Gaussian 09 GINC-KIMIK2133 CBGUSER 000052307 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18513.inp" -scrdir="/scratch/" chk=000052307.chk nprocshared=8 mem=31GB #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 000052307 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 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 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 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 12 27 3 4 7 5 16 17 6 8 6 9 10 11 12 13 18 14 19 15 20 13 21 22 23 24 15 25 26 1.4234 0.9724 1.5143 1.4131 1.3838 1.5145 1.0938 1.0938 1.4471 1.3847 1.413 1.3838 1.3849 1.396 1.4884 1.3982 1.0849 1.396 1.0843 1.3982 1.0848 1.4056 1.0875 1.0958 1.0948 1.087 1.4055 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 2 5 5 16 2 2 6 3 3 6 4 4 5 2 2 11 4 4 13 5 5 14 6 6 15 7 7 13 1 1 1 7 7 22 8 8 11 9 9 15 10 10 14 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 27 4 7 7 5 16 17 16 17 17 6 8 8 6 9 9 5 10 10 11 12 12 13 18 18 14 19 19 15 20 20 13 21 21 7 22 23 22 23 23 11 24 24 15 25 25 14 26 26 107.015 110.4977 128.0127 121.4897 101.7595 110.9752 110.9102 110.371 110.6245 111.7826 108.6176 120.5381 130.8443 110.4877 128.0082 121.5041 108.6375 130.8394 120.5231 117.9635 121.5631 120.4734 118.2568 121.6475 120.0957 117.9551 121.3153 120.7296 118.2631 121.6445 120.0925 120.8025 120.3992 118.7981 109.5067 108.5662 108.9501 110.7841 111.7508 107.1967 120.9494 119.6053 119.4452 120.8107 119.6998 119.4895 120.944 119.6153 119.4406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 27 27 27 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 16 16 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 2 2 12 12 2 2 2 11 11 11 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 7 22 23 5 16 17 5 16 17 6 8 6 8 11 12 11 12 6 9 6 9 6 9 5 10 5 10 13 18 13 18 4 10 4 10 14 19 14 19 15 20 15 20 13 21 13 21 1 22 23 1 22 23 11 24 11 24 15 25 15 25 14 26 14 26 8 24 8 24 10 26 10 26 179.6681 58.5965 -57.8321 -0.0065 -117.4323 117.684 179.9891 62.5633 -62.3203 0.002 179.9877 -179.994 -0.0083 -179.9827 -0.0231 0.0124 179.9721 0.009 -179.9928 117.8701 -62.1317 -117.8871 62.1111 0.004 179.9736 -179.9797 -0.0101 -0.0018 179.9999 179.9803 -0.018 -0.0084 -179.9818 179.9933 0.0199 179.9806 0.0002 -0.0214 179.9982 -179.9718 0.0204 -0.0052 179.9871 -0.0068 -179.8934 -179.9669 0.1465 90.0365 -150.244 -30.7783 -90.0049 29.7146 149.1803 0.0074 179.9775 -179.9944 -0.0242 0.0091 -179.9907 179.9896 -0.0102 -0.0069 179.9997 -179.9993 0.0073 -0.0031 -179.9732 179.8853 -0.0849 0.0051 179.9984 -179.9951 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6107 LenP2D= 21067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00258 0.00897 0.01368 0.01553 0.01682 0.01803 0.01860 0.01979 0.02056 0.02058 0.02090 0.02090 0.02098 0.02126 0.02206 0.02207 0.02218 0.02230 0.02247 0.04875 0.05972 0.06906 0.07108 0.08526 0.09304 0.11446 0.14005 0.15501 0.15784 0.15998 0.16000 0.16000 0.16004 0.16005 0.16132 0.21965 0.22027 0.22375 0.22698 0.23531 0.23916 0.24216 0.24852 0.25128 0.25349 0.29922 0.30315 0.33276 0.33856 0.34232 0.34407 0.34598 0.35116 0.35169 0.35173 0.35216 0.35409 0.35458 0.35636 0.37504 0.37620 0.39961 0.40585 0.42770 0.43287 0.43692 0.44415 0.45848 0.46460 0.47458 0.47851 0.48633 0.49808 0.52487 RFO step: Lambda=-8.59189015D-08. 1 2 3 0.00071603 0.00000212 0.00000000 0.00000207 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D72 D73 2.79855 1.87304 2.87770 2.69749 2.66731 2.87771 2.09584 2.08954 2.78925 2.67018 2.70020 2.65691 2.66962 2.68173 2.85875 2.66952 2.07064 2.67974 2.07167 2.67268 2.07126 2.67660 2.07294 2.09676 2.10342 2.07056 2.67905 2.07103 2.07101 1.90047 1.91924 2.25545 2.10838 1.79793 1.95730 1.93083 1.95798 1.97189 1.85077 1.89492 2.10717 2.28108 1.91902 2.26299 2.10116 1.89349 2.28497 2.10473 2.05971 2.11838 2.10476 2.06953 2.11226 2.10140 2.07746 2.10870 2.09702 2.07365 2.11107 2.09846 2.11714 2.08098 2.08504 1.89509 1.93035 1.91370 1.91537 1.91870 1.89074 2.10443 2.09277 2.08598 2.10446 2.09105 2.08767 2.10491 2.09145 2.08683 -3.05411 1.12649 -0.95750 -0.01752 -2.12637 2.09449 3.14084 1.03200 -1.03033 0.01431 -3.13318 3.14078 -0.00672 3.12547 -0.04375 0.00223 3.11620 0.01459 -3.13302 2.12297 -1.02464 -2.06920 1.06638 -0.00469 3.13589 -3.13959 0.00100 0.00581 -3.13868 3.14002 -0.00447 -0.00677 3.13571 3.14019 -0.00051 -3.13502 0.00445 0.00002 3.13949 -3.14004 0.00120 0.00044 -3.14150 0.00297 -3.13110 -3.11122 0.03790 1.01321 3.12505 -1.08029 -2.15672 -0.04488 2.03296 -0.00063 3.13627 -3.13934 -0.00244 0.00054 3.14077 -3.13895 0.00129 0.00011 -3.14121 -3.14113 0.00074 -0.00382 -3.14075 3.13023 -0.00669 -0.00061 3.14071 -3.14084 0.00048 0.00012 0.00001 0.00003 -0.00003 0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00001 -0.00010 0.00002 -0.00004 0.00000 0.00005 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00014 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00004 0.00003 0.00003 0.00005 -0.00006 -0.00008 -0.00003 0.00009 -0.00001 -0.00004 0.00006 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00029 0.00027 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00005 -0.00017 -0.00013 0.00013 0.00002 0.00020 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00410 0.00407 0.00402 -0.00023 -0.00018 -0.00028 -0.00020 -0.00015 -0.00026 0.00022 0.00019 0.00019 0.00016 -0.00020 -0.00008 -0.00017 -0.00005 0.00016 0.00022 0.00020 0.00026 0.00024 0.00030 -0.00011 -0.00027 -0.00007 -0.00024 -0.00003 -0.00001 -0.00007 -0.00004 -0.00004 0.00010 -0.00010 0.00005 -0.00010 -0.00006 -0.00003 0.00001 0.00015 0.00013 -0.00004 -0.00006 0.00006 0.00005 -0.00005 -0.00006 0.00083 0.00067 0.00100 0.00095 0.00078 0.00112 -0.00008 -0.00009 -0.00011 -0.00011 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00007 0.00008 0.00008 0.00008 0.00001 0.00001 0.00000 0.00001 0.00014 0.00003 0.00016 -0.00008 0.00013 0.00012 -0.00011 -0.00008 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 -0.00010 0.00001 -0.00008 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00003 -0.00010 0.00007 -0.00009 0.00015 -0.00029 0.00016 -0.00020 0.00025 0.00003 -0.00006 0.00003 0.00002 -0.00008 0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00016 -0.00011 0.00001 0.00009 -0.00010 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00011 -0.00011 0.00001 -0.00018 -0.00002 0.00009 0.00022 -0.00010 0.00003 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00119 0.00119 0.00144 0.00057 0.00035 0.00013 0.00032 0.00011 -0.00011 -0.00053 -0.00027 -0.00031 -0.00005 0.00035 0.00015 0.00008 -0.00012 -0.00040 -0.00029 -0.00019 -0.00008 0.00010 0.00022 0.00027 0.00039 -0.00003 0.00009 -0.00007 -0.00022 0.00026 0.00011 0.00010 -0.00001 0.00000 -0.00011 -0.00006 -0.00002 0.00007 0.00011 -0.00005 -0.00004 0.00009 0.00010 0.00001 -0.00017 0.00021 0.00002 -0.00022 -0.00039 -0.00032 -0.00043 -0.00059 -0.00053 0.00016 0.00010 0.00031 0.00024 0.00000 0.00010 -0.00005 0.00005 -0.00003 -0.00008 -0.00004 -0.00009 -0.00013 -0.00007 0.00005 0.00011 -0.00002 0.00004 -0.00011 -0.00006 0.00049 0.00002 0.00006 -0.00006 0.00009 0.00012 -0.00006 -0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00010 -0.00013 -0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00014 0.00004 -0.00014 0.00010 -0.00006 0.00020 -0.00036 0.00009 -0.00023 0.00034 0.00001 -0.00010 0.00009 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00013 0.00016 0.00003 0.00009 -0.00012 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00011 -0.00007 -0.00005 -0.00035 -0.00015 0.00022 0.00024 0.00009 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00529 0.00526 0.00546 0.00034 0.00017 -0.00015 0.00012 -0.00005 -0.00037 -0.00032 -0.00008 -0.00012 0.00011 0.00015 0.00006 -0.00009 -0.00017 -0.00024 -0.00006 0.00000 0.00018 0.00034 0.00052 0.00016 0.00012 -0.00011 -0.00015 -0.00010 -0.00023 0.00019 0.00007 0.00006 0.00010 -0.00010 -0.00006 -0.00016 -0.00007 0.00003 0.00012 0.00010 0.00009 0.00005 0.00004 0.00006 -0.00012 0.00015 -0.00003 0.00060 0.00028 0.00068 0.00052 0.00019 0.00059 0.00008 0.00001 0.00020 0.00013 0.00000 0.00011 -0.00008 0.00002 -0.00002 -0.00008 -0.00001 -0.00007 -0.00006 0.00001 0.00013 0.00020 -0.00001 0.00005 -0.00011 -0.00005 2.79905 1.87307 2.87776 2.69743 2.66740 2.87783 2.09578 2.08949 2.78924 2.67022 2.70019 2.65689 2.66960 2.68163 2.85863 2.66948 2.07064 2.67977 2.07166 2.67271 2.07125 2.67666 2.07293 2.09672 2.10335 2.07057 2.67903 2.07103 2.07101 1.90032 1.91929 2.25531 2.10847 1.79787 1.95750 1.93048 1.95807 1.97166 1.85111 1.89494 2.10707 2.28116 1.91902 2.26296 2.10119 1.89350 2.28498 2.10471 2.05968 2.11825 2.10492 2.06955 2.11235 2.10128 2.07745 2.10871 2.09703 2.07366 2.11111 2.09842 2.11710 2.08109 2.08497 1.89505 1.93000 1.91354 1.91559 1.91894 1.89083 2.10447 2.09273 2.08597 2.10445 2.09108 2.08765 2.10491 2.09145 2.08682 -3.04883 1.13175 -0.95204 -0.01718 -2.12620 2.09434 3.14096 1.03195 -1.03069 0.01400 -3.13327 3.14066 -0.00661 3.12562 -0.04369 0.00214 3.11602 0.01435 -3.13308 2.12298 -1.02446 -2.06885 1.06690 -0.00453 3.13601 -3.13969 0.00085 0.00571 -3.13891 3.14021 -0.00440 -0.00671 3.13580 3.14010 -0.00057 -3.13517 0.00438 0.00005 3.13960 -3.13994 0.00129 0.00049 -3.14146 0.00304 -3.13122 -3.11106 0.03786 1.01381 3.12533 -1.07961 -2.15620 -0.04469 2.03355 -0.00055 3.13628 -3.13914 -0.00231 0.00054 3.14087 -3.13903 0.00131 0.00010 -3.14128 -3.14114 0.00067 -0.00388 -3.14074 3.13036 -0.00650 -0.00062 3.14076 -3.14096 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.006717 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060285e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 12 27 3 4 7 5 16 17 6 8 6 9 10 11 12 13 18 14 19 15 20 13 21 22 23 24 15 25 26 1.4809 0.9912 1.5228 1.4275 1.4115 1.5228 1.1091 1.1057 1.476 1.413 1.4289 1.406 1.4127 1.4191 1.5128 1.4127 1.0957 1.4181 1.0963 1.4143 1.0961 1.4164 1.097 1.1096 1.1131 1.0957 1.4177 1.0959 1.0959 -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 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 12 3 3 4 2 2 2 5 5 16 2 2 6 3 3 6 4 4 5 2 2 11 4 4 13 5 5 14 6 6 15 7 7 13 1 1 1 7 7 22 8 8 11 9 9 15 10 10 14 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 27 4 7 7 5 16 17 16 17 17 6 8 8 6 9 9 5 10 10 11 12 12 13 18 18 14 19 19 15 20 20 13 21 21 7 22 23 22 23 23 11 24 24 15 25 25 14 26 26 108.8888 109.9645 129.2276 120.801 103.014 112.1451 110.6286 112.1839 112.9811 106.0411 108.5712 120.7317 130.6961 109.9517 129.6599 120.3876 108.4889 130.9189 120.5922 118.0127 121.3743 120.5938 118.5751 121.0235 120.4012 119.0298 120.8197 120.1504 118.8113 120.9556 120.2331 121.3032 119.2312 119.4642 108.5808 110.6008 109.6467 109.7425 109.9333 108.3314 120.575 119.9067 119.5178 120.5766 119.8086 119.6147 120.6026 119.831 119.5664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 27 27 27 4 4 4 7 7 7 3 3 7 7 3 3 4 4 2 2 16 16 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 2 2 12 12 2 2 2 11 11 11 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 12 12 12 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 7 22 23 5 16 17 5 16 17 6 8 6 8 11 12 11 12 6 9 6 9 6 9 5 10 5 10 13 18 13 18 4 10 4 10 14 19 14 19 15 20 15 20 13 21 13 21 1 22 23 1 22 23 11 24 11 24 15 25 15 25 14 26 14 26 8 24 8 24 10 26 10 -174.9878 64.5431 -54.8608 -1.0039 -121.8318 120.0055 179.9571 59.1292 -59.0335 0.8201 -179.5183 179.9534 -0.385 179.0762 -2.5068 0.1279 178.5448 0.8359 -179.5089 121.6373 -58.7075 -118.5563 61.0989 -0.2688 179.6735 -179.8851 0.0571 0.333 -179.8332 179.9099 -0.2563 -0.3878 179.6629 179.9199 -0.0294 -179.6232 0.255 0.0011 179.8793 -179.911 0.0687 0.0254 -179.9949 0.1703 -179.3987 -178.2595 2.1715 58.0526 179.0521 -61.8961 -123.571 -2.5715 116.4803 -0.0362 179.6952 -179.871 -0.1397 0.0308 179.9528 -179.8483 0.0737 0.0065 -179.9778 -179.9734 0.0423 -0.2191 -179.9515 179.349 -0.3834 -0.0349 179.9494 -179.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227721 0.000000 3.635663 1.514314 0.000000 4.473212 1.413134 2.405986 0.000000 5.024225 2.349825 1.514500 2.323262 0.000000 5.397936 2.323114 2.405856 1.447129 1.412959 0.000000 2.378310 1.383828 2.605601 2.440257 3.711729 3.641329 0.000000 4.987505 2.429569 3.718078 1.384689 3.682215 2.575378 2.839573 0.000000 6.123872 3.711703 2.605728 3.641524 1.383837 2.440284 5.047968 4.950849 0.000000 6.740232 3.682290 3.718111 2.575507 2.429406 1.384887 4.950876 3.258360 2.839490 0.000000 3.222713 2.382320 3.835713 2.776705 4.671903 4.201959 1.395989 2.439751 6.053564 5.324333 0.000000 1.423401 2.507320 3.096405 3.812244 4.515660 4.818521 1.488422 4.327979 5.702129 6.187764 2.504330 0.000000 4.460226 2.764713 4.264901 2.388648 4.659723 3.790836 2.436026 1.398236 6.013270 4.633034 1.405627 3.800180 0.000000 7.331227 4.671837 3.835784 4.202046 2.382212 2.776742 6.053497 5.324195 1.395977 2.439565 6.873352 6.893952 6.567343 0.000000 7.593926 4.659802 4.265014 3.791020 2.764633 2.388886 6.013317 4.633035 2.436002 1.398225 6.567486 7.097929 5.987664 1.405499 0.000000 3.924740 2.162249 1.093783 3.131140 2.154842 3.127817 2.968590 4.374218 2.956876 4.369043 4.247474 3.144938 4.810868 4.236280 4.802287 0.000000 3.243152 2.161480 1.093840 3.132209 2.158069 3.130549 2.966208 4.374967 2.960702 4.372550 4.245833 3.141366 4.810495 4.240581 4.806514 1.811298 0.000000 6.039412 3.423764 4.566559 2.161241 4.224152 2.905426 3.924428 1.084942 5.343469 3.109101 3.420612 5.412797 2.157210 5.441234 4.500421 5.236908 5.238258 0.000000 6.224628 4.257222 2.892319 4.478070 2.156461 3.428458 5.488242 5.837771 1.084261 3.923750 6.639543 5.880485 6.785110 2.161304 3.421176 3.009126 3.012458 6.326591 0.000000 7.273967 4.224197 4.566494 2.905434 3.423506 2.161300 5.343469 3.109099 3.924240 1.084837 5.441377 6.703407 4.500440 3.420317 2.157079 5.233335 5.236588 2.605457 5.008488 0.000000 3.319600 3.376609 4.751365 3.863770 5.707806 5.288710 2.160505 3.412721 7.082533 6.404094 1.087477 2.723037 2.152002 7.945297 7.654726 5.067598 5.064780 4.301239 7.611102 6.479328 0.000000 2.054283 3.362386 4.089079 4.543934 5.473135 5.668451 2.138615 4.823658 6.681046 7.009060 2.653195 1.095793 4.035738 7.847851 7.987968 4.001677 4.222040 5.885397 6.869855 7.437365 2.466378 0.000000 2.058343 2.687091 2.759289 4.076295 4.248191 4.825169 2.149812 4.844442 5.280029 6.203231 3.369528 1.094799 4.547231 6.558990 6.947201 2.479936 2.831141 5.912224 5.300926 6.852490 3.705279 1.763156 0.000000 5.261872 3.851535 5.351095 3.376106 5.686304 4.709117 3.413464 2.153642 7.017587 5.376350 2.158566 4.661899 1.086952 7.473153 6.765730 5.880948 5.880502 2.479262 7.828306 5.054812 2.463837 4.722397 5.482459 0.000000 8.231845 5.703474 4.744484 5.287723 3.371429 3.863476 7.077894 6.404741 2.152574 3.416910 7.942583 7.836104 7.654186 1.086893 2.158879 5.046871 5.051240 6.482156 2.488557 4.307272 9.009327 8.803089 7.425074 8.555665 0.000000 8.641320 5.686388 5.351161 4.709308 3.851402 3.376357 7.017642 5.376413 3.413341 2.153697 7.473339 8.150772 6.765795 2.158359 1.086900 5.872092 5.876462 5.054863 4.310085 2.479285 8.555257 9.022608 8.023016 7.447669 2.474773 0.000000 0.972390 4.060249 4.274811 5.368667 5.726936 6.234293 3.209955 5.919402 6.733823 7.593227 4.049181 1.944646 5.351114 8.006713 8.378444 4.388873 3.811081 6.981821 6.701962 8.175008 3.998906 2.273248 2.273651 6.119272 8.855142 9.441621 0.000000 1.2579872 0.4217997 0.3246743 -9.90066 -9.90045 -9.90003 -9.89814 -9.89779 -9.89778 -9.89708 -9.89685 -9.89651 -9.89634 -0.94534 -0.81537 -0.77458 -0.72892 -0.71047 -0.68321 -0.64701 -0.63219 -0.60940 -0.56853 -0.52847 -0.52595 -0.50631 -0.46909 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85948 0.94641 0.90175 1.24884 1.12516 1.08386 0.43038 0.33236 0.36270 1.17434 0.81361 0.75483 0.42133 0.93896 0.89793 0.76920 -0.05648 -0.00363 0.21225 1.17416 0.81411 0.72247 0.66130 0.87149 0.91593 0.93678 0.16597 0.16761 0.25015 1.17429 0.81366 0.75711 0.40489 0.91977 0.94019 0.78462 -0.08441 -0.14827 0.21399 1.17435 0.81371 0.75594 0.39283 0.91917 0.91718 0.76717 -0.07754 -0.16995 0.20082 1.17429 0.81366 0.75682 0.41340 0.93210 0.92569 0.78529 -0.06784 -0.09538 0.21124 1.17427 0.81381 0.75417 0.38166 0.93113 0.91857 0.78932 -0.20313 -0.14427 0.19254 1.17431 0.81400 0.75032 0.53569 0.93265 0.94243 0.77148 0.13534 0.13897 0.23875 1.17431 0.81400 0.74956 0.54678 0.92981 0.94748 0.77313 0.03840 0.22469 0.24039 1.17431 0.81400 0.75031 0.52943 0.92727 0.94726 0.77186 0.04337 0.20262 0.23991 1.17436 0.81400 0.75450 0.54245 0.94268 0.92215 0.76404 0.21235 0.05351 0.24750 1.17427 0.81412 0.73817 0.70067 0.94900 0.92098 0.77479 0.20882 0.18147 0.07338 1.17438 0.81410 0.75475 0.50933 0.92285 0.93686 0.76215 -0.00985 0.13016 0.24380 1.17438 0.81412 0.75584 0.50720 0.93816 0.92019 0.76305 0.12320 0.00344 0.24328 1.17438 0.81411 0.75501 0.51296 0.93611 0.92088 0.76314 0.10667 0.01743 0.24477 0.51201 0.24407 0.50928 0.22838 0.52124 0.23230 0.52183 0.22719 0.52141 0.23352 0.52004 0.24200 0.52360 0.27353 0.52522 0.27973 0.52060 0.25123 0.52048 0.25011 0.52048 0.25021 0.50066 0.15555 -0.7138 1.2948 1.6170 2.1911 -74.5033 -72.1329 -94.0645 -5.1770 -5.7350 3.7758 5.7303 8.1006 -13.8309 -5.1770 -5.7350 3.7758 -11.0790 2.7003 1.1546 -16.6614 21.1610 12.7778 3.2019 0.6595 -1.5379 -3.3594 -2780.5788 -968.7091 -160.0655 -93.4705 -52.2609 -50.0802 -3.0155 5.2592 -4.6493 -548.9745 -625.8774 -227.0187 12.9477 8.0093 2.0389 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 0 184.14919999999995 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004720 0.000000 3.131502 1.522811 0.000000 4.346133 1.427450 2.416809 0.000000 4.581117 2.383765 1.522818 2.357532 0.000000 5.129382 2.357596 2.417778 1.476010 1.428883 0.000000 2.430927 1.411480 2.651382 2.468461 3.774909 3.699473 0.000000 5.076451 2.468931 3.758530 1.413000 3.743372 2.625832 2.872292 0.000000 5.633992 3.770842 2.651171 3.691679 1.405978 2.459868 5.138978 5.023901 0.000000 6.515441 3.743751 3.758261 2.627900 2.468207 1.412703 5.033358 3.322661 2.859051 0.000000 3.561824 2.426456 3.894149 2.809057 4.745573 4.264969 1.419112 2.457093 6.150628 5.405785 0.000000 1.480931 2.550324 3.164549 3.863003 4.595903 4.896987 1.512786 4.384721 5.815370 6.292633 2.547084 0.000000 4.744989 2.818181 4.324382 2.429330 4.737390 3.857106 2.471586 1.412652 6.107203 4.712921 1.416395 3.855660 0.000000 6.915603 4.752868 3.901192 4.272582 2.433652 2.816915 6.163057 5.411314 1.418058 2.460010 6.984746 7.026776 6.674011 0.000000 7.288178 4.741152 4.327870 3.861889 2.821509 2.433481 6.118440 4.715101 2.462937 1.414322 6.670936 7.226520 6.086677 1.417693 0.000000 3.305314 2.195968 1.109072 3.194628 2.196455 3.194762 3.021072 4.467185 3.021748 4.465619 4.330326 3.176334 4.911703 4.333842 4.912773 0.000000 2.634755 2.174411 1.105737 3.165193 2.203738 3.179826 2.994998 4.431754 3.045641 4.453090 4.294997 3.185180 4.873388 4.348876 4.912964 1.769304 0.000000 6.140116 3.467038 4.605080 2.189324 4.278225 2.945672 3.968021 1.095736 5.402546 3.156694 3.450876 5.480400 2.182395 5.510196 4.563286 5.335016 5.299529 0.000000 5.663172 4.324290 2.948607 4.537833 2.181280 3.459042 5.590164 5.922841 1.096280 3.955299 6.750522 6.004118 6.892398 2.185033 3.455115 3.062690 3.100967 6.398560 0.000000 7.138252 4.279290 4.605432 2.948482 3.466778 2.188608 5.414197 3.157141 3.955103 1.096063 5.506306 6.798073 4.562364 3.452795 2.182373 5.334189 5.314527 2.637987 5.051337 0.000000 3.822412 3.421578 4.811532 3.905915 5.785520 5.360393 2.176594 3.444937 7.184927 6.496636 1.096953 2.746795 2.176687 8.064064 7.767803 5.145032 5.106879 4.349124 7.726152 6.557849 0.000000 2.140230 3.454969 4.250330 4.625672 5.642953 5.807668 2.157225 4.866436 6.898130 7.171102 2.616343 1.109555 4.031288 8.076417 8.192113 4.262348 4.251077 5.939616 7.111839 7.570358 2.346966 0.000000 2.130856 2.874179 3.172975 4.209395 4.614063 5.078024 2.162315 4.867360 5.724857 6.467725 3.250045 1.113080 4.468062 6.982812 7.296147 2.797585 3.356386 5.941229 5.809370 7.050023 3.486339 1.801922 0.000000 5.651117 3.913741 5.419148 3.426547 5.772226 4.783548 3.456423 2.177062 7.117862 5.462287 2.176232 4.722483 1.095695 7.584683 6.869083 5.992760 5.951564 2.513457 7.942342 5.122912 2.495816 4.698872 5.357183 0.000000 7.783811 5.791810 4.817880 5.366983 3.427871 3.912808 7.195763 6.501253 2.181073 3.447880 8.063006 7.977133 7.769910 1.095940 2.178650 5.146055 5.166897 6.561012 2.513486 4.351060 9.136831 9.048098 7.879594 8.676304 0.000000 8.362163 5.775115 5.422734 4.787013 3.917358 3.429422 7.128604 5.462276 3.450814 2.177946 7.580233 8.286152 6.867226 2.178120 1.095932 5.993635 5.992773 5.121329 4.353155 2.511377 8.672727 9.230024 8.365522 7.552685 2.500038 0.000000 0.991172 3.901998 3.847172 5.282514 5.328991 6.006696 3.291011 6.030173 6.269109 7.398191 4.382954 2.031247 5.642269 7.609670 8.095607 3.807843 3.286260 7.103364 6.150718 8.065573 4.492834 2.434465 2.362599 6.514341 8.415129 9.180359 0.000000 1.1618497 0.4317921 0.3213405 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6555 NPrTT= 33762 LenC2= 6107 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.852138899085 -614.931328119520 -0.079189220435 -615.071593840253 -0.140265720732 -615.078637642922 -0.007043802670 -615.083859157572 -0.005221514650 -615.083976819085 -0.000117661512 -615.084003367923 -0.000026548838 -615.084089301875 -0.000085933952 -615.084089252025 0.000000049851 -615.084089628739 -0.000000376714 -615.084089722452 -0.000000093714 -615.084089736052 -0.000000013599 -615.084089736428 -0.000000000376 -615.084089736462 -0.000000000034 -615.084089736480 -0.000000000018 -615.084089736 15 6.129159305519e+02 -3.240425026723e+03 1.108024136908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80847630e-01 5.09394595e-01 6.36196430e-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 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 0.000950314 0.002162344 -0.034263795 0.007677517 0.008480484 0.000367500 0.004666794 -0.013202453 -0.002061782 0.000030432 0.007209063 0.000419608 -0.010461631 0.007513599 0.001337355 -0.003296177 0.004834607 0.000683248 -0.007514054 0.005544824 0.003323259 -0.001805208 -0.013942588 -0.001450414 0.001060222 0.006744688 0.000729524 0.008978305 -0.010592510 -0.001517339 -0.006863489 -0.014106185 -0.000314878 -0.001437758 -0.002324375 0.019701554 -0.007752949 -0.006053922 -0.000712344 0.014600890 -0.000838773 -0.000838940 0.009858799 -0.002211215 -0.000786143 -0.002488620 0.009324628 0.004089739 -0.003763456 0.009118624 -0.001363023 0.004431778 -0.005814635 -0.000706057 0.000349457 0.007782506 0.000699060 -0.000672780 -0.007439343 -0.000741209 -0.006183160 0.001047927 0.000371941 -0.006711746 -0.006313126 0.008839135 0.008382686 0.004182412 0.009036147 -0.003034709 -0.005315895 -0.000368127 0.005974002 0.002246680 -0.000113778 0.005533334 -0.002845222 -0.000610417 -0.010508792 0.014807856 -0.003749823 0.034263795 0.007516022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.095782403086 -615.095829040757 -0.000046637670 -615.095828958751 0.000000082006 -615.095829769071 -0.000000810320 -615.095829873384 -0.000000104313 -615.095829905363 -0.000000031978 -615.095829905699 -0.000000000337 -615.095829905734 -0.000000000035 -615.095829905740 -0.000000000007 -615.095829905734 0.000000000006 -615.095829906 10 6.119242503222e+02 -3.220026411260e+03 1.098498695293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762400 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85947 0.94645 0.92446 1.25854 1.02441 1.14150 0.49268 0.25948 0.42213 1.17438 0.81367 0.75286 0.44935 0.92504 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0.00616 0.24980 1.17442 0.81414 0.75473 0.52414 0.92810 0.91472 0.75938 0.10484 0.01413 0.24974 0.50566 0.26511 0.50140 0.21737 0.51623 0.24409 0.51659 0.24151 0.51644 0.24682 0.51634 0.25569 0.51688 0.27173 0.51348 0.28671 0.51622 0.25895 0.51618 0.26015 0.51621 0.25940 0.49037 0.16345 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 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 -0.461511 0.111490 -0.667443 0.215944 0.304985 0.147620 0.377364 -0.420891 -0.429841 -0.386124 -0.476446 -0.502018 -0.223946 -0.237894 -0.238328 0.229235 0.281231 0.239684 0.241894 0.236742 0.227973 0.211395 0.199810 0.224835 0.223669 0.224390 0.346180 0.00000 -5.42503696e-01 4.57953576e-01 5.68472386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3789 1.1640 1.4449 2.3117 -71.9436 -72.2710 -94.3070 -5.2216 -4.9211 3.6668 7.5636 7.2362 -14.7998 -5.2216 -4.9211 3.6668 -19.8445 5.5871 -0.5459 -17.6986 18.8620 7.7987 -0.6491 1.2963 -0.2671 -4.4929 -2739.8831 -1016.4085 -150.2041 -84.9832 -8.2648 -76.9086 7.0075 40.1780 9.6166 -567.2950 -618.5518 -242.8217 17.0668 12.0021 -6.8042 0 -615.0958299 2.132E-9 3.842E-5 5.6233426,5.3799627,-11.0033053,-3.8821016,-3.6586985,2.7261978 C01 [X(C14H12O1)] -0.5425037 0.4579536 0.5684724 @ 0.000008621 0.000059677 -0.000115536 0.000047758 -0.000084573 -0.000046039 -0.000035824 0.000125997 0.000080299 0.000021024 0.000051001 0.000024701 0.000046929 -0.000035154 -0.000026945 -0.000009771 0.000004703 -0.000000951 -0.000073719 -0.000002816 -0.000013021 -0.000035540 -0.000011590 0.000004218 -0.000023322 0.000011460 0.000005759 -0.000023836 -0.000000006 0.000001715 -0.000010155 0.000085887 -0.000005897 0.000012246 -0.000126092 0.000134022 0.000047365 -0.000025542 -0.000004082 0.000011522 -0.000010846 -0.000003524 0.000009779 0.000009972 0.000001417 0.000010233 -0.000025172 -0.000015137 0.000007432 -0.000047025 -0.000009960 -0.000013313 -0.000006582 -0.000007310 -0.000000880 -0.000005589 0.000003607 0.000005825 0.000001403 -0.000001593 0.000004858 -0.000015374 0.000000100 0.000002291 0.000017332 -0.000014244 -0.000017899 0.000017837 -0.000017896 -0.000001495 -0.000000256 -0.000001453 0.000001856 -0.000005828 0.000006530 -0.000000887 -0.000002036 0.000004116 0.000008904 0.000019211 0.000017104 184.14919999999995 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052307 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19746.inp" -scrdir="/scratch/" chk=000052307-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 000052307 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 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 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 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 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| 0.000135 0.000042 0.009708 0.002045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.741095e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.5076089036 174 408 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004719 0.000000 3.131501 1.522811 0.000000 4.346133 1.427451 2.416809 0.000000 4.581117 2.383766 1.522818 2.357532 0.000000 5.129382 2.357597 2.417778 1.476010 1.428882 0.000000 2.430927 1.411480 2.651382 2.468461 3.774909 3.699473 0.000000 5.076451 2.468931 3.758530 1.413000 3.743372 2.625832 2.872292 0.000000 5.633992 3.770843 2.651171 3.691679 1.405978 2.459868 5.138979 5.023902 0.000000 6.515441 3.743752 3.758262 2.627900 2.468207 1.412703 5.033359 3.322661 2.859052 0.000000 3.561824 2.426455 3.894149 2.809057 4.745573 4.264969 1.419112 2.457093 6.150628 5.405785 0.000000 1.480931 2.550324 3.164549 3.863003 4.595904 4.896987 1.512786 4.384722 5.815371 6.292634 2.547084 0.000000 4.744989 2.818181 4.324382 2.429330 4.737390 3.857107 2.471586 1.412652 6.107204 4.712922 1.416395 3.855661 0.000000 6.915602 4.752868 3.901192 4.272581 2.433651 2.816915 6.163057 5.411314 1.418058 2.460010 6.984745 7.026776 6.674011 0.000000 7.288177 4.741152 4.327870 3.861888 2.821508 2.433480 6.118440 4.715101 2.462937 1.414321 6.670935 7.226520 6.086676 1.417693 0.000000 3.305314 2.195967 1.109071 3.194628 2.196456 3.194761 3.021071 4.467185 3.021749 4.465619 4.330325 3.176334 4.911702 4.333841 4.912773 0.000000 2.634754 2.174410 1.105737 3.165193 2.203738 3.179825 2.994997 4.431754 3.045641 4.453091 4.294996 3.185180 4.873388 4.348876 4.912963 1.769304 0.000000 6.140116 3.467039 4.605080 2.189324 4.278225 2.945672 3.968021 1.095736 5.402547 3.156694 3.450875 5.480400 2.182395 5.510196 4.563285 5.335016 5.299529 0.000000 5.663172 4.324290 2.948607 4.537832 2.181280 3.459041 5.590163 5.922841 1.096279 3.955299 6.750522 6.004118 6.892398 2.185032 3.455114 3.062691 3.100967 6.398559 0.000000 7.138252 4.279291 4.605432 2.948482 3.466778 2.188609 5.414198 3.157141 3.955104 1.096062 5.506305 6.798073 4.562364 3.452795 2.182373 5.334189 5.314527 2.637987 5.051337 0.000000 3.822412 3.421577 4.811531 3.905914 5.785520 5.360392 2.176594 3.444937 7.184927 6.496636 1.096953 2.746795 2.176687 8.064063 7.767802 5.145031 5.106879 4.349124 7.726151 6.557849 0.000000 2.140231 3.454969 4.250330 4.625672 5.642953 5.807668 2.157225 4.866436 6.898131 7.171103 2.616343 1.109556 4.031287 8.076417 8.192113 4.262348 4.251077 5.939616 7.111839 7.570358 2.346965 0.000000 2.130857 2.874179 3.172975 4.209395 4.614063 5.078024 2.162316 4.867360 5.724858 6.467726 3.250045 1.113080 4.468063 6.982812 7.296147 2.797585 3.356387 5.941229 5.809370 7.050024 3.486338 1.801923 0.000000 5.651117 3.913741 5.419148 3.426547 5.772226 4.783548 3.456424 2.177062 7.117863 5.462287 2.176232 4.722483 1.095695 7.584683 6.869083 5.992759 5.951563 2.513457 7.942342 5.122912 2.495816 4.698872 5.357183 0.000000 7.783811 5.791810 4.817880 5.366983 3.427871 3.912807 7.195763 6.501253 2.181073 3.447879 8.063006 7.977133 7.769911 1.095941 2.178650 5.146056 5.166898 6.561012 2.513487 4.351060 9.136831 9.048099 7.879594 8.676304 0.000000 8.362163 5.775115 5.422735 4.787013 3.917358 3.429422 7.128604 5.462276 3.450814 2.177945 7.580232 8.286152 6.867226 2.178121 1.095933 5.993634 5.992773 5.121329 4.353155 2.511376 8.672727 9.230024 8.365522 7.552684 2.500038 0.000000 0.991173 3.901997 3.847171 5.282514 5.328991 6.006696 3.291011 6.030173 6.269109 7.398191 4.382954 2.031247 5.642268 7.609670 8.095606 3.807843 3.286260 7.103364 6.150718 8.065573 4.492834 2.434465 2.362599 6.514341 8.415129 9.180359 0.000000 C14H12O 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 0 184.14919999999995 AuxInfo=1/0/N:14,15,13,9,11,10,8,3,12,5,7,6,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3/rA:27OC3CC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s4;s5;s6;s7;s1s7;s8s11;s9;s10s14;s3;s3;s8;s9;s10;s11;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1618496 0.4317921 0.3213405 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= 6555 NPrTT= 33762 LenC2= 6107 LenP2D= 20974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.13D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.884894633629 -614.953642682985 -0.068748049357 -615.081243351283 -0.127600668298 -615.091139590112 -0.009896238829 -615.095610353490 -0.004470763378 -615.095681644795 -0.000071291306 -615.095712620926 -0.000030976131 -615.095714195535 -0.000001574609 -615.095821056596 -0.000106861061 -615.095821360018 -0.000000303422 -615.095821320609 0.000000039409 -615.095821467910 -0.000000147301 -615.095821473932 -0.000000006022 -615.095821474429 -0.000000000497 -615.095821474466 -0.000000000037 -615.095821474468 -0.000000000002 -615.095821474 16 6.119242805400e+02 -3.220026316046e+03 1.098498605128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 4160749568 MDV= 4044729488 LenX= 4044729488 LenY= 4044698771 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.29D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 7.38D+01 2.38D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 3.79D-01 7.63D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 1.07D-04 8.61D-04. 57 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 2.16D-08 1.35D-05. 9 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 3.58D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.54D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.118 10.306 169.319 5.092 -5.874 69.294 418.644 19.970 355.550 12.218 -16.931 110.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.900S 2017-05-18T16:29:24.000+02:00 -18.76240 -9.95203 -9.91111 -9.90758 -9.90692 -9.90662 -9.90577 -9.90315 -9.90279 -9.90255 -9.90161 -9.90143 -9.90116 -9.90068 -9.89996 -0.92599 -0.80363 -0.76488 -0.72198 -0.70234 -0.67561 -0.64337 -0.62843 -0.60442 -0.56376 -0.52374 -0.52113 -0.50315 -0.45887 -0.45370 -0.43531 -0.43014 -0.40203 -0.39462 -0.39011 -0.38436 -0.36975 -0.36532 -0.35750 -0.34964 -0.32057 -0.31136 -0.30903 -0.30539 -0.29684 -0.28709 -0.27708 -0.24924 -0.22548 -0.21653 -0.21236 -0.19127 -0.05787 -0.04162 -0.02632 0.00140 0.04221 0.08261 0.09436 0.09969 0.10223 0.11405 0.12462 0.12831 0.13424 0.13797 0.14209 0.14897 0.16289 0.16677 0.18081 0.18721 0.19694 0.20908 0.21745 0.22274 0.23269 0.23537 0.25793 0.26768 0.27390 0.28288 0.28675 0.28991 0.30492 0.30900 0.31396 0.31761 0.33086 0.33465 0.33864 0.36392 0.36664 0.37186 0.37303 0.37648 0.38189 0.38559 0.39948 0.40428 0.41109 0.42296 0.42366 0.42783 0.43732 0.44572 0.45366 0.45689 0.47438 0.48332 0.51022 0.52183 0.53290 0.53863 0.54761 0.56765 0.56974 0.59750 0.60750 0.61539 0.63024 0.65403 0.65822 0.66908 0.70936 0.72715 0.72928 0.76192 0.79552 0.82385 0.84122 0.85939 0.88702 0.91207 0.92377 0.94155 0.95062 0.97421 0.98869 0.99506 1.00513 1.01186 1.02574 1.08802 1.13901 1.14581 1.15071 1.16153 1.18838 1.20222 1.22617 1.24515 1.26013 1.28066 1.34457 1.44487 1.45777 1.48743 1.63526 22.27994 22.45964 22.53543 22.56803 22.58866 22.61380 22.62933 22.66116 22.67425 22.71781 22.73070 22.74834 22.80125 22.82918 41.46953 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 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 -0.461500 0.111491 -0.667479 0.215937 0.305060 0.147567 0.377413 -0.420950 -0.429803 -0.386148 -0.476478 -0.502012 -0.223936 -0.237900 -0.238329 0.229255 0.281244 0.239697 0.241889 0.236746 0.227978 0.211390 0.199812 0.224826 0.223664 0.224388 0.346179 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 O C C C C C C C C C C C C C C -0.115322 0.111491 -0.156980 0.215937 0.305060 0.147567 0.377413 -0.181253 -0.187914 -0.149402 -0.248500 -0.090810 0.000890 -0.014236 -0.013940 0.00000 5.69759602e-01 -4.28850181e-01 5.64477979e-01 2.26117831e+02 1.03062251e+01 1.69318947e+02 5.09186956e+00 -5.87356824e+00 6.92938135e+01 -5.4301 -2.1077 -0.0003 -0.0002 0.0007 6.4694 58.3490 81.6340 111.4882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3476 81.6273 111.4851 149.1897 188.2289 232.3001 255.9104 266.3201 278.4429 348.4020 422.6506 437.8514 470.7776 480.9361 517.6099 549.0646 570.7820 617.2478 626.5381 692.3730 707.1882 734.6641 766.0699 793.6546 807.4552 831.3030 869.4202 885.9464 907.1679 927.2749 947.8354 959.4201 976.7540 984.5523 989.4457 1021.1141 1057.9658 1077.3447 1109.9750 1124.6865 1163.9985 1167.5696 1180.6885 1184.2176 1194.2943 1202.4500 1227.6744 1257.7227 1290.5053 1307.0924 1382.0429 1388.1301 1403.2733 1428.9017 1435.3621 1452.7863 1468.2978 1473.5513 1488.9414 1590.3873 1603.8166 1613.7360 1622.6725 2927.0822 2980.7742 2989.2506 3039.6830 3118.5208 3119.6008 3126.9118 3131.5067 3140.5834 3155.5366 3159.6276 3554.1183 4.1523 4.2146 4.1842 4.0585 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