072 0.00103 0.00007 0.00038 -0.00098 -0.00145 -0.00032 -0.00079 0.00083 0.00082 0.00017 0.00016 0.00015 0.00023 0.00028 0.00037 0.00011 0.00025 0.00018 0.00032 0.00016 0.00018 0.00062 0.00065 0.00014 0.00022 0.00016 0.00023 0.00001 -0.00018 -0.00008 -0.00026 -0.00010 0.00009 -0.00023 -0.00005 0.00016 0.00017 0.00014 0.00014 -0.00031 -0.00032 -0.00039 -0.00039 3.45056 2.40206 2.84946 2.68541 2.68433 2.83842 2.68701 2.68693 2.65741 2.06621 2.66195 2.06795 2.66828 2.06917 2.66120 2.06928 2.66087 2.67595 2.06897 2.67228 2.06993 2.67702 2.06988 2.06705 2.07064 2.13288 2.06162 2.08671 2.14315 2.05787 2.08032 2.08082 2.09580 2.10657 2.07414 2.10976 2.09869 2.10109 2.06605 2.11600 2.09844 2.09592 2.08820 2.10262 2.06520 2.11535 2.07361 2.07442 2.13514 2.10270 2.09827 2.08220 2.09699 2.09086 2.09532 2.09481 2.09387 2.09449 2.06636 2.10325 2.11355 2.09290 2.09482 2.09544 -2.60837 0.53281 0.46543 -2.67657 3.08229 -0.02256 0.00943 -3.09543 -3.09791 0.03412 -0.02225 3.10977 -2.63273 0.50927 0.44310 -2.69808 3.08475 -0.01891 0.00973 -3.09393 -3.10214 0.03351 -0.02387 3.11178 -3.12831 0.00814 -0.02321 3.11323 0.01772 -3.12918 -3.11402 0.02226 0.01010 -3.12648 3.11393 -0.02265 0.01811 -3.12797 -3.11737 0.01973 3.12372 -0.01013 -0.01272 3.13661 -0.00036 3.13345 -3.13670 -0.00289 -0.01604 3.13361 3.12053 -0.01300 0.00196 3.13548 -3.13514 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000024 0.001997 0.000457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961070e-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 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 10 5 5 6 7 5 8 9 10 16 11 17 12 18 13 19 14 14 20 15 21 15 22 23 24 1.8258 1.271 1.5079 1.421 1.4205 1.5019 1.4218 1.422 1.4063 1.0934 1.4086 1.0943 1.412 1.095 1.4082 1.095 1.408 1.4161 1.0949 1.4141 1.0954 1.4167 1.0953 1.0938 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 6 5 5 8 2 2 3 3 3 10 3 3 11 4 4 12 4 4 13 1 1 6 7 7 14 8 8 15 9 9 15 10 10 11 12 12 13 3 3 3 4 4 4 5 5 5 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 6 7 7 8 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 6 14 14 14 20 20 15 21 21 15 22 22 11 23 23 13 24 24 122.2123 118.1196 119.5539 122.8247 117.8866 119.1854 119.2205 120.0871 120.6924 118.8471 120.8834 120.2355 120.3849 118.3689 121.2439 120.2356 120.0904 119.6377 120.4756 118.3112 121.2124 118.8089 118.8615 122.3289 120.4771 120.2244 119.2977 120.1519 119.7902 120.0574 120.0246 119.9676 120.0073 118.3948 120.5067 121.0969 119.9104 120.0273 120.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 7 7 5 5 7 7 5 5 6 6 8 8 9 9 5 5 9 9 5 5 8 8 3 3 16 16 3 3 17 17 4 4 18 18 4 4 19 19 1 1 6 6 7 7 20 20 8 8 21 21 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 2 4 2 4 10 16 10 16 11 17 11 17 2 3 2 3 12 18 12 18 13 19 13 19 1 14 1 14 14 20 14 20 15 21 15 21 15 22 15 22 11 23 11 23 10 23 10 23 13 24 13 24 12 24 12 -149.409 30.5854 26.6856 -153.32 176.5929 -1.2944 0.5526 -177.3347 -177.4793 1.9761 -1.2776 178.1778 -150.8856 29.12 25.3839 -154.6105 176.7993 -1.0003 0.5762 -177.2235 -177.7873 1.8734 -1.3779 178.2828 -179.2473 0.4529 -1.3459 178.3542 1.009 -179.3029 -178.4305 1.2575 0.5699 -179.1444 178.3795 -1.3348 1.0298 -179.2319 -178.6209 1.1174 178.9755 -0.5706 -0.7244 179.7294 -0.0152 179.5282 -179.7061 -0.1627 -0.9284 179.5333 178.7852 -0.7532 0.1298 179.668 -179.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.59149999999994 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.766197 0.000000 3.970918 2.338971 0.000000 5.976634 2.339017 2.584028 0.000000 5.168414 1.240080 1.494312 1.454165 0.000000 2.703974 3.173534 1.375246 3.400634 2.467754 0.000000 4.510866 3.173689 1.375245 3.399194 2.467168 2.416113 0.000000 5.832695 3.592291 2.953070 1.394902 2.467512 3.572745 3.570376 0.000000 7.209868 2.780393 3.849296 1.394958 2.467622 4.640727 4.639588 2.416087 0.000000 1.721017 4.427444 2.381273 4.657409 3.746709 1.394909 2.789850 4.592818 5.962509 0.000000 3.999881 4.427454 2.381213 4.656278 3.746235 2.789870 1.394785 4.590924 5.961530 2.416162 0.000000 6.969987 4.753697 4.347805 2.416055 3.746597 4.892419 4.889949 1.394892 2.789862 5.861338 5.859230 0.000000 8.157353 4.174213 4.999975 2.416060 3.746678 5.719051 5.717471 2.789750 1.394958 6.986601 6.985223 2.415975 0.000000 2.702981 4.936251 2.749408 5.171939 4.243720 2.416025 2.415858 5.024892 6.523205 1.394986 1.394842 6.289063 7.540195 0.000000 8.052320 4.985640 5.200155 2.789724 4.243889 5.822876 5.820721 2.415862 2.416078 6.943541 6.941668 1.394716 1.394912 7.439930 0.000000 2.863439 3.241059 2.146108 3.430646 2.674610 1.086587 3.396888 3.699553 4.494551 2.160664 3.876416 4.902508 5.527114 3.404594 5.697776 0.000000 5.596501 3.254853 2.153521 3.441575 2.687094 3.401369 1.085642 3.705565 4.506907 3.875486 2.151334 4.907732 5.537731 3.398200 5.705412 4.293875 0.000000 5.081907 3.959970 2.613556 2.179400 2.726152 3.074454 3.071863 1.085753 3.415832 3.842383 3.840285 2.127342 3.874789 4.172697 3.382620 3.401472 3.403991 0.000000 7.607443 2.508034 4.200944 2.170131 2.709778 5.005684 5.005064 3.410557 1.086761 6.367164 6.366573 3.876369 2.139093 6.948212 3.390891 4.810015 4.823880 4.333465 0.000000 4.857085 5.246105 3.369070 5.461529 4.619102 3.875954 2.153965 5.340569 6.723101 3.400423 1.086084 6.525828 7.698323 2.154176 7.612828 4.962497 2.476945 4.584623 7.125077 0.000000 7.174509 5.709498 4.970769 3.400528 4.619951 5.393030 5.390308 2.154501 3.876004 6.172996 6.170591 1.086141 3.400040 6.526981 2.153701 5.453563 5.456136 2.440756 4.962485 6.766526 0.000000 9.133283 4.837014 5.962356 3.400477 4.619996 6.684627 6.683198 3.875862 2.154447 7.988526 7.987240 3.400043 1.086111 8.565704 2.153952 6.428567 6.439824 4.960835 2.457706 8.685887 4.296656 0.000000 2.865979 6.000481 3.836323 6.233289 5.330623 3.406477 3.395373 5.996198 7.595166 2.163490 2.146121 7.203213 8.580086 1.086993 8.409246 4.311448 4.287547 5.075912 8.034671 2.468101 7.338005 9.617347 0.000000 8.965871 6.050893 6.259372 3.875832 5.329997 6.842060 6.839801 3.400128 3.400278 7.921370 7.919358 2.153998 2.154086 8.408256 1.086108 6.688160 6.695036 4.272881 4.283734 8.550781 2.480362 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71267 -18.75765 -9.98973 -9.96791 -9.92422 -9.92403 -9.92279 -9.92146 -9.92140 -9.92077 -9.92039 -9.91873 -9.91857 -9.91799 -9.91608 -9.19384 -7.01914 -7.00578 -7.00510 -0.97177 -0.83963 -0.80598 -0.78835 -0.72263 -0.70363 -0.69703 -0.68182 -0.60939 -0.57559 -0.56583 -0.55771 -0.51620 -0.49367 -0.45957 -0.44528 -0.43778 -0.42234 -0.41168 -0.40587 -0.40077 -0.39228 -0.37441 -0.37068 -0.36488 -0.33920 -0.33626 -0.32711 -0.32528 -0.31614 -0.30514 -0.27764 -0.25111 -0.24752 -0.24520 -0.22760 -0.20430 -0.10204 -0.05650 -0.04939 -0.04602 -0.00727 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97436 1.00984 1.08836 0.92308 1.79719 1.79753 1.79429 0.22739 0.22771 0.22752 0.85707 0.85744 0.82119 0.82174 0.85206 0.76037 1.13251 0.85915 0.97660 0.85809 1.35530 1.06035 0.96389 0.43990 0.21940 0.32084 1.17427 0.81379 0.76050 0.36593 0.90307 0.82269 0.92606 -0.07751 0.11115 -0.17462 1.17429 0.81382 0.75956 0.39137 0.92038 0.91165 0.81657 -0.10457 -0.16689 0.16501 1.17452 0.81359 0.79140 0.38357 0.95102 0.85107 0.71248 0.08420 0.09397 0.18365 1.17429 0.81394 0.74916 0.52230 0.89006 0.82189 0.94285 0.03185 0.17412 0.23900 1.17431 0.81400 0.75149 0.52895 0.90890 0.82131 0.91994 0.12001 0.23248 0.13409 1.17436 0.81391 0.75629 0.55675 0.95297 0.90544 0.76989 0.14362 0.07400 0.20133 1.17436 0.81398 0.75564 0.54174 0.92022 0.93727 0.76791 0.04006 0.20215 0.20631 1.17437 0.81395 0.75304 0.60823 0.89454 0.82562 0.88146 0.03880 0.17499 -0.01330 1.17439 0.81410 0.75744 0.50477 0.89702 0.79601 0.92979 0.01924 0.16450 0.14825 1.17437 0.81409 0.75596 0.51026 0.92005 0.92272 0.78540 -0.04256 0.17576 0.22808 1.17438 0.81410 0.75577 0.52053 0.94513 0.90081 0.78068 0.12672 0.00604 0.20656 1.17434 0.81406 0.75241 0.51636 0.92397 0.82004 0.89203 0.17471 0.18448 -0.02542 1.17441 0.81409 0.76018 0.51911 0.94251 0.90694 0.76559 0.10187 0.05421 0.19167 0.51474 0.20885 0.51828 0.22066 0.51804 0.22125 0.51392 0.20310 0.51925 0.23894 0.51968 0.24199 0.51961 0.23979 0.51560 0.22742 0.51974 0.23936 -1.8694 2.4523 -2.3712 3.8898 -81.6041 -98.3216 -90.7176 -2.5422 -6.4769 1.0513 8.6103 -8.1072 -0.5032 -2.5422 -6.4769 1.0513 -133.2652 -8.1074 -36.2911 -42.7410 -6.9694 -28.5164 -11.9134 -15.5975 -23.3950 5.9394 -3931.8423 -804.3585 -601.4114 -130.8183 -245.0559 -134.6731 -43.3853 -145.5974 -27.8289 -818.8019 -820.4719 -235.1014 -55.7840 -29.2570 -38.9898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.59149999999994 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402833 0.000000 4.113673 2.400100 0.000000 5.674366 2.405239 2.615567 0.000000 5.351388 1.271047 1.507873 1.501877 0.000000 2.790345 3.646953 1.421006 3.103669 2.564625 0.000000 4.625912 2.853919 1.420549 3.846606 2.512121 2.455310 0.000000 5.306131 3.660609 3.107637 1.421823 2.567546 3.149884 4.354317 0.000000 6.849136 2.855694 3.850914 1.422004 2.505103 4.355585 5.013582 2.452656 0.000000 1.825840 4.789174 2.434179 4.493736 3.835548 1.406294 2.800210 4.398941 5.761682 0.000000 4.107323 4.239741 2.454856 5.039287 3.815840 2.834136 1.408597 5.323872 6.277753 2.425750 0.000000 6.214071 4.821844 4.505822 2.457100 3.852312 4.403549 5.766200 1.412027 2.826390 5.594691 6.711403 0.000000 7.563946 4.244109 5.043117 2.456866 3.809557 5.325526 6.276245 2.829810 1.408173 6.711101 7.486445 2.450372 0.000000 2.792522 5.057751 2.845432 5.318063 4.351420 2.465385 2.452103 5.357238 6.608716 1.408048 1.416079 6.651866 7.689092 0.000000 7.285430 5.059216 5.310240 2.838309 4.338348 5.347087 6.594672 2.449346 2.446676 6.641877 7.675198 1.414074 1.416651 7.710034 0.000000 2.911566 3.983908 2.193139 2.824509 2.806495 1.093411 3.452866 2.699738 3.938603 2.172971 3.927080 3.743787 4.706692 3.449410 4.627630 0.000000 5.719637 2.544586 2.166284 4.097782 2.676759 3.436800 1.094327 4.792350 5.099397 3.894127 2.186495 6.175560 6.416362 3.450739 6.876443 4.346068 0.000000 4.634306 3.989829 2.814914 2.186700 2.802713 2.687832 3.924436 1.094973 3.447688 3.726821 4.691686 2.173005 3.924372 4.624161 3.438476 2.448741 4.496629 0.000000 7.370805 2.539436 4.103199 2.167523 2.668914 4.794343 5.102204 3.435698 1.095029 6.170119 6.421061 3.921024 2.186366 6.892385 3.447417 4.509822 5.030507 4.340844 0.000000 4.965223 4.911141 3.447907 5.984229 4.687404 3.928978 2.176120 6.307001 7.186434 3.418058 1.094851 7.698832 8.431032 2.172865 8.657431 5.021871 2.527446 5.659875 7.254259 0.000000 6.311007 5.776816 5.170718 3.447967 4.738293 4.889711 6.378438 2.174970 3.921632 5.911004 7.178905 1.095360 3.443646 6.987266 2.179684 4.220129 6.862894 2.497807 5.016131 8.156081 0.000000 8.529608 4.909678 5.986854 3.448435 4.677885 6.308546 7.183718 3.925150 2.173394 7.699380 8.430624 3.442946 1.095341 8.671746 2.181451 5.674785 7.247403 5.019685 2.522862 9.354520 4.348951 0.000000 2.919475 6.126825 3.939215 6.387726 5.445155 3.451564 3.448285 6.346393 7.683612 2.177800 2.191306 7.594807 8.736083 1.093845 8.699412 4.344200 4.364501 5.551357 7.974134 2.516865 7.843710 9.724761 0.000000 8.088590 6.128477 6.383638 3.934038 5.433919 6.341167 7.673142 3.441652 3.439170 7.592478 8.726601 2.179669 2.182349 8.704870 1.095732 5.558752 7.960728 4.341808 4.355566 9.714443 2.511052 2.513313 9.666476 0.000000 0.8866759 0.3137427 0.2460544 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5713 LenP2D= 19260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1034.93710055579 -1034.95353727804 -0.016436722256 -1035.10835576818 -0.154818490137 -1035.07812218956 0.030233578621 -1035.19005844517 -0.111936255607 -1035.19457143780 -0.004512992639 -1035.19524099028 -0.000669552480 -1035.19534274323 -0.000101752944 -1035.19534960989 -0.000006866665 -1035.19546333423 -0.000113724340 -1035.19546281452 0.000000519715 -1035.19546370702 -0.000000892499 -1035.19546374296 -0.000000035943 -1035.19546376520 -0.000000022244 -1035.19546376742 -0.000000002215 -1035.19546376755 -0.000000000126 -1035.19546376753 0.000000000011 -1035.19546376755 -0.000000000015 -1035.19546377 18 1.032084167960e+03 -4.353239102077e+03 1.325216786776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35476818e-01 9.64805708e-01 -9.32882732e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025045479 0.022670117 0.030518220 -0.002076912 -0.043154303 0.017756409 -0.034941937 -0.002145501 0.004434931 0.007547401 0.007381420 -0.004047426 0.010002657 0.002817836 -0.001325506 0.010616441 0.012057864 0.019032232 0.007231793 -0.004905540 -0.024969587 0.001763247 0.016699278 -0.007094654 -0.016494159 -0.009955667 0.006081920 -0.014998518 -0.015247867 -0.018977834 0.003179439 -0.002918081 -0.009509384 0.001025968 0.010261531 -0.004409282 -0.006541224 -0.007357490 0.003840667 0.014212473 0.004803703 -0.006407675 -0.010491407 0.008694184 -0.002324627 -0.001615346 0.001219092 0.004970307 -0.004687617 -0.003068837 -0.002820621 0.007948230 -0.001778665 -0.000233993 0.005530687 -0.005363614 0.001542257 0.003241955 -0.000469097 -0.005222615 0.000308334 0.005824958 -0.002392139 -0.005439050 -0.002592068 0.001747855 0.005194694 0.002793244 0.000661163 -0.005562627 0.003733502 -0.000850618 0.043154303 0.011674662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.21766875924 -1035.21776279422 -0.000094034973 -1035.21776179105 0.000001003164 -1035.21776333367 -0.000001542620 -1035.21781899299 -0.000055659321 -1035.21781873039 0.000000262603 -1035.21781909607 -0.000000365677 -1035.21781916029 -0.000000064228 -1035.21781921147 -0.000000051175 -1035.21781921209 -0.000000000621 -1035.21781921208 0.000000000006 -1035.21781921209 -0.000000000004 -1035.21781921 12 1.030979081301e+03 -4.322089568316e+03 1.310304771080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97466 1.01027 1.08838 0.93051 1.80140 1.79077 1.79531 0.22740 0.22847 0.22817 0.90622 0.76838 0.82558 0.93421 0.74717 0.83410 1.13255 0.85914 0.97612 0.87707 1.33977 1.05398 0.96494 0.44304 0.22372 0.35023 1.17438 0.81387 0.75529 0.45355 0.90056 0.85855 0.83987 -0.08059 -0.03486 0.00158 1.17436 0.81389 0.75321 0.45556 0.89226 0.90926 0.80284 -0.06119 -0.19821 0.16709 1.17460 0.81369 0.78755 0.40885 0.92747 0.85607 0.69194 0.05663 0.06628 0.20064 1.17437 0.81391 0.75182 0.56054 0.91345 0.85144 0.85385 0.04859 0.16417 0.20444 1.17440 0.81402 0.75486 0.56279 0.90716 0.86605 0.83355 0.05643 0.19565 0.20717 1.17440 0.81397 0.75451 0.56582 0.92133 0.90632 0.77784 0.15646 0.05970 0.23143 1.17441 0.81401 0.75590 0.56121 0.88649 0.95332 0.76205 0.05585 0.19015 0.20214 1.17451 0.81394 0.74924 0.65464 0.93390 0.78502 0.81383 -0.01683 0.08446 0.11140 1.17441 0.81413 0.75611 0.53058 0.92460 0.84720 0.83381 0.05687 0.10394 0.16887 1.17441 0.81414 0.75533 0.52645 0.89141 0.93520 0.77971 -0.00955 0.16247 0.20610 1.17441 0.81414 0.75513 0.53467 0.91475 0.91050 0.78072 0.13481 -0.01797 0.22853 1.17440 0.81407 0.75620 0.53578 0.93652 0.84951 0.82151 0.14573 0.09908 0.09615 1.17445 0.81413 0.75896 0.53701 0.91117 0.91748 0.76382 0.11893 0.03220 0.19889 0.51031 0.19478 0.51005 0.21301 0.51521 0.21839 0.51087 0.21649 0.51420 0.24619 0.51515 0.25050 0.51513 0.25002 0.51089 0.22760 0.51518 0.24963 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 Cl O C C C C C C C C C C C C C H H H H H H H H H -0.058866 -0.220572 0.317798 0.290914 0.016291 -0.336577 -0.372077 -0.361774 -0.355529 -0.104100 -0.210524 -0.235682 -0.229688 -0.228957 -0.227041 0.294906 0.276948 0.266401 0.272646 0.239603 0.234347 0.234844 0.261503 0.235187 0.00000 -1.88847461e-01 7.15682865e-01 -1.91641150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4800 1.8191 -0.4871 1.9434 -77.7852 -97.6655 -94.5011 -8.3628 -10.1255 -2.1425 12.1987 -7.6815 -4.5171 -8.3628 -10.1255 -2.1425 -64.0294 -33.9307 3.2706 -31.3186 -24.6856 -2.6784 -8.7999 -28.1375 2.1562 9.5997 -3618.2994 -1180.9095 -486.0018 -172.3929 -149.7346 -159.4976 -223.8475 42.1338 -190.9854 -838.6623 -770.4897 -265.0267 -61.3546 -9.4622 -45.2505 0 -1035.2178192 6.158E-9 5.125E-5 9.069429,-5.7110418,-3.3583873,-6.2175598,-7.5280272,-1.5928605 C01 [X(C13H9Cl1O1)] -0.1888475 0.7156829 -0.1916412 @ 0.000017189 0.000025601 0.000023801 -0.000018565 -0.000106454 -0.000012102 0.000057220 -0.000071937 -0.000026061 -0.000202342 -0.000098627 0.000137579 0.000090825 0.000132669 -0.000066892 0.000023603 0.000066949 0.000045127 -0.000082069 0.000009829 0.000007544 0.000014222 0.000077017 -0.000052876 0.000127041 0.000009228 -0.000047273 -0.000072113 -0.000054390 -0.000025348 0.000046535 0.000019821 0.000017715 0.000051010 0.000001698 -0.000020388 -0.000047111 0.000038109 -0.000000279 0.000019666 -0.000025686 -0.000019461 -0.000010025 -0.000039380 0.000018468 -0.000011435 0.000001817 -0.000018322 0.000018360 -0.000003178 0.000005295 0.000018452 -0.000007042 0.000032249 -0.000021116 0.000010929 0.000013898 -0.000007160 -0.000001082 -0.000008928 -0.000011008 0.000000988 0.000000818 0.000004182 0.000008219 0.000008286 -0.000004100 0.000000840 -0.000003398 -0.000001262 0.000004063 -0.000009451 207.59149999999994 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066098 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14937.inp" -scrdir="/scratch/" chk=000066098-Freq.chk nprocshared=8 mem=31GB #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 000066098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000056 0.024308 0.009922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.495876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.5879377371 176 408 176 56 56 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 24 24 24 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 0 207.59149999999994 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402833 0.000000 4.113673 2.400099 0.000000 5.674367 2.405238 2.615567 0.000000 5.351388 1.271047 1.507872 1.501877 0.000000 2.790345 3.646953 1.421006 3.103669 2.564625 0.000000 4.625912 2.853918 1.420549 3.846606 2.512120 2.455309 0.000000 5.306131 3.660609 3.107637 1.421824 2.567547 3.149884 4.354317 0.000000 6.849136 2.855694 3.850914 1.422003 2.505103 4.355585 5.013581 2.452655 0.000000 1.825839 4.789174 2.434180 4.493737 3.835548 1.406294 2.800210 4.398941 5.761682 0.000000 4.107323 4.239741 2.454856 5.039287 3.815839 2.834135 1.408596 5.323872 6.277753 2.425751 0.000000 6.214071 4.821844 4.505821 2.457100 3.852312 4.403549 5.766199 1.412027 2.826390 5.594691 6.711402 0.000000 7.563946 4.244109 5.043116 2.456866 3.809557 5.325526 6.276244 2.829810 1.408173 6.711100 7.486445 2.450372 0.000000 2.792522 5.057751 2.845433 5.318063 4.351420 2.465385 2.452103 5.357238 6.608716 1.408049 1.416079 6.651865 7.689092 0.000000 7.285429 5.059215 5.310240 2.838309 4.338348 5.347087 6.594672 2.449346 2.446676 6.641877 7.675197 1.414074 1.416651 7.710033 0.000000 2.911566 3.983908 2.193138 2.824510 2.806495 1.093411 3.452865 2.699738 3.938603 2.172970 3.927079 3.743787 4.706692 3.449410 4.627631 0.000000 5.719637 2.544586 2.166284 4.097782 2.676758 3.436800 1.094328 4.792351 5.099397 3.894127 2.186495 6.175560 6.416362 3.450739 6.876443 4.346068 0.000000 4.634307 3.989829 2.814915 2.186700 2.802713 2.687833 3.924436 1.094973 3.447688 3.726821 4.691686 2.173005 3.924372 4.624161 3.438475 2.448742 4.496629 0.000000 7.370805 2.539436 4.103199 2.167522 2.668913 4.794342 5.102203 3.435698 1.095029 6.170119 6.421060 3.921024 2.186366 6.892385 3.447417 4.509822 5.030506 4.340844 0.000000 4.965222 4.911141 3.447908 5.984229 4.687404 3.928978 2.176120 6.307001 7.186433 3.418058 1.094851 7.698831 8.431031 2.172865 8.657430 5.021871 2.527446 5.659875 7.254258 0.000000 6.311007 5.776816 5.170718 3.447968 4.738294 4.889711 6.378438 2.174970 3.921632 5.911004 7.178905 1.095361 3.443646 6.987267 2.179684 4.220130 6.862894 2.497806 5.016131 8.156081 0.000000 8.529608 4.909678 5.986854 3.448435 4.677885 6.308547 7.183718 3.925150 2.173395 7.699380 8.430624 3.442947 1.095341 8.671746 2.181451 5.674786 7.247403 5.019685 2.522862 9.354520 4.348951 0.000000 2.919475 6.126824 3.939215 6.387727 5.445155 3.451563 3.448285 6.346393 7.683612 2.177800 2.191307 7.594807 8.736083 1.093845 8.699412 4.344199 4.364501 5.551358 7.974134 2.516865 7.843710 9.724761 0.000000 8.088590 6.128477 6.383637 3.934038 5.433920 6.341167 7.673142 3.441652 3.439170 7.592478 8.726601 2.179669 2.182349 8.704870 1.095732 5.558752 7.960728 4.341808 4.355567 9.714443 2.511052 2.513313 9.666477 0.000000 C13H9ClO 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 0 207.59149999999994 AuxInfo=1/0/N:15,12,13,11,8,9,7,14,6,4,3,10,5,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:24ClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3s4;s3;s3;s4;s4;s1s6;s7;s8;s9;s10s11;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8866760 0.3137427 0.2460544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5713 LenP2D= 19260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1034.98665890084 -1034.80238295848 0.184275942359 -1035.03790194168 -0.235518983200 -1035.13743277868 -0.099530837004 -1035.20432826970 -0.066895491012 -1035.21592761311 -0.011599343415 -1035.21743139423 -0.001503781121 -1035.21774870740 -0.000317313168 -1035.21779212055 -0.000043413154 -1035.21779393869 -0.000001818133 -1035.21779498720 -0.000001048516 -1035.21779529413 -0.000000306925 -1035.21779526519 0.000000028934 -1035.21779547407 -0.000000208880 -1035.21779549589 -0.000000021819 -1035.21779549692 -0.000000001031 -1035.21779549725 -0.000000000325 -1035.21779549729 -0.000000000039 -1035.21779549727 0.000000000012 -1035.21779550 19 1.030979360050e+03 -4.322090300217e+03 1.310305206933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200482. IVT= 114278 IEndB= 114278 NGot= 4160749568 MDV= 4039321615 LenX= 4039321615 LenY= 4039290198 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.96D-15 1.33D-09 XBig12= 4.36D+02 9.89D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.96D-15 1.33D-09 XBig12= 1.25D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 8.96D-15 1.33D-09 XBig12= 7.35D-01 1.66D-01. 72 vectors produced by pass 3 Test12= 8.96D-15 1.33D-09 XBig12= 5.94D-04 1.96D-03. 62 vectors produced by pass 4 Test12= 8.96D-15 1.33D-09 XBig12= 8.96D-08 2.16D-05. 10 vectors produced by pass 5 Test12= 8.96D-15 1.33D-09 XBig12= 7.33D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.33D-09 XBig12= 1.61D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.01D-15 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.885 10.150 162.797 15.801 -5.497 80.751 365.651 6.876 368.905 44.969 -25.025 146.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824S 2017-05-31T01:42:23.000+02:00 -100.71150 -18.76067 -9.99841 -9.98119 -9.93944 -9.93687 -9.93648 -9.93186 -9.93123 -9.92652 -9.92639 -9.92620 -9.92345 -9.92208 -9.92105 -9.19050 -7.01629 -7.00254 -7.00217 -0.95502 -0.82275 -0.79378 -0.77328 -0.71994 -0.69675 -0.69094 -0.68279 -0.60898 -0.57520 -0.56398 -0.55133 -0.51045 -0.48762 -0.46600 -0.44084 -0.43119 -0.41908 -0.41258 -0.40027 -0.39657 -0.38966 -0.37393 -0.36941 -0.35557 -0.34310 -0.33337 -0.33076 -0.32051 -0.31352 -0.29722 -0.27801 -0.25299 -0.24423 -0.24289 -0.23443 -0.21097 -0.11252 -0.06548 -0.05802 -0.05149 -0.02482 -0.00487 0.07237 0.08927 0.09633 0.10467 0.11691 0.12183 0.12648 0.13339 0.13958 0.14269 0.15063 0.17040 0.18255 0.19874 0.20399 0.20986 0.22665 0.23294 0.24003 0.24701 0.26081 0.26814 0.27396 0.28503 0.28646 0.31453 0.32093 0.32379 0.32491 0.34236 0.34731 0.34911 0.35204 0.35917 0.36802 0.37539 0.37997 0.38094 0.38417 0.38897 0.39343 0.40249 0.41411 0.42346 0.42962 0.44246 0.45256 0.47253 0.47330 0.48522 0.49177 0.51599 0.53081 0.53476 0.56506 0.58869 0.59502 0.59920 0.60734 0.62413 0.62560 0.65506 0.65794 0.66524 0.68789 0.71551 0.72641 0.76541 0.79576 0.81767 0.83454 0.86239 0.89480 0.90060 0.91532 0.92077 0.94563 0.95915 0.97490 0.98297 1.02184 1.04304 1.08326 1.10210 1.10490 1.11576 1.14961 1.16688 1.23874 1.25165 1.30540 1.32669 1.44372 1.47762 1.65304 5.86752 5.89970 5.90147 8.80549 22.23733 22.39235 22.49368 22.51611 22.53872 22.55629 22.59781 22.63222 22.65735 22.66600 22.67693 22.75670 22.76096 41.53805 217.70848 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 Cl O C C C C C C C C C C C C C H H H H H H H H H -0.058852 -0.220597 0.317546 0.290807 0.016507 -0.336532 -0.372035 -0.361771 -0.355503 -0.104074 -0.210497 -0.235740 -0.229684 -0.228938 -0.227045 0.294954 0.276911 0.266421 0.272657 0.239592 0.234366 0.234835 0.261490 0.235178 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 Cl O C C C C C C C C C C C C C -0.058852 -0.220597 0.317546 0.290807 0.016507 -0.041578 -0.095124 -0.095350 -0.082846 -0.104074 0.029095 -0.001373 0.005152 0.032552 0.008134 0.00000 -1.30697568e-01 -5.68384322e-01 4.94509530e-01 2.09885355e+02 1.01500606e+01 1.62797480e+02 1.58014208e+01 -5.49702676e+00 8.07510144e+01 -9.6587 -6.8320 -0.0021 -0.0021 -0.0018 6.8088 42.3767 53.7523 70.5138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3341 53.7277 70.5116 127.1454 168.9835 193.0920 218.0539 280.8787 302.4378 354.1682 394.1981 404.8165 429.4916 443.8031 478.8642 567.7345 613.1906 634.7341 663.9955 677.5934 701.2175 721.3540 756.4010 791.0408 817.8800 862.2543 908.8780 923.6678 933.4111 950.1250 984.3313 989.2000 990.9792 992.0561 1006.2950 1026.5379 1073.3368 1085.4988 1093.7133 1153.8964 1175.1955 1177.0090 1191.1059 1269.1423 1298.5744 1320.6104 1377.4479 1383.8730 1407.2916 1433.5498 1459.0168 1477.5357 1537.6727 1570.0027 1586.8431 1601.3993 1608.2765 3130.0832 3139.5167 3146.0092 3150.3812 3159.8786 3166.3276 3169.1748 3170.8507 3177.9207 6.5727 4.7666 5.4005 6.8086 6.7794 4.8900 5.1703 6.1127 6.0164 8.8409 7.2750 2.8524 3.4917 4.2711 5.2116 5.4964 6.4520 6.8477 5.4236 4.0003 2.0804 1.7850 5.3423 1.8178 2.0354 1.2514 1.5678 1.9594 2.0469 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