Gaussian 09 GINC-KIMIK2106 CBGUSER 000148891 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26200.inp" -scrdir="/scratch/" chk=000148891.chk nprocshared=8 mem=21GB #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 000148891 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 16 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 18 16 12 16 28 4 6 19 20 5 8 7 9 7 10 11 12 21 13 22 14 23 15 24 13 25 15 26 27 17 18 29 1.2226 1.3959 1.3958 1.0182 1.5144 1.5143 1.0939 1.0938 1.413 1.3839 1.4471 1.3849 1.4129 1.384 1.3849 1.396 1.0795 1.3983 1.0849 1.396 1.0843 1.3983 1.0849 1.4056 1.0879 1.4056 1.0867 1.087 1.4483 1.2006 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 4 4 4 6 6 19 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 1 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 28 28 6 19 20 19 20 20 5 8 8 7 9 9 7 10 10 6 11 11 12 21 21 13 22 22 14 23 23 15 24 24 8 13 13 12 25 25 15 26 26 14 27 27 2 17 17 128.039 115.2222 116.7388 101.7547 110.7445 110.7495 110.7524 110.7506 111.6848 110.4932 128.0039 121.5028 108.6268 120.5287 130.8444 110.4974 128.0055 121.4971 108.6279 130.8417 120.5304 117.9519 117.0724 124.9757 118.2603 121.6303 120.1095 117.9604 121.3198 120.7197 118.2605 121.6433 120.0962 119.6201 119.565 120.8148 120.9415 118.7923 120.2663 120.8059 119.7 119.4941 120.9457 119.6107 119.4436 128.0779 117.59 114.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 16 17 16 17 17 18 17 18 18 29 18 29 28 25 28 25 -1 -1 -2 -2 180.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.992 180.0296 180.009 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 16 16 28 28 12 12 28 28 6 6 19 19 20 20 4 4 19 19 20 20 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 2 2 8 8 10 10 26 26 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 8 13 8 13 1 17 1 17 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 21 12 21 6 11 6 11 13 22 13 22 5 11 5 11 14 23 14 23 15 24 15 24 2 13 2 13 12 25 12 25 15 26 15 26 14 27 14 27 9 25 9 25 11 27 11 27 0.0275 -179.9911 -179.9911 -0.0097 -0.0409 -179.998 179.978 0.0209 0.0039 179.989 -117.7596 62.2255 117.7675 -62.2474 -0.0099 -179.9793 117.748 -62.2214 -117.7727 62.2579 0.0032 179.9766 -179.9831 -0.0096 -179.9837 0.0203 -0.0001 -179.9961 -0.0096 179.9835 -179.9794 0.0137 0.0047 -179.9894 179.9715 -0.0226 0.0124 -179.9816 179.9841 -0.0099 179.9714 -0.0212 0.0051 -179.9875 -179.9831 0.0079 0.0093 -179.9997 179.9954 0.0142 -0.009 -179.9901 0.0094 179.9978 -179.9964 -0.008 -0.0002 -179.9998 179.9925 -0.0071 -0.0045 179.9965 -179.9957 0.0053 179.9996 0.0113 -0.0193 179.9925 -0.0001 179.9989 179.9995 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7431 LenP2D= 24842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.84D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.00894 0.01376 0.01549 0.01746 0.01747 0.01747 0.01755 0.01857 0.01960 0.02001 0.02056 0.02061 0.02088 0.02091 0.02096 0.02204 0.02205 0.02217 0.02218 0.02228 0.02229 0.03459 0.04697 0.04870 0.05483 0.07513 0.08500 0.08851 0.09326 0.13449 0.15405 0.16000 0.16000 0.16000 0.16001 0.16003 0.16159 0.20004 0.22053 0.22477 0.22679 0.23261 0.23419 0.24217 0.24632 0.24838 0.25030 0.26065 0.29529 0.30282 0.33903 0.34372 0.35060 0.35155 0.35194 0.35305 0.35404 0.35456 0.35635 0.36199 0.37473 0.37675 0.37903 0.38923 0.41290 0.42767 0.43263 0.43667 0.44372 0.44925 0.45413 0.45752 0.46040 0.47171 0.47437 0.47932 0.49632 0.54976 0.82519 1.04391 RFO step: Lambda=-2.34752592D-06. 1 2 3 0.00135799 0.00000205 0.00000000 0.00000123 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A50 A51 A52 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 2.39911 2.69011 2.63697 1.93463 2.87966 2.88063 2.09334 2.09334 2.69859 2.65019 2.78403 2.67054 2.70185 2.65611 2.67053 2.69195 2.06269 2.66069 2.06954 2.68020 2.07127 2.67259 2.07087 2.69386 2.07424 2.67886 2.07059 2.07087 2.76314 2.33223 2.03276 2.24572 2.02345 2.01401 1.79825 1.95021 1.95020 1.95598 1.95597 1.85589 1.91626 2.24227 2.12466 1.89899 2.09072 2.29347 1.91842 2.26215 2.10261 1.89285 2.28720 2.10314 2.06222 2.13548 2.08549 2.07857 2.11304 2.09157 2.07702 2.10892 2.09725 2.07363 2.11115 2.09841 2.14286 2.03926 2.10106 2.10914 2.08945 2.08459 2.10402 2.09140 2.08777 2.10596 2.09096 2.08627 2.18008 2.13042 1.97268 3.22634 3.14551 3.14144 3.13989 0.00013 -3.14150 -3.14159 -0.00004 0.00177 3.13975 -3.13970 -0.00171 0.00002 -3.14157 -2.10304 1.03856 2.10306 -1.03853 -0.00002 3.14158 2.09907 -1.04251 -2.09910 1.04250 -0.00001 -3.14159 3.14158 0.00000 3.14158 -0.00002 -0.00001 3.14157 -0.00001 -3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00002 0.00002 -3.14159 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14158 3.14158 -0.00002 0.00000 3.14159 3.14156 0.00001 -0.00002 -3.14157 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14156 0.00004 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00010 -0.00011 0.00012 0.00010 0.00017 0.00018 -0.00004 -0.00004 0.00018 -0.00008 -0.00007 -0.00007 0.00017 -0.00012 -0.00007 -0.00016 0.00004 -0.00021 0.00009 -0.00009 0.00008 -0.00011 0.00010 -0.00015 0.00004 0.00008 0.00003 0.00000 0.00023 0.00025 0.00013 0.00012 -0.00007 -0.00005 -0.00024 0.00007 0.00007 0.00004 0.00004 0.00004 0.00016 -0.00009 -0.00007 -0.00004 0.00003 0.00001 0.00016 -0.00018 0.00002 -0.00004 -0.00001 0.00004 -0.00005 -0.00011 0.00016 -0.00007 0.00012 -0.00005 -0.00007 0.00004 0.00003 -0.00010 0.00008 0.00001 0.00008 -0.00017 0.00010 0.00006 -0.00010 0.00004 0.00004 -0.00005 0.00000 0.00005 -0.00006 0.00000 0.00029 0.00000 -0.00029 0.00002 0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00016 0.00017 -0.00017 0.00015 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 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 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-0.00095 -0.00095 0.00001 0.00000 -0.00063 -0.00064 0.00065 0.00064 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00002 -0.00021 0.00004 0.00005 -0.00003 0.00000 0.00000 0.00016 0.00000 -0.00011 -0.00008 0.00018 -0.00003 -0.00004 0.00006 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00015 0.00000 0.00008 0.00001 -0.00003 -0.00023 -0.00001 0.00000 0.00022 -0.00027 0.00006 -0.00013 -0.00007 -0.00007 -0.00004 -0.00004 0.00034 0.00009 0.00014 -0.00023 -0.00003 0.00018 -0.00015 0.00012 -0.00002 -0.00010 -0.00006 -0.00007 0.00013 0.00005 -0.00060 0.00055 -0.00006 0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00006 0.00010 -0.00004 -0.00006 -0.00001 0.00008 -0.00001 -0.00006 0.00008 0.00012 -0.00006 -0.00006 -0.00005 0.00006 -0.00001 0.00018 -0.00049 0.00031 0.00034 0.00023 0.00010 0.00165 -0.00003 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 0.00006 -0.00005 0.00000 -0.00001 0.00016 0.00016 -0.00017 -0.00017 0.00001 0.00001 -0.00018 -0.00018 0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00032 0.00044 0.00019 0.00075 0.00088 -0.00024 -0.00023 0.00035 -0.00004 -0.00013 -0.00012 0.00020 -0.00021 -0.00010 -0.00043 0.00010 -0.00033 0.00022 -0.00014 0.00018 -0.00016 0.00025 -0.00038 0.00011 0.00013 0.00009 0.00002 0.00106 0.00023 0.00030 0.00018 0.00009 -0.00027 -0.00111 0.00003 0.00004 -0.00039 -0.00038 0.00170 0.00070 -0.00058 -0.00012 -0.00016 0.00008 0.00008 0.00072 -0.00095 0.00023 -0.00014 0.00007 0.00007 -0.00012 -0.00112 0.00124 -0.00024 0.00078 -0.00054 -0.00031 0.00013 0.00018 -0.00034 0.00042 -0.00008 0.00013 -0.00031 0.00018 0.00022 -0.00056 0.00034 0.00008 -0.00014 0.00006 0.00026 -0.00032 0.00006 0.00110 0.00041 -0.00151 -0.00019 0.00097 0.00023 0.00292 -0.00008 -0.00005 0.00003 0.00007 -0.00173 0.00178 -0.00184 0.00167 -0.00002 -0.00002 0.00110 0.00110 -0.00111 -0.00112 0.00002 0.00001 -0.00081 -0.00082 0.00084 0.00083 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.39848 2.68978 2.63741 1.93482 2.88042 2.88151 2.09310 2.09310 2.69894 2.65015 2.78390 2.67042 2.70205 2.65590 2.67042 2.69152 2.06280 2.66036 2.06976 2.68007 2.07145 2.67243 2.07113 2.69348 2.07435 2.67899 2.07068 2.07090 2.76420 2.33246 2.03307 2.24591 2.02354 2.01374 1.79714 1.95024 1.95024 1.95559 1.95559 1.85759 1.91696 2.24169 2.12454 1.89884 2.09080 2.29355 1.91913 2.26120 2.10285 1.89271 2.28726 2.10321 2.06210 2.13436 2.08672 2.07833 2.11382 2.09103 2.07671 2.10905 2.09742 2.07328 2.11157 2.09833 2.14299 2.03895 2.10124 2.10937 2.08889 2.08493 2.10410 2.09127 2.08782 2.10622 2.09064 2.08633 2.18118 2.13083 1.97117 3.22616 3.14648 3.14167 3.14281 0.00004 -3.14155 -3.14156 0.00003 0.00004 3.14154 -3.14154 -0.00005 0.00000 -3.14159 -2.10194 1.03965 2.10194 -1.03965 0.00000 3.14159 2.09826 -1.04333 -2.09826 1.04333 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000086 0.007907 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.760995e-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 R30 R31 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 18 16 12 16 28 4 6 19 20 5 8 7 9 7 10 11 12 21 13 22 14 23 15 24 13 25 15 26 27 17 18 29 1.2696 1.4235 1.3954 1.0238 1.5239 1.5244 1.1077 1.1077 1.428 1.4024 1.4732 1.4132 1.4298 1.4056 1.4132 1.4245 1.0915 1.408 1.0952 1.4183 1.0961 1.4143 1.0959 1.4255 1.0976 1.4176 1.0957 1.0959 1.4622 1.2342 1.0757 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 12 12 16 4 4 4 6 6 19 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 1 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 16 28 28 6 19 20 19 20 20 5 8 8 7 9 9 7 10 10 6 11 11 12 21 21 13 22 22 14 23 23 15 24 24 8 13 13 12 25 25 15 26 26 14 27 27 2 17 17 128.6705 115.9351 115.3944 103.0323 111.7385 111.7383 112.0696 112.0688 106.3344 109.7937 128.4725 121.7338 108.8043 119.7894 131.4063 109.9173 129.6119 120.4708 108.4524 131.0467 120.5009 118.1565 122.354 119.4895 119.0935 121.0684 119.8382 119.0047 120.8319 120.1634 118.81 120.96 120.23 122.7769 116.8413 120.3818 120.845 119.7167 119.4382 120.5512 119.8286 119.6202 120.6624 119.8032 119.5344 124.9095 122.0639 113.0263 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003 A49 A50 A51 16 17 16 17 18 17 18 29 18 28 25 28 -1 -1 -2 184.8559 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.2243 179.9912 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 16 16 28 28 12 12 28 28 6 6 19 19 20 20 4 4 19 19 20 20 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 2 2 8 8 10 10 26 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 12 12 12 12 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 8 13 8 13 1 17 1 17 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 21 12 21 6 11 6 11 13 22 13 22 5 11 5 11 14 23 14 23 15 24 15 24 2 13 2 13 12 25 12 25 15 26 15 26 14 27 14 27 9 25 9 25 11 27 11 0.0073 -179.9949 -180.0 -0.0022 0.1013 179.8945 -179.8914 -0.0982 0.0009 -179.9988 -120.4954 59.5049 120.4963 -59.5035 -0.0012 179.9994 120.2681 -59.7313 -120.2698 59.7308 -0.0003 -179.9999 179.9994 -0.0001 179.9994 -0.0014 -0.0003 -180.0011 -0.0005 -179.9996 179.999 -0.0001 0.0003 180.0004 -179.9991 0.001 0.0011 180.0003 180.0005 -0.0003 -180.0004 0.0002 0.0003 180.0009 179.9992 -0.0012 0.0002 179.9998 179.9983 0.0005 -0.001 180.0013 0.0 179.9995 -180.0002 -0.0006 -0.0002 180.0 -180.0008 -0.0006 -0.0002 -180.0003 -179.9997 0.0001 -179.9982 0.0023 -0.0004 -179.9999 0.0001 -179.9997 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355356 0.000000 5.003034 5.014879 0.000000 4.186569 3.662245 1.514436 0.000000 5.284507 4.172488 2.405884 1.412962 0.000000 6.374727 5.999773 1.514343 2.349717 2.323064 0.000000 6.492941 5.596340 2.405833 2.323083 1.447097 1.412920 0.000000 2.861281 2.413246 2.605676 1.383896 2.440323 3.711652 3.641425 0.000000 5.383613 3.706658 3.718177 2.429500 1.384915 3.682258 2.575554 2.839629 0.000000 7.604962 7.371900 2.605660 3.711724 3.641429 1.383954 2.440267 5.048005 4.950992 0.000000 7.812281 6.712700 3.718143 3.682295 2.575548 2.429505 1.384939 4.951017 3.258553 2.839545 0.000000 3.013068 1.395933 3.835736 2.382245 2.776721 4.671757 4.201962 1.396002 2.439633 6.053536 5.324365 0.000000 4.400733 2.420843 4.265067 2.764743 2.388912 4.659785 3.791046 2.436136 1.398268 6.013443 4.633260 1.405570 0.000000 8.756765 8.247205 3.835787 4.671920 4.202076 2.382407 2.776820 6.053637 5.324458 1.396010 2.439686 6.873424 6.567631 0.000000 8.846394 7.963410 4.265020 4.659826 3.791039 2.764780 2.388922 6.013449 4.633247 2.436051 1.398251 6.567524 5.987906 1.405588 0.000000 1.222560 1.395788 5.439247 4.329926 5.162353 6.655395 6.510193 2.948199 4.944500 7.973335 7.737899 2.509598 3.753779 9.001494 8.898958 0.000000 2.287447 2.389919 6.887518 5.751515 6.489875 8.088619 7.876480 4.377027 6.096165 9.415354 9.056495 3.740312 4.784899 10.421593 10.262756 1.448320 0.000000 3.391915 3.466854 8.088118 6.938744 7.624624 9.280593 9.029241 5.569418 7.134622 10.612257 10.177306 4.853417 5.778488 11.604565 11.409903 2.648932 1.200613 0.000000 5.009499 5.301193 1.093888 2.159552 3.130973 2.159568 3.130922 2.963165 4.373261 2.963240 4.373274 4.242702 4.807955 4.242787 4.807981 5.568654 6.995623 8.184085 0.000000 5.009652 5.301525 1.093795 2.159544 3.131005 2.159475 3.130999 2.963322 4.373506 2.963379 4.373487 4.242956 4.808317 4.243089 4.808301 5.568828 6.995926 8.184346 1.810300 0.000000 2.191689 2.724683 2.817243 2.107221 3.394396 4.188776 4.426394 1.079524 3.917083 5.414891 5.789486 2.200437 3.443044 6.571108 6.726978 2.711350 4.145351 5.339704 2.939793 2.939868 0.000000 6.413191 4.576469 4.566466 3.423570 2.161251 4.223977 2.905334 3.924468 1.084924 5.343362 3.109014 3.420592 2.157369 5.441235 4.500367 5.885713 6.940571 7.911542 5.236752 5.237036 5.001995 0.000000 7.803412 7.884545 2.892378 4.257391 4.478077 2.156662 3.428536 5.488385 5.838011 1.084318 3.923862 6.639636 6.785387 2.161278 3.421232 8.322583 9.770527 10.970849 3.015584 3.015729 5.655957 6.326579 0.000000 8.170329 6.781404 4.566567 4.224190 2.905521 3.423637 2.161397 5.343612 3.109250 3.924370 1.084912 5.441389 4.500621 3.420531 2.157204 7.935240 9.167197 10.232749 5.236885 5.237127 6.289074 2.605345 5.008674 0.000000 4.924026 2.656905 5.351651 3.852681 3.371822 5.682640 4.702726 3.420126 2.145726 7.013137 5.366812 2.168116 1.087945 7.466220 6.756527 4.051791 4.799709 5.632645 5.879442 5.879857 4.352590 2.466562 7.825411 5.043044 0.000000 9.725081 9.309231 4.744316 5.703390 5.287585 3.371459 3.863391 7.077854 6.404848 2.152471 3.416898 7.942481 7.654311 1.086730 2.158873 10.024633 11.453743 12.642133 5.053553 5.053907 7.533557 6.482022 2.488379 4.307380 8.548407 0.000000 9.867507 8.864107 5.351288 5.686502 4.709420 3.851671 3.376486 7.017868 5.376672 3.413536 2.153772 7.473450 6.766088 2.158571 1.087023 9.862761 11.199006 12.326852 5.878027 5.878400 7.772609 5.054847 4.310269 2.479395 7.437113 2.474965 0.000000 3.210013 1.018177 5.860369 4.429512 4.687237 6.711719 6.134287 3.302445 3.935484 8.095145 7.123863 2.048569 2.541276 8.864306 8.441224 2.064881 2.484757 3.309022 6.188949 6.189344 3.728381 4.625236 8.686353 7.041773 2.334428 9.942557 9.272220 0.000000 4.413769 4.474977 9.152983 7.995074 8.645939 10.339461 10.061008 6.629469 8.093239 11.674468 11.185222 5.869572 6.716512 12.656549 12.435767 3.713804 2.265487 1.064873 9.240830 9.241041 6.400996 8.820102 12.035514 11.200662 6.468778 13.697931 13.337774 4.194896 0.000000 1.6195289 0.1830753 0.1646589 -9.92581 -9.91283 -9.90898 -9.90885 -9.90564 -9.90441 -9.90393 -9.90330 -9.90073 -9.90009 -9.89970 -9.89890 -9.89650 -0.99200 -0.88816 -0.81851 -0.77778 -0.73780 -0.71823 -0.70223 -0.68237 -0.66335 -0.63134 -0.61304 -0.57654 -0.55515 -0.53437 -0.52725 -0.51415 -0.48475 -0.47147 -0.46656 -0.43413 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13246 0.85920 0.97474 0.84567 1.31677 1.06739 1.01850 0.41993 0.20348 0.36766 1.15912 0.83109 0.82597 0.74131 0.98450 0.98771 1.15970 0.13826 0.15178 0.47881 1.17416 0.81412 0.72278 0.66728 0.86852 0.91592 0.93917 0.17227 0.15617 0.25881 1.17436 0.81362 0.75412 0.42347 0.94254 0.90192 0.75520 -0.13002 -0.15395 0.21199 1.17427 0.81367 0.75545 0.42214 0.92215 0.93618 0.79010 -0.05742 -0.16840 0.21477 1.17435 0.81371 0.75597 0.39270 0.92353 0.91408 0.76633 -0.07611 -0.14876 0.20482 1.17429 0.81367 0.75680 0.40746 0.92980 0.92997 0.78362 -0.06319 -0.13079 0.21575 1.17423 0.81388 0.74335 0.60210 0.94242 0.95252 0.78091 0.11105 0.23189 0.22785 1.17431 0.81400 0.74900 0.53688 0.92546 0.95005 0.76975 0.09955 0.14462 0.23573 1.17431 0.81400 0.74959 0.54932 0.93093 0.94892 0.76995 0.04063 0.21498 0.23928 1.17431 0.81400 0.74994 0.52909 0.92777 0.94802 0.77127 0.05174 0.19859 0.24224 1.17431 0.81402 0.76707 0.26138 0.81877 0.96823 0.82156 -0.09751 -0.24602 0.19645 1.17429 0.81408 0.74467 0.54724 0.93018 0.91521 0.80297 0.17429 0.12075 0.26413 1.17438 0.81413 0.75589 0.50816 0.94076 0.91998 0.76079 0.13334 -0.01255 0.24658 1.17439 0.81411 0.75506 0.51309 0.93450 0.92500 0.76022 0.09048 0.03156 0.24614 1.17438 0.81417 0.78994 0.19590 0.89563 0.86857 0.79142 0.11422 0.06678 0.15458 1.17450 0.81371 0.76712 0.25476 0.96180 0.81198 0.81147 -0.02006 0.18023 0.18672 1.17455 0.81399 0.75258 0.53450 0.98968 0.80858 0.76430 0.12572 0.22721 0.20490 0.51022 0.23659 0.51026 0.23653 0.51121 0.16601 0.52054 0.23205 0.52149 0.22775 0.52159 0.23531 0.51934 0.25287 0.52039 0.24916 0.52036 0.25032 0.49562 0.18291 0.50141 0.21632 0.1903 3.0844 0.0007 3.0903 -84.0748 -94.9785 -108.3836 15.9309 -0.0059 0.0008 11.7375 0.8338 -12.5713 15.9309 -0.0059 0.0008 111.2548 19.0340 -0.0074 -29.4372 65.1051 0.0115 11.3194 -6.4278 0.0035 0.0046 -5585.5012 -874.4733 -122.9973 305.5365 -0.2495 45.0117 0.0046 0.0167 -0.0018 -1372.9716 -1360.0484 -187.2208 -0.0038 -0.0017 -9.8651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363608 0.000000 5.147881 5.128353 0.000000 4.283786 3.752787 1.523853 0.000000 5.370485 4.247514 2.415620 1.428032 0.000000 6.524751 6.123268 1.524365 2.386096 2.355431 0.000000 6.619556 5.701266 2.419260 2.359240 1.473244 1.429755 0.000000 2.926287 2.500276 2.635910 1.402418 2.472405 3.765681 3.696885 0.000000 5.422410 3.732364 3.752221 2.457968 1.413191 3.744360 2.630888 2.867958 0.000000 7.793580 7.520814 2.651682 3.772555 3.689504 1.405554 2.461283 5.127725 5.027419 0.000000 7.958716 6.832217 3.759792 3.746098 2.627141 2.468260 1.413182 5.033881 3.335925 2.859781 0.000000 3.012275 1.423543 3.890249 2.425171 2.826033 4.751020 4.277743 1.424520 2.464282 6.155316 5.424112 0.000000 4.412292 2.427169 4.315556 2.807278 2.431966 4.735117 3.859025 2.472949 1.407974 6.105936 4.721440 1.425530 0.000000 8.956068 8.406248 3.902097 4.754999 4.270867 2.433185 2.818301 6.155309 5.419840 1.418303 2.460613 6.994814 6.677264 0.000000 9.025677 8.107553 4.328384 4.742803 3.860157 2.820416 2.433836 6.114832 4.727209 2.462750 1.414274 6.686087 6.093653 1.417593 0.000000 1.269554 1.395423 5.615980 4.464515 5.272047 6.833604 6.658510 3.068562 4.991753 8.185405 7.898487 2.540886 3.770242 9.219173 9.092150 0.000000 2.391798 2.383571 7.074957 5.885442 6.582659 8.266019 8.009103 4.502806 6.111284 9.629457 9.191832 3.768165 4.771498 10.631054 10.435114 1.462192 0.000000 3.503262 3.523001 8.308770 7.112009 7.763016 9.494941 9.203901 5.734136 7.201577 10.861614 10.355215 4.937696 5.824257 11.851115 11.622078 2.693949 1.234161 0.000000 5.152434 5.429142 1.107748 2.190808 3.180059 2.195387 3.185191 2.999138 4.444648 3.025366 4.455741 4.312456 4.887428 4.333407 4.905971 5.754014 7.201517 8.420460 0.000000 5.151713 5.429138 1.107747 2.190804 3.180062 2.195378 3.185194 2.999126 4.444648 3.025351 4.455744 4.312442 4.887421 4.333397 4.905968 5.753977 7.200893 8.419527 1.773257 0.000000 2.204495 2.743625 2.947079 2.190116 3.472739 4.328206 4.547931 1.091531 3.959287 5.589463 5.935036 2.179804 3.456792 6.761302 6.903779 2.775105 4.229878 5.450841 3.059606 3.059600 0.000000 6.454079 4.598360 4.604676 3.459105 2.189486 4.287134 2.957468 3.963069 1.095156 5.416529 3.180459 3.453741 2.171672 5.530786 4.587799 5.925539 6.936051 7.957730 5.316869 5.316874 5.054322 0.000000 8.013880 8.050655 2.948459 4.325359 4.535265 2.180852 3.460145 5.575418 5.923790 1.096069 3.955821 6.750510 6.888268 2.185219 3.454884 8.558707 10.019462 11.252568 3.072542 3.072528 5.844178 6.410070 0.000000 8.292874 6.878529 4.607290 4.282094 2.949358 3.467002 2.188918 5.419571 3.175364 3.955627 1.095859 5.529991 4.576144 3.452971 2.182129 8.065570 9.262078 10.372113 5.322166 5.322175 6.415332 2.667623 5.051652 0.000000 4.905507 2.626628 5.412173 3.904840 3.428357 5.770835 4.785037 3.461959 2.172418 7.117687 5.470148 2.185182 1.097640 7.588693 6.876290 4.018640 4.718690 5.614403 5.969078 5.969069 4.354785 2.496987 7.939685 5.135611 0.000000 9.937575 9.478268 4.818655 5.793769 5.365038 3.427362 3.913960 7.186825 6.509858 2.181320 3.448096 8.072137 7.772956 1.095711 2.178430 10.255228 11.678735 12.903326 5.147813 5.147802 7.734355 6.582442 2.514058 4.350736 8.680318 0.000000 10.048754 9.008575 5.423189 5.776744 4.785543 3.916189 3.429564 7.126335 5.476640 3.450456 2.177543 7.597602 6.876579 2.177624 1.095859 10.054067 11.363683 12.531445 5.986070 5.986069 7.953868 5.148891 4.352786 2.510679 7.562376 2.499347 0.000000 3.228574 1.023762 5.961867 4.510653 4.748292 6.820097 6.221477 3.386770 3.945183 8.225649 7.221277 2.085506 2.539359 9.001397 8.561536 2.054405 2.442925 3.344696 6.311698 6.311691 3.751054 4.625064 8.836007 7.115312 2.286841 10.089409 9.390948 0.000000 4.523027 4.557573 9.384146 8.183306 8.804848 10.567381 10.253769 6.808403 8.186857 11.936096 11.382583 5.979252 6.793540 12.917248 12.664991 3.768685 2.309848 1.075692 9.485610 9.484687 6.518626 8.894263 12.327355 11.362107 6.488676 13.972503 13.560054 4.270463 0.000000 1.6111868 0.1757200 0.1585977 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 44367 LenC2= 7382 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.09D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.929961259378 -744.887467050309 0.042494209070 -745.087544891517 -0.200077841209 -745.140383629426 -0.052838737909 -745.224899223206 -0.084515593780 -745.230540223042 -0.005640999836 -745.232884595571 -0.002344372529 -745.233022581580 -0.000137986009 -745.233042055627 -0.000019474047 -745.233044263702 -0.000002208076 -745.233022554628 0.000021709074 -745.233022835651 -0.000000281023 -745.233022766732 0.000000068919 -745.233022895434 -0.000000128701 -745.233022901603 -0.000000006169 -745.233022902004 -0.000000000401 -745.233022902114 -0.000000000110 -745.233022902113 0.000000000001 -745.233022902 18 7.426116110613e+02 -3.975531265226e+03 1.367069628065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48699316e-02 1.21350042e+00 2.58858453e-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 28 29 8 7 6 6 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 -0.029603693 -0.063347397 -0.000035442 0.014174474 0.005342539 -0.000031635 -0.001654899 0.013636350 0.000017978 -0.002708845 -0.002909319 0.000003553 -0.006146965 -0.006543534 0.000021427 0.009221410 -0.009239713 0.000036599 0.003897689 -0.004297763 -0.000026857 -0.016451716 -0.017384608 -0.000023074 0.007234352 0.011032226 0.000002347 -0.001491627 -0.006734068 -0.000002652 -0.008420982 0.011499932 0.000007695 0.005139430 -0.005041213 0.000030661 0.001469022 0.011342667 -0.000025735 -0.014518545 0.002195972 -0.000000091 -0.009519692 0.003137666 -0.000004557 0.023466638 0.047784274 0.000097124 -0.054468504 0.003410920 -0.000035689 0.059173264 0.013186879 -0.000003529 0.002130006 -0.009472554 0.002502031 0.002145221 -0.009511613 -0.002548495 0.011938182 -0.002471845 0.000005271 -0.002981860 0.006120757 0.000000609 -0.000954575 -0.007686029 -0.000002017 0.001228583 0.007404423 -0.000001641 0.005200080 0.004690209 0.000004227 -0.006209748 -0.001718224 0.000003612 -0.005207867 0.003306256 0.000002734 0.006209355 0.001858325 -0.000000906 0.007711813 0.000408486 0.000006452 0.063347397 0.014116018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.249056186657 -745.249112126758 -0.000055940101 -745.249092765091 0.000019361667 -745.249113560653 -0.000020795562 -745.249111478469 0.000002082184 -745.249111395559 0.000000082910 -745.249111677659 -0.000000282101 -745.249111750497 -0.000000072837 -745.249111801139 -0.000000050642 -745.249111802409 -0.000000001271 -745.249111802503 -0.000000000093 -745.249111802547 -0.000000000044 -745.249111802554 -0.000000000007 -745.249111803 13 7.414363901067e+02 -3.939755522866e+03 1.349860760530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13255 0.85914 0.97724 0.86771 1.29966 1.04148 1.02477 0.43075 0.22500 0.38176 1.15917 0.83107 0.82677 0.75436 0.97469 0.98627 1.15161 0.14414 0.15560 0.47830 1.17420 0.81413 0.72021 0.69267 0.85960 0.91097 0.93241 0.18551 0.15873 0.24797 1.17439 0.81369 0.75274 0.44879 0.92983 0.89712 0.75523 -0.14489 -0.16328 0.21724 1.17433 0.81373 0.75253 0.46722 0.90851 0.92344 0.78255 -0.06525 -0.16251 0.21997 1.17439 0.81376 0.75429 0.42588 0.91517 0.90480 0.76199 -0.07966 -0.15521 0.20885 1.17435 0.81373 0.75365 0.45411 0.91288 0.91942 0.77711 -0.06802 -0.14549 0.22230 1.17429 0.81392 0.74279 0.62138 0.92902 0.93873 0.77436 0.11623 0.22281 0.23136 1.17435 0.81403 0.74871 0.54983 0.91659 0.93901 0.76505 0.09728 0.13836 0.24009 1.17436 0.81404 0.74866 0.56893 0.91677 0.93952 0.76507 0.04090 0.20729 0.24546 1.17436 0.81404 0.74943 0.54845 0.91427 0.93825 0.76566 0.05276 0.19056 0.24762 1.17438 0.81408 0.76482 0.30549 0.80041 0.95617 0.81403 -0.10031 -0.25175 0.20369 1.17434 0.81410 0.74558 0.56425 0.92455 0.90676 0.79477 0.17263 0.11608 0.26728 1.17442 0.81416 0.75566 0.52239 0.93256 0.91142 0.75625 0.13009 -0.01073 0.25050 1.17442 0.81414 0.75508 0.52393 0.92623 0.91915 0.75632 0.08306 0.03242 0.24926 1.17446 0.81420 0.78811 0.22277 0.88071 0.85535 0.78228 0.10634 0.05687 0.16466 1.17453 0.81383 0.76504 0.30186 0.94480 0.80628 0.80277 -0.03515 0.19188 0.19595 1.17460 0.81406 0.75616 0.55165 0.97275 0.79655 0.75667 0.11796 0.22759 0.21150 0.50463 0.24554 0.50463 0.24553 0.50528 0.17708 0.51589 0.24305 0.51626 0.24139 0.51646 0.24678 0.51529 0.26280 0.51594 0.25817 0.51602 0.25842 0.49320 0.18408 0.49570 0.22202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C 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 -0.240055 -0.461975 -0.696398 0.319141 0.185466 0.275734 0.185962 -0.564878 -0.383306 -0.421024 -0.395396 0.518971 -0.480325 -0.236715 -0.234005 0.154243 0.038218 -0.379495 0.249826 0.249834 0.317641 0.241063 0.242351 0.236757 0.221914 0.225887 0.225563 0.322725 0.282277 0.00000 1.23730517e-02 1.25234560e+00 1.13357640e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0314 3.1831 0.0029 3.1833 -82.2083 -95.0396 -109.5378 16.8773 0.0098 -0.0033 13.3869 0.5556 -13.9426 16.8773 0.0098 -0.0033 119.3672 17.5739 -0.0366 -32.6676 70.9972 -0.0401 10.7971 -6.2746 -0.0026 -0.0091 -5645.8499 -878.6925 -125.3466 325.8498 -0.2305 26.0165 -0.0224 0.1058 -0.0328 -1431.6514 -1428.4126 -189.8734 -0.0970 0.0748 -17.1827 0 -745.2491118 5.128E-9 1.411E-4 9.9528505,0.4130973,-10.3659478,12.5478606,0.0072752,-0.0024573 C01 [X(C16H11N1O1)] 0.0123731 1.2523456 0.0011336 @ 0.000140687 0.000067902 0.000169441 -0.000100849 0.000111153 0.000096617 0.000174535 -0.000759780 -0.000001528 0.000013768 0.000045570 -0.000000551 0.000051902 0.000220441 -0.000000967 -0.000137169 0.000179208 0.000002376 -0.000098265 0.000160980 -0.000001106 0.000175987 0.000211868 0.000003938 0.000069213 -0.000076422 -0.000002641 0.000048126 0.000018885 0.000000637 -0.000005851 -0.000047210 0.000000740 -0.000196047 -0.000023573 0.000016948 -0.000025345 -0.000215470 -0.000000201 0.000121186 -0.000047826 0.000000188 0.000130405 0.000021223 0.000000029 -0.000374150 -0.000440658 -0.000437633 -0.000050558 0.000102136 0.000129648 0.000107086 0.000071532 0.000049943 -0.000041805 0.000094155 0.000020680 -0.000040548 0.000093833 -0.000020766 -0.000098524 -0.000098245 -0.000003865 0.000036621 0.000118378 -0.000000407 -0.000015493 -0.000073205 -0.000000572 -0.000015677 0.000109230 -0.000000316 -0.000029803 0.000069333 0.000001854 -0.000021270 -0.000033409 -0.000000048 0.000016249 0.000028115 -0.000000136 0.000032812 0.000097038 0.000014860 0.000132776 -0.000005184 -0.000037161 222.1772999999999 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000148891 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21877.inp" -scrdir="/scratch/" chk=000148891-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 000148891 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 16 14 12 12 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 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 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 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| 0.000739 0.000139 0.008600 0.001986 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.746257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.2092339221 202 476 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363608 0.000000 5.147881 5.128353 0.000000 4.283785 3.752787 1.523852 0.000000 5.370485 4.247515 2.415620 1.428033 0.000000 6.524750 6.123268 1.524365 2.386095 2.355431 0.000000 6.619556 5.701265 2.419260 2.359240 1.473244 1.429755 0.000000 2.926286 2.500275 2.635910 1.402418 2.472405 3.765681 3.696886 0.000000 5.422410 3.732364 3.752221 2.457969 1.413191 3.744360 2.630888 2.867958 0.000000 7.793580 7.520814 2.651683 3.772555 3.689504 1.405555 2.461283 5.127726 5.027420 0.000000 7.958715 6.832217 3.759792 3.746097 2.627141 2.468259 1.413182 5.033882 3.335925 2.859781 0.000000 3.012275 1.423542 3.890250 2.425172 2.826034 4.751020 4.277744 1.424520 2.464282 6.155317 5.424112 0.000000 4.412293 2.427169 4.315556 2.807279 2.431966 4.735117 3.859025 2.472950 1.407974 6.105936 4.721440 1.425530 0.000000 8.956068 8.406248 3.902097 4.754999 4.270866 2.433185 2.818302 6.155310 5.419840 1.418303 2.460613 6.994815 6.677265 0.000000 9.025676 8.107552 4.328384 4.742803 3.860157 2.820416 2.433836 6.114832 4.727209 2.462750 1.414274 6.686088 6.093653 1.417593 0.000000 1.269555 1.395423 5.615979 4.464515 5.272047 6.833603 6.658509 3.068561 4.991753 8.185405 7.898487 2.540886 3.770242 9.219173 9.092149 0.000000 2.391799 2.383571 7.074957 5.885443 6.582660 8.266019 8.009103 4.502806 6.111284 9.629457 9.191832 3.768165 4.771499 10.631055 10.435114 1.462192 0.000000 3.503262 3.523001 8.308770 7.112009 7.763016 9.494940 9.203900 5.734135 7.201577 10.861614 10.355215 4.937695 5.824257 11.851115 11.622078 2.693949 1.234160 0.000000 5.152434 5.429142 1.107748 2.190808 3.180059 2.195387 3.185190 2.999139 4.444648 3.025366 4.455741 4.312457 4.887429 4.333407 4.905971 5.754014 7.201517 8.420460 0.000000 5.151713 5.429138 1.107747 2.190804 3.180062 2.195378 3.185194 2.999126 4.444648 3.025351 4.455744 4.312443 4.887422 4.333398 4.905968 5.753977 7.200893 8.419527 1.773257 0.000000 2.204495 2.743625 2.947078 2.190115 3.472739 4.328206 4.547930 1.091530 3.959287 5.589463 5.935035 2.179805 3.456792 6.761302 6.903779 2.775105 4.229878 5.450840 3.059606 3.059600 0.000000 6.454079 4.598360 4.604677 3.459106 2.189487 4.287135 2.957468 3.963069 1.095156 5.416530 3.180459 3.453741 2.171672 5.530786 4.587799 5.925539 6.936051 7.957730 5.316870 5.316874 5.054322 0.000000 8.013880 8.050655 2.948459 4.325359 4.535265 2.180852 3.460145 5.575419 5.923791 1.096069 3.955821 6.750511 6.888269 2.185219 3.454884 8.558707 10.019463 11.252568 3.072543 3.072528 5.844177 6.410071 0.000000 8.292874 6.878529 4.607290 4.282094 2.949357 3.467002 2.188918 5.419571 3.175365 3.955627 1.095859 5.529991 4.576144 3.452971 2.182129 8.065569 9.262078 10.372113 5.322166 5.322175 6.415332 2.667624 5.051652 0.000000 4.905508 2.626628 5.412173 3.904841 3.428358 5.770835 4.785037 3.461959 2.172418 7.117688 5.470148 2.185182 1.097640 7.588694 6.876291 4.018640 4.718690 5.614403 5.969079 5.969069 4.354785 2.496987 7.939685 5.135612 0.000000 9.937575 9.478267 4.818655 5.793769 5.365038 3.427362 3.913960 7.186826 6.509858 2.181320 3.448096 8.072137 7.772956 1.095711 2.178430 10.255227 11.678735 12.903325 5.147813 5.147801 7.734354 6.582442 2.514058 4.350735 8.680319 0.000000 10.048754 9.008575 5.423189 5.776744 4.785542 3.916189 3.429564 7.126335 5.476640 3.450455 2.177543 7.597602 6.876579 2.177623 1.095859 10.054067 11.363683 12.531445 5.986070 5.986069 7.953868 5.148891 4.352786 2.510678 7.562376 2.499347 0.000000 3.228575 1.023763 5.961868 4.510654 4.748293 6.820098 6.221478 3.386770 3.945184 8.225650 7.221278 2.085506 2.539360 9.001397 8.561537 2.054404 2.442924 3.344696 6.311699 6.311691 3.751054 4.625065 8.836008 7.115313 2.286841 10.089409 9.390948 0.000000 4.523027 4.557574 9.384146 8.183307 8.804849 10.567381 10.253769 6.808402 8.186858 11.936096 11.382583 5.979252 6.793540 12.917249 12.664991 3.768685 2.309848 1.075693 9.485610 9.484688 6.518626 8.894264 12.327356 11.362108 6.488676 13.972503 13.560055 4.270463 0.000000 C16H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,14,15,10,11,13,9,3,8,6,4,12,7,5,16,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:29O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s1s2;s16;s17;s3;s3;s8;s9;s10;s11;s13;s14;s15;s2;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6111865 0.1757200 0.1585977 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= 8515 NPrTT= 44367 LenC2= 7382 LenP2D= 24614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.09D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.963707211900 -744.836433344045 0.127273867855 -745.094317351360 -0.257884007314 -745.141452589560 -0.047135238200 -745.234518465520 -0.093065875960 -745.245370022510 -0.010851556990 -745.248827844181 -0.003457821671 -745.249066325646 -0.000238481465 -745.249108846931 -0.000042521285 -745.249113418710 -0.000004571779 -745.249115662708 -0.000002243998 -745.249115648762 0.000000013946 -745.249115855414 -0.000000206652 -745.249115923635 -0.000000068222 -745.249115944587 -0.000000020951 -745.249115946401 -0.000000001815 -745.249115946473 -0.000000000072 -745.249115946498 -0.000000000025 -745.249115946 18 7.414363540132e+02 -3.939755387202e+03 1.349860683321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388157. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.14D+03 2.58D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 1.72D+02 3.28D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 1.77D+00 2.25D-01. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 1.23D-03 4.68D-03. 75 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 3.37D-07 5.16D-05. 17 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 3.16D-11 5.65D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 4.32D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.070 3.945 172.939 -0.025 0.000 71.824 687.250 -0.137 407.673 -0.050 0.018 109.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.200S 2017-07-22T16:31:03.000+02:00 -18.75442 -14.05942 -10.03583 -9.96386 -9.93852 -9.93683 -9.91883 -9.91803 -9.91567 -9.91445 -9.91391 -9.91319 -9.91073 -9.90750 -9.90716 -9.90691 -9.90662 -9.90642 -0.96649 -0.87875 -0.81080 -0.77120 -0.73418 -0.71375 -0.69651 -0.67832 -0.66148 -0.62950 -0.61216 -0.57271 -0.55235 -0.53156 -0.52497 -0.51329 -0.48471 -0.46848 -0.46498 -0.43225 -0.41633 -0.40479 -0.39732 -0.39651 -0.39148 -0.38610 -0.37446 -0.36801 -0.36144 -0.33693 -0.33333 -0.32233 -0.31603 -0.29907 -0.29479 -0.28754 -0.27670 -0.26664 -0.23746 -0.23187 -0.22203 -0.22136 -0.18844 -0.09004 -0.05474 -0.04740 -0.03163 -0.02429 0.00197 0.04617 0.05540 0.07803 0.07836 0.08333 0.09281 0.10672 0.11897 0.12510 0.12831 0.13398 0.14520 0.14822 0.15212 0.16444 0.17582 0.18347 0.19185 0.20584 0.21000 0.21881 0.22186 0.22446 0.24041 0.24426 0.24889 0.26084 0.26087 0.27282 0.28124 0.28313 0.28697 0.29559 0.29817 0.30568 0.31258 0.31957 0.32969 0.33650 0.34259 0.34826 0.35359 0.35837 0.36400 0.37277 0.37285 0.38587 0.38760 0.38827 0.39827 0.39995 0.41014 0.41546 0.42358 0.42882 0.43708 0.44215 0.44586 0.45699 0.46109 0.47421 0.48580 0.50463 0.51047 0.51382 0.52592 0.53284 0.53428 0.55474 0.58470 0.59381 0.59747 0.60806 0.61536 0.63326 0.64868 0.66315 0.70003 0.72020 0.72334 0.73921 0.75174 0.77762 0.78529 0.81460 0.82864 0.84102 0.84690 0.89411 0.91894 0.92542 0.93510 0.94425 0.95861 0.96951 0.97843 0.99901 1.00402 1.01364 1.06530 1.09830 1.12424 1.13863 1.14613 1.15851 1.19660 1.20052 1.21728 1.23818 1.27786 1.29502 1.37056 1.40942 1.43378 1.45919 1.47923 1.69645 22.25634 22.30455 22.44917 22.52804 22.56767 22.57523 22.59243 22.61763 22.64493 22.66934 22.70670 22.72859 22.73087 22.74888 22.79097 22.81774 31.48490 41.53844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C 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 -0.240044 -0.461979 -0.696404 0.319138 0.185444 0.275756 0.185951 -0.564840 -0.383297 -0.421016 -0.395392 0.518951 -0.480340 -0.236720 -0.234004 0.154220 0.038219 -0.379492 0.249826 0.249835 0.317642 0.241065 0.242350 0.236757 0.221918 0.225888 0.225563 0.322727 0.282276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.240044 -0.139251 -0.196742 0.319138 0.185444 0.275756 0.185951 -0.247197 -0.142232 -0.178666 -0.158635 0.518951 -0.258423 -0.010832 -0.008441 0.154220 0.038219 -0.097216 0.00000 2.35259555e-02 1.25218985e+00 1.13318814e-03 3.90069777e+02 3.94498782e+00 1.72938920e+02 -2.54033924e-02 2.11850306e-04 7.18241283e+01 -9.4742 -7.2285 -0.0009 0.0005 0.0009 2.0635 37.2624 52.7463 80.3725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2567 52.7433 80.3724 99.8641 140.0799 155.2290 195.4170 209.7719 239.0131 290.6652 324.7330 346.6542 363.2468 422.4681 436.9382 465.4389 497.8972 508.3076 545.8172 590.3539 593.8632 621.5153 642.8625 655.4340 659.3317 667.4785 706.0709 712.4321 730.9077 742.6035 765.5991 777.8282 823.7254 826.0179 869.1138 908.2496 913.3950 941.6587 944.4705 945.8946 975.0779 985.9780 994.8785 1024.8488 1097.3049 1129.5332 1131.8923 1142.7575 1168.5053 1184.3961 1192.8630 1202.9206 1228.7640 1270.5824 1296.1978 1310.2316 1372.7900 1387.3270 1425.4177 1442.4937 1452.4128 1458.4672 1489.3889 1505.6910 1581.3823 1590.0523 1594.3881 1621.1667 1626.2904 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