Gaussian 09 GINC-KIMIK2033 CBGUSER 000149344 EM64L-G09RevD.01 30-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 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28422.inp" -scrdir="/scratch/" chk=000149344.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149344 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 16 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 15.9949146 15.9949146 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 0 0 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 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 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 10 16 4 4 16 6 7 9 12 13 10 15 9 11 17 21 14 12 18 22 14 23 24 16 25 19 26 20 27 20 28 29 1.3623 1.3569 1.2667 1.2668 1.3957 1.4168 1.4219 1.4097 1.404 1.4054 1.3915 1.4244 1.4036 1.4138 1.4046 1.089 1.3918 1.4066 1.4047 1.0903 1.3983 1.0891 1.0837 1.375 1.0813 1.3949 1.0882 1.3951 1.0882 1.3911 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 2 2 3 6 6 7 5 5 12 5 5 10 9 9 11 5 5 8 1 1 7 8 8 12 6 6 11 6 6 14 10 10 13 7 7 16 1 1 4 8 8 19 11 11 20 17 17 20 18 18 19 1 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 17 17 17 18 18 18 19 19 19 20 20 20 16 3 16 16 7 9 9 12 13 13 10 15 15 11 17 17 8 21 21 7 14 14 12 18 18 11 22 22 14 23 23 13 24 24 16 25 25 4 15 15 19 26 26 20 27 27 20 28 28 19 29 29 106.9394 120.106 119.9502 119.9438 118.8182 120.0954 121.0864 118.6383 119.9814 121.3803 118.3512 136.3437 105.3051 119.4102 121.2984 119.2914 120.7724 119.8874 119.3402 110.4961 125.2069 124.297 119.5451 119.1885 121.2664 121.5385 119.2641 119.1974 121.9096 120.0227 118.0677 116.6426 121.8621 121.4953 106.6109 127.281 126.1081 115.5093 110.6485 133.8423 120.7415 120.5317 118.7268 120.7791 120.5184 118.7025 119.9943 119.9641 120.0416 120.0051 119.9579 120.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 16 10 10 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 12 12 5 5 15 15 5 5 10 10 11 11 17 17 9 9 17 17 9 9 11 11 1 1 7 7 8 8 18 18 8 8 12 12 6 6 23 23 7 7 25 25 8 8 26 26 11 11 27 27 17 17 28 28 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 10 10 16 16 16 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 17 17 17 17 14 14 14 14 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 14 4 15 1 15 1 15 12 13 12 13 10 15 10 15 8 21 8 21 11 22 11 22 14 23 14 23 1 14 1 14 16 25 16 25 5 21 5 21 12 18 12 18 19 26 19 26 13 24 13 24 6 22 6 22 20 27 20 27 10 24 10 24 1 4 1 4 20 28 20 28 19 29 19 29 18 29 18 29 -0.0002 179.9824 -179.9784 0.0065 179.9841 0.0037 -0.0385 179.981 -179.9906 -0.0053 0.0052 179.9905 0.0096 179.9932 -179.9862 -0.0026 -0.0194 -179.9935 179.9763 0.0022 0.0042 179.9945 -179.9809 0.0093 -0.0087 -179.9883 179.9762 -0.0034 179.9824 -0.0003 -0.0058 -179.9885 -179.9756 0.0054 0.0094 179.9904 0.0239 179.9981 -179.9622 0.0121 -0.0144 -179.9953 179.972 -0.009 179.9902 -0.0128 0.0041 -179.9989 -179.9933 0.0171 -0.0131 179.9973 0.0004 -179.9899 179.981 -0.0093 0.0144 179.9963 -179.9663 0.0157 0.0174 -179.9929 179.9974 -0.0129 -0.01 179.9711 -179.9913 -0.0102 -0.0043 179.9951 179.9986 -0.0021 -0.0147 179.9915 -179.997 0.0092 0.0095 -179.9966 -179.9898 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 9591 NPrTT= 50533 LenC2= 8269 LenP2D= 27605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.44D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01748 0.01881 0.01891 0.01925 0.01964 0.01979 0.01991 0.01996 0.02001 0.02007 0.02014 0.02019 0.02057 0.02065 0.02087 0.02091 0.02092 0.02107 0.02145 0.02160 0.02168 0.02169 0.02173 0.02186 0.02303 0.09968 0.13286 0.15796 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.21451 0.22002 0.22260 0.22594 0.23119 0.23604 0.23926 0.24201 0.24551 0.24725 0.25000 0.25022 0.25061 0.29559 0.33379 0.34598 0.34818 0.34921 0.34991 0.35026 0.35252 0.35273 0.35514 0.35843 0.36878 0.37857 0.40296 0.40724 0.40950 0.41665 0.41889 0.43285 0.44147 0.44507 0.44664 0.45020 0.45147 0.45624 0.45811 0.46492 0.47026 0.47986 0.49593 0.52265 0.73363 0.76379 RFO step: Lambda=-2.40799145D-07. 1 2 0.00014191 0.00000004 0.00000099 0.00000099 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 R32 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 D73 D74 D75 D76 D77 D78 D79 D80 2.65631 2.65910 2.45935 2.44370 2.70929 2.76454 2.73560 2.66014 2.67193 2.74064 2.67859 2.71731 2.68642 2.75497 2.71787 2.07212 2.67999 2.68175 2.72026 2.07334 2.63175 2.07057 2.06421 2.62639 2.05372 2.63255 2.07164 2.63138 2.07186 2.71603 2.06975 2.06962 1.82658 2.18424 2.02370 2.07525 2.03498 2.08729 2.16092 2.07481 2.10160 2.10678 2.08328 2.34202 1.85789 2.08097 2.12900 2.07322 2.11992 2.09023 2.07304 1.93058 2.17225 2.18035 2.07767 2.07535 2.13017 2.12573 2.07909 2.07836 2.13838 2.05918 2.08562 2.02778 2.11401 2.14140 1.85293 2.25222 2.17803 2.05547 1.95679 2.27093 2.10792 2.07422 2.10104 2.10754 2.07323 2.10242 2.10226 2.09741 2.08351 2.10007 2.09894 2.08417 0.00000 -3.14159 3.14156 -0.00003 -3.14145 0.00014 -0.00020 3.14139 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14157 -3.14159 -0.00002 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00003 -3.14157 3.14157 0.00001 -0.00004 3.14158 -0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 -0.00001 0.00004 -3.14154 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00017 0.00005 0.00005 -0.00019 -0.00002 -0.00005 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00008 0.00004 -0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00010 0.00006 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 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 0.00000 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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-0.00001 0.00012 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00001 -0.00001 -0.00001 -0.00019 -0.00018 0.00018 0.00019 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 0.00001 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 0.00000 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 0.00002 0.00001 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 0.00024 0.00010 0.00009 -0.00016 0.00003 -0.00008 0.00013 0.00004 0.00007 0.00004 0.00010 0.00000 0.00008 -0.00006 0.00010 -0.00002 0.00003 0.00007 0.00007 0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 0.00002 0.00000 0.00002 0.00000 0.00007 0.00006 0.00006 -0.00026 0.00021 -0.00035 0.00013 0.00003 0.00009 -0.00012 -0.00002 0.00007 -0.00005 -0.00014 0.00007 0.00007 0.00002 -0.00005 0.00004 -0.00008 -0.00007 0.00015 0.00006 -0.00019 0.00013 0.00004 0.00005 -0.00009 -0.00005 -0.00002 0.00007 -0.00002 0.00023 -0.00021 -0.00006 0.00007 -0.00001 -0.00015 -0.00015 0.00031 -0.00034 0.00028 0.00006 -0.00007 0.00017 -0.00009 -0.00007 0.00019 -0.00012 0.00003 -0.00003 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00005 0.00008 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00007 -0.00004 0.00007 -0.00002 0.00011 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00012 -0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00051 0.00019 0.00008 -0.00033 -0.00006 -0.00013 0.00007 0.00007 0.00008 0.00001 -0.00018 0.00005 0.00004 -0.00020 0.00011 -0.00003 0.00000 0.00005 0.00007 -0.00001 0.00003 0.00000 0.00000 -0.00006 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00010 0.00003 0.00003 -0.00035 0.00013 -0.00031 0.00018 0.00003 0.00008 -0.00011 -0.00002 0.00008 -0.00006 -0.00017 0.00004 0.00013 0.00006 -0.00012 0.00006 -0.00011 -0.00005 0.00016 0.00008 -0.00032 0.00024 0.00005 0.00007 -0.00012 -0.00006 -0.00001 0.00007 -0.00006 0.00017 -0.00011 -0.00013 0.00001 0.00011 -0.00013 -0.00006 0.00019 -0.00048 0.00028 0.00021 -0.00009 0.00011 -0.00002 -0.00009 0.00013 -0.00004 0.00002 0.00009 -0.00010 0.00003 0.00006 -0.00010 0.00000 -0.00003 0.00005 0.00007 -0.00017 -0.00020 0.00021 0.00019 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00006 -0.00002 0.00010 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00011 -0.00008 -0.00002 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 2.65682 2.65929 2.45943 2.44338 2.70922 2.76441 2.73567 2.66021 2.67200 2.74065 2.67841 2.71736 2.68646 2.75477 2.71799 2.07209 2.67999 2.68179 2.72032 2.07334 2.63179 2.07057 2.06421 2.62633 2.05377 2.63252 2.07163 2.63136 2.07185 2.71613 2.06978 2.06965 1.82623 2.18436 2.02338 2.07544 2.03501 2.08736 2.16081 2.07479 2.10168 2.10672 2.08311 2.34206 1.85801 2.08102 2.12888 2.07328 2.11981 2.09018 2.07319 1.93066 2.17194 2.18059 2.07772 2.07542 2.13005 2.12567 2.07908 2.07844 2.13832 2.05935 2.08551 2.02765 2.11402 2.14151 1.85280 2.25216 2.17822 2.05499 1.95707 2.27113 2.10783 2.07433 2.10102 2.10745 2.07336 2.10238 2.10228 2.09750 2.08341 2.10011 2.09900 2.08407 0.00000 3.14157 -3.14158 0.00004 3.14157 -0.00006 0.00001 3.14157 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14157 3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00003 3.14158 -3.14156 -0.00001 0.00005 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00001 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 0.00001 -0.00006 3.14156 3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000029 0.000651 0.000142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.245053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 10 16 4 4 16 6 7 9 12 13 10 15 9 11 17 21 14 12 18 22 14 23 24 16 25 19 26 20 27 20 28 29 1.4057 1.4071 1.3014 1.2932 1.4337 1.4629 1.4476 1.4077 1.4139 1.4503 1.4174 1.4379 1.4216 1.4579 1.4382 1.0965 1.4182 1.4191 1.4395 1.0972 1.3927 1.0957 1.0923 1.3898 1.0868 1.3931 1.0963 1.3925 1.0964 1.4373 1.0953 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 2 2 3 6 6 7 5 5 12 5 5 10 9 9 11 5 5 8 1 1 7 8 8 12 6 6 11 6 6 14 10 10 13 7 7 16 1 1 4 8 8 19 11 11 20 17 17 20 18 18 19 1 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 17 17 17 18 18 18 19 19 19 20 20 20 16 3 16 16 7 9 9 12 13 13 10 15 15 11 17 17 8 21 21 7 14 14 12 18 18 11 22 22 14 23 23 13 24 24 16 25 25 4 15 15 19 26 26 20 27 27 20 28 28 19 29 29 104.6556 125.1475 115.9493 118.9032 116.596 119.5927 123.8113 118.8776 120.4128 120.7096 119.3629 134.1879 106.4492 119.2306 121.9825 118.787 121.4623 119.7613 118.7764 110.6142 124.461 124.9248 119.0416 118.9089 122.0495 121.7952 119.1233 119.0815 122.5203 117.9826 119.4971 116.1833 121.1237 122.693 106.1653 129.043 124.7917 117.7698 112.1157 130.1145 120.7752 118.8439 120.3809 120.753 118.7872 120.4598 120.4505 120.1729 119.3766 120.3254 120.2605 119.4141 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 16 16 10 10 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 12 12 5 5 15 15 5 5 10 10 11 11 17 17 9 9 17 17 9 9 11 11 1 1 7 7 8 8 18 18 8 8 12 12 6 6 23 23 7 7 25 25 8 8 26 26 11 11 27 27 17 17 28 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 10 10 16 16 16 16 16 16 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 17 17 17 17 14 14 14 14 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 14 4 15 1 15 1 15 12 13 12 13 10 15 10 15 8 21 8 21 11 22 11 22 14 23 14 23 1 14 1 14 16 25 16 25 5 21 5 21 12 18 12 18 19 26 19 26 13 24 13 24 6 22 6 22 20 27 20 27 10 24 10 24 1 4 1 4 20 28 20 28 19 29 19 29 18 29 18 -0.0002 180.0004 -180.0017 -0.0015 180.0083 0.0081 -0.0114 179.9883 180.0002 0.0001 -0.0001 -180.0002 -0.0002 -180.0015 180.0001 -0.0011 0.0004 180.0004 -180.0 0.0 -0.0001 179.9998 180.0 -0.0001 0.0 -180.0001 -180.0001 -0.0002 180.0008 0.0002 0.0018 180.0011 -180.0015 0.0006 -0.0026 -180.0005 -0.0003 -180.0003 -180.0003 -0.0003 0.0001 180.0001 -179.9999 0.0 -180.0 0.0001 0.0 180.0001 -180.0008 -0.0004 -0.0001 180.0003 0.0002 180.0003 -179.9998 0.0003 -0.0001 -180.0003 179.9999 -0.0004 -0.0001 -180.0004 180.0 -0.0003 0.0026 180.0028 180.0006 0.0008 0.0 180.0 179.9999 -0.0002 0.0001 -179.9999 180.0004 0.0003 -0.0001 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495383 0.000000 2.615491 2.195276 0.000000 2.328175 1.266741 1.266793 0.000000 3.585867 5.622285 5.904815 5.033593 0.000000 4.120176 6.754079 6.670393 5.990168 1.416840 0.000000 2.262661 4.314192 4.483748 3.630664 1.421919 2.443670 0.000000 5.996905 7.448601 8.150828 7.134459 2.445809 2.838349 3.750373 0.000000 4.727515 6.052387 6.773175 5.735923 1.409699 2.449033 2.465572 1.403591 0.000000 1.362277 4.491007 3.960209 3.480466 2.416073 2.765732 1.391526 4.861664 3.716637 0.000000 6.331055 8.335021 8.722242 7.838430 2.819180 2.452701 4.241022 1.413826 2.432677 5.043765 0.000000 5.522760 8.019307 8.058982 7.331628 2.426015 1.404022 3.720541 2.436929 2.796668 4.169715 1.406580 0.000000 3.666990 6.821086 6.279912 5.853373 2.443932 1.405427 2.804712 4.243739 3.731699 2.374368 3.741610 2.449798 0.000000 2.445231 5.830187 5.009268 4.744643 2.852826 2.451091 2.460915 5.116328 4.262456 1.391806 4.903762 3.736354 1.398262 0.000000 2.246647 2.982448 3.639885 2.548975 2.642288 3.844531 1.424444 4.589031 3.188237 2.238705 5.369068 5.053369 4.187947 3.588986 0.000000 1.356871 2.306105 2.306075 1.395745 3.658883 4.596081 2.244855 5.847275 4.467121 2.184953 6.474189 5.936224 4.528176 3.533275 1.374968 0.000000 7.175144 8.162622 9.139716 8.034770 3.736766 4.242858 4.913304 1.404631 2.447745 6.133013 2.432099 3.715675 5.648278 6.493902 5.504495 6.842547 0.000000 7.720898 9.706245 10.126706 9.238060 4.223780 3.739520 5.645655 2.430842 3.710945 6.416975 1.404658 2.449988 4.899778 6.163022 6.753792 7.877375 2.786075 0.000000 8.417604 9.554369 10.480169 9.398749 4.879225 5.087981 6.160384 2.433463 3.722326 7.294860 2.809573 4.216125 6.462868 7.479019 6.857527 8.176075 1.394883 2.412986 0.000000 8.655355 10.249784 10.923765 9.935497 5.073692 4.886842 6.466160 2.808308 4.211862 7.415813 2.434141 3.725448 6.150320 7.337890 7.394049 8.628662 2.412653 1.395115 1.391088 0.000000 4.838986 5.485857 6.534025 5.387270 2.168672 3.435044 2.700417 2.157300 1.089009 4.081727 3.417767 3.885677 4.609487 4.903643 2.901074 4.271238 2.678675 4.585092 4.068644 4.844352 0.000000 6.163029 8.911019 8.758467 8.135931 3.414737 2.157945 4.597991 3.421500 3.886972 4.802961 2.159520 1.090319 2.680400 4.075446 5.983953 6.744983 4.588749 2.679085 4.846728 4.069473 4.975978 0.000000 4.568094 7.845391 7.147777 6.828090 3.431768 2.166378 3.893802 4.885566 4.612104 3.359721 4.096271 2.693625 1.089136 2.138794 5.271841 5.541464 6.266919 5.030939 6.901948 6.376876 5.564659 2.462479 0.000000 2.756022 6.251325 5.056805 5.063100 3.936546 3.436832 3.440409 6.175178 5.346191 2.168885 5.870710 4.618454 2.170933 1.083739 4.398732 4.044469 7.561149 7.067905 8.511389 8.297045 5.970413 4.775525 2.477167 0.000000 3.285899 2.951937 4.212171 2.981958 3.110525 4.469683 2.250373 4.545649 3.176333 3.292050 5.560636 5.512492 5.049264 4.605424 1.081298 2.193640 5.211091 6.882952 6.602447 7.327195 2.533932 6.524621 6.137938 5.460048 0.000000 7.271065 7.773434 8.986261 7.811944 4.103804 4.895174 5.056915 2.170274 2.699346 6.382013 3.424684 4.602867 6.279864 6.950966 5.365745 6.738709 1.088172 3.874056 2.142171 3.389814 2.469969 5.550564 7.012699 8.033897 4.868428 0.000000 8.207126 10.467100 10.706617 9.902172 4.873490 4.100286 6.273051 3.423671 4.598370 6.861888 2.170141 2.700301 5.038119 6.392663 7.488165 8.517520 3.874024 1.088152 3.389895 2.142099 5.546735 2.468635 4.931111 7.190466 7.727756 4.961851 0.000000 9.325636 10.194328 11.273442 10.146034 5.844690 6.147841 7.063070 3.415421 4.598626 8.256587 3.895602 5.302148 7.531910 8.513848 7.633852 8.983278 2.153694 3.397778 1.086029 2.151104 4.760027 5.916245 7.987151 9.557592 7.259785 2.460356 4.283715 0.000000 9.705709 11.334143 12.000350 11.019652 6.132668 5.849974 7.534368 3.894379 5.297926 8.446451 3.415944 4.601168 7.050321 8.292239 8.479374 9.708302 3.397476 2.153873 2.151090 1.086073 5.914099 4.759775 7.167520 9.215749 8.407856 4.283736 2.460095 2.478429 0.000000 0.9649447 0.1698605 0.1444354 -9.99240 -9.95128 -9.94487 -9.94253 -9.93820 -9.93783 -9.93749 -9.93221 -9.93188 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85932 0.95608 0.86400 1.14328 1.09021 1.23579 0.25079 0.20284 0.43208 1.13270 0.85887 0.98656 0.92736 1.35702 0.89180 1.06071 0.44500 0.18126 0.37205 1.13272 0.85884 0.98858 0.93045 1.05540 1.20307 1.04583 0.27876 0.33816 0.36656 1.15948 0.83058 0.89213 0.58194 1.00085 0.97583 1.00435 0.15152 0.04460 0.30736 1.17425 0.81368 0.75122 0.43991 0.91960 0.93634 0.79331 -0.11956 -0.21683 0.20300 1.17424 0.81372 0.75593 0.39351 0.94417 0.92563 0.79090 -0.14079 -0.34758 0.20464 1.17420 0.81380 0.75116 0.42156 0.94509 0.90526 0.82151 -0.11059 -0.07618 0.24112 1.17427 0.81371 0.75818 0.39283 0.94282 0.93352 0.77595 -0.14537 -0.27837 0.19991 1.17430 0.81385 0.74679 0.59602 0.93022 0.94057 0.76465 0.17161 0.23508 0.24374 1.17429 0.81376 0.77552 0.29323 0.75699 0.99552 0.84551 0.03534 -0.04278 0.18863 1.17426 0.81373 0.75772 0.39633 0.94274 0.93077 0.77990 -0.11116 -0.28319 0.19946 1.17432 0.81383 0.74785 0.61516 0.93028 0.94420 0.75500 0.21595 0.23758 0.24629 1.17436 0.81396 0.75431 0.57177 0.92829 0.94917 0.74605 0.13312 0.13861 0.23933 1.17429 0.81409 0.74743 0.55008 0.93948 0.93231 0.78146 0.07741 0.12985 0.23502 1.17427 0.81404 0.74751 0.56143 0.88798 0.97758 0.78925 0.08890 0.19837 0.21324 1.17420 0.81399 0.77721 0.21619 0.89688 0.75961 0.93885 -0.03030 -0.00269 0.19590 1.17434 0.81397 0.75292 0.54475 0.93290 0.94097 0.75943 0.09924 0.18000 0.24300 1.17434 0.81397 0.75342 0.54419 0.92559 0.94876 0.75710 0.07244 0.19622 0.24257 1.17437 0.81409 0.75597 0.52026 0.93579 0.94121 0.74984 0.04042 0.07569 0.23808 1.17437 0.81410 0.75545 0.52122 0.95194 0.92325 0.75322 0.15550 -0.04302 0.23941 0.51963 0.23367 0.51829 0.22672 0.51769 0.22390 0.51379 0.21294 0.50926 0.19887 0.51973 0.22859 0.51968 0.23072 0.51970 0.23906 0.51968 0.23953 8.2125 1.8956 0.0000 8.4284 -140.7698 -101.3728 -117.1553 -8.9546 -0.0139 -0.0069 -21.0038 18.3932 2.6106 -8.9546 -0.0139 -0.0069 333.8189 33.2860 0.0043 42.6269 42.3629 -0.0001 -28.3775 -1.5834 -0.0055 0.0121 -8296.4823 -1335.6134 -122.3674 -293.7410 -0.5101 -118.5121 -0.0605 0.0671 0.0271 -1510.6203 -1297.3999 -291.9018 -0.0199 -0.0260 19.8857 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.592043 0.000000 2.716678 2.302967 0.000000 2.432161 1.301431 1.293152 0.000000 3.676718 5.558375 6.009717 5.089719 0.000000 4.196700 6.745265 6.809863 6.081989 1.462934 0.000000 2.321210 4.269096 4.562333 3.674697 1.447618 2.476289 0.000000 6.119408 7.385989 8.275456 7.213814 2.468088 2.872729 3.816718 0.000000 4.839709 5.974708 6.876923 5.796391 1.407687 2.481070 2.518945 1.421590 0.000000 1.405660 4.540678 4.088517 3.580170 2.473264 2.798545 1.417448 4.939421 3.787498 0.000000 6.448812 8.316532 8.876385 7.946870 2.869120 2.475376 4.314648 1.457868 2.484028 5.113734 0.000000 5.610193 8.009701 8.207369 7.432302 2.477348 1.413923 3.770873 2.479503 2.840969 4.212378 1.419118 0.000000 3.714846 6.860898 6.431490 5.962569 2.528159 1.450284 2.845534 4.322993 3.806546 2.386158 3.800097 2.489362 0.000000 2.498632 5.922280 5.184833 4.882800 2.940849 2.492884 2.514382 5.201701 4.347615 1.418191 4.967483 3.774168 1.392664 0.000000 2.320384 2.900642 3.680370 2.560233 2.658016 3.887405 1.437938 4.654289 3.236168 2.287163 5.451064 5.113460 4.242934 3.662295 0.000000 1.407137 2.319936 2.349445 1.433693 3.696156 4.648354 2.260988 5.926018 4.529771 2.226386 6.564197 6.002993 4.579462 3.602661 1.389824 0.000000 7.340769 8.115423 9.289308 8.141219 3.791420 4.310541 5.019878 1.438237 2.501062 6.252331 2.492652 3.783898 5.760818 6.617285 5.609901 6.961870 0.000000 7.872339 9.715565 10.315874 9.379829 4.308170 3.799779 5.754107 2.495301 3.790017 6.520564 1.439497 2.500819 4.989969 6.256431 6.869961 8.002152 2.846337 0.000000 8.570829 9.505339 10.627530 9.502030 4.929700 5.143975 6.257139 2.461618 3.769120 7.400237 2.854224 4.273072 6.561440 7.584755 6.956213 8.287607 1.393085 2.454722 0.000000 8.806487 10.235740 11.095964 10.062753 5.140369 4.937283 6.569288 2.857385 4.278741 7.516916 2.461912 3.767504 6.235153 7.429218 7.505943 8.749631 2.456793 1.392464 1.437259 0.000000 4.971558 5.395703 6.631517 5.445593 2.171714 3.478321 2.768918 2.173490 1.096519 4.173086 3.474276 3.937463 4.695842 5.008110 2.965038 4.349982 2.723548 4.665680 4.110408 4.914130 0.000000 6.236790 8.914013 8.911946 8.240748 3.472920 2.170937 4.645181 3.473374 3.938135 4.834489 2.175143 1.097166 2.703975 4.094035 6.042971 6.807577 4.664331 2.728806 4.914310 4.114798 5.034628 0.000000 4.636038 7.913561 7.336782 6.965539 3.505185 2.189766 3.940942 4.936531 4.668275 3.391107 4.114521 2.697888 1.095698 2.154704 5.336465 5.612502 6.346763 5.075541 6.964403 6.417174 5.635101 2.447566 0.000000 2.787197 6.374538 5.242884 5.209597 4.032755 3.495625 3.493794 6.272024 5.439798 2.192239 5.946949 4.672767 2.185422 1.092332 4.470429 4.109881 7.694833 7.173519 8.628682 8.399507 6.081392 4.811784 2.522407 0.000000 3.357520 2.780095 4.202432 2.940769 3.137516 4.532833 2.284184 4.634440 3.244465 3.350435 5.671641 5.598364 5.124943 4.691164 1.086784 2.199183 5.339972 7.027883 6.727816 7.470870 2.617409 6.610430 6.218692 5.541308 0.000000 7.423495 7.694600 9.103788 7.890366 4.134250 4.950296 5.146266 2.188972 2.731124 6.488909 3.483218 4.663746 6.380472 7.064814 5.454064 6.841576 1.096266 3.942603 2.165001 3.454506 2.493460 5.620871 7.085576 8.156685 4.980590 0.000000 8.329425 10.472506 10.883601 10.031410 4.947621 4.141146 6.360628 3.485019 4.668992 6.937801 2.189573 2.731263 5.099858 6.453606 7.586338 8.621104 3.942717 1.096382 3.453565 2.165376 5.622116 2.499252 4.946630 7.263959 7.857088 5.038983 0.000000 9.497629 10.154665 11.431125 10.261893 5.906837 6.215769 7.176444 3.455901 4.659557 8.379082 3.949362 5.368293 7.642279 8.634434 7.751072 9.113534 2.161955 3.437948 1.095263 2.193110 4.817195 5.990889 8.059380 9.688744 7.404850 2.498009 4.347870 0.000000 9.866971 11.327665 12.184054 11.156911 6.212552 5.915233 7.648251 3.952435 5.373875 8.558398 3.456939 4.659430 7.148516 8.394400 8.600691 9.839239 3.439813 2.162273 2.193465 1.095196 5.990165 4.823838 7.221400 9.329733 8.559803 4.348200 2.500161 2.512409 0.000000 0.9142262 0.1663274 0.1407249 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= 210 210 210 210 210 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 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= 9591 NPrTT= 50533 LenC2= 8219 LenP2D= 27345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.884272487452 -893.516864462340 0.367408025111 -892.210000292228 1.306864170112 -894.111323289697 -1.901322997469 -894.152878893033 -0.041555603336 -894.177733709735 -0.024854816702 -894.280179950161 -0.102446240427 -894.290092785102 -0.009912834940 -894.291276075500 -0.001183290398 -894.291528185105 -0.000252109605 -894.291543694070 -0.000015508966 -894.291553500510 -0.000009806440 -894.291646046843 -0.000092546333 -894.291645576743 0.000000470101 -894.291646331960 -0.000000755217 -894.291646236494 0.000000095466 -894.291646550337 -0.000000313843 -894.291646561696 -0.000000011359 -894.291646562215 -0.000000000519 -894.291646562346 -0.000000000131 -894.291646562343 0.000000000003 -894.291646562 21 8.915693034118e+02 -4.829216901178e+03 1.671251461353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23102823e+00 7.45786583e-01 -1.33207050e-07 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 8 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 -0.027565648 0.035627761 -0.000021788 0.014053951 -0.046203105 -0.000010654 -0.022079873 0.036840320 -0.000024636 -0.016778639 -0.005188094 0.000051956 0.005215895 -0.042367024 0.000043080 0.021694841 0.003675891 -0.000007899 -0.002996474 -0.004998048 0.000016940 -0.015279507 -0.015015332 0.000007783 -0.011455863 0.005720359 -0.000023362 0.005364175 0.007964586 -0.000015717 -0.001875884 0.023759269 -0.000010965 0.000532541 0.006947084 0.000012943 -0.026961149 0.023882948 -0.000033357 0.013487900 0.019548755 0.000022922 0.011085205 -0.023419268 -0.000014830 0.010330686 -0.010534042 0.000002322 0.018477329 -0.019051723 0.000012219 0.027572272 -0.000691950 -0.000032273 -0.014962980 -0.026640432 0.000003426 0.009514838 0.029538635 0.000017070 -0.001820194 -0.004054617 0.000004375 0.001600575 0.003927814 0.000001579 0.003380277 0.003067971 0.000005057 -0.004308366 0.004205644 -0.000005800 -0.001227630 -0.004463000 0.000004661 -0.004361304 -0.003873138 0.000002178 -0.000054476 0.005920715 0.000002912 0.003302404 -0.005347728 -0.000007298 0.006115097 0.001219749 -0.000002844 0.046203105 0.013797583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.311983574605 -894.312410464903 -0.000426890299 -894.312397571392 0.000012893512 -894.312414875141 -0.000017303750 -894.312413819608 0.000001055534 -894.312416212058 -0.000002392450 -894.312492186307 -0.000075974250 -894.312492520520 -0.000000334213 -894.312492342328 0.000000178193 -894.312492536077 -0.000000193750 -894.312492555165 -0.000000019088 -894.312492556163 -0.000000000998 -894.312492556424 -0.000000000261 -894.312492556443 -0.000000000018 -894.312492556464 -0.000000000021 -894.312492556 15 8.901671871573e+02 -4.783353763709e+03 1.649274958964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.866135 -18.796569 -18.794254 -14.213566 -10.026833 -9.998670 -9.954723 -9.952353 -9.949883 -9.946178 -9.943526 -9.943143 -9.940910 -9.939962 -9.932400 -9.930858 -9.927672 -9.927200 -9.926829 -9.926256 -1.107988 -1.057658 -0.948819 -0.830594 -0.802660 -0.782390 -0.759664 -0.744842 -0.722276 -0.696543 -0.682312 -0.646830 -0.614087 -0.587054 -0.566736 -0.561297 -0.545486 -0.520818 -0.497859 -0.482471 -0.477598 -0.477156 -0.464074 -0.439434 -0.432957 -0.426312 -0.424063 -0.423322 -0.407842 -0.396147 -0.393071 -0.382987 -0.377864 -0.375376 -0.356175 -0.340842 -0.339730 -0.321646 -0.312445 -0.307761 -0.289969 -0.277521 -0.261178 -0.254131 -0.246996 -0.238002 -0.235028 -0.202220 -0.141215 -0.110051 -0.067455 -0.055171 -0.032326 -0.006264 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1.181626 1.198982 1.229419 1.278311 1.295437 1.363678 1.373495 1.385299 1.408089 1.444567 1.568458 1.734254 1.738017 22.221044 22.406308 22.428477 22.487164 22.540877 22.548898 22.565578 22.604583 22.630230 22.662782 22.698616 22.705667 22.731678 22.755242 22.765079 22.786800 31.343727 41.453675 41.491077 41.552318 29.115321 29.116988 29.117271 22.046791 15.954262 15.953185 15.953451 15.951864 15.953045 15.953280 15.954029 15.954907 15.953465 15.953192 15.952764 15.952805 15.955587 15.954251 15.955719 15.954482 2.453221 2.517157 2.804495 1.521055 1.556708 1.929373 1.649825 1.733654 1.662097 1.718502 1.707657 1.864736 1.591762 1.718030 1.483640 1.504438 1.806566 1.589577 1.856876 1.554115 1.603488 1.582211 1.669114 1.405080 2.350948 1.513514 1.568401 1.330671 1.360275 1.470874 1.395340 1.458346 1.034154 1.660669 1.934432 1.145155 1.499260 1.640410 1.422892 1.172610 1.252857 1.267808 2.426271 2.419687 1.300274 1.399825 2.571567 1.347318 2.324481 1.507103 1.567918 1.754502 1.587402 1.769364 1.675245 2.623511 2.226147 2.104619 1.832096 1.524081 1.504725 1.347655 1.317402 1.531254 1.244001 1.693044 1.270150 1.698535 1.724886 2.315640 1.229278 1.463369 1.414548 1.503834 2.297927 1.398276 1.160567 1.504639 1.250903 1.613815 1.654777 1.282423 1.345663 1.620097 1.448972 1.356559 2.188089 1.893553 1.418791 2.046019 1.802130 2.253766 1.367382 1.414643 1.956436 1.779522 2.204702 1.465873 1.717733 1.621530 1.650665 1.582163 1.480067 1.494521 2.127260 2.242695 2.347027 2.287688 2.198209 2.456383 1.536760 2.194499 1.550119 2.136756 2.331750 1.546683 2.343430 1.529270 2.305508 2.269311 2.397432 1.582300 2.285213 2.489666 1.867118 2.249132 2.656421 1.676912 2.149886 2.750033 2.359922 2.947168 3.082833 2.615080 3.037989 2.926490 2.343932 2.449875 2.301792 2.264270 2.271508 2.552289 2.224963 2.373988 2.213587 2.244014 2.464781 2.700160 2.558596 2.883588 2.835516 2.841250 2.678618 2.958144 2.851544 2.766980 2.799612 2.950156 2.880292 2.932650 2.931086 2.906567 2.656873 2.896183 3.114572 2.759469 2.835563 2.988049 2.733141 2.939392 3.688773 2.943621 3.020376 2.889171 2.874855 4.917105 5.446428 5.349219 57.411604 57.408256 57.402174 57.409519 57.406336 57.397595 57.410047 57.410383 57.406478 57.401855 57.403763 57.398417 57.394396 57.382431 57.400523 57.377895 80.066472 105.851791 105.842369 105.838977 8.901671871573D+02 PT1634.400S 2017-07-30T18:11:53.000+02:00 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 O 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 -0.166668 -0.213326 -0.198354 0.051353 0.305083 0.485623 0.113065 0.432554 -0.616830 0.163981 0.399461 -0.680460 -0.448963 -0.381410 -0.452559 0.260179 -0.441528 -0.428597 -0.245720 -0.245432 0.246700 0.254987 0.258408 0.273273 0.291873 0.251674 0.249599 0.241243 0.240793 0.00000 -9.99867 -9.95472 -9.95235 -9.94988 -9.94618 -9.94353 -9.94314 -9.94091 -9.93996 -9.93240 -9.93086 -9.92767 -9.92720 -9.92683 -9.92626 -1.10799 -1.05766 -0.94882 -0.83059 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0.76465 -0.14299 -0.28522 0.20661 1.17432 0.81388 0.74595 0.60054 0.92205 0.93764 0.76664 0.18288 0.22336 0.24792 1.17440 0.81380 0.77258 0.36058 0.73501 0.97807 0.83428 0.02668 -0.04775 0.19813 1.17435 0.81379 0.75358 0.45541 0.92552 0.91356 0.76965 -0.11053 -0.29513 0.20639 1.17435 0.81385 0.74737 0.62435 0.92436 0.93882 0.75348 0.23402 0.23039 0.25136 1.17440 0.81399 0.75461 0.58008 0.92417 0.93394 0.74283 0.14091 0.13344 0.24241 1.17432 0.81411 0.74813 0.55837 0.93568 0.92125 0.78031 0.07324 0.11665 0.23710 1.17431 0.81404 0.74927 0.56673 0.88272 0.97229 0.77804 0.07729 0.18950 0.21686 1.17434 0.81400 0.77576 0.27522 0.87734 0.73784 0.92259 -0.03224 -0.00683 0.20598 1.17438 0.81400 0.75304 0.55422 0.92740 0.92922 0.75702 0.10093 0.17181 0.24709 1.17438 0.81400 0.75346 0.55397 0.91138 0.94524 0.75497 0.07822 0.18320 0.24678 1.17442 0.81412 0.75550 0.53754 0.93003 0.92570 0.74539 0.03668 0.07536 0.24202 1.17441 0.81413 0.75492 0.53877 0.94479 0.90948 0.74889 0.14816 -0.03908 0.24327 0.51551 0.23917 0.51491 0.23320 0.51444 0.23097 0.50940 0.22181 0.50514 0.19997 0.51558 0.23700 0.51549 0.23902 0.51529 0.25026 0.51530 0.25033 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 O 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 -0.198046 -0.219216 -0.196458 0.046956 0.339408 0.444479 0.128814 0.420961 -0.615184 0.154213 0.393421 -0.692335 -0.440789 -0.359149 -0.421055 0.255992 -0.429111 -0.415593 -0.236773 -0.237759 0.245321 0.251887 0.254588 0.268794 0.294893 0.247427 0.245494 0.234447 0.234374 0.00000 3.19228404e+00 7.78456786e-01 -4.73876494e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1140 1.9786 -0.0012 8.3517 -139.1304 -101.0605 -118.3275 -9.1096 0.0048 -0.0007 -19.6243 18.4456 1.1787 -9.1096 0.0048 -0.0007 333.4677 36.3008 0.0222 44.9223 42.2155 -0.0365 -27.9919 -1.5453 -0.0040 -0.0134 -8399.2621 -1399.0352 -124.7548 -296.1420 0.3948 -125.5696 0.0701 0.2442 0.0912 -1544.8510 -1336.8975 -306.3625 0.0608 0.1029 21.1492 0 -894.3124926 5.478E-9 7.076E-5 -14.5901712,13.7138649,0.8763062,-6.7727346,0.0035883,-0.0004898 C01 [X(C16H9N1O3)] 3.192284 0.7784568 -0.0004739 @ -0.000261200 0.000076578 -0.000000507 0.000046276 -0.000044112 -0.000015547 0.000154173 -0.000102425 -0.000015593 -0.000219737 0.000249855 0.000042708 0.000061797 0.000119430 -0.000000926 -0.000082563 -0.000068998 0.000000161 -0.000069144 -0.000016367 -0.000003433 0.000046364 0.000134452 0.000000031 -0.000015426 -0.000086791 0.000000119 0.000266408 -0.000039085 0.000001300 -0.000044383 -0.000126182 0.000000129 0.000044092 0.000042743 -0.000000091 0.000064291 -0.000012035 -0.000000042 -0.000059953 0.000036568 0.000000805 -0.000055372 -0.000031204 0.000003234 0.000120140 -0.000123701 -0.000012523 -0.000021605 -0.000050432 -0.000000272 0.000003431 0.000052425 -0.000000281 -0.000019128 -0.000021993 0.000000168 -0.000001267 0.000019897 -0.000000093 -0.000012086 0.000014472 0.000000224 -0.000004843 0.000000018 0.000000134 -0.000022408 0.000014911 -0.000000103 0.000000533 0.000004223 -0.000000168 0.000027882 -0.000009808 0.000000280 0.000013813 -0.000005722 0.000000107 0.000017206 -0.000013018 0.000000242 0.000009648 -0.000008822 -0.000000029 0.000013059 -0.000004875 -0.000000031 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000149344 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28904.inp" -scrdir="/scratch/" chk=000149344-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 000149344 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 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000268 0.000072 0.000877 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.219347e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.5991189339 218 516 218 68 68 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.592043 0.000000 2.716678 2.302967 0.000000 2.432161 1.301432 1.293152 0.000000 3.676718 5.558376 6.009718 5.089720 0.000000 4.196700 6.745265 6.809863 6.081989 1.462934 0.000000 2.321210 4.269097 4.562333 3.674698 1.447618 2.476289 0.000000 6.119408 7.385989 8.275457 7.213815 2.468088 2.872730 3.816718 0.000000 4.839708 5.974708 6.876923 5.796391 1.407687 2.481070 2.518944 1.421590 0.000000 1.405660 4.540678 4.088517 3.580170 2.473263 2.798544 1.417447 4.939421 3.787497 0.000000 6.448811 8.316532 8.876385 7.946870 2.869120 2.475377 4.314648 1.457867 2.484028 5.113734 0.000000 5.610193 8.009702 8.207369 7.432302 2.477348 1.413923 3.770872 2.479503 2.840969 4.212378 1.419118 0.000000 3.714847 6.860898 6.431490 5.962570 2.528158 1.450283 2.845534 4.322993 3.806546 2.386158 3.800097 2.489362 0.000000 2.498632 5.922280 5.184834 4.882800 2.940849 2.492883 2.514381 5.201701 4.347614 1.418191 4.967483 3.774168 1.392664 0.000000 2.320384 2.900642 3.680370 2.560233 2.658017 3.887405 1.437939 4.654290 3.236168 2.287163 5.451064 5.113460 4.242935 3.662295 0.000000 1.407137 2.319936 2.349445 1.433693 3.696157 4.648355 2.260989 5.926019 4.529772 2.226386 6.564197 6.002994 4.579462 3.602661 1.389824 0.000000 7.340769 8.115423 9.289308 8.141219 3.791419 4.310541 5.019877 1.438237 2.501062 6.252330 2.492651 3.783898 5.760817 6.617284 5.609901 6.961870 0.000000 7.872339 9.715565 10.315874 9.379829 4.308170 3.799779 5.754106 2.495301 3.790017 6.520564 1.439497 2.500819 4.989969 6.256431 6.869961 8.002152 2.846337 0.000000 8.570829 9.505340 10.627530 9.502031 4.929700 5.143976 6.257140 2.461619 3.769120 7.400238 2.854224 4.273073 6.561441 7.584755 6.956214 8.287608 1.393086 2.454722 0.000000 8.806486 10.235740 11.095964 10.062753 5.140369 4.937283 6.569288 2.857385 4.278741 7.516916 2.461912 3.767504 6.235153 7.429218 7.505943 8.749631 2.456793 1.392465 1.437259 0.000000 4.971557 5.395703 6.631517 5.445593 2.171714 3.478322 2.768917 2.173491 1.096518 4.173085 3.474276 3.937463 4.695842 5.008109 2.965038 4.349982 2.723548 4.665680 4.110409 4.914130 0.000000 6.236790 8.914014 8.911946 8.240748 3.472920 2.170937 4.645180 3.473375 3.938135 4.834489 2.175144 1.097166 2.703974 4.094034 6.042972 6.807578 4.664331 2.728807 4.914311 4.114799 5.034628 0.000000 4.636038 7.913561 7.336782 6.965540 3.505185 2.189765 3.940942 4.936531 4.668275 3.391107 4.114521 2.697888 1.095698 2.154705 5.336466 5.612503 6.346762 5.075541 6.964403 6.417174 5.635101 2.447566 0.000000 2.787197 6.374538 5.242884 5.209597 4.032755 3.495625 3.493794 6.272024 5.439797 2.192239 5.946949 4.672767 2.185423 1.092332 4.470429 4.109880 7.694833 7.173519 8.628682 8.399507 6.081392 4.811784 2.522408 0.000000 3.357519 2.780095 4.202432 2.940769 3.137517 4.532834 2.284185 4.634441 3.244465 3.350434 5.671641 5.598364 5.124943 4.691164 1.086783 2.199183 5.339972 7.027883 6.727817 7.470870 2.617409 6.610430 6.218692 5.541308 0.000000 7.423495 7.694601 9.103789 7.890367 4.134251 4.950297 5.146266 2.188972 2.731124 6.488909 3.483218 4.663746 6.380472 7.064814 5.454064 6.841576 1.096267 3.942603 2.165001 3.454506 2.493460 5.620872 7.085576 8.156685 4.980591 0.000000 8.329425 10.472507 10.883602 10.031411 4.947621 4.141147 6.360628 3.485019 4.668993 6.937802 2.189573 2.731263 5.099858 6.453606 7.586339 8.621105 3.942716 1.096381 3.453565 2.165376 5.622116 2.499253 4.946630 7.263960 7.857088 5.038983 0.000000 9.497628 10.154665 11.431125 10.261893 5.906836 6.215769 7.176444 3.455900 4.659556 8.379081 3.949361 5.368292 7.642278 8.634434 7.751071 9.113534 2.161955 3.437948 1.095262 2.193109 4.817195 5.990890 8.059379 9.688743 7.404850 2.498009 4.347869 0.000000 9.866971 11.327666 12.184055 11.156912 6.212552 5.915233 7.648251 3.952435 5.373876 8.558398 3.456939 4.659430 7.148516 8.394400 8.600692 9.839240 3.439813 2.162274 2.193465 1.095197 5.990165 4.823839 7.221400 9.329734 8.559804 4.348201 2.500161 2.512409 0.000000 C16H9NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,19,18,17,13,14,12,9,15,11,8,6,5,7,10,16,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;;s5s8;s1s7;s8;s6s11;s6;s10s13;s7;s1s4s15;s8;s11;s17;s18s19;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9142262 0.1663273 0.1407249 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= 9591 NPrTT= 50533 LenC2= 8219 LenP2D= 27345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.54D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.911912310904 -893.483668747010 0.428243563894 -892.034493007734 1.449175739277 -894.037077988837 -2.002584981104 -893.860147752190 0.176930236648 -894.265663285130 -0.405515532940 -894.308262366302 -0.042599081172 -894.311027440146 -0.002765073845 -894.312079803062 -0.001052362915 -894.312392196202 -0.000312393140 -894.312430086301 -0.000037890100 -894.312433966236 -0.000003879935 -894.312494534324 -0.000060568088 -894.312493082560 0.000001451764 -894.312494940688 -0.000001858128 -894.312494896951 0.000000043736 -894.312495117272 -0.000000220321 -894.312495156578 -0.000000039306 -894.312495158415 -0.000000001837 -894.312495158602 -0.000000000187 -894.312495158598 0.000000000005 -894.312495158593 0.000000000005 -894.312495159 22 8.901671646760e+02 -4.783353735415e+03 1.649274956647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 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= 1.13D-14 1.11D-09 XBig12= 2.60D+03 3.97D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 6.41D+02 7.65D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 4.08D+00 1.70D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 4.25D-03 7.69D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 1.58D-06 1.03D-04. 24 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 2.10D-10 2.44D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 3.28D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.766 0.129 219.318 -0.026 0.017 70.053 1035.385 -23.463 589.169 -0.070 0.054 105.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.400S 2017-07-30T18:21:01.000+02:00 -18.86614 -18.79657 -18.79425 -14.21357 -10.02683 -9.99867 -9.95472 -9.95235 -9.94988 -9.94618 -9.94353 -9.94314 -9.94091 -9.93996 -9.93240 -9.93086 -9.92767 -9.92720 -9.92683 -9.92626 -1.10799 -1.05766 -0.94882 -0.83060 -0.80266 -0.78239 -0.75966 -0.74484 -0.72228 -0.69654 -0.68231 -0.64683 -0.61409 -0.58705 -0.56674 -0.56130 -0.54549 -0.52082 -0.49786 -0.48247 -0.47760 -0.47716 -0.46407 -0.43943 -0.43296 -0.42631 -0.42406 -0.42332 -0.40784 -0.39615 -0.39307 -0.38299 -0.37786 -0.37538 -0.35618 -0.34084 -0.33973 -0.32165 -0.31244 -0.30776 -0.28997 -0.27752 -0.26118 -0.25413 -0.24700 -0.23800 -0.23503 -0.20222 -0.14121 -0.11005 -0.06745 -0.05517 -0.03233 -0.00626 0.00363 0.03581 0.07088 0.07766 0.07864 0.07940 0.08819 0.09376 0.11148 0.11567 0.11721 0.11901 0.12145 0.13125 0.14442 0.15694 0.17097 0.17706 0.19491 0.19820 0.20600 0.21115 0.21858 0.22736 0.22984 0.23066 0.24343 0.25193 0.26373 0.26476 0.26634 0.28142 0.28403 0.28665 0.29474 0.30125 0.31186 0.31722 0.32592 0.33235 0.33316 0.33613 0.34143 0.34669 0.35247 0.36156 0.36876 0.37030 0.37358 0.37553 0.37862 0.38586 0.39173 0.40465 0.40744 0.41652 0.42124 0.42774 0.42884 0.45057 0.45532 0.46082 0.47652 0.49253 0.49664 0.52632 0.53271 0.53644 0.53832 0.54535 0.54980 0.55842 0.56393 0.57222 0.58772 0.60268 0.62129 0.64210 0.65095 0.65147 0.66755 0.67496 0.70221 0.72373 0.72879 0.74527 0.76181 0.77340 0.79166 0.79800 0.81684 0.82674 0.84026 0.87972 0.88229 0.91630 0.92568 0.94870 0.95470 0.96080 0.97785 0.98356 0.99244 1.01741 1.03486 1.07836 1.08212 1.12244 1.13327 1.15374 1.15758 1.18163 1.19898 1.22942 1.27831 1.29544 1.36368 1.37350 1.38530 1.40809 1.44457 1.56846 1.73425 1.73802 22.22104 22.40631 22.42848 22.48716 22.54088 22.54890 22.56558 22.60458 22.63023 22.66278 22.69862 22.70567 22.73168 22.75524 22.76508 22.78680 31.34373 41.45368 41.49108 41.55232 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 O 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 -0.198049 -0.219218 -0.196457 0.046953 0.339411 0.444481 0.128808 0.420978 -0.615176 0.154220 0.393416 -0.692345 -0.440801 -0.359152 -0.421049 0.256000 -0.429112 -0.415596 -0.236778 -0.237756 0.245320 0.251886 0.254588 0.268795 0.294892 0.247425 0.245494 0.234448 0.234373 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 19 20 O O O N C C C C C C C C C C C C C C C C -0.198049 -0.219218 -0.196457 0.046953 0.339411 0.444481 0.128808 0.420978 -0.369855 0.154220 0.393416 -0.440460 -0.186213 -0.090358 -0.126157 0.256000 -0.181687 -0.170102 -0.002329 -0.003383 0.00000 -3.19830604e+00 7.53413237e-01 4.73972771e-04 4.41765935e+02 1.28891655e-01 2.19318464e+02 -2.57501353e-02 1.67935553e-02 7.00532625e+01 -4.1815 -0.0004 0.0003 0.0007 4.3183 8.4558 50.5026 61.8534 94.6264 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 50.4968 61.8517 94.6263 96.4587 123.7711 193.2422 202.3325 233.9810 262.4684 287.8589 340.4019 353.7187 395.1312 413.6799 432.7707 473.5542 519.3339 519.6703 546.9761 547.3701 571.9809 590.1460 623.2266 633.7777 665.4433 678.0490 707.2733 748.8507 756.8040 770.5923 778.8630 791.2723 811.1248 822.8409 862.0025 881.3317 892.8552 905.1599 908.2863 935.3243 961.7022 966.9932 974.3565 995.4497 1017.9983 1069.6925 1093.9739 1138.5881 1161.1094 1175.3240 1192.3626 1199.1173 1225.9683 1238.5384 1267.8808 1281.4101 1288.5599 1330.1686 1347.6593 1381.0899 1409.5058 1424.2489 1433.0136 1440.1194 1469.4681 1493.8899 1521.9824 1560.7025 1565.5391 1572.8141 1624.7301 1639.7073 3122.5074 3124.8291 3128.2833 3130.2814 3141.0925 3147.7301 3166.3949 3185.7062 3250.0582 7.0837 8.2165 6.0955 8.6881 5.5533 5.5022 7.8494 4.9860 7.5784 4.1806 5.1763 6.5883 7.7549 3.3634 6.7669 2.4654 4.6184 6.9199 3.6597 6.2663 4.3587 7.5261 6.7944 6.5573 3.7568 8.7181 8.0816 8.2828 1.2820 3.8386 4.8192 2.1613 1.4776 5.5119 1.4252 1.4694 5.2069 1.4819 8.2676 1.9666 3.4288 1.3912 1.4437 1.3546 2.3006 2.4877 3.0123 1.7904 1.6814 1.0905 1.5600 2.1876 2.7278 2.0052 2.6228 3.0479 1.8795 2.6326 10.9162 2.9371 5.0077 2.4629 3.0451 5.8474 4.6466 4.8391 6.2052 6.2122 6.6408 7.1196 6.6804 6.9272 1.0911 1.0866 1.0911 1.0894 1.0899 1.0950 1.1003 1.0964 1.0990 0.0106 0.0185 0.0322 0.0476 0.0501 0.1211 0.1893 0.1608 0.3076 0.2041 0.3534 0.4857 0.7134 0.3391 0.7467 0.3257 0.7339 1.1010 0.6451 1.1062 0.8402 1.5443 1.5549 1.5518 0.9802 2.3615 2.3819 2.7367 0.4326 1.3430 1.7224 0.7973 0.5728 2.1988 0.6240 0.6725 2.4456 0.7153 4.0186 1.0137 1.8684 0.7664 0.8076 0.7909 1.4047 1.6771 2.1241 1.3676 1.3356 0.8875 1.3067 1.8533 2.4155 1.8123 2.4842 2.9487 1.8387 2.7444 11.6810 3.3007 5.8616 2.9435 3.6843 7.1452 5.9115 6.3629 8.4688 8.9153 9.5896 10.3767 10.3900 10.9733 6.2676 6.2515 6.2910 6.2895 6.3356 6.3924 6.4998 6.5559 6.8394 0.2928 0.0673 0.6953 1.1589 0.5936 2.8324 1.4848 0.9387 0.3433 4.7412 1.0473 1.1463 0.2630 1.5108 5.6889 21.2990 0.1623 0.6820 0.0960 4.4247 0.0068 10.7856 0.1038 6.1602 0.7002 11.7056 5.1312 5.3704 77.1477 0.0415 2.5024 3.8014 7.9514 2.3507 0.0889 28.6183 1.7317 78.4015 7.2330 1.8176 0.2679 0.8354 12.5877 0.0053 4.3324 18.4568 11.9177 16.1846 74.9016 0.9236 87.9687 396.7336 66.5654 31.1386 168.5130 51.4067 11.9782 11.7153 128.7819 9.9834 4.6988 9.1157 7.3219 2.1405 3.5933 97.3952 144.4361 12.6974 3.1791 63.6780 10.6162 11.4540 6.6820 6.2926 2.8442 0.7176 7.3906 26.3639 41.6335 3.0386 3.2903 8 8 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.40 0.00 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