Gaussian 09 GINC-KIMIK2019 CBGUSER 000267332 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30651.inp" -scrdir="/scratch/" chk=000267332.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267332 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 14 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 15.9949146 14.0030740 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 0 2 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 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 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 15 5 6 17 4 5 8 6 10 7 11 9 18 12 19 12 15 13 20 14 21 22 14 23 24 16 25 26 27 1.2138 1.4167 1.4121 1.0007 1.4513 1.4417 1.394 1.4385 1.3967 1.3971 1.402 1.3986 1.0856 1.3943 1.0883 1.4116 1.5006 1.3937 1.0885 1.3923 1.0844 1.0951 1.4095 1.0882 1.0906 1.5027 1.097 1.097 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 5 5 9 3 3 12 7 7 12 4 4 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 9 15 15 15 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 17 17 5 8 8 6 10 10 3 7 7 4 11 11 9 18 18 12 19 19 12 15 15 13 20 20 14 21 21 9 22 22 14 23 23 13 24 24 9 16 16 25 26 27 26 27 27 108.2467 125.7291 126.0242 106.921 133.7299 119.3491 107.0274 133.5486 119.424 108.7917 129.2422 121.9661 109.0132 129.1986 121.7881 117.3378 120.7762 121.8859 118.6461 120.4866 120.8673 121.0883 121.9183 116.9934 118.7279 120.1992 121.0728 117.1494 121.421 121.4296 121.6126 120.0944 118.293 121.1927 119.7367 119.0707 121.7179 119.3554 118.9267 121.0309 120.8336 118.1355 111.8924 111.8968 110.5497 108.1418 107.0582 107.0569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 6 6 2 2 3 3 2 2 4 4 5 5 18 18 3 3 19 19 7 7 15 15 7 7 12 12 4 4 20 20 6 6 21 21 10 10 23 23 1 1 1 9 9 9 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 7 3 7 4 11 4 11 6 10 6 10 2 7 2 7 12 19 12 19 2 11 2 11 13 20 13 20 9 18 9 18 14 21 14 21 12 15 12 15 9 22 9 22 8 22 8 22 1 16 1 16 14 23 14 23 13 24 13 24 11 24 11 24 25 26 27 25 26 27 -0.0005 179.999 -179.9936 0.0058 0.0006 179.9996 179.9937 -0.0073 0.0003 -179.9994 -179.9995 0.0008 0.0001 -179.9994 179.9999 0.0005 179.9993 -0.0007 -0.0004 179.9995 -0.0006 -179.9996 179.9992 0.0002 179.9991 -0.0007 -0.0006 179.9996 -179.9995 0.0031 -0.0001 -179.9976 -179.9985 0.0012 0.0003 -179.9999 -0.0002 -179.9991 179.9972 -0.0017 0.0001 -179.9992 -179.9998 0.0008 0.0002 179.9996 179.9991 -0.0015 -179.9584 0.0409 0.0426 -179.958 0.0006 -179.9992 -179.9996 0.0007 -0.0003 179.9994 179.9999 -0.0003 -0.0001 -179.9999 179.9996 -0.0001 -119.2115 119.2431 0.0151 60.7892 -60.7563 -179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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= 7021 NPrTT= 36415 LenC2= 6345 LenP2D= 21594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.92D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.00743 0.00758 0.01501 0.01591 0.01623 0.01665 0.01744 0.01764 0.01777 0.01813 0.02019 0.02038 0.02067 0.02079 0.02083 0.02118 0.02131 0.02144 0.02144 0.02153 0.02166 0.07315 0.07440 0.14594 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16046 0.16609 0.20708 0.22014 0.22496 0.22687 0.23573 0.24322 0.24564 0.24696 0.25000 0.25083 0.26063 0.29987 0.32277 0.33547 0.34012 0.34046 0.34242 0.34357 0.34746 0.34998 0.35034 0.35047 0.35360 0.35500 0.35743 0.38077 0.41856 0.42254 0.42261 0.42339 0.42675 0.42924 0.45327 0.45438 0.46074 0.46266 0.46510 0.47619 0.48844 0.78319 RFO step: Lambda=-1.13767955D-06. 1 2 3 0.00115785 0.00000278 0.00000000 0.00000206 0.00000082 0.00000082 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 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 2.39565 2.65651 2.65402 1.92254 2.75177 2.72161 2.67794 2.72077 2.67552 2.65791 2.66652 2.68363 2.06898 2.65345 2.06986 2.70557 2.83764 2.66416 2.07016 2.66719 2.07008 2.06808 2.69240 2.06946 2.07070 2.88803 2.09012 2.09011 2.07928 1.91102 2.18714 2.18502 1.86627 2.33957 2.07734 1.86630 2.33329 2.08360 1.89008 2.26035 2.13275 1.89110 2.26327 2.12881 2.05969 2.11208 2.11142 2.08003 2.10385 2.09930 2.09764 2.12577 2.05977 2.07641 2.10547 2.10131 2.05054 2.12419 2.10846 2.11891 2.11797 2.04630 2.10827 2.09230 2.08261 2.11874 2.08175 2.08270 2.10918 2.09649 2.07751 1.93772 1.93770 1.90041 1.87889 1.90431 1.90431 0.00000 -3.14159 -3.14156 0.00004 0.00000 3.14159 3.14156 -0.00003 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00002 -3.14158 3.14159 0.00000 0.00000 3.14159 -0.00003 3.14157 3.14157 -0.00002 -0.00001 -3.14158 3.14158 0.00002 0.00003 -3.14159 -3.14157 0.00000 3.14083 0.00049 -0.00076 -3.14110 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -2.09622 2.09750 0.00064 1.04413 -1.04534 3.14099 0.00005 0.00017 0.00011 -0.00009 -0.00009 0.00008 -0.00009 0.00010 -0.00009 -0.00012 -0.00006 0.00004 -0.00003 -0.00010 -0.00001 -0.00004 -0.00033 -0.00005 -0.00001 0.00000 -0.00005 0.00005 -0.00006 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00016 0.00007 0.00009 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00002 0.00007 0.00000 -0.00007 0.00008 -0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00012 0.00010 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00003 -0.00008 0.00010 0.00019 0.00022 -0.00005 -0.00014 -0.00011 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00002 0.00007 -0.00003 0.00002 0.00034 -0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00005 0.00002 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 0.00007 0.00003 -0.00008 0.00000 -0.00004 0.00007 0.00040 0.00027 -0.00015 -0.00027 0.00020 -0.00016 0.00026 -0.00016 -0.00026 -0.00012 0.00012 -0.00005 -0.00021 0.00000 -0.00006 -0.00101 -0.00010 0.00000 0.00002 -0.00013 0.00015 -0.00011 -0.00004 -0.00005 -0.00008 -0.00004 -0.00001 0.00009 -0.00063 0.00026 0.00037 -0.00002 -0.00019 0.00022 -0.00008 -0.00005 0.00013 0.00035 -0.00005 -0.00029 0.00039 -0.00020 -0.00019 0.00008 -0.00019 0.00011 0.00003 -0.00021 0.00019 0.00011 -0.00051 0.00039 0.00001 -0.00016 0.00014 -0.00003 -0.00022 0.00025 -0.00014 0.00006 0.00008 -0.00012 0.00004 0.00008 0.00018 0.00003 -0.00021 -0.00015 -0.00023 0.00038 0.00132 0.00154 -0.00055 -0.00042 -0.00098 -0.00099 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00014 0.00014 0.00008 0.00009 0.00005 -0.00006 0.00006 -0.00006 -0.00013 -0.00001 -0.00013 -0.00002 0.00351 -0.00271 0.00351 -0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00221 -0.00357 -0.00295 0.00396 0.00260 0.00322 0.00041 0.00039 0.00026 -0.00020 -0.00031 0.00019 -0.00016 0.00028 -0.00019 -0.00028 -0.00014 0.00010 -0.00008 -0.00031 -0.00003 -0.00001 -0.00143 -0.00014 -0.00003 -0.00002 -0.00016 0.00013 -0.00016 -0.00006 -0.00007 -0.00014 -0.00006 -0.00003 0.00000 -0.00059 0.00027 0.00032 -0.00001 -0.00018 0.00018 -0.00007 -0.00003 0.00011 0.00032 -0.00002 -0.00029 0.00035 -0.00016 -0.00019 0.00012 -0.00014 0.00003 0.00006 -0.00026 0.00020 0.00005 -0.00058 0.00052 0.00003 -0.00014 0.00011 -0.00001 -0.00018 0.00019 -0.00012 0.00020 -0.00007 -0.00010 0.00003 0.00007 0.00017 0.00002 -0.00019 -0.00013 -0.00060 0.00071 0.00126 0.00147 -0.00072 -0.00041 -0.00082 -0.00083 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00013 0.00014 0.00008 0.00009 0.00005 -0.00006 0.00006 -0.00006 -0.00012 -0.00001 -0.00013 -0.00002 0.00346 -0.00269 0.00347 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00222 -0.00350 -0.00292 0.00389 0.00260 0.00318 2.39606 2.65690 2.65429 1.92234 2.75146 2.72180 2.67777 2.72105 2.67532 2.65764 2.66637 2.68373 2.06891 2.65314 2.06983 2.70556 2.83621 2.66402 2.07013 2.66717 2.06992 2.06822 2.69224 2.06940 2.07063 2.88789 2.09006 2.09008 2.07928 1.91043 2.18741 2.18534 1.86627 2.33939 2.07752 1.86622 2.33326 2.08371 1.89040 2.26033 2.13246 1.89145 2.26311 2.12862 2.05981 2.11193 2.11144 2.08010 2.10359 2.09950 2.09770 2.12519 2.06030 2.07643 2.10533 2.10142 2.05052 2.12401 2.10865 2.11879 2.11817 2.04623 2.10818 2.09234 2.08267 2.11891 2.08176 2.08251 2.10906 2.09589 2.07823 1.93898 1.93917 1.89969 1.87847 1.90348 1.90348 -0.00001 3.14158 -3.14157 0.00002 0.00002 -3.14158 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00001 0.00001 3.14159 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00000 -3.14159 3.14153 -0.00001 -0.00006 3.14158 -3.14158 0.00000 0.00001 3.14159 0.00011 -3.14148 -3.14153 0.00007 0.00004 3.14154 -3.14154 -0.00004 -0.00010 3.14158 3.14149 -0.00002 -3.13889 -0.00220 0.00271 3.13940 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -2.09844 2.09400 -0.00228 1.04801 -1.04274 -3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000060 0.006162 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531494e-06 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 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 15 5 6 17 4 5 8 6 10 7 11 9 18 12 19 12 15 13 20 14 21 22 14 23 24 16 25 26 27 1.2677 1.4058 1.4044 1.0174 1.4562 1.4402 1.4171 1.4398 1.4158 1.4065 1.4111 1.4201 1.0949 1.4041 1.0953 1.4317 1.5016 1.4098 1.0955 1.4114 1.0954 1.0944 1.4248 1.0951 1.0958 1.5283 1.106 1.106 1.1003 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 5 5 9 3 3 12 7 7 12 4 4 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 9 15 15 15 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 17 17 5 8 8 6 10 10 3 7 7 4 11 11 9 18 18 12 19 19 12 15 15 13 20 20 14 21 21 9 22 22 14 23 23 13 24 24 9 16 16 25 26 27 26 27 27 109.4935 125.314 125.1925 106.9296 134.0475 119.0229 106.9308 133.6877 119.3815 108.2939 129.5085 122.1976 108.3522 129.6757 121.9721 118.0116 121.0131 120.9753 119.1771 120.5418 120.2811 120.186 121.7976 118.0164 118.9694 120.6347 120.396 117.4871 121.7069 120.806 121.4048 121.3509 117.2444 120.7952 119.8802 119.3246 121.3948 119.2753 119.3299 120.8474 120.1199 119.0327 111.0231 111.022 108.8854 107.6522 109.1087 109.109 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 17 17 5 5 17 17 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 6 6 2 2 3 3 2 2 4 4 5 5 18 18 3 3 19 19 7 7 15 15 7 7 12 12 4 4 20 20 6 6 21 21 10 10 23 23 1 1 1 9 9 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 3 7 3 7 4 11 4 11 6 10 6 10 2 7 2 7 12 19 12 19 2 11 2 11 13 20 13 20 9 18 9 18 14 21 14 21 12 15 12 15 9 22 9 22 8 22 8 22 1 16 1 16 14 23 14 23 13 24 13 24 11 24 11 24 25 26 27 25 26 -0.0002 180.0002 -179.9983 0.0021 0.0 -180.0 179.9981 -0.0019 -0.0002 -180.0001 -180.0001 0.0001 0.0003 -180.0001 -179.9999 -0.0002 -180.0 -0.0004 0.0002 179.9998 0.0001 180.0002 180.0 0.0 -180.0002 -0.0001 0.0 -179.9999 180.0005 0.0002 0.0009 180.0006 -180.0 0.0 0.0 180.0 -0.0016 -180.0015 -180.0013 -0.0012 -0.0008 180.0005 -180.0005 0.0009 0.0016 180.0003 180.0015 0.0002 -180.0437 0.0281 -0.0437 180.0282 0.0 180.0 -180.0001 -0.0001 0.0 180.0001 -180.0 0.0 0.0 -180.0 180.0 0.0 -120.1045 120.1779 0.0369 59.8242 -59.8934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107062 0.000000 4.991898 2.324089 0.000000 6.443111 2.320927 1.451331 0.000000 4.754926 1.416737 1.441660 2.324371 0.000000 6.986534 1.412103 2.323399 1.438458 2.292155 0.000000 3.629439 2.542260 2.482487 3.661044 1.397059 3.659720 0.000000 4.169929 3.632863 1.394010 2.616619 2.447787 3.704222 2.864689 0.000000 2.367046 3.753841 2.802644 4.222774 2.387970 4.632291 1.398579 2.449556 0.000000 7.484034 3.632003 2.617355 1.396748 3.707697 2.448293 5.007841 3.377274 5.406465 0.000000 8.385667 2.542062 3.663837 2.481827 3.664952 1.401994 4.997057 5.007917 6.027389 2.863285 0.000000 2.775588 4.167974 2.398144 3.816069 2.769251 4.644674 2.446951 1.394343 1.411625 4.737877 6.026788 0.000000 8.782590 4.168202 3.817737 2.400962 4.649609 2.773471 6.027214 4.737659 6.614809 1.393700 2.447139 6.070917 0.000000 9.170916 3.745320 4.216197 2.795106 4.628509 2.384420 6.018533 5.397847 6.869812 2.442090 1.392285 6.605734 1.409477 0.000000 1.213754 5.068148 4.300657 5.723286 3.788538 6.072537 2.535178 3.787652 1.500620 6.895360 7.453421 2.483445 8.115042 8.350324 0.000000 2.366681 5.378057 5.233001 6.555053 4.348464 6.598030 2.951926 5.023989 2.576216 7.844469 7.900993 3.846338 8.947172 8.967481 1.502747 0.000000 6.524708 1.000705 3.289191 3.286831 2.159708 2.158149 2.897456 4.542213 4.253424 4.542419 2.899993 4.907196 4.909354 4.248351 5.398312 5.432652 0.000000 3.992933 2.853506 3.467364 4.485247 2.163858 4.181071 1.085568 3.950215 2.176799 5.871521 5.395362 3.440136 6.765477 6.563144 2.787709 2.607156 2.825516 0.000000 4.818566 4.484407 2.160336 2.951479 3.442786 4.268168 3.952961 1.088308 3.437169 3.252748 5.433302 2.164645 4.644225 5.554949 4.648080 5.980630 5.444242 5.038504 0.000000 7.412882 4.480797 2.946278 2.159892 4.266607 3.440860 5.428750 3.247100 5.557813 1.088469 3.951745 4.639317 2.166355 3.432614 6.991137 8.098163 5.441623 6.393129 2.776625 0.000000 8.947382 2.864750 4.495176 3.469869 4.196430 2.174061 5.406859 5.878282 6.582214 3.947650 1.084366 6.773502 3.434472 2.165369 7.931005 8.190345 2.841714 5.602276 6.402155 5.036106 0.000000 2.417437 5.262729 3.396170 4.753942 3.863831 5.691087 3.422266 2.162133 2.158109 5.515169 7.056580 1.095122 6.889789 7.546786 2.638284 4.133924 5.995859 4.326068 2.501859 5.235101 7.838388 0.000000 9.633888 5.255810 4.745444 3.390072 5.687053 3.861325 7.047947 5.504440 7.545825 2.151982 3.419057 6.879531 1.088176 2.158986 9.039561 9.941258 5.991895 7.822259 5.229358 2.495271 4.316636 7.611183 0.000000 10.250438 4.668894 5.305592 3.885306 5.659990 3.379275 7.038160 6.483748 7.937525 3.417299 2.148645 7.696253 2.159429 1.090620 9.410125 9.976501 5.034338 7.517913 6.604997 4.317522 2.492507 8.635415 2.465732 0.000000 3.094919 5.157567 5.287131 6.521119 4.275768 6.427366 2.938914 5.250750 2.886856 7.843041 7.672715 4.203844 8.871523 8.793756 2.165906 1.097044 5.109804 2.407842 6.246762 8.179175 7.885926 4.619869 9.888624 9.769637 0.000000 3.095119 5.156600 5.286899 6.520782 4.275067 6.426661 2.938012 5.250923 2.886680 7.842872 7.671938 4.204140 8.871216 8.793186 2.165947 1.097026 5.108505 2.406207 6.247127 8.179227 7.884947 4.620493 9.888417 9.769018 1.776635 0.000000 2.511646 6.479843 6.251807 7.606824 5.434498 7.694407 4.040909 5.910321 3.505906 8.869091 9.002216 4.634920 10.005143 10.059395 2.152850 1.101850 6.516783 3.694444 6.799029 9.063693 9.287906 4.706731 10.983888 11.073528 1.768261 1.768233 0.000000 1.7910771 0.2729728 0.2372256 -9.91725 -9.91702 -9.91399 -9.91314 -9.91156 -9.90953 -9.90891 -9.90872 -9.90264 -9.90023 -9.89240 -0.97248 -0.90515 -0.78688 -0.78095 -0.72624 -0.69413 -0.68476 -0.67135 -0.65656 -0.60289 -0.56561 -0.55589 -0.53320 -0.50890 -0.49234 -0.46452 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1.12763 1.14378 1.16782 1.18863 1.21201 1.24365 1.27283 1.31118 1.40122 1.44431 1.46885 1.49300 1.67056 22.27080 22.44786 22.50962 22.55102 22.57472 22.58009 22.61508 22.63209 22.66455 22.68238 22.73232 22.75571 22.78665 22.82028 31.51718 41.55179 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 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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 1.13245 0.85923 0.97341 0.84248 1.25653 1.19363 0.95471 0.34402 0.28841 0.34472 1.15908 0.83117 0.81847 0.74629 0.95945 0.99136 1.18051 0.15753 0.17389 0.47753 1.17428 0.81377 0.75236 0.43596 0.91802 0.91628 0.80249 -0.11740 -0.10974 0.22254 1.17426 0.81379 0.74963 0.42575 0.91953 0.90780 0.81687 -0.11427 -0.12048 0.22830 1.17434 0.81382 0.75948 0.32363 0.90316 0.86900 0.81562 -0.08638 -0.01446 0.20478 1.17436 0.81386 0.76234 0.32024 0.88118 0.89297 0.80992 -0.07161 -0.00841 0.20379 1.17426 0.81395 0.74091 0.58604 0.91918 0.94754 0.79179 0.08614 0.19213 0.25952 1.17432 0.81398 0.74787 0.55812 0.93051 0.94512 0.76398 0.07949 0.15641 0.23868 1.17434 0.81389 0.75392 0.45448 0.90635 0.92422 0.79035 -0.12283 -0.28671 0.22869 1.17433 0.81401 0.75097 0.54163 0.92568 0.94717 0.76252 0.06400 0.18452 0.23542 1.17428 0.81412 0.74561 0.52324 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0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.176572 0.000000 5.075628 2.306814 0.000000 6.531675 2.306239 1.456175 0.000000 4.834245 1.405764 1.440212 2.327240 0.000000 7.071294 1.404447 2.326904 1.439769 2.294844 0.000000 3.698414 2.543663 2.492226 3.674873 1.406508 3.670487 0.000000 4.233752 3.636551 1.417104 2.645376 2.462264 3.731503 2.877593 0.000000 2.411254 3.778318 2.841084 4.266221 2.423045 4.672564 1.420114 2.473171 0.000000 7.589294 3.636888 2.640666 1.415822 3.729635 2.465301 5.040942 3.419373 5.467568 0.000000 8.478828 2.548340 3.677739 2.493093 3.675802 1.411060 5.014426 5.046444 6.075808 2.881800 0.000000 2.829611 4.187790 2.433089 3.855146 2.800570 4.683335 2.472085 1.404145 1.431727 4.790458 6.075436 0.000000 8.903674 4.190859 3.855564 2.434269 4.686056 2.805116 6.074127 4.795927 6.691330 1.409814 2.473285 6.140045 0.000000 9.288500 3.768250 4.250833 2.825029 4.660659 2.412802 6.059226 5.456326 6.942057 2.464599 1.411414 6.674951 1.424759 0.000000 1.267721 5.088002 4.341280 5.767261 3.819439 6.107708 2.553202 3.821092 1.501614 6.960261 7.495225 2.514838 8.192912 8.419313 0.000000 2.426356 5.418561 5.293960 6.616854 4.400635 6.648156 2.994378 5.083337 2.611118 7.927907 7.953686 3.906785 9.041195 9.048654 1.528279 0.000000 6.595623 1.017365 3.288155 3.287039 2.159780 2.157417 2.899903 4.559686 4.280381 4.559918 2.902850 4.937101 4.939231 4.271477 5.415743 5.462593 0.000000 4.054751 2.868684 3.485648 4.506495 2.182619 4.197921 1.094859 3.972447 2.194511 5.912167 5.415948 3.470611 6.818574 6.607668 2.795285 2.629875 2.832908 0.000000 4.880249 4.494379 2.187566 2.987908 3.463220 4.303306 3.972879 1.095321 3.464556 3.300037 5.480967 2.173107 4.707625 5.620842 4.687774 6.046518 5.469305 5.067738 0.000000 7.528059 4.493765 2.981902 2.187534 4.299640 3.465861 5.474102 3.298303 5.629538 1.095482 3.977250 4.700196 2.179572 3.458139 7.071204 8.198130 5.468717 6.446349 2.832280 0.000000 9.045093 2.887299 4.518826 3.492076 4.216309 2.194507 5.430043 5.925999 6.636111 3.977211 1.095437 6.830678 3.467284 2.185339 7.974845 8.240882 2.851788 5.625686 6.459507 5.072638 0.000000 2.449023 5.282053 3.437450 4.802033 3.893975 5.734058 3.442042 2.183641 2.163814 5.580407 7.110893 1.094383 6.970644 7.625053 2.661535 4.183378 6.023342 4.348318 2.525861 5.312179 7.899221 0.000000 9.760945 5.285160 4.789872 3.429842 5.729772 3.900010 7.101439 5.568221 7.628509 2.173742 3.454562 6.953655 1.095111 2.181171 9.125417 10.043596 6.029076 7.882174 5.298256 2.509675 4.358028 7.699178 0.000000 10.371151 4.694877 5.344754 3.920632 5.693940 3.409657 7.079672 6.548415 8.012235 3.448632 2.169185 7.770401 2.181768 1.095765 9.480374 10.055933 5.056987 7.561292 6.679352 4.351887 2.508304 8.719607 2.497844 0.000000 3.156557 5.179528 5.327158 6.560725 4.308157 6.455367 2.963583 5.293441 2.910275 7.903969 7.702038 4.251586 8.941959 8.850675 2.184439 1.106044 5.120365 2.414406 6.296888 8.257097 7.912975 4.660001 9.967240 9.823929 0.000000 3.156939 5.180195 5.327903 6.561509 4.308837 6.456109 2.964140 5.294138 2.910742 7.904785 7.702780 4.252153 8.942784 8.851467 2.184421 1.106039 5.120930 2.414776 6.297597 8.257914 7.913662 4.660460 9.968082 9.824718 1.785658 0.000000 2.521190 6.518490 6.297961 7.656674 5.478193 7.738974 4.075194 5.946702 3.517097 8.938546 9.051745 4.667094 10.088140 10.134266 2.152878 1.100306 6.551428 3.721492 6.839431 9.146476 9.339295 4.724394 11.073968 11.148121 1.797441 1.797441 0.000000 1.7637245 0.2676917 0.2327604 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= 176 176 176 176 176 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 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= 7021 NPrTT= 36415 LenC2= 6333 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.936914195375 -668.956602157214 -0.019687961839 -669.123855173709 -0.167253016495 -669.158492787747 -0.034637614038 -669.204077339795 -0.045584552048 -669.206250412753 -0.002173072957 -669.206544111784 -0.000293699032 -669.206593091124 -0.000048979340 -669.206597311361 -0.000004220236 -669.206627874960 -0.000030563599 -669.206627942206 -0.000000067246 -669.206628034149 -0.000000091943 -669.206628087706 -0.000000053557 -669.206628098813 -0.000000011107 -669.206628099361 -0.000000000548 -669.206628099375 -0.000000000015 -669.206628099381 -0.000000000005 -669.206628099 17 6.665137205037e+02 -3.496866469218e+03 1.191322912108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21293767e+00 1.48582798e+00 6.51487085e-04 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 7 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 0.047539689 -0.062191853 -0.000038185 0.000177460 -0.028893375 0.000002007 -0.010451850 0.015896242 -0.000001411 0.009743634 0.011970722 -0.000001562 -0.010932844 0.005061613 -0.000001938 0.008875241 0.004325018 -0.000000024 -0.008124514 0.007718319 0.000006125 0.002531423 -0.008726345 0.000001021 0.013969307 -0.001695713 0.000004383 0.002429655 -0.009061691 0.000000981 0.007764255 0.006351973 -0.000001145 0.003038251 -0.014839400 -0.000001773 -0.009587270 -0.006744046 0.000001195 -0.013519755 -0.000077690 0.000000807 -0.042857501 0.047867285 0.000022566 0.012590022 0.012833224 0.000011353 0.000758420 0.014806652 -0.000001594 0.002918256 0.005268563 -0.000001034 -0.000864570 -0.004655715 0.000000987 -0.000131623 -0.004899481 0.000000782 -0.002199535 0.007083700 -0.000000466 0.001388982 0.001766774 -0.000001075 -0.003710929 -0.003132055 0.000000189 -0.003426527 0.001170874 -0.000000151 -0.003962074 0.003094368 0.003889485 -0.003965501 0.003104441 -0.003890532 0.000009896 -0.003402405 -0.000000991 0.062191853 0.013096480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.214360431671 -669.214368031493 -0.000007599822 -669.214336870109 0.000031161384 -669.214397820660 -0.000060950551 -669.214399098532 -0.000001277871 -669.214399178431 -0.000000079899 -669.214399198675 -0.000000020244 -669.214399199406 -0.000000000731 -669.214399199516 -0.000000000110 -669.214399199531 -0.000000000015 -669.214399200 10 6.658383190257e+02 -3.479073275523e+03 1.182812477485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746695 -14.052578 -9.985724 -9.956961 -9.955915 -9.923103 -9.922108 -9.920878 -9.918701 -9.917169 -9.915247 -9.914600 -9.914302 -9.908308 -9.905372 -9.898012 -0.940902 -0.910714 -0.782148 -0.776501 -0.723773 -0.692270 -0.683415 -0.669298 -0.654036 -0.602678 -0.564187 -0.557255 -0.533906 -0.508372 -0.491964 -0.464153 -0.442457 -0.426789 -0.417501 -0.398767 -0.398517 -0.395820 -0.393731 -0.392280 -0.390754 -0.355890 -0.351960 -0.331687 -0.330499 -0.325857 -0.311232 -0.309706 -0.307157 -0.295393 -0.259878 -0.237828 -0.205908 -0.196739 -0.193161 -0.094849 -0.047177 -0.039621 -0.016681 0.016814 0.045597 0.075878 0.093337 0.094754 0.100778 0.117274 0.123779 0.129128 0.131674 0.134021 0.135602 0.150999 0.159160 0.171669 0.177972 0.187318 0.194001 0.208400 0.214288 0.223684 0.229416 0.235446 0.248920 0.249514 0.260539 0.263209 0.278016 0.284174 0.286423 0.298745 0.309214 0.313453 0.315405 0.328837 0.339193 0.345875 0.348450 0.357613 0.357671 0.363019 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2.491139 2.486053 2.637189 2.776125 2.987925 2.782559 2.906385 2.841691 2.941171 2.846433 2.885789 2.894966 2.525853 2.960583 2.955292 2.790355 2.719497 2.817577 2.586741 2.741487 2.674026 2.827804 2.818155 2.804090 2.760135 2.823382 2.902050 2.938830 3.964324 5.113185 57.411754 57.409339 57.413030 57.409729 57.404496 57.409660 57.400255 57.399140 57.389424 57.397195 57.394941 57.401792 57.384486 57.381025 80.071635 105.844729 6.658383190257D+02 PT719.400S Fri Mar 2 16:41:19 2018 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 N 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 -0.189582 -0.495266 0.191422 0.198826 0.236997 0.221357 -0.511449 -0.408472 0.363299 -0.400238 -0.380409 -0.406331 -0.256730 -0.210367 0.110654 -0.819527 0.301093 0.253368 0.243786 0.242162 0.241759 0.273687 0.229246 0.228436 0.239913 0.239870 0.262497 0.00000 -9.92310 -9.92211 -9.92088 -9.91870 -9.91717 -9.91525 -9.91460 -9.91430 -9.90831 -9.90537 -9.89801 -0.94090 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182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74669 -14.05258 -9.98572 -9.95696 -9.95591 -9.92310 -9.92211 -9.92088 -9.91870 -9.91717 -9.91525 -9.91460 -9.91430 -9.90831 -9.90537 -9.89801 -0.94090 -0.91071 -0.78215 -0.77650 -0.72377 -0.69227 -0.68341 -0.66930 -0.65404 -0.60268 -0.56419 -0.55726 -0.53391 -0.50837 -0.49196 -0.46415 -0.44246 -0.42679 -0.41750 -0.39877 -0.39852 -0.39582 -0.39373 -0.39228 -0.39075 -0.35589 -0.35196 -0.33169 -0.33050 -0.32586 -0.31123 -0.30971 -0.30716 -0.29539 -0.25988 -0.23783 -0.20591 -0.19674 -0.19316 -0.09485 -0.04718 -0.03962 -0.01668 0.01681 0.04560 0.07588 0.09334 0.09475 0.10078 0.11727 0.12378 0.12913 0.13167 0.13402 0.13560 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13255 0.85915 0.97654 0.86727 1.23718 1.17362 0.95150 0.35997 0.31116 0.35900 1.15908 0.83117 0.81871 0.74726 0.96260 0.98927 1.17925 0.14370 0.18585 0.47253 1.17430 0.81379 0.75050 0.46151 0.91242 0.91175 0.79989 -0.12303 -0.10303 0.22450 1.17428 0.81382 0.74798 0.44576 0.91343 0.90379 0.81549 -0.12010 -0.11959 0.23025 1.17433 0.81385 0.75946 0.32153 0.90213 0.87168 0.81688 -0.09163 -0.01744 0.20503 1.17435 0.81388 0.76214 0.32369 0.87922 0.89449 0.81022 -0.07404 -0.00838 0.20437 1.17430 0.81398 0.74009 0.60181 0.91101 0.93916 0.78724 0.08494 0.18725 0.26291 1.17436 0.81401 0.74762 0.56933 0.92129 0.93773 0.76012 0.07426 0.15316 0.24274 1.17438 0.81393 0.75282 0.47270 0.89728 0.91537 0.78627 -0.14134 -0.27147 0.23181 1.17437 0.81404 0.75057 0.55750 0.91544 0.94074 0.75713 0.06131 0.18201 0.23935 1.17432 0.81415 0.74445 0.53808 0.90140 0.93649 0.79796 0.03287 0.16924 0.26022 1.17437 0.81403 0.75088 0.56604 0.93410 0.92853 0.74817 0.12709 0.12549 0.22827 1.17439 0.81416 0.75177 0.52817 0.92292 0.91404 0.77246 0.07881 0.03985 0.25648 1.17443 0.81416 0.75629 0.53404 0.93394 0.90972 0.75254 0.11317 -0.02464 0.24681 1.17466 0.81383 0.79195 0.35333 0.90317 0.88564 0.66054 0.07379 0.06289 0.18134 1.17420 0.81426 0.72609 0.71919 0.93544 0.88280 0.91799 0.25466 0.16938 0.19918 0.49231 0.20100 0.51581 0.23804 0.51514 0.24600 0.51550 0.24658 0.51463 0.25041 0.50931 0.21513 0.51555 0.25818 0.51558 0.25864 0.50549 0.25871 0.50549 0.25874 0.50591 0.23153 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 N 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 -0.227935 -0.489414 0.177399 0.194903 0.244169 0.220065 -0.502673 -0.394620 0.368248 -0.392459 -0.369186 -0.396978 -0.253054 -0.210443 0.098860 -0.793188 0.306696 0.246148 0.238857 0.237920 0.234958 0.275555 0.226263 0.225780 0.235805 0.235765 0.262558 0.00000 -1.37283000e+00 1.53197991e+00 -2.56786105e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4894 3.8939 -0.0007 5.2286 -102.1450 -76.5805 -98.3335 10.3599 -0.0038 0.0005 -9.7920 15.7725 -5.9805 10.3599 -0.0038 0.0005 -145.0358 6.4316 0.0310 -19.9398 55.4233 -0.0026 11.2305 -0.3225 0.0064 0.0050 -5242.1466 -743.4066 -113.1430 229.0711 -0.0548 -50.0788 -0.0075 0.0370 -0.0041 -933.2237 -912.8256 -177.5043 0.0185 0.0046 -8.9035 0 -669.2143992 8.164E-9 1.059E-4 -7.2801026,11.726453,-4.4463504,7.7023151,-0.0028196,0.0003643 C01 [X(C14H11N1O1)] -1.37283 1.5319799 -0.0002568 @ 0.000048425 -0.000024491 -0.000054383 -0.000034005 0.000465246 0.000000830 0.000014481 -0.000127221 -0.000001080 -0.000010369 -0.000195513 0.000000497 0.000137033 -0.000035189 0.000003205 -0.000045399 -0.000037227 -0.000000190 -0.000062403 0.000016416 -0.000005771 0.000060199 0.000065555 0.000002836 0.000328431 -0.000183558 -0.000042567 -0.000007304 0.000067404 0.000000241 -0.000021387 0.000034588 -0.000000522 -0.000129765 0.000049723 -0.000005580 -0.000017907 0.000014274 -0.000000117 0.000064380 -0.000052307 -0.000000079 -0.000334129 0.000133955 0.000154609 -0.000334253 -0.000267806 -0.000048226 -0.000000205 -0.000091889 0.000000440 -0.000031427 -0.000016462 -0.000002471 -0.000026758 0.000018002 -0.000000008 0.000024346 0.000009374 -0.000000030 0.000044972 -0.000048347 0.000000012 0.000033165 -0.000032920 0.000001074 0.000017359 0.000008336 -0.000000010 0.000014060 -0.000028735 0.000000128 0.000120187 0.000100361 -0.000040251 0.000123872 0.000118659 0.000038989 0.000024402 0.000039773 -0.000001576 198.15589999999992 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000267332 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31049.inp" -scrdir="/scratch/" chk=000267332-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267332 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 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000465 0.000109 0.003027 0.000866 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.605834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.2080755886 182 428 182 55 55 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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.176571 0.000000 5.075627 2.306814 0.000000 6.531675 2.306239 1.456175 0.000000 4.834245 1.405765 1.440212 2.327240 0.000000 7.071294 1.404447 2.326905 1.439769 2.294844 0.000000 3.698414 2.543663 2.492226 3.674873 1.406507 3.670487 0.000000 4.233752 3.636551 1.417104 2.645376 2.462264 3.731504 2.877593 0.000000 2.411254 3.778317 2.841084 4.266221 2.423044 4.672564 1.420114 2.473171 0.000000 7.589294 3.636888 2.640667 1.415823 3.729636 2.465302 5.040943 3.419374 5.467569 0.000000 8.478828 2.548340 3.677740 2.493093 3.675803 1.411060 5.014426 5.046445 6.075808 2.881801 0.000000 2.829612 4.187790 2.433088 3.855146 2.800570 4.683335 2.472086 1.404144 1.431728 4.790458 6.075436 0.000000 8.903674 4.190859 3.855564 2.434269 4.686056 2.805116 6.074127 4.795927 6.691330 1.409814 2.473285 6.140045 0.000000 9.288499 3.768249 4.250833 2.825029 4.660659 2.412801 6.059226 5.456325 6.942057 2.464599 1.411414 6.674950 1.424759 0.000000 1.267721 5.088002 4.341279 5.767260 3.819438 6.107708 2.553202 3.821091 1.501614 6.960261 7.495225 2.514838 8.192912 8.419313 0.000000 2.426356 5.418562 5.293960 6.616854 4.400635 6.648157 2.994379 5.083337 2.611118 7.927908 7.953687 3.906786 9.041195 9.048654 1.528279 0.000000 6.595623 1.017365 3.288155 3.287039 2.159780 2.157417 2.899902 4.559686 4.280381 4.559919 2.902850 4.937101 4.939231 4.271478 5.415742 5.462593 0.000000 4.054752 2.868684 3.485647 4.506495 2.182619 4.197921 1.094859 3.972447 2.194511 5.912167 5.415948 3.470612 6.818575 6.607668 2.795286 2.629875 2.832907 0.000000 4.880248 4.494379 2.187566 2.987907 3.463219 4.303306 3.972879 1.095321 3.464556 3.300037 5.480967 2.173107 4.707625 5.620842 4.687774 6.046518 5.469305 5.067738 0.000000 7.528059 4.493765 2.981902 2.187534 4.299640 3.465861 5.474102 3.298304 5.629538 1.095482 3.977249 4.700196 2.179571 3.458138 7.071204 8.198130 5.468717 6.446349 2.832280 0.000000 9.045093 2.887299 4.518826 3.492077 4.216309 2.194506 5.430043 5.925999 6.636111 3.977212 1.095437 6.830678 3.467284 2.185339 7.974845 8.240882 2.851788 5.625686 6.459507 5.072638 0.000000 2.449022 5.282052 3.437449 4.802033 3.893974 5.734057 3.442042 2.183640 2.163813 5.580406 7.110892 1.094382 6.970644 7.625052 2.661534 4.183378 6.023341 4.348317 2.525861 5.312179 7.899221 0.000000 9.760945 5.285160 4.789873 3.429842 5.729772 3.900010 7.101439 5.568221 7.628510 2.173742 3.454562 6.953655 1.095110 2.181171 9.125417 10.043596 6.029076 7.882174 5.298256 2.509675 4.358028 7.699178 0.000000 10.371151 4.694877 5.344754 3.920632 5.693940 3.409657 7.079672 6.548416 8.012235 3.448632 2.169185 7.770401 2.181768 1.095766 9.480374 10.055933 5.056987 7.561292 6.679352 4.351887 2.508304 8.719607 2.497844 0.000000 3.156557 5.179528 5.327157 6.560725 4.308157 6.455367 2.963583 5.293441 2.910275 7.903970 7.702038 4.251586 8.941959 8.850675 2.184439 1.106044 5.120364 2.414407 6.296888 8.257097 7.912974 4.660001 9.967240 9.823929 0.000000 3.156938 5.180194 5.327902 6.561508 4.308836 6.456109 2.964140 5.294138 2.910741 7.904786 7.702780 4.252153 8.942784 8.851466 2.184421 1.106039 5.120930 2.414776 6.297597 8.257913 7.913662 4.660459 9.968082 9.824717 1.785658 0.000000 2.521190 6.518491 6.297961 7.656674 5.478193 7.738974 4.075195 5.946703 3.517097 8.938546 9.051745 4.667095 10.088140 10.134266 2.152879 1.100306 6.551428 3.721493 6.839431 9.146477 9.339296 4.724394 11.073969 11.148121 1.797441 1.797441 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,10,11,12,8,7,15,9,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s5;s3;s7;s4;s6;s8s9;s10;s11s13;s1s9;s15;s2;s7;s8;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7637244 0.2676917 0.2327604 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= 7021 NPrTT= 36415 LenC2= 6333 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.956220752879 -668.943828489788 0.012392263091 -669.123572555336 -0.179744065548 -669.138829059886 -0.015256504550 -669.208131724669 -0.069302664783 -669.213452995402 -0.005321270733 -669.214233690928 -0.000780695527 -669.214340504998 -0.000106814069 -669.214349185039 -0.000008680042 -669.214393026049 -0.000043841010 -669.214393021131 0.000000004918 -669.214393218307 -0.000000197175 -669.214393254648 -0.000000036342 -669.214393273318 -0.000000018670 -669.214393274777 -0.000000001459 -669.214393274817 -0.000000000040 -669.214393274820 -0.000000000003 -669.214393274830 -0.000000000010 -669.214393275 18 6.658383705007e+02 -3.479073382733e+03 1.182812543368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 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= 8.32D-15 1.19D-09 XBig12= 9.88D+02 2.58D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.70D+02 2.48D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 8.82D-01 1.13D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.80D-04 2.34D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 5.84D-08 2.54D-05. 12 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 6.04D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 2.71D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.765 -4.425 159.813 0.006 0.002 66.856 604.626 -34.560 369.354 0.007 0.015 101.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.500S Fri Mar 2 16:47:30 2018 -18.74669 -14.05258 -9.98572 -9.95696 -9.95591 -9.92310 -9.92211 -9.92088 -9.91870 -9.91717 -9.91524 -9.91460 -9.91430 -9.90831 -9.90537 -9.89801 -0.94090 -0.91071 -0.78215 -0.77650 -0.72377 -0.69227 -0.68341 -0.66930 -0.65404 -0.60268 -0.56419 -0.55725 -0.53391 -0.50837 -0.49196 -0.46415 -0.44246 -0.42679 -0.41750 -0.39877 -0.39852 -0.39582 -0.39373 -0.39228 -0.39075 -0.35589 -0.35196 -0.33169 -0.33050 -0.32586 -0.31123 -0.30971 -0.30716 -0.29539 -0.25988 -0.23783 -0.20591 -0.19674 -0.19316 -0.09485 -0.04718 -0.03962 -0.01668 0.01682 0.04560 0.07588 0.09334 0.09476 0.10078 0.11727 0.12378 0.12913 0.13168 0.13402 0.13560 0.15100 0.15916 0.17167 0.17797 0.18732 0.19400 0.20840 0.21429 0.22369 0.22942 0.23545 0.24893 0.24952 0.26055 0.26321 0.27802 0.28419 0.28643 0.29874 0.30921 0.31345 0.31541 0.32884 0.33920 0.34588 0.34846 0.35762 0.35768 0.36302 0.36760 0.37260 0.37896 0.38611 0.39162 0.39935 0.40856 0.41185 0.41990 0.43169 0.43245 0.44328 0.44844 0.46094 0.48092 0.48209 0.48807 0.49842 0.53537 0.55268 0.55671 0.58754 0.59168 0.59876 0.60371 0.61132 0.63408 0.63801 0.64877 0.68021 0.69646 0.73519 0.74649 0.76758 0.79722 0.81557 0.82398 0.84471 0.87690 0.89044 0.89866 0.92282 0.94356 0.94640 0.97330 0.98894 1.00514 1.02959 1.06071 1.06461 1.07647 1.09509 1.10577 1.12448 1.13993 1.16841 1.18455 1.21015 1.23748 1.26270 1.30251 1.39298 1.43549 1.45842 1.48808 1.66923 22.26722 22.44518 22.50319 22.54520 22.56900 22.57477 22.60804 22.62302 22.65445 22.66995 22.72100 22.74120 22.76796 22.80405 31.51256 41.54732 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 N 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 -0.227940 -0.489411 0.177409 0.194886 0.244150 0.220091 -0.502682 -0.394605 0.368284 -0.392455 -0.369211 -0.396990 -0.253048 -0.210439 0.098868 -0.793184 0.306697 0.246137 0.238856 0.237919 0.234959 0.275551 0.226261 0.225778 0.235802 0.235762 0.262557 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 O N C C C C C C C C C C C C C C -0.227940 -0.182714 0.177409 0.194886 0.244150 0.220091 -0.256545 -0.155750 0.368284 -0.154537 -0.134251 -0.121439 -0.026787 0.015338 0.098868 -0.059063 0.00000 1.35220377e+00 -1.55023351e+00 -2.56902909e-04 3.06765271e+02 -4.42506245e+00 1.59812763e+02 5.81083379e-03 2.27797043e-03 6.68560520e+01 -3.8722 -2.4911 -0.0007 -0.0003 0.0003 8.5735 55.3388 61.7494 133.1714 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 55.2672 61.7483 133.1709 145.2863 156.4095 175.1832 228.6830 306.2660 311.1800 316.9560 408.0441 423.8822 449.6173 492.2859 500.3267 529.5561 532.6891 554.1265 569.7753 590.0947 647.5290 655.4083 704.4090 737.3105 747.7909 755.2854 781.9633 851.4263 856.6247 860.9147 875.7324 910.0522 940.6092 943.6256 977.3842 987.1049 989.0427 1016.1512 1025.5779 1065.3139 1109.5644 1132.4421 1169.3109 1206.9578 1223.1543 1238.6073 1261.2877 1297.7196 1324.5526 1338.8316 1363.6115 1388.0920 1413.2748 1448.7128 1452.9497 1459.2783 1463.3772 1490.0915 1491.4504 1562.8317 1587.9792 1595.2523 1622.4063 1640.0277 2984.1705 3069.6964 3125.3787 3128.4681 3136.4926 3139.8536 3146.7394 3149.3727 3166.5907 3167.1424 3609.9177 3.7664 7.5872 5.0416 3.7067 1.0577 4.8020 4.1543 4.4648 8.1206 5.0800 3.5196 2.9870 2.9739 5.7286 1.1508 4.6685 3.2133 6.6359 3.5379 4.5536 6.3699 3.0933 5.6255 2.5800 5.9208 1.6774 2.7713 1.3565 5.1231 1.6154 1.5453 4.5485 1.3954 2.0096 1.3157 1.3404 7.1057 2.0440 1.8355 1.9840 1.8249 1.3815 1.0830 1.9175 1.8567 1.7202 2.2842 2.0074 3.3276 1.7759 1.2967 3.9370 4.2825 1.1401 3.3148 3.2761 1.0500 3.3232 3.6859 7.0235 6.4786 7.9053 6.7204 7.8740 1.0372 1.0971 1.0992 1.0854 1.0892 1.0890 1.0912 1.0954 1.0989 1.0969 1.0802 0.0068 0.0170 0.0527 0.0461 0.0152 0.0868 0.1280 0.2467 0.4633 0.3007 0.3453 0.3162 0.3542 0.8180 0.1697 0.7713 0.5372 1.2005 0.6767 0.9342 1.5736 0.7829 1.6446 0.8264 1.9507 0.5638 0.9984 0.5794 2.2150 0.7054 0.6982 2.2195 0.7274 1.0543 0.7405 0.7695 4.0953 1.2435 1.1375 1.3266 1.3237 1.0438 0.8724 1.6458 1.6366 1.5549 2.1410 1.9918 3.4397 1.8755 1.4206 4.4695 5.0396 1.4099 4.1229 4.1104 1.3248 4.3475 4.8307 10.1072 9.6254 11.8529 10.4224 12.4781 5.4418 6.0912 6.3259 6.2587 6.3130 6.3255 6.3662 6.4014 6.4921 6.4826 8.2941 3.2409 0.4447 1.3752 1.6352 1.2246 1.1875 3.2064 2.3791 3.9291 0.0082 1.0372 7.7397 1.2494 17.4962 97.3586 1.0697 5.6165 0.2930 3.9814 11.4980 6.5214 4.5339 5.4854 42.9655 0.1649 67.1595 12.8024 25.2112 1.3521 10.2438 28.0713 6.2740 2.3572 35.3411 0.0028 1.1021 9.5178 3.4416 0.9272 1.7323 18.4772 1.4861 3.0493 41.5657 46.8397 15.1379 120.9953 165.6145 61.9126 84.3327 74.3226 3.0012 12.2156 43.3840 34.0653 4.8417 19.9719 50.4417 17.0281 151.7873 7.4414 92.6803 25.0988 28.2981 4.5061 14.2833 20.3233 0.7217 3.4539 4.3340 7.2829 29.2727 19.0178 21.4551 50.6339 8 7 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 0.00 0.00 0.21 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.35 0.00 0.00 0.18 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.13 0.00 0.00 -0.02 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