Gaussian 09 GINC-KIMIK2073 CBGUSER 000110716 EM64L-G09RevD.01 9-Aug-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 219.60219999999993 0 1 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-335.inp" -scrdir="/scratch/" chk=000110716.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 000110716 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 12 7 29 4 5 6 17 7 8 9 10 18 19 20 11 12 21 13 22 14 23 15 24 15 16 25 16 26 27 28 1.721 1.3625 0.9676 1.5335 1.4916 1.5498 1.0994 1.3747 1.3755 1.3949 1.3949 1.0959 1.0957 1.0951 1.3948 1.3948 1.0836 1.3949 1.0869 1.3949 1.0852 1.3949 1.0866 1.3948 1.3947 1.0861 1.395 1.0861 1.0869 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 4 4 4 5 5 6 3 3 7 3 3 9 3 3 3 18 18 19 2 2 4 4 4 12 5 5 13 5 5 14 7 7 15 1 1 8 9 9 16 10 10 16 11 11 12 13 13 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 5 6 17 6 17 17 7 8 8 9 10 10 18 19 20 19 20 20 4 11 11 12 21 21 13 22 22 14 23 23 15 24 24 8 15 15 16 25 25 16 26 26 12 27 27 14 28 28 112.072 112.9856 111.0923 108.3105 114.8539 103.5194 105.2837 119.2617 117.824 122.9143 120.0028 119.9954 120.0018 111.8076 111.071 111.4464 108.3952 106.3888 107.506 122.2155 119.2304 118.554 118.5316 123.3454 118.1067 120.0025 120.8466 119.1507 119.9924 122.2074 117.7946 119.9934 120.3707 119.6359 120.0161 119.9835 120.0004 120.001 120.0022 119.9968 120.0023 120.0259 119.9714 120.0062 119.1892 120.8047 120.0 120.003 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 5 5 6 6 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 2 2 4 4 4 4 21 21 5 5 22 22 5 5 23 23 7 7 24 24 1 1 8 8 9 9 25 25 10 10 26 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 14 14 14 14 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 11 7 8 7 8 7 8 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 2 11 2 11 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 1 15 1 15 16 25 16 25 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 28 15.29 -164.754 148.3421 -31.6501 -80.8934 99.1144 34.2723 -145.72 -81.1707 98.8461 149.9787 -30.0045 35.764 -144.2191 -58.0341 -179.2599 60.8926 71.7523 -49.4735 -169.321 -175.0652 63.709 -56.1385 -0.0326 -179.9888 179.9592 0.003 179.9889 -1.5046 -0.003 178.5034 -179.9835 0.1451 -0.0004 -179.8717 179.9879 -0.8985 0.0048 179.1183 -179.9573 0.0375 0.0002 179.9951 -179.9716 -0.0002 1.4429 -178.5858 -0.0004 -179.9442 179.8731 -0.0706 -0.0083 179.7792 -179.1605 0.6271 -0.0033 179.9886 -179.9983 -0.0064 179.9747 -0.017 0.0033 -179.9884 -0.0032 -179.9316 179.9406 0.0121 0.0075 179.936 -179.7802 0.1483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 40277 LenC2= 7340 LenP2D= 24525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.53D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00293 0.00412 0.00555 0.01589 0.01637 0.02144 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02173 0.02189 0.02213 0.02313 0.02363 0.02515 0.04859 0.05375 0.05448 0.05552 0.06527 0.13944 0.15991 0.15995 0.16000 0.16000 0.16001 0.16003 0.16008 0.16050 0.16097 0.16176 0.16510 0.17985 0.18486 0.20205 0.22001 0.22019 0.22509 0.23685 0.24215 0.25032 0.25397 0.25774 0.27433 0.27954 0.30573 0.31429 0.33904 0.34115 0.34190 0.34335 0.35004 0.35175 0.35194 0.35223 0.35268 0.35272 0.35476 0.35583 0.35973 0.42179 0.42668 0.42841 0.43708 0.46256 0.46478 0.46519 0.46564 0.46586 0.48157 0.50198 0.52023 0.53343 0.53890 RFO step: Lambda=-4.61080345D-07. 1 2 3 0.00153368 0.00000128 0.00000000 0.00000108 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45376 2.66349 1.87004 2.90770 2.90349 2.93542 2.10835 2.69373 2.67650 2.68496 2.67618 2.08660 2.08809 2.08806 2.66916 2.65527 2.06730 2.66492 2.07383 2.67468 2.06888 2.66321 2.06674 2.66174 2.67509 2.07067 2.66793 2.07098 2.06641 2.07044 1.94054 1.96553 1.90969 1.88631 1.99422 1.83254 1.86854 2.10490 2.11796 2.05851 2.07374 2.14402 2.06543 1.93430 1.94298 1.93213 1.89530 1.86681 1.88997 2.14587 2.01986 2.11737 2.09740 2.08653 2.09922 2.11347 2.08117 2.08851 2.10786 2.09803 2.07729 2.09747 2.07356 2.11215 2.07716 2.07818 2.12785 2.09541 2.09201 2.09576 2.10030 2.08848 2.09441 2.06775 2.10634 2.10909 2.08389 2.09939 2.09990 -0.10661 3.04873 2.64113 -0.56647 -1.40404 1.67155 0.62488 -2.58272 -1.16209 1.97906 2.92815 -0.21388 0.88626 -2.25577 -1.08931 3.08242 0.97920 1.13266 -0.97879 -3.08202 -3.12948 1.04226 -1.06097 -0.04434 3.08276 -3.12213 0.00497 -3.07584 0.07570 0.00145 -3.13020 -3.13917 0.01131 0.00284 -3.12986 3.14075 0.00370 -0.00128 -3.13833 3.11992 -0.01876 -0.00817 3.13633 3.13942 -0.00481 -0.01218 3.12677 -0.00240 3.13981 3.13026 -0.01071 -0.00072 3.14128 3.13639 -0.00480 0.00475 -3.13951 -3.13982 -0.00090 3.14062 0.00170 0.00168 -3.13725 0.00034 -3.14116 3.14132 -0.00019 0.00120 -3.14048 -3.14081 0.00070 0.00027 -0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00001 -0.00020 0.00006 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00011 -0.00019 0.00008 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00009 0.00009 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00121 0.00035 -0.00014 -0.00016 -0.00005 -0.00005 -0.00006 -0.00041 0.00008 -0.00004 -0.00018 -0.00002 -0.00008 -0.00007 -0.00003 -0.00029 -0.00014 -0.00007 -0.00008 0.00001 -0.00006 0.00005 -0.00004 -0.00016 -0.00005 -0.00005 -0.00012 -0.00005 -0.00013 -0.00005 -0.00006 0.00004 0.00019 0.00012 -0.00015 -0.00021 0.00002 0.00011 -0.00014 0.00004 -0.00005 -0.00002 0.00007 0.00005 -0.00008 0.00023 -0.00004 -0.00012 -0.00005 -0.00002 -0.00022 0.00025 -0.00045 0.00036 0.00010 -0.00005 0.00006 -0.00001 -0.00003 0.00025 -0.00021 -0.00010 -0.00016 0.00026 -0.00030 -0.00036 0.00066 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00041 0.00029 0.00012 0.00002 0.00000 -0.00002 0.00346 0.00307 -0.00062 -0.00039 -0.00064 -0.00040 -0.00046 -0.00022 -0.00040 -0.00010 -0.00057 -0.00026 -0.00037 -0.00006 -0.00016 -0.00009 -0.00013 -0.00006 0.00001 -0.00004 -0.00040 -0.00033 -0.00037 -0.00036 0.00005 -0.00058 -0.00017 -0.00022 -0.00045 0.00002 -0.00022 0.00019 0.00008 -0.00010 -0.00021 -0.00025 -0.00025 0.00005 0.00005 0.00059 0.00050 0.00020 0.00011 0.00009 0.00010 0.00033 0.00034 0.00004 -0.00001 0.00016 0.00011 0.00004 0.00002 0.00005 0.00002 -0.00008 0.00001 0.00001 0.00010 -0.00006 -0.00014 -0.00007 -0.00016 0.00006 0.00008 0.00011 0.00013 -0.00010 -0.00012 -0.00007 -0.00010 0.00017 -0.00022 0.00004 0.00017 0.00000 0.00005 0.00006 -0.00012 0.00012 0.00000 0.00001 0.00001 0.00006 0.00003 0.00017 0.00004 0.00000 0.00002 0.00002 0.00007 0.00002 -0.00005 0.00001 0.00006 0.00005 0.00002 0.00003 0.00001 0.00003 0.00002 0.00014 -0.00008 -0.00006 0.00027 0.00010 -0.00008 -0.00015 0.00046 -0.00063 0.00018 0.00009 -0.00012 0.00003 0.00013 0.00011 -0.00024 -0.00003 0.00008 -0.00004 0.00017 -0.00003 -0.00014 -0.00009 0.00015 -0.00006 -0.00002 0.00005 -0.00002 0.00000 0.00004 -0.00004 0.00003 0.00008 -0.00011 0.00010 -0.00006 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00006 -0.00004 -0.00002 0.00000 -0.00005 0.00005 -0.00045 -0.00028 -0.00126 -0.00125 -0.00123 -0.00122 -0.00129 -0.00128 0.00185 0.00197 0.00190 0.00202 0.00208 0.00220 0.00090 0.00078 0.00093 0.00084 0.00072 0.00086 0.00070 0.00058 0.00072 0.00014 -0.00005 0.00016 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00011 0.00024 0.00000 0.00013 -0.00018 -0.00036 -0.00006 -0.00024 -0.00025 -0.00012 -0.00009 0.00005 0.00003 0.00003 0.00007 0.00006 0.00008 0.00009 -0.00005 -0.00004 0.00004 0.00004 0.00021 0.00022 0.00016 0.00001 0.00003 -0.00013 -0.00014 0.00001 -0.00013 0.00002 -0.00010 -0.00015 -0.00011 -0.00016 0.00005 0.00009 0.00004 0.00009 0.00138 0.00013 -0.00010 0.00000 -0.00005 0.00000 0.00000 -0.00053 0.00019 -0.00004 -0.00017 -0.00001 -0.00001 -0.00004 0.00014 -0.00025 -0.00014 -0.00005 -0.00006 0.00008 -0.00004 0.00000 -0.00003 -0.00010 0.00000 -0.00003 -0.00010 -0.00003 -0.00010 -0.00002 0.00008 -0.00004 0.00013 0.00038 -0.00005 -0.00030 -0.00013 0.00056 -0.00077 0.00022 0.00004 -0.00014 0.00010 0.00017 0.00004 -0.00001 -0.00008 -0.00004 -0.00009 0.00015 -0.00025 0.00011 -0.00054 0.00050 0.00004 -0.00007 0.00010 -0.00003 -0.00003 0.00029 -0.00025 -0.00006 -0.00009 0.00015 -0.00020 -0.00042 0.00062 0.00002 0.00004 -0.00006 -0.00003 -0.00001 0.00003 -0.00034 0.00025 0.00009 0.00002 -0.00005 0.00003 0.00301 0.00279 -0.00189 -0.00164 -0.00187 -0.00162 -0.00175 -0.00150 0.00145 0.00187 0.00133 0.00176 0.00171 0.00213 0.00075 0.00070 0.00080 0.00077 0.00072 0.00082 0.00030 0.00025 0.00035 -0.00022 0.00001 -0.00042 -0.00019 -0.00019 -0.00045 0.00007 -0.00020 0.00031 0.00032 -0.00010 -0.00008 -0.00042 -0.00061 0.00000 -0.00019 0.00033 0.00038 0.00012 0.00016 0.00012 0.00013 0.00040 0.00040 0.00012 0.00008 0.00011 0.00007 0.00008 0.00005 0.00026 0.00024 0.00008 0.00002 0.00003 -0.00003 -0.00020 -0.00013 -0.00021 -0.00014 -0.00005 -0.00007 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 3.45513 2.66362 1.86994 2.90770 2.90344 2.93542 2.10834 2.69320 2.67669 2.68492 2.67602 2.08659 2.08808 2.08801 2.66930 2.65502 2.06716 2.66487 2.07377 2.67476 2.06884 2.66321 2.06670 2.66165 2.67510 2.07064 2.66783 2.07095 2.06632 2.07042 1.94063 1.96550 1.90982 1.88669 1.99417 1.83225 1.86841 2.10547 2.11719 2.05873 2.07378 2.14388 2.06553 1.93447 1.94301 1.93212 1.89522 1.86677 1.88988 2.14602 2.01961 2.11748 2.09685 2.08703 2.09926 2.11340 2.08128 2.08848 2.10782 2.09832 2.07704 2.09740 2.07347 2.11230 2.07695 2.07776 2.12847 2.09543 2.09205 2.09571 2.10028 2.08847 2.09444 2.06741 2.10659 2.10918 2.08391 2.09935 2.09993 -0.10360 3.05152 2.63924 -0.56811 -1.40591 1.66993 0.62314 -2.58421 -1.16064 1.98093 2.92949 -0.21212 0.88797 -2.25364 -1.08856 3.08312 0.98000 1.13343 -0.97807 -3.08120 -3.12918 1.04251 -1.06062 -0.04456 3.08277 -3.12255 0.00478 -3.07602 0.07524 0.00152 -3.13040 -3.13887 0.01164 0.00274 -3.12994 3.14033 0.00309 -0.00128 -3.13852 3.12025 -0.01838 -0.00806 3.13650 3.13955 -0.00468 -0.01178 3.12717 -0.00227 3.13990 3.13037 -0.01064 -0.00064 3.14134 3.13665 -0.00455 0.00483 -3.13949 -3.13979 -0.00093 3.14042 0.00157 0.00147 -3.13739 0.00030 -3.14123 3.14131 -0.00022 0.00115 -3.14051 -3.14084 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000040 0.005985 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.432190e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 12 7 29 4 5 6 17 7 8 9 10 18 19 20 11 12 21 13 22 14 23 15 24 15 16 25 16 26 27 28 1.8276 1.4095 0.9896 1.5387 1.5365 1.5534 1.1157 1.4255 1.4163 1.4208 1.4162 1.1042 1.105 1.105 1.4125 1.4051 1.094 1.4102 1.0974 1.4154 1.0948 1.4093 1.0937 1.4085 1.4156 1.0958 1.4118 1.0959 1.0935 1.0956 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 4 4 4 5 5 6 3 3 7 3 3 9 3 3 3 18 18 19 2 2 4 4 4 12 5 5 13 5 5 14 7 7 15 1 1 8 9 9 16 10 10 16 11 11 12 13 13 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 5 6 17 6 17 17 7 8 8 9 10 10 18 19 20 19 20 20 4 11 11 12 21 21 13 22 22 14 23 23 15 24 24 8 15 15 16 25 25 16 26 26 12 27 27 14 28 28 111.1849 112.6169 109.4171 108.0774 114.2602 104.9969 107.0595 120.602 121.3503 117.9438 118.8165 122.8431 118.3405 110.8272 111.3244 110.7026 108.5925 106.9605 108.2874 122.9494 115.7295 121.3163 120.1719 119.5494 120.2762 121.0929 119.2423 119.6629 120.7714 120.208 119.0201 120.1761 118.8064 121.0173 119.0122 119.0709 121.9167 120.0583 119.8633 120.0784 120.3384 119.6609 120.0007 118.4735 120.6843 120.842 119.3983 120.2865 120.3152 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 5 5 6 6 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 2 2 4 4 4 4 21 21 5 5 22 22 5 5 23 23 7 7 24 24 1 1 8 8 9 9 25 25 10 10 26 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 14 14 14 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 4 11 7 8 7 8 7 8 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 2 11 2 11 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 1 15 1 15 16 25 16 25 16 26 16 26 12 27 12 27 11 27 11 27 14 28 14 28 13 28 13 -6.1083 174.6792 151.3255 -32.4563 -80.4456 95.7727 35.803 -147.9787 -66.583 113.3918 167.7707 -12.2545 50.779 -129.2462 -62.4128 176.6099 56.104 64.8965 -56.0807 -176.5867 -179.3058 59.717 -60.789 -2.5406 176.629 -178.8848 0.2847 -176.2325 4.337 0.083 -179.3475 -179.8615 0.6483 0.1626 -179.3276 179.952 0.212 -0.0732 -179.8131 178.7582 -1.0748 -0.4683 179.6987 179.8758 -0.2758 -0.6979 179.1505 -0.1374 179.8981 179.3507 -0.6138 -0.0412 179.9822 179.7018 -0.2748 0.2722 -179.8806 -179.8986 -0.0513 179.9443 0.0974 0.096 -179.751 0.0197 -179.9752 179.9841 -0.0108 0.0686 -179.9365 -179.9549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873150 0.000000 5.191256 2.856682 0.000000 3.970781 2.396577 1.533486 0.000000 5.283968 4.218785 1.491613 2.522483 0.000000 5.960620 3.346940 1.549848 2.542479 2.563249 0.000000 4.510706 1.362540 2.510458 1.374738 3.728296 3.258165 0.000000 2.703538 3.665911 2.492546 1.375533 2.850967 3.405715 2.416003 0.000000 5.739373 4.695886 2.500274 3.271274 1.394875 3.800938 4.281507 3.555409 0.000000 5.457463 5.341330 2.500197 3.427640 1.394892 2.926154 4.748389 3.373389 2.416030 0.000000 3.999940 2.378686 3.789267 2.380863 4.851854 4.498461 1.394818 2.789775 5.315562 5.778081 0.000000 1.721023 4.152142 3.777390 2.381269 4.215217 4.606424 2.789683 1.394818 4.750218 4.713653 2.416003 0.000000 6.310641 6.085731 3.782065 4.519448 2.416015 4.931180 5.604409 4.517267 1.394864 2.789843 6.543362 5.640180 0.000000 6.055305 6.596556 3.782005 4.633855 2.415967 4.293265 5.968673 4.375388 2.789673 1.394934 6.924317 5.609357 2.415949 0.000000 2.703069 3.653760 4.282641 2.749233 5.047120 5.053445 2.415880 2.415869 5.510964 5.763739 1.394892 1.394781 6.558604 6.772339 0.000000 6.456606 6.911393 4.281358 5.080458 2.789746 5.129245 6.328987 4.863886 2.415880 2.416144 7.256783 6.021790 1.394740 1.394957 7.124762 0.000000 5.993435 2.511698 1.099378 2.149303 2.049452 2.123426 2.639261 3.320012 2.547505 3.268022 4.001839 4.480093 3.906275 4.410115 4.750461 4.662439 0.000000 5.539570 4.025970 2.205658 2.799119 2.946387 1.095888 3.651649 3.264973 4.314435 2.878920 4.683582 4.388758 5.306132 4.222468 4.989852 5.269045 3.059056 0.000000 6.895500 4.134398 2.196261 3.499412 2.772602 1.095672 4.230976 4.330766 3.917482 2.945578 5.529673 5.606371 4.898523 4.162427 6.110784 4.998519 2.489634 1.777441 0.000000 6.359721 2.831813 2.200522 2.815604 3.496254 1.095070 3.054887 3.873677 4.610240 4.008372 4.254163 4.875518 5.841959 5.379751 5.031572 6.162163 2.444735 1.754240 1.766780 0.000000 2.817551 4.563242 2.724671 2.169072 2.558506 3.548846 3.410037 1.083587 3.324626 2.681667 3.872754 2.131612 4.025655 3.513341 3.384532 4.105043 3.679375 3.247861 4.310643 4.260205 0.000000 5.979909 4.246086 2.721772 3.287226 2.163742 4.150786 3.989663 3.793662 1.086909 3.406642 4.991367 4.836109 2.145697 3.876494 5.352388 3.395058 2.393870 4.823232 4.347945 4.756271 3.849383 0.000000 5.485488 5.464349 2.744582 3.577863 2.176437 2.620535 4.861950 3.492134 3.413679 1.085171 5.853844 4.777413 3.874368 2.129592 5.818842 3.384097 3.658471 2.220612 2.672057 3.682796 2.814818 4.325245 0.000000 4.853741 2.621671 4.666751 3.371668 5.812871 5.277892 2.158459 3.876405 6.211601 6.797135 1.086646 3.398252 7.469266 7.962826 2.150712 8.258387 4.713460 5.529377 6.280985 4.854003 4.959280 5.767232 6.863442 0.000000 6.923388 6.675077 4.652832 5.292495 3.400263 5.887338 6.250320 5.303279 2.154145 3.875950 7.119772 6.304694 1.086107 3.400187 7.143598 2.153977 4.610044 6.332399 5.845698 6.735815 4.890877 2.467411 4.960417 7.982944 0.000000 6.503304 7.488769 4.653043 5.465252 3.400395 4.919584 6.823541 5.086301 3.875766 2.154453 7.733460 6.254270 3.399971 1.086097 7.488814 2.153895 5.358272 4.662457 4.724596 6.012927 4.128025 4.962576 2.444528 8.790018 4.296829 0.000000 2.866155 4.522381 5.369517 3.836071 6.101972 6.102514 3.395362 3.406223 6.507788 6.778620 2.146143 2.163225 7.495606 7.731862 1.086917 8.056014 5.814189 5.985925 7.171244 6.026979 4.284831 6.315011 6.813691 2.462311 8.023045 8.411103 0.000000 7.158568 7.977645 5.367402 6.130936 3.875789 6.180950 7.378654 5.822941 3.400091 3.400295 8.258367 6.903801 2.153992 2.154122 8.050326 1.086044 5.725093 6.276981 5.994338 7.225446 5.006702 4.289595 4.274957 9.262844 2.480813 2.480509 8.936881 0.000000 6.309350 0.967598 2.396870 2.488286 3.796900 2.667139 1.945145 3.854668 4.374908 4.875847 3.191645 4.610989 5.763733 6.152628 4.350315 6.525165 1.920080 3.508661 3.309940 2.124984 4.591171 4.023554 4.972090 3.552909 6.411613 7.025512 5.296927 7.599425 0.000000 0.6231282 0.3487075 0.2602912 -9.91502 -9.91491 -9.90988 -9.90627 -9.90617 -9.90580 -9.90569 -9.90473 -9.90446 -9.90336 -9.90098 -9.18066 -7.00589 -6.99251 -6.99205 -0.99683 -0.82669 -0.79964 -0.77590 -0.74136 -0.68748 -0.68560 -0.67119 -0.66122 -0.60074 -0.57121 -0.55600 -0.55186 -0.52537 -0.50603 -0.47541 -0.45051 -0.43617 -0.42141 -0.41041 -0.40202 -0.39681 -0.39331 -0.38446 -0.37733 -0.35834 -0.35483 -0.34782 -0.33796 -0.33390 -0.32837 -0.31738 -0.30778 -0.29943 -0.29434 -0.26830 -0.26470 -0.23745 -0.23296 -0.22248 -0.19399 -0.04212 -0.04114 -0.03899 -0.02222 0.02692 0.03399 0.08504 0.09161 0.09705 0.10732 0.11807 0.12533 0.12898 0.13632 0.14032 0.14254 0.14845 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0.15636 0.12671 1.17438 0.81408 0.75430 0.52404 0.88165 0.80897 0.93527 0.11515 0.19935 0.05736 1.17435 0.81406 0.75217 0.50740 0.92047 0.92179 0.79202 0.08652 0.03545 0.19652 1.17438 0.81413 0.75517 0.52307 0.89213 0.81484 0.91943 0.16990 0.20431 -0.02415 0.52134 0.27559 0.51393 0.25241 0.51291 0.24710 0.51797 0.27210 0.51607 0.19800 0.52027 0.23530 0.52183 0.23393 0.51484 0.22953 0.52048 0.24671 0.52097 0.24678 0.51606 0.23014 0.52034 0.24546 0.49251 0.14579 -1.8625 -1.8470 -0.6425 2.7006 -97.6995 -103.1068 -97.4266 -2.5354 0.1869 2.1488 1.7115 -3.6959 1.9844 -2.5354 0.1869 2.1488 -32.7642 -84.8469 17.0041 -28.8892 14.6777 15.5858 -31.8982 -17.9225 -0.6856 7.9607 -3229.7102 -1709.2822 -536.7432 -185.5355 41.0005 -130.3356 32.5197 -3.7547 11.6479 -907.6979 -645.4829 -392.2333 24.3583 -2.2892 -51.1225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025182 0.000000 5.363544 2.979252 0.000000 4.121671 2.490791 1.538689 0.000000 5.483925 4.392396 1.536462 2.558636 0.000000 6.042075 3.452753 1.553355 2.523814 2.595170 0.000000 4.618515 1.409461 2.575390 1.425460 3.837020 3.284429 0.000000 2.793854 3.752200 2.577060 1.416342 2.965801 3.429407 2.435186 0.000000 5.674448 4.847662 2.546354 3.174096 1.420820 3.895924 4.289057 3.441446 0.000000 5.946913 5.571208 2.593535 3.628108 1.416176 2.964429 4.982155 3.741169 2.436112 0.000000 4.105610 2.389587 3.880910 2.473855 4.996149 4.523166 1.412459 2.823666 5.319220 6.087761 0.000000 1.827649 4.197810 3.864227 2.445568 4.351077 4.610816 2.790877 1.405109 4.654668 5.112613 2.421342 0.000000 6.291464 6.254575 3.856447 4.480528 2.465144 5.051584 5.648998 4.473646 1.410217 2.821636 6.589732 5.611031 0.000000 6.537870 6.834616 3.889371 4.814856 2.461672 4.374375 6.194862 4.708755 2.814991 1.415377 7.227506 5.997417 2.441150 0.000000 2.797488 3.695608 4.398937 2.861780 5.216252 5.083446 2.445890 2.459876 5.484088 6.153309 1.409311 1.408534 6.584879 7.154069 0.000000 6.702241 7.130880 4.388814 5.168288 2.853027 5.250105 6.481525 5.024646 2.447947 2.452579 7.451046 6.222365 1.415598 1.411808 7.349995 0.000000 6.184939 2.628442 1.115688 2.162801 2.119584 2.162062 2.708216 3.411302 2.704563 3.305187 4.098274 4.575958 4.054051 4.479987 4.874964 4.784563 0.000000 5.582866 4.175403 2.202679 2.796971 2.905657 1.104180 3.711333 3.266421 4.285078 2.899604 4.740986 4.383886 5.302597 4.261200 5.031792 5.298264 3.093824 0.000000 7.033085 4.204216 2.209573 3.497462 2.846468 1.104970 4.252985 4.405005 4.131556 2.938582 5.555527 5.655748 5.141945 4.243579 6.163789 5.192901 2.509900 1.793930 0.000000 6.331406 2.893227 2.201675 2.744218 3.543039 1.104952 3.007303 3.809635 4.723052 4.060332 4.177903 4.767192 5.978428 5.471787 4.943801 6.296340 2.507715 1.775373 1.791116 0.000000 2.917248 4.655223 2.781396 2.175104 2.621226 3.577674 3.431126 1.093970 3.125133 3.069222 3.917520 2.172801 3.901357 3.855520 3.446448 4.221196 3.741761 3.240537 4.404776 4.218454 0.000000 5.681917 4.332767 2.725382 3.041720 2.178638 4.238537 3.860032 3.474775 1.097424 3.430761 4.819727 4.508217 2.173674 3.912373 5.107557 3.440260 2.583056 4.770258 4.588388 4.865075 3.468540 0.000000 6.178215 5.693978 2.821443 3.862626 2.182731 2.585607 5.154470 4.010470 3.435517 1.094802 6.255393 5.341189 3.916292 2.169175 6.344415 3.436222 3.632743 2.265804 2.467151 3.666831 3.398071 4.345096 0.000000 4.981377 2.570340 4.737832 3.452493 5.945257 5.284922 2.163295 3.917024 6.228331 7.079108 1.093669 3.424235 7.524469 8.246225 2.184203 8.447744 4.782154 5.585658 6.272508 4.763891 5.010917 5.628550 7.223098 0.000000 6.743294 6.815892 4.720596 5.195704 3.453908 6.022075 6.235079 5.157338 2.174453 3.917364 7.077861 6.147792 1.095752 3.436344 7.050375 2.181606 4.776385 6.327012 6.132816 6.888528 4.662566 2.498961 5.012040 7.957709 0.000000 7.148049 7.744114 4.768451 5.703185 3.449566 4.990209 7.098146 5.517151 3.910887 2.177047 8.110524 6.765828 3.436580 1.095917 7.976526 2.177496 5.411613 4.722351 4.754254 6.093013 4.593959 5.008268 2.488825 9.142486 4.345666 0.000000 2.932090 4.569209 5.492296 3.955248 6.277290 6.133197 3.440914 3.449407 6.481493 7.182234 2.180538 2.181508 7.518456 8.132572 1.093499 8.289203 5.949686 6.027019 7.222981 5.937687 4.346559 6.068334 7.363387 2.530898 7.915176 8.930583 0.000000 7.413280 8.203514 5.484382 6.227710 3.948656 6.315481 7.537917 5.991288 3.441999 3.446526 8.460868 7.116858 2.183736 2.180628 8.285793 1.095630 5.855301 6.319180 6.207342 7.373641 5.133462 4.346114 4.339809 9.462086 2.517323 2.512806 9.181637 0.000000 6.495449 0.989585 2.493688 2.559495 3.882471 2.947161 1.993476 3.958066 4.387844 5.039763 3.236369 4.687675 5.784968 6.297666 4.430773 6.616854 1.888452 3.854234 3.507968 2.494680 4.695463 3.954044 5.172729 3.542657 6.387961 7.199586 5.385191 7.689982 0.000000 0.6048452 0.3264667 0.2458679 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 40277 LenC2= 7295 LenP2D= 24254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.21D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.35520401052 -1075.45115089754 -0.095946887029 -1075.63089192119 -0.179741023650 -1075.62854957481 0.002342346383 -1075.63943343605 -0.010883861239 -1075.64126921155 -0.001835775501 -1075.64129778034 -0.000028568794 -1075.64130460531 -0.000006824967 -1075.64122933935 0.000075265958 -1075.64122926755 0.000000071801 -1075.64122945218 -0.000000184627 -1075.64122968472 -0.000000232539 -1075.64122969234 -0.000000007624 -1075.64122969276 -0.000000000416 -1075.64122969284 -0.000000000079 -1075.64122969283 0.000000000006 -1075.64122969 16 1.072338461794e+03 -4.794611555836e+03 1.512014575650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32753950e-01 -7.26662606e-01 -2.52785446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000246194 0.047392199 -0.008451351 0.020881296 -0.023228592 0.012856600 0.011869146 -0.016315127 -0.000289773 -0.051667563 -0.014941183 -0.010439911 0.004483443 -0.003582727 -0.011327619 -0.001240496 0.003929726 0.000049899 0.020412232 0.011718127 0.001783949 0.009846270 0.025868897 -0.005129871 -0.001003114 -0.000307011 0.009557915 -0.005919564 0.006373256 -0.007951608 0.013321776 -0.003745849 0.005524987 0.001379211 -0.028810100 0.004639704 -0.002232118 0.000910136 0.010960623 -0.006447749 0.004972187 -0.006876379 0.010628131 0.003447369 0.003486794 -0.011823239 0.007461644 0.001351356 0.003130384 -0.006560548 0.007393588 0.000489082 0.003576231 -0.003778458 -0.005218179 -0.002641657 -0.000750722 0.006528320 -0.004157336 -0.000693192 -0.008015889 -0.001130879 0.000095815 0.004948440 -0.003571319 0.003664053 0.004326608 -0.003510068 -0.005076728 0.003498706 -0.003798068 0.001507937 -0.002234553 0.000636368 0.006200510 -0.003539516 0.002766877 -0.005022279 0.003707683 0.003824697 0.000488836 -0.005730436 0.003442038 0.001282000 -0.014132116 -0.010019288 -0.005056670 0.051667563 0.011344954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.65987501278 -1075.66026404033 -0.000389027547 -1075.66026485509 -0.000000814759 -1075.66026531601 -0.000000460917 -1075.66032976985 -0.000064453843 -1075.66033001117 -0.000000241320 -1075.66032986371 0.000000147459 -1075.66033010178 -0.000000238072 -1075.66033010778 -0.000000005995 -1075.66033010807 -0.000000000286 -1075.66033010812 -0.000000000051 -1075.66033010810 0.000000000015 -1075.66033011 12 1.071155919886e+03 -4.744346095635e+03 1.487603919069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.06626 0.39181 -0.00533 -0.01991 0.00195 -0.00786 -0.00071 -0.05694 -0.00505 -0.00242 0.02065 -0.05411 0.02433 -0.00204 0.02426 -0.01396 -0.02094 0.05859 -0.01046 -0.02640 -0.01437 -0.00137 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97455 1.01039 1.08651 0.92940 1.80321 1.78216 1.80225 0.22735 0.22896 0.22793 0.92831 0.66067 0.91062 0.97409 0.57957 0.97843 1.13230 0.85944 0.94800 0.90050 1.13107 1.01310 1.31035 0.33331 0.26458 0.52517 1.17429 0.81398 0.71643 0.67668 0.86244 0.88473 0.88423 0.07804 0.13575 0.11075 1.17435 0.81394 0.74699 0.39004 0.87824 0.90497 0.81079 -0.11104 -0.20118 0.20579 1.17441 0.81390 0.75241 0.43156 0.86161 0.79646 0.91739 -0.05651 0.11802 -0.23841 1.17424 0.81427 0.72302 0.71053 0.92882 0.91763 0.85988 0.23214 0.23112 0.13180 1.17444 0.81390 0.76764 0.37375 0.95298 0.75314 0.82761 0.06377 0.04209 0.18734 1.17435 0.81395 0.74945 0.55189 0.92741 0.91140 0.78749 0.09651 0.05982 0.23183 1.17438 0.81402 0.75131 0.55219 0.88914 0.80316 0.92142 0.13314 0.20574 0.13635 1.17438 0.81402 0.74987 0.56791 0.87728 0.80382 0.93543 0.07854 0.19322 0.20894 1.17434 0.81409 0.75017 0.54311 0.91593 0.91412 0.79913 0.14224 0.03972 0.24287 1.17447 0.81397 0.74394 0.66912 0.94628 0.74430 0.85125 0.00242 -0.04387 0.23372 1.17442 0.81414 0.75542 0.52812 0.87387 0.79416 0.93575 0.04791 0.18495 0.12570 1.17441 0.81412 0.75423 0.53373 0.88141 0.79577 0.92638 0.12471 0.19155 0.04624 1.17438 0.81410 0.75275 0.53134 0.91850 0.91440 0.78284 0.08867 0.04028 0.20534 1.17442 0.81416 0.75511 0.53979 0.89096 0.80191 0.90954 0.15617 0.21589 -0.01817 0.51493 0.29923 0.50998 0.25901 0.51010 0.26053 0.51100 0.25857 0.51004 0.20963 0.51567 0.24475 0.51775 0.23802 0.51033 0.23432 0.51586 0.25584 0.51601 0.25756 0.51158 0.23177 0.51562 0.25399 0.48404 0.16354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.072252 -0.417825 -0.337307 0.387103 0.429163 -0.723473 0.043348 -0.304109 -0.380859 -0.403407 -0.335734 -0.135599 -0.234436 -0.242557 -0.222583 -0.239788 0.185845 0.231003 0.229377 0.230429 0.280324 0.239574 0.244231 0.255345 0.228297 0.226431 0.256651 0.230389 0.352422 0.00000 -8.41350127e-01 -8.28467626e-01 -8.52568587e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1385 -2.1058 -0.2167 3.0090 -97.5429 -105.3498 -97.4959 -2.8237 1.8113 1.9741 2.5866 -5.2202 2.6336 -2.8237 1.8113 1.9741 -41.0888 -88.8469 11.2782 -35.3729 16.1906 10.9468 -33.5564 -19.3051 3.0186 1.7281 -3418.9484 -1773.6336 -552.7161 -205.1620 30.9481 -138.1623 -27.5712 -39.2264 -23.8395 -980.4820 -687.6669 -399.4930 17.4176 -14.5455 -57.9283 0 -1075.6603301 5.141E-9 8.885E-5 1.9230828,-3.8811238,1.958041,-2.0993829,1.3466727,1.4676646 C01 [X(C14H13Cl1O1)] -0.8413501 -0.8284676 -0.0852569 @ 0.000020386 0.000265534 -0.000022359 -0.000044622 0.000011275 0.000011416 -0.000052996 0.000091577 -0.000024618 0.000402599 -0.000208962 0.000112671 -0.000034856 0.000033053 0.000037473 -0.000007052 0.000012267 0.000003702 -0.000248234 0.000045185 -0.000065247 -0.000202578 0.000138885 -0.000046768 0.000031826 -0.000021131 -0.000015189 0.000112170 -0.000073717 0.000018398 0.000048690 0.000018370 0.000008635 -0.000045445 -0.000440699 0.000055223 0.000009257 -0.000000173 0.000007395 -0.000049571 0.000031730 0.000012083 0.000062028 0.000076495 -0.000005488 0.000008120 0.000003355 -0.000026965 -0.000039425 -0.000021126 -0.000015937 -0.000000330 -0.000013246 -0.000014042 -0.000002511 0.000009387 -0.000009443 -0.000017649 0.000004527 0.000002699 0.000061542 0.000013594 -0.000004297 -0.000017964 0.000006195 -0.000003339 -0.000021801 0.000031842 -0.000004022 -0.000009342 -0.000007217 -0.000004795 -0.000001512 0.000004274 -0.000008258 0.000006528 0.000002204 0.000007830 -0.000018847 -0.000014333 -0.000004552 0.000007154 0.000002010 0.000006803 0.000044438 -0.000001156 -0.000009006 219.60219999999993 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000110716 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4892.inp" -scrdir="/scratch/" chk=000110716-Freq.chk nprocshared=12 mem=21GB #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 000110716 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000420 0.000099 0.065431 0.020188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.964248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.9259048945 194 448 194 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025182 0.000000 5.363545 2.979252 0.000000 4.121671 2.490791 1.538689 0.000000 5.483925 4.392396 1.536463 2.558635 0.000000 6.042075 3.452753 1.553355 2.523815 2.595170 0.000000 4.618516 1.409460 2.575389 1.425460 3.837020 3.284429 0.000000 2.793854 3.752199 2.577060 1.416341 2.965800 3.429407 2.435186 0.000000 5.674448 4.847663 2.546354 3.174095 1.420821 3.895925 4.289057 3.441446 0.000000 5.946912 5.571208 2.593536 3.628107 1.416175 2.964429 4.982154 3.741168 2.436112 0.000000 4.105610 2.389587 3.880910 2.473856 4.996149 4.523167 1.412460 2.823667 5.319221 6.087761 0.000000 1.827649 4.197810 3.864227 2.445568 4.351077 4.610817 2.790878 1.405109 4.654668 5.112613 2.421342 0.000000 6.291464 6.254575 3.856447 4.480528 2.465144 5.051584 5.648998 4.473646 1.410217 2.821635 6.589733 5.611031 0.000000 6.537870 6.834616 3.889371 4.814856 2.461672 4.374375 6.194862 4.708754 2.814991 1.415377 7.227506 5.997417 2.441149 0.000000 2.797488 3.695608 4.398937 2.861780 5.216252 5.083446 2.445890 2.459877 5.484089 6.153309 1.409311 1.408535 6.584879 7.154069 0.000000 6.702241 7.130880 4.388815 5.168287 2.853027 5.250105 6.481526 5.024646 2.447948 2.452579 7.451047 6.222365 1.415598 1.411808 7.349996 0.000000 6.184939 2.628442 1.115688 2.162801 2.119584 2.162062 2.708216 3.411301 2.704563 3.305187 4.098275 4.575958 4.054051 4.479986 4.874964 4.784564 0.000000 5.582865 4.175403 2.202679 2.796971 2.905657 1.104180 3.711332 3.266421 4.285078 2.899604 4.740986 4.383886 5.302597 4.261200 5.031793 5.298264 3.093824 0.000000 7.033084 4.204216 2.209573 3.497462 2.846468 1.104970 4.252984 4.405005 4.131557 2.938582 5.555527 5.655747 5.141944 4.243579 6.163789 5.192901 2.509900 1.793929 0.000000 6.331406 2.893226 2.201675 2.744218 3.543039 1.104952 3.007302 3.809634 4.723052 4.060333 4.177903 4.767191 5.978428 5.471787 4.943800 6.296341 2.507715 1.775374 1.791117 0.000000 2.917247 4.655223 2.781397 2.175104 2.621226 3.577674 3.431126 1.093970 3.125134 3.069222 3.917521 2.172801 3.901357 3.855520 3.446448 4.221196 3.741761 3.240537 4.404776 4.218454 0.000000 5.681917 4.332767 2.725382 3.041719 2.178638 4.238538 3.860033 3.474774 1.097424 3.430760 4.819727 4.508217 2.173674 3.912373 5.107557 3.440261 2.583056 4.770259 4.588388 4.865075 3.468540 0.000000 6.178215 5.693979 2.821444 3.862627 2.182732 2.585607 5.154471 4.010471 3.435517 1.094803 6.255394 5.341189 3.916292 2.169175 6.344416 3.436222 3.632743 2.265804 2.467151 3.666832 3.398072 4.345097 0.000000 4.981377 2.570339 4.737832 3.452493 5.945256 5.284921 2.163295 3.917024 6.228331 7.079107 1.093669 3.424235 7.524469 8.246225 2.184203 8.447744 4.782154 5.585658 6.272507 4.763890 5.010917 5.628551 7.223099 0.000000 6.743294 6.815892 4.720596 5.195704 3.453908 6.022075 6.235079 5.157337 2.174452 3.917364 7.077861 6.147793 1.095752 3.436345 7.050376 2.181607 4.776385 6.327012 6.132816 6.888528 4.662566 2.498961 5.012041 7.957709 0.000000 7.148049 7.744115 4.768452 5.703185 3.449567 4.990209 7.098146 5.517151 3.910887 2.177048 8.110525 6.765828 3.436580 1.095917 7.976527 2.177496 5.411613 4.722351 4.754255 6.093014 4.593960 5.008268 2.488825 9.142486 4.345666 0.000000 2.932090 4.569209 5.492296 3.955249 6.277291 6.133198 3.440915 3.449408 6.481493 7.182235 2.180539 2.181509 7.518457 8.132573 1.093500 8.289204 5.949686 6.027020 7.222981 5.937687 4.346560 6.068335 7.363389 2.530899 7.915176 8.930584 0.000000 7.413280 8.203514 5.484382 6.227709 3.948655 6.315481 7.537916 5.991287 3.441999 3.446525 8.460868 7.116858 2.183736 2.180628 8.285793 1.095629 5.855300 6.319180 6.207341 7.373641 5.133462 4.346113 4.339809 9.462086 2.517324 2.512805 9.181638 0.000000 6.495449 0.989585 2.493687 2.559496 3.882471 2.947161 1.993476 3.958066 4.387845 5.039763 3.236369 4.687675 5.784968 6.297666 4.430773 6.616855 1.888452 3.854234 3.507968 2.494679 4.695464 3.954045 5.172729 3.542657 6.387961 7.199586 5.385192 7.689982 0.000000 C14H13ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:6,16,13,14,9,10,15,11,8,3,5,12,4,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s5;s5;s7;s1s8;s9;s10;s11s12;s13s14;s3;s6;s6;s6;s8;s9;s10;s11;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6048452 0.3264666 0.2458679 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= 40277 LenC2= 7295 LenP2D= 24254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.21D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.40149944215 -1075.48321235507 -0.081712912920 -1075.64964932691 -0.166436971836 -1075.64951738923 0.000131937679 -1075.65944041919 -0.009923029957 -1075.66010023326 -0.000659814072 -1075.66012960483 -0.000029371569 -1075.66013927246 -0.000009667629 -1075.66025536131 -0.000116088854 -1075.66025537853 -0.000000017220 -1075.66025549422 -0.000000115690 -1075.66025574021 -0.000000245989 -1075.66025575240 -0.000000012187 -1075.66025575276 -0.000000000361 -1075.66025575281 -0.000000000053 -1075.66025575279 0.000000000017 -1075.66025575 16 1.071156178494e+03 -4.744346440242e+03 1.487604101102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740738. IVT= 135328 IEndB= 135328 NGot= 2818572288 MDV= 2639538891 LenX= 2639538891 LenY= 2639500814 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614057. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 3.16D+02 9.33D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 7.05D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 6.09D-01 1.43D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 5.49D-04 1.99D-03. 63 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.14D-07 2.37D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 6.68D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.95D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.305 15.053 166.498 10.976 2.468 119.192 311.879 40.127 331.754 32.974 18.544 230.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1483.400S Wed Aug 9 20:41:46 2017 -100.69613 -18.80018 -9.97480 -9.96054 -9.93891 -9.92989 -9.92498 -9.92026 -9.91781 -9.91478 -9.91293 -9.91276 -9.91193 -9.91165 -9.91091 -9.90274 -9.17516 -7.00089 -6.98714 -6.98693 -0.97792 -0.80811 -0.78862 -0.76153 -0.73650 -0.68583 -0.68086 -0.66937 -0.65833 -0.59899 -0.56628 -0.54995 -0.54813 -0.52162 -0.50172 -0.47179 -0.44550 -0.42924 -0.41690 -0.41120 -0.40519 -0.39562 -0.39168 -0.37861 -0.37291 -0.35574 -0.34969 -0.34628 -0.33584 -0.33200 -0.32244 -0.31772 -0.30941 -0.30320 -0.29801 -0.26462 -0.26298 -0.23877 -0.23268 -0.22341 -0.19779 -0.05085 -0.04720 -0.04476 -0.03169 -0.00939 0.01548 0.07961 0.08403 0.08601 0.09846 0.10542 0.11935 0.12526 0.13359 0.13756 0.14073 0.14285 0.15109 0.15578 0.15715 0.16079 0.17749 0.19641 0.20418 0.20544 0.21569 0.22562 0.23676 0.24386 0.25355 0.25896 0.26654 0.27629 0.28598 0.28890 0.29992 0.31235 0.31721 0.33255 0.33812 0.34599 0.35463 0.36097 0.36463 0.36959 0.37053 0.37741 0.38111 0.39656 0.40032 0.40276 0.40809 0.41428 0.41605 0.42486 0.43405 0.43735 0.46209 0.46850 0.47611 0.48049 0.49184 0.50178 0.51752 0.53019 0.54596 0.56571 0.56777 0.60943 0.61405 0.61781 0.62278 0.62970 0.65056 0.67122 0.69351 0.69980 0.71745 0.71925 0.72702 0.75984 0.77797 0.80067 0.83498 0.87845 0.89929 0.91049 0.91334 0.92437 0.94229 0.94525 0.96903 0.99827 1.00073 1.03473 1.03522 1.05667 1.08473 1.09309 1.11279 1.12087 1.13258 1.15608 1.17760 1.19160 1.20894 1.30274 1.32261 1.34322 1.42195 1.45256 1.49198 1.71954 5.88273 5.91444 5.91781 8.82190 22.26513 22.36901 22.51978 22.54808 22.55162 22.58164 22.60144 22.63645 22.66572 22.67839 22.68350 22.70834 22.77217 22.77957 41.51604 217.72471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.072271 -0.417802 -0.337072 0.387240 0.429255 -0.723477 0.043087 -0.304063 -0.380964 -0.403402 -0.335769 -0.135570 -0.234417 -0.242597 -0.222561 -0.239803 0.185766 0.230975 0.229383 0.230414 0.280296 0.239583 0.244245 0.255333 0.228287 0.226456 0.256632 0.230397 0.352421 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 Cl O C C C C C C C C C C C C C C -0.072271 -0.065381 -0.151306 0.387240 0.429255 -0.032705 0.043087 -0.023767 -0.141381 -0.159157 -0.080437 -0.135570 -0.006130 -0.016141 0.034072 -0.009406 0.00000 9.51080857e-01 -7.03750851e-01 4.04211421e-02 1.85304560e+02 1.50526109e+01 1.66497734e+02 1.09756204e+01 2.46832723e+00 1.19191948e+02 -10.8641 -8.5156 -0.0015 0.0006 0.0013 2.1334 24.6937 30.1427 55.5575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6121 29.9435 55.5545 115.5716 120.4711 163.4685 207.6846 242.1598 258.2221 276.5619 287.3243 330.1049 344.0383 358.1532 402.2520 411.0151 452.0922 463.3580 486.1111 559.1479 587.9398 601.8031 617.1122 635.5668 704.2452 726.3893 732.2398 776.5519 789.2889 818.8369 849.7128 854.9210 895.2057 923.1504 943.9586 978.7980 980.7965 991.7584 997.4268 1026.2330 1038.7610 1059.9063 1074.8184 1079.6533 1103.1617 1146.2756 1164.7441 1174.1385 1194.5057 1212.9610 1243.5259 1273.7588 1281.2446 1298.4504 1331.7147 1378.9146 1389.7376 1390.4838 1409.6474 1437.5248 1462.0192 1474.7802 1484.3558 1487.1345 1578.1261 1593.0963 1613.8882 1617.6474 2893.9119 2984.3016 3078.1721 3087.3962 3116.6316 3127.4105 3140.4495 3152.2587 3159.6785 3161.0276 3165.7912 3180.8803 3570.7871 3.8252 4.9096 5.8554 3.6174 7.3857 5.5579 3.9436 5.2115 2.8131 2.0659 1.7214 1.2918 3.1652 14.2098 2.8144 3.6286 3.9132 3.9203 3.1016 4.1020 4.0896 4.5189 6.3952 6.3938 1.8908 3.2774 2.7590 4.1056 2.1500 1.4589 4.4147 1.2526 1.3796 1.3925 1.3400 1.5114 2.0004 4.7759 1.3457 2.1948 1.9279 2.0004 1.9127 2.0605 1.6564 1.4172 1.8275 1.0524 1.1158 2.2994 2.0101 1.5559 1.4748 1.6353 1.3112 6.5559 1.2459 4.7955 3.4143 2.1832 2.5597 1.0643 1.4887 1.4621 7.0502 6.0018 6.1241 7.0160 1.0812 1.0355 1.0998 1.1005 1.0873 1.0862 1.0919 1.0949 1.0919 1.0887 1.1012 1.0978 1.0654 0.0014 0.0026 0.0106 0.0285 0.0632 0.0875 0.1002 0.1801 0.1105 0.0931 0.0837 0.0829 0.2207 1.0739 0.2683 0.3612 0.4712 0.4959 0.4318 0.7556 0.8329 0.9643 1.4349 1.5217 0.5525 1.0189 0.8716 1.4587 0.7891 0.5763 1.8780 0.5394 0.6514 0.6992 0.7035 0.8531 1.1338 2.7677 0.7888 1.3618 1.2257 1.3240 1.3019 1.4151 1.1877 1.0972 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