Gaussian 09 GINC-KIMIK2133 CBGUSER 000051991 EM64L-G09RevD.01 18-May-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 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5714.inp" -scrdir="/scratch/" chk=000051991.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051991 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 9 17 8 4 6 18 5 9 8 10 7 11 8 12 13 14 19 15 20 16 21 14 22 23 16 24 25 26 27 28 1.3635 1.4256 1.2241 1.4009 1.4008 1.0116 1.4048 1.399 1.4864 1.398 1.4049 1.399 1.4866 1.3978 1.396 1.3944 1.0863 1.396 1.0874 1.3945 1.0862 1.3947 1.0869 1.0862 1.3947 1.0862 1.0863 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 3 3 5 4 4 8 3 3 7 6 6 8 2 2 5 1 1 4 5 5 14 6 6 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 26 26 27 1 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 17 17 17 17 17 17 17 6 18 18 5 9 9 8 10 10 7 11 11 8 12 12 5 7 7 4 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 116.9864 123.5303 118.2233 118.2454 120.0325 120.9806 118.9868 118.8986 120.7584 120.343 120.0354 120.9764 118.9882 118.8869 120.7522 120.3608 120.7048 120.6789 118.6162 120.6629 119.0056 120.3316 119.5503 121.3887 119.061 120.3364 120.4379 119.2257 119.5529 121.3878 119.0593 120.2035 120.3052 119.4912 120.1694 119.9286 119.902 120.1921 119.8931 119.9148 120.1782 119.9224 119.8994 110.399 108.2517 110.8938 108.6201 110.008 108.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 6 6 18 18 4 4 18 18 3 3 9 9 3 3 5 5 4 4 10 10 4 4 8 8 3 3 11 11 3 3 7 7 6 6 12 12 6 6 8 8 1 1 4 4 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 11 11 24 24 1 1 1 1 1 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 17 17 17 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 4 13 26 27 28 5 9 5 9 7 11 7 11 8 10 8 10 1 13 1 13 2 7 2 7 14 19 14 19 8 12 8 12 15 20 15 20 2 5 2 5 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25 -90.0012 90.0039 -63.4157 177.8114 58.7722 -0.0358 -179.9814 179.5863 -0.3593 0.0691 -179.9728 -179.5529 0.4052 -0.0275 179.9906 179.9192 -0.0627 0.0011 179.996 -179.945 0.0499 -179.9762 0.056 0.0058 -179.962 0.0258 -179.9893 -179.9558 0.0291 -0.0362 179.969 -179.9951 0.0101 -179.9852 0.0321 -0.0267 179.9906 -179.992 -0.0242 0.0029 179.9706 0.0069 -179.9989 -179.9879 0.0063 179.9944 0.0327 -0.0005 -179.9623 0.0245 179.9822 -179.9608 -0.003 0.0265 -179.9864 -179.9906 -0.0035 -0.0073 179.9962 179.9984 0.0018 -0.0372 -179.995 179.9248 -0.0329 -0.0093 179.9873 -179.9964 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7099 LenP2D= 24069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.34D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.01103 0.01547 0.01655 0.01713 0.01796 0.01837 0.01912 0.01960 0.01993 0.02117 0.02122 0.02127 0.02137 0.02141 0.02149 0.02151 0.02153 0.02160 0.02179 0.02316 0.02547 0.04657 0.10028 0.10843 0.14185 0.14335 0.15986 0.16000 0.16001 0.16003 0.16003 0.16035 0.16109 0.16276 0.16494 0.21847 0.22042 0.22405 0.22659 0.23646 0.24186 0.24546 0.24923 0.24994 0.25097 0.25305 0.29699 0.32190 0.33316 0.33811 0.34304 0.34480 0.35120 0.35222 0.35250 0.35253 0.35256 0.35269 0.35565 0.37898 0.38989 0.41340 0.41981 0.42717 0.43861 0.44410 0.44871 0.45563 0.45744 0.45820 0.46132 0.46189 0.46510 0.47661 0.50117 0.53507 0.86396 RFO step: Lambda=-5.33490071D-07. 1 2 3 0.00124627 0.00000123 0.00000000 0.00000187 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66312 2.76837 2.41489 2.62881 2.63539 1.93267 2.68984 2.70345 2.80696 2.68905 2.70614 2.69039 2.80945 2.68516 2.64936 2.64702 2.06757 2.65216 2.07248 2.65166 2.06954 2.69480 2.06765 2.06877 2.69079 2.07068 2.06868 2.09156 2.07811 2.09146 2.04975 2.13588 2.04121 2.10608 2.11547 2.07378 2.09394 2.09452 2.07919 2.10948 2.08524 2.10077 2.09718 2.11509 2.07318 2.09491 2.13051 2.13250 2.02017 1.98191 2.20228 2.09899 2.10262 2.05027 2.13030 2.09024 2.09046 2.10248 2.11341 2.04306 2.12672 2.08666 2.10829 2.08823 2.10497 2.09969 2.07852 2.10530 2.08569 2.09220 2.08706 2.10214 2.09398 1.93636 1.83963 1.93642 1.91731 1.91583 1.91705 -3.13658 0.00432 -1.07294 3.13576 1.06157 -0.00272 3.13800 -3.13856 0.00216 0.00074 -3.14014 3.13637 -0.00451 0.00192 -3.14069 -3.13879 0.00179 -0.00210 3.14014 3.13864 -0.00231 3.14035 0.00066 -0.00021 -3.13990 0.00003 3.14109 3.14060 -0.00153 0.00196 -3.13970 -3.14034 0.00118 3.13984 -0.00108 -0.00104 3.14122 3.14093 -0.00257 -0.00059 3.13909 -0.00044 3.14156 3.14109 -0.00010 -3.13987 0.00324 0.00099 -3.13909 -0.00136 3.14105 3.14079 0.00002 0.00013 -3.14122 3.14105 -0.00030 -0.00046 -3.14154 3.14072 -0.00036 0.00085 -3.14155 3.14094 -0.00146 0.00062 -3.14149 -3.14122 -0.00014 -0.00005 -0.00020 0.00032 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00010 0.00009 -0.00004 -0.00002 -0.00010 0.00004 -0.00008 -0.00012 -0.00001 -0.00005 -0.00001 -0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00007 -0.00012 0.00006 0.00007 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00042 0.00029 0.00015 0.00004 0.00000 -0.00002 -0.00002 0.00007 -0.00016 0.00003 -0.00005 -0.00002 -0.00017 0.00007 -0.00013 -0.00011 0.00000 -0.00007 -0.00002 -0.00010 0.00000 0.00002 -0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00008 -0.00004 -0.00008 0.00024 -0.00001 -0.00011 0.00012 -0.00004 0.00010 -0.00006 -0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00006 -0.00007 0.00010 -0.00032 0.00022 0.00010 0.00001 -0.00014 0.00013 0.00002 -0.00006 0.00004 -0.00001 -0.00014 0.00015 -0.00008 0.00012 -0.00004 0.00006 0.00001 -0.00007 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00005 -0.00024 -0.00017 0.00000 0.00020 0.00014 0.00028 0.00078 -0.00016 -0.00004 0.00002 0.00018 0.00012 -0.00045 -0.00051 -0.00026 -0.00018 0.00039 0.00048 0.00014 0.00002 0.00019 0.00007 0.00038 -0.00009 0.00032 -0.00015 0.00025 -0.00034 0.00037 -0.00022 0.00005 0.00010 -0.00007 -0.00002 0.00003 0.00009 -0.00005 0.00001 -0.00006 -0.00005 0.00003 0.00003 -0.00033 0.00026 -0.00039 0.00020 -0.00003 -0.00005 0.00003 0.00001 -0.00044 -0.00050 0.00009 0.00003 -0.00010 -0.00011 -0.00016 -0.00016 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00003 0.00009 0.00009 0.00002 0.00005 0.00000 0.00003 -0.00035 -0.00067 0.00036 -0.00007 0.00001 -0.00005 -0.00005 -0.00020 -0.00022 0.00025 0.00000 0.00000 -0.00019 0.00010 -0.00009 -0.00017 0.00000 -0.00004 0.00001 -0.00009 0.00000 0.00008 0.00000 0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00021 -0.00011 0.00044 -0.00031 0.00010 0.00007 -0.00017 -0.00008 0.00005 0.00003 0.00003 -0.00007 0.00004 -0.00006 -0.00004 0.00010 -0.00010 -0.00002 0.00013 -0.00019 -0.00003 0.00022 0.00000 -0.00022 0.00022 -0.00002 0.00003 -0.00001 -0.00001 -0.00022 0.00023 -0.00004 -0.00021 0.00025 -0.00007 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00022 0.00025 -0.00005 -0.00014 -0.00029 0.00003 0.00241 0.00180 -0.00018 -0.00027 -0.00043 0.00014 0.00048 -0.00213 -0.00179 -0.00052 -0.00062 0.00184 0.00174 0.00048 0.00071 0.00013 0.00037 -0.00076 -0.00019 -0.00043 0.00015 0.00008 -0.00067 -0.00016 -0.00091 -0.00082 0.00018 -0.00058 0.00041 0.00027 0.00008 0.00037 0.00018 -0.00011 -0.00002 -0.00021 -0.00012 -0.00044 0.00031 -0.00025 0.00050 -0.00001 -0.00007 -0.00020 -0.00025 0.00043 -0.00078 -0.00022 -0.00143 0.00075 0.00055 -0.00029 -0.00048 0.00007 -0.00003 -0.00002 -0.00012 -0.00013 -0.00009 -0.00007 -0.00004 -0.00023 -0.00003 0.00096 0.00116 0.00009 0.00006 0.00020 0.00016 0.00007 -0.00038 0.00052 -0.00003 0.00002 -0.00007 -0.00007 -0.00013 -0.00038 0.00028 -0.00005 -0.00002 -0.00036 0.00017 -0.00022 -0.00027 0.00000 -0.00012 -0.00001 -0.00019 0.00000 0.00010 -0.00003 -0.00001 0.00007 -0.00003 -0.00002 -0.00009 -0.00003 -0.00002 0.00003 -0.00012 0.00033 -0.00020 0.00006 0.00017 -0.00023 -0.00011 0.00003 0.00008 0.00002 -0.00006 0.00004 -0.00009 -0.00004 0.00013 -0.00015 -0.00008 0.00023 -0.00051 0.00020 0.00032 0.00001 -0.00035 0.00034 0.00000 -0.00004 0.00004 -0.00002 -0.00036 0.00038 -0.00012 -0.00009 0.00021 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00011 0.00027 0.00001 -0.00022 -0.00015 -0.00009 0.00018 0.00269 0.00258 -0.00034 -0.00031 -0.00042 0.00032 0.00061 -0.00259 -0.00230 -0.00078 -0.00080 0.00223 0.00222 0.00062 0.00073 0.00033 0.00044 -0.00039 -0.00028 -0.00010 0.00000 0.00033 -0.00101 0.00021 -0.00113 -0.00076 0.00028 -0.00065 0.00039 0.00030 0.00017 0.00032 0.00019 -0.00017 -0.00008 -0.00018 -0.00009 -0.00078 0.00057 -0.00064 0.00070 -0.00004 -0.00011 -0.00017 -0.00024 -0.00001 -0.00128 -0.00013 -0.00140 0.00065 0.00045 -0.00044 -0.00064 0.00003 -0.00005 -0.00006 -0.00014 -0.00011 -0.00011 -0.00004 -0.00004 -0.00020 0.00000 0.00106 0.00125 0.00011 0.00011 0.00019 0.00020 2.66319 2.76799 2.41541 2.62878 2.63541 1.93260 2.68977 2.70331 2.80658 2.68933 2.70608 2.69037 2.80909 2.68533 2.64914 2.64675 2.06757 2.65204 2.07247 2.65146 2.06954 2.69490 2.06762 2.06876 2.69087 2.07066 2.06866 2.09147 2.07808 2.09144 2.04978 2.13576 2.04154 2.10588 2.11553 2.07394 2.09371 2.09441 2.07922 2.10956 2.08526 2.10071 2.09722 2.11500 2.07314 2.09504 2.13036 2.13242 2.02040 1.98140 2.20248 2.09930 2.10263 2.04991 2.13064 2.09024 2.09043 2.10252 2.11338 2.04270 2.12710 2.08654 2.10821 2.08844 2.10496 2.09975 2.07847 2.10529 2.08571 2.09218 2.08711 2.10221 2.09387 1.93664 1.83964 1.93620 1.91717 1.91574 1.91723 -3.13389 0.00690 -1.07328 3.13545 1.06115 -0.00240 3.13861 -3.14115 -0.00014 -0.00004 -3.14094 3.13861 -0.00229 0.00254 -3.13996 -3.13846 0.00223 -0.00248 3.13986 3.13853 -0.00231 3.14067 -0.00036 0.00000 -3.14103 -0.00073 3.14137 3.13995 -0.00114 0.00226 -3.13953 -3.14002 0.00137 3.13968 -0.00116 -0.00122 3.14113 3.14015 -0.00201 -0.00124 3.13979 -0.00048 3.14145 3.14092 -0.00035 -3.13988 0.00196 0.00086 -3.14048 -0.00071 3.14150 3.14035 -0.00062 0.00016 -3.14127 3.14099 -0.00044 -0.00056 3.14154 3.14068 -0.00040 0.00065 -3.14156 -3.14119 -0.00021 0.00073 -3.14137 -3.14102 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000044 0.005310 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.557975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 9 17 8 4 6 18 5 9 8 10 7 11 8 12 13 14 19 15 20 16 21 14 22 23 16 24 25 26 27 28 1.4093 1.465 1.2779 1.3911 1.3946 1.0227 1.4234 1.4306 1.4854 1.423 1.432 1.4237 1.4867 1.4209 1.402 1.4007 1.0941 1.4035 1.0967 1.4032 1.0952 1.426 1.0942 1.0947 1.4239 1.0958 1.0947 1.1068 1.0997 1.1068 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 4 4 6 3 3 5 4 4 8 3 3 7 6 6 8 2 2 5 1 1 4 5 5 14 6 6 15 7 7 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 1 26 26 27 1 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 17 17 17 17 17 17 17 6 18 18 5 9 9 8 10 10 7 11 11 8 12 12 5 7 7 4 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 117.4423 122.3769 116.9527 120.6696 121.2075 118.8187 119.9737 120.0069 119.1286 120.8644 119.4753 120.365 120.1596 121.1859 118.7847 120.0294 122.0695 122.1832 115.7472 113.5553 126.1815 120.2632 120.4713 117.4717 122.0571 119.7618 119.7746 120.4635 121.0893 117.0585 121.8522 119.5569 120.7962 119.6468 120.6061 120.3035 119.0904 120.6246 119.5013 119.8741 119.5799 120.444 119.9761 110.9453 105.4028 110.9486 109.854 109.7691 109.8389 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 17 17 9 9 9 6 6 18 18 4 4 18 18 3 3 9 9 3 3 5 5 4 4 10 10 4 4 8 8 3 3 11 11 3 3 7 7 6 6 12 12 6 6 8 8 1 1 4 4 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 11 11 24 1 1 1 1 1 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 17 17 17 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 4 13 26 27 28 5 9 5 9 7 11 7 11 8 10 8 10 1 13 1 13 2 7 2 7 14 19 14 19 8 12 8 12 15 20 15 20 2 5 2 5 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 -179.7128 0.2474 -61.4751 179.666 60.8234 -0.1559 179.7943 -179.8262 0.124 0.0426 -179.9168 179.7009 -0.2585 0.1101 -179.9481 -179.8395 0.1023 -0.1202 179.917 179.8306 -0.1322 179.9286 0.0376 -0.0122 -179.9032 0.0018 179.9711 179.9431 -0.0876 0.1123 -179.8917 -179.9282 0.0678 179.8998 -0.0621 -0.0593 179.9787 179.9619 -0.1473 -0.0341 179.8567 -0.025 179.998 179.971 -0.006 -179.9013 0.1857 0.0565 -179.8565 -0.078 179.969 179.9542 0.0011 0.0074 -179.9788 179.9691 -0.0171 -0.0261 180.0033 179.9498 -0.0208 0.0486 -179.9978 -180.0374 -0.0839 0.0353 -179.9939 -179.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.983531 0.000000 2.815592 4.049671 0.000000 2.400395 3.604818 1.400899 0.000000 3.670031 2.359218 2.430167 1.404757 0.000000 4.215881 3.604778 1.400846 2.468381 2.878170 0.000000 5.090306 2.359065 2.430277 2.878279 2.556591 1.404895 0.000000 4.890566 1.224052 2.825619 2.490185 1.486438 2.490296 1.486602 0.000000 1.363517 4.771664 2.436646 1.398967 2.415608 3.739415 4.276885 3.771179 0.000000 4.161079 2.821910 3.712886 2.436495 1.398015 4.276177 3.839905 2.502703 2.797769 0.000000 5.056440 4.771674 2.436582 3.739425 4.276812 1.399004 2.415777 3.771385 4.872061 5.674735 0.000000 6.454383 2.821848 3.712750 4.276108 3.839848 2.436388 1.397838 2.502917 5.674629 5.002935 2.797736 0.000000 2.377818 5.013964 3.710758 2.424560 2.784819 4.892760 5.144099 4.271208 1.396015 2.417492 6.131619 6.515297 0.000000 3.655244 4.214119 4.204985 2.804139 2.412802 5.107097 4.969112 3.778314 2.419311 1.394396 6.466398 6.234662 1.394707 0.000000 6.423334 5.014112 3.710733 4.892840 5.144162 2.424642 2.785050 4.271600 6.131665 6.515505 1.396006 2.417660 7.316861 7.480148 0.000000 7.019748 4.214141 4.204795 5.107017 4.969057 2.804000 2.412755 3.778584 6.466282 6.234713 2.419149 1.394482 7.479965 7.381042 1.394690 0.000000 1.425621 6.701687 3.433133 3.237531 4.473095 4.742107 5.696196 5.607145 2.378180 4.973205 5.417580 7.004951 3.213505 4.453969 6.775876 7.465845 0.000000 2.466486 5.061275 1.011622 2.079974 3.333193 2.080157 3.333455 3.837224 2.617617 4.512105 2.617869 4.512169 4.006024 4.772989 4.006273 4.773047 2.940698 0.000000 5.247071 2.557100 4.599062 3.427857 2.171727 4.932202 4.212111 2.737888 3.883911 1.086283 6.317323 5.164318 3.394896 2.143796 6.986200 6.496403 6.029605 5.469984 0.000000 4.870336 5.730784 2.683842 4.083410 4.902543 2.163554 3.407943 4.651276 4.985458 6.277124 1.087384 3.885003 6.337568 6.885796 2.147920 3.398486 5.108091 2.432974 7.033340 0.000000 7.233542 2.557116 4.598908 4.932148 4.212137 3.427696 2.171475 2.738122 6.317230 5.164373 3.883777 1.086184 6.986013 6.496383 3.394917 2.143774 7.819344 5.469982 5.095122 4.970943 0.000000 2.617988 6.080199 4.592346 3.410585 3.871672 5.856709 6.202383 5.358077 2.159038 3.398374 7.028879 7.582470 1.086879 2.149190 8.269080 8.509019 3.287896 4.716083 4.283978 7.123906 8.071159 0.000000 4.528394 4.885152 5.291179 3.890325 3.398486 6.169496 5.941137 4.653320 3.402346 2.153015 7.538665 7.148854 2.153011 1.086194 8.520630 8.351067 5.259156 5.843552 2.463986 7.971748 7.307413 2.471259 0.000000 7.173535 6.081055 4.587592 5.852821 6.200116 3.407242 3.871255 5.357802 7.024170 7.580601 2.154093 3.400778 8.264882 8.506155 1.086205 2.153142 7.441767 4.710369 8.070234 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13215 0.85961 0.92922 0.88945 1.34964 1.03049 1.11145 0.46656 0.19314 0.32679 1.13242 0.85926 0.96844 0.84592 1.32624 1.09318 0.99011 0.43705 0.21505 0.35176 1.15903 0.83121 0.81408 0.76264 0.96722 0.99694 1.18118 0.11457 0.19466 0.46429 1.17428 0.81376 0.76187 0.31025 0.88829 0.90916 0.81974 0.01166 0.04200 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4.166551 0.000000 2.375720 3.692080 1.391106 0.000000 3.700212 2.419721 2.452182 1.423403 0.000000 4.056280 3.712429 1.394591 2.440855 2.875687 0.000000 4.980413 2.422220 2.441498 2.845042 2.516979 1.432026 0.000000 4.892637 1.277907 2.888647 2.519356 1.485377 2.542796 1.486696 0.000000 1.409262 4.888996 2.429083 1.430604 2.471318 3.729013 4.274996 3.831246 0.000000 4.234307 2.897196 3.737166 2.454150 1.422984 4.297477 3.839654 2.529799 2.830809 0.000000 4.870669 4.896195 2.445223 3.735047 4.299161 1.423691 2.475113 3.843671 4.871899 5.720400 0.000000 6.346769 2.882276 3.728600 4.265307 3.831188 2.455467 1.420926 2.518662 5.694604 5.041201 2.831543 0.000000 2.506856 5.132200 3.713081 2.456378 2.848388 4.895776 5.151147 4.333738 1.401980 2.455532 6.146804 6.553215 0.000000 3.779255 4.296528 4.217262 2.826414 2.451232 5.117098 4.967015 3.813752 2.443673 1.400745 6.497041 6.269725 1.426029 0.000000 6.248931 5.116090 3.721130 4.886139 5.156700 2.445464 2.839899 4.326536 6.137540 6.561764 1.403462 2.443166 7.339826 7.514668 0.000000 6.889562 4.284955 4.230118 5.107440 4.975700 2.835550 2.459089 3.813566 6.491095 6.283052 2.456263 1.403196 7.521829 7.424366 1.423906 0.000000 1.464959 7.336029 4.129543 3.724902 4.924027 5.518500 6.428472 6.231730 2.456625 5.156586 6.272823 7.805340 2.916924 4.341346 7.665286 8.349321 0.000000 2.227362 5.188611 1.022725 2.066604 3.354450 2.108532 3.374967 3.910736 2.567125 4.519937 2.658927 4.558972 3.963786 4.755999 4.053120 4.836030 3.613935 0.000000 5.326462 2.554363 4.605932 3.430709 2.158328 4.927519 4.174019 2.706875 3.924557 1.094108 6.337647 5.163643 3.460207 2.187698 7.001850 6.506296 6.236548 5.469339 0.000000 4.647760 5.859959 2.685072 4.074603 4.924538 2.186410 3.467078 4.726313 4.965786 6.312211 1.096707 3.928249 6.330102 6.900826 2.175586 3.452521 5.939630 2.461174 7.048791 0.000000 7.114985 2.520821 4.590746 4.883408 4.149216 3.432141 2.152709 2.681317 6.301711 5.147652 3.926206 1.095152 6.983249 6.481341 3.450607 2.188665 8.550680 5.494894 5.035020 5.022857 0.000000 2.801106 6.203264 4.601904 3.454300 3.942427 5.865724 6.217409 5.427800 2.175657 3.440240 7.046426 7.626884 1.094155 2.185026 8.295205 8.556546 2.621856 4.675526 4.360651 7.115900 8.075687 0.000000 4.676535 4.970065 5.311872 3.921120 3.445301 6.191570 5.952815 4.697500 3.428926 2.169806 7.581045 7.201231 2.179458 1.094744 8.569436 8.410392 4.998618 5.830783 2.533908 7.995570 7.309701 2.499514 0.000000 6.991695 6.190025 4.605983 5.855669 6.223092 3.437384 3.935655 5.422278 7.034562 7.635547 2.164488 3.434989 8.291847 8.547896 1.095759 2.186895 8.356319 4.764634 8.095373 2.499094 4.360483 9.207804 9.613755 0.000000 7.983569 4.948898 5.324805 6.178878 5.955333 3.930227 3.451508 4.691073 7.573166 7.207622 3.444090 2.173470 8.573620 8.405563 2.187121 1.094699 9.442582 5.915019 7.326622 4.352272 2.535856 9.619544 9.360491 2.516653 0.000000 2.128464 7.553719 4.654942 4.095787 5.159007 6.030017 6.840775 6.518740 2.774611 5.214278 6.855429 8.229806 2.903476 4.270838 8.227769 8.845098 1.106803 4.239029 6.254779 6.576639 8.918865 2.415774 4.797542 8.950236 9.935038 0.000000 2.052119 8.111552 4.521653 4.427114 5.739333 5.854106 6.933388 6.941345 3.336371 6.131469 6.380318 8.250156 3.988011 5.405039 7.783063 8.627446 1.099689 3.791814 7.222089 5.865279 9.084169 3.716389 6.093910 8.351648 9.706457 1.805843 0.000000 2.128466 7.542806 4.651492 4.090008 5.150510 6.024481 6.832246 6.509284 2.769992 5.204903 6.851355 8.220081 2.897659 4.262842 8.221767 8.836470 1.106752 4.237504 6.244610 6.575402 8.907774 2.413955 4.789799 8.945127 9.925670 1.810676 1.805633 0.000000 0.8597461 0.3483732 0.2483196 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7049 LenP2D= 23810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.057765502331 -743.997292698674 0.060472803657 -744.229900601050 -0.232607902376 -744.281862815191 -0.051962214141 -744.327152598822 -0.045289783632 -744.330746740210 -0.003594141388 -744.331252988891 -0.000506248680 -744.331312255133 -0.000059266242 -744.331318537124 -0.000006281991 -744.331243368863 0.000075168260 -744.331243151417 0.000000217446 -744.331243597320 -0.000000445903 -744.331243621573 -0.000000024253 -744.331243648782 -0.000000027210 -744.331243649923 -0.000000001140 -744.331243649915 0.000000000007 -744.331243649931 -0.000000000016 -744.331243650 17 7.417172534362e+02 -3.988997933463e+03 1.375944350996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03334754e-01 -1.93840807e+00 -4.88720243e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001808786 -0.030482114 0.030610957 0.017931817 0.072917514 -0.007183631 0.000953143 0.005639975 -0.002143527 0.017590229 -0.009899200 0.000823079 0.021751980 0.002519437 -0.000328654 -0.012690736 -0.005173302 0.001055561 -0.021400388 0.014262856 -0.000501740 -0.010970424 -0.047901847 0.004820389 -0.015026233 0.019150903 -0.004997438 -0.008952117 0.007506305 -0.000486563 0.004629302 -0.016406274 0.001046927 0.011477997 0.000090466 -0.000433971 -0.004985113 -0.004116216 0.000062313 -0.003506584 0.013470525 -0.000252324 -0.001953487 -0.012338603 0.001162184 0.011882217 0.011837452 -0.001475340 -0.004431817 -0.010642833 -0.013718428 -0.004281057 -0.007589248 0.003483361 0.007493790 0.003332847 -0.000663357 -0.002634620 -0.006330662 0.000809407 -0.004928511 0.006716145 -0.000394143 -0.004107565 -0.005482288 0.001089777 -0.004537269 0.003894155 0.000019062 0.003665404 -0.005113623 0.000339896 0.005873922 0.001519943 -0.000329669 -0.005388617 0.002642092 -0.007143819 -0.001181207 -0.004339658 0.003633114 0.005917157 0.000315253 -0.008903423 0.072917514 0.013191437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.354728804377 -744.354813323553 -0.000084519177 -744.354809713455 0.000003610098 -744.354814264247 -0.000004550792 -744.354808830694 0.000005433553 -744.354807553772 0.000001276921 -744.354809128254 -0.000001574481 -744.354809106367 0.000000021887 -744.354809147178 -0.000000040811 -744.354809149574 -0.000000002397 -744.354809149653 -0.000000000079 -744.354809149613 0.000000000040 -744.354809150 12 7.407047380417e+02 -3.953179826911e+03 1.358742775221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 4160749568 MDV= 3988965027 LenX= 3988965027 LenY= 3988927722 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= 18528 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 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 -18.814669 -18.723661 -14.053094 -9.978127 -9.969358 -9.968661 -9.966097 -9.965434 -9.920336 -9.918540 -9.917084 -9.916681 -9.915090 -9.911040 -9.907445 -9.907103 -9.903516 -0.989001 -0.919119 -0.900661 -0.789878 -0.772710 -0.713103 -0.705797 -0.686595 -0.671894 -0.645934 -0.595604 -0.584284 -0.560690 -0.540060 -0.504651 -0.504145 -0.496956 -0.458184 -0.435932 -0.431440 -0.430519 -0.415252 -0.406426 -0.395946 -0.395404 -0.387679 -0.385690 -0.349574 -0.347287 -0.345282 -0.329329 -0.326204 -0.318800 -0.308228 -0.302091 -0.300461 -0.282265 -0.236538 -0.230517 -0.213193 -0.185317 -0.181033 -0.086114 -0.051247 -0.034973 -0.015635 0.016687 0.022112 0.072648 0.078786 0.089891 0.094846 0.100621 0.127596 0.134157 0.138274 0.140266 0.144519 0.153680 0.157042 0.162199 0.165457 0.178908 0.200728 0.203529 0.211069 0.215158 0.215643 0.229382 0.231498 0.252829 0.253955 0.254342 0.264897 0.278610 0.280351 0.281764 0.287688 0.304505 0.307091 0.310080 0.318617 0.327088 0.340933 0.342162 0.348244 0.360039 0.360575 0.366179 0.380071 0.381125 0.384930 0.386481 0.391442 0.400791 0.411200 0.415817 0.419074 0.429584 0.447524 0.456572 0.467203 0.478595 0.482792 0.491092 0.508139 0.515826 0.550821 0.559816 0.562338 0.582208 0.601315 0.610316 0.619813 0.628838 0.640135 0.641501 0.674341 0.679868 0.703428 0.727409 0.743913 0.795207 0.802630 0.805379 0.821086 0.844110 0.849247 0.860617 0.878323 0.920316 0.940071 0.949963 0.961863 0.980570 0.986228 1.003237 1.023689 1.029596 1.041223 1.053848 1.109975 1.111228 1.126940 1.139433 1.161956 1.169819 1.184843 1.210712 1.244110 1.264572 1.303111 1.367127 1.447975 1.471625 1.510318 1.702503 1.775954 22.242240 22.433483 22.497386 22.518043 22.563739 22.574417 22.589317 22.630173 22.673172 22.676413 22.703484 22.729209 22.778262 22.786733 31.515713 41.539921 41.581736 29.116767 29.117652 22.044250 15.955049 15.954747 15.958366 15.954584 15.952932 15.954613 15.955903 15.954656 15.952229 15.952309 15.955632 15.954430 15.955523 15.954293 2.516458 2.481610 2.009069 1.557947 1.596503 1.681973 1.647218 1.685090 1.703224 1.663819 1.539223 1.601835 1.632665 1.646752 1.449026 1.508376 1.364642 1.660832 1.382410 1.174817 1.383770 1.330682 1.489080 1.465237 1.081389 1.360058 1.384490 1.642263 1.663585 1.101439 1.400801 1.598713 1.617720 1.758764 1.330497 1.905712 1.478888 1.225897 1.286771 1.687170 2.362834 1.649183 1.695579 1.473727 1.540719 1.687765 1.899977 1.809484 1.424347 1.202408 1.480366 1.820416 1.355247 1.236867 1.247703 1.213988 1.511771 2.023479 1.246098 1.688384 1.374597 1.582082 1.704807 1.606355 1.449108 1.729908 1.129479 1.304081 1.121644 2.072415 1.567367 1.243925 1.116532 1.350482 1.652974 1.290881 1.581371 2.042175 1.746308 1.331987 1.861515 1.370436 2.231235 1.827350 1.360568 2.040216 1.411527 2.102950 1.907435 2.065970 1.508702 1.504326 1.774158 1.481487 2.023132 1.975059 1.537784 1.976491 2.379578 2.325811 2.374824 1.501252 1.612445 2.279904 1.529046 2.490655 2.141042 2.548752 1.534774 2.143475 2.287961 2.221038 2.707297 2.888398 2.638510 1.794681 2.076257 2.964203 3.010358 2.755563 2.627579 2.768228 2.741577 2.430919 2.709777 2.606568 2.574949 2.335593 2.643349 2.680108 2.788528 2.974358 2.829474 2.814236 2.888435 2.871548 2.950405 2.784505 2.496832 2.568845 2.806261 2.851115 2.801027 2.734280 2.713980 2.911767 2.895376 2.929151 2.750599 2.841182 2.842849 2.776302 3.178909 2.975280 2.911265 3.912212 5.200370 5.436812 57.412398 57.407361 57.390231 57.412706 57.407229 57.404938 57.409680 57.404512 57.398041 57.400471 57.401253 57.390689 57.382087 57.382964 80.070541 105.841107 105.843575 7.407047380417D+02 PT2384.800S 2017-05-18T20:38:47.000+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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.288502 -0.219438 -0.485808 0.073120 0.214609 0.269964 0.155625 0.047372 0.244509 -0.406141 -0.408678 -0.361372 -0.374109 -0.215124 -0.217940 -0.259383 -0.536533 0.320667 0.282401 0.236016 0.282063 0.252510 0.236812 0.235924 0.238043 0.229887 0.239850 0.213659 0.00000 -9.96866 -9.96610 -9.96543 -9.92034 -9.91854 -9.91708 -9.91668 -9.91509 -9.91104 -9.90745 -9.90710 -9.90352 -0.98900 -0.91912 -0.90066 -0.78988 -0.77271 -0.71310 -0.70580 -0.68660 -0.67189 -0.64593 -0.59560 -0.58428 -0.56069 -0.54006 -0.50465 -0.50415 -0.49696 -0.45818 -0.43593 -0.43144 -0.43052 -0.41525 -0.40643 -0.39595 -0.39540 -0.38768 -0.38569 -0.34957 -0.34729 -0.34528 -0.32933 -0.32620 -0.31880 -0.30823 -0.30209 -0.30046 -0.28226 -0.23654 -0.23052 -0.21319 -0.18532 -0.18103 -0.08611 -0.05125 -0.03497 -0.01563 0.01669 0.02211 0.07265 0.07879 0.08989 0.09485 0.10062 0.12760 0.13416 0.13827 0.14027 0.14452 0.15368 0.15704 0.16220 0.16546 0.17891 0.20073 0.20353 0.21107 0.21516 0.21564 0.22938 0.23150 0.25283 0.25395 0.25434 0.26490 0.27861 0.28035 0.28176 0.28769 0.30450 0.30709 0.31008 0.31862 0.32709 0.34093 0.34216 0.34824 0.36004 0.36058 0.36618 0.38007 0.38113 0.38493 0.38648 0.39144 0.40079 0.41120 0.41582 0.41907 0.42958 0.44752 0.45657 0.46720 0.47859 0.48279 0.49109 0.50814 0.51583 0.55082 0.55982 0.56234 0.58221 0.60131 0.61032 0.61981 0.62884 0.64014 0.64150 0.67434 0.67987 0.70343 0.72741 0.74391 0.79521 0.80263 0.80538 0.82109 0.84411 0.84925 0.86062 0.87832 0.92032 0.94007 0.94996 0.96186 0.98057 0.98623 1.00324 1.02369 1.02960 1.04122 1.05385 1.10997 1.11123 1.12694 1.13943 1.16196 1.16982 1.18484 1.21071 1.24411 1.26457 1.30311 1.36713 1.44797 1.47163 1.51032 1.70250 1.77595 22.24224 22.43348 22.49739 22.51804 22.56374 22.57442 22.58932 22.63017 22.67317 22.67641 22.70348 22.72921 22.77826 22.78673 31.51571 41.53992 41.58174 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85944 0.93840 0.90373 1.09568 1.02523 1.31781 0.30219 0.25099 0.48745 1.13252 0.85919 0.97200 0.86800 1.31782 1.04992 1.00013 0.45281 0.23382 0.37125 1.15905 0.83118 0.81791 0.75708 0.97443 1.00368 1.16380 0.10889 0.19913 0.45389 1.17429 0.81379 0.75802 0.36222 0.87024 0.90905 0.82322 -0.00912 0.03197 0.19760 1.17430 0.81381 0.74969 0.45653 0.92417 0.89491 0.80841 -0.09676 -0.20572 0.24368 1.17436 0.81385 0.76385 0.33497 0.83796 0.94690 0.79433 0.01012 -0.12897 0.18825 1.17430 0.81382 0.74860 0.46570 0.92624 0.89066 0.80984 -0.05451 -0.18801 0.24682 1.17452 0.81371 0.77939 0.34542 0.92424 0.86670 0.71368 0.06637 0.07800 0.19173 1.17437 0.81389 0.76713 0.31059 0.94978 0.75494 0.84923 -0.04234 -0.03337 0.21328 1.17436 0.81403 0.75156 0.56833 0.91004 0.95816 0.74953 0.06069 0.18956 0.22019 1.17432 0.81411 0.74602 0.53241 0.91339 0.92111 0.79986 0.06199 0.16580 0.26355 1.17440 0.81399 0.75554 0.56454 0.91256 0.96636 0.72751 0.05696 0.16873 0.21534 1.17432 0.81411 0.74673 0.55344 0.92612 0.91455 0.79388 0.12443 0.02811 0.27973 1.17438 0.81413 0.74972 0.54755 0.93633 0.90633 0.77032 0.07412 0.02592 0.24931 1.17444 0.81412 0.75823 0.53889 0.92604 0.92893 0.74058 0.04983 0.04132 0.23728 1.17438 0.81416 0.75085 0.54144 0.94041 0.90439 0.76940 0.15262 -0.03462 0.25142 1.17435 0.81430 0.74852 0.68869 0.73970 0.92454 0.96811 0.08256 0.20020 0.18663 0.48535 0.17513 0.50961 0.21179 0.51476 0.25181 0.50962 0.21129 0.51485 0.24304 0.51537 0.25548 0.51557 0.25523 0.51537 0.25184 0.51111 0.26058 0.51272 0.24334 0.51111 0.26050 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.313210 -0.257451 -0.469049 0.068721 0.236977 0.264371 0.166541 0.046233 0.242508 -0.396447 -0.392536 -0.355931 -0.355424 -0.248101 -0.209661 -0.264455 -0.527603 0.339521 0.278596 0.233429 0.279093 0.242108 0.229153 0.229200 0.232789 0.228302 0.243938 0.228391 0.00000 -1.22257650e+00 -2.37983012e+00 -1.97750084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1075 -6.0489 -0.5026 6.8190 -72.9708 -96.2941 -103.2666 0.1388 2.5055 0.8768 17.8730 -5.4503 -12.4227 0.1388 2.5055 0.8768 -45.5737 -56.3611 24.5641 -38.3484 -30.5445 3.0564 -12.4224 3.4335 2.6010 -3.8596 -3303.4759 -1588.0626 -146.2590 -9.8187 -75.6935 -125.3738 -33.8093 -149.9244 -39.4261 -765.6477 -736.0428 -306.2819 3.2800 -33.6738 -14.7063 0 -744.3548091 5.93E-9 9.078E-5 13.2881404,-4.0521488,-9.2359916,0.1031954,1.8627932,0.6519137 C01 [X(C14H11N1O2)] -1.2225765 -2.3798301 -0.1977501 @ -0.000140724 -0.000004597 0.000002755 0.000058671 0.000309197 0.000077807 -0.000059322 -0.000030765 -0.000115242 0.000036996 -0.000076711 -0.000013106 0.000101306 -0.000010899 0.000045085 0.000014248 0.000032887 0.000023865 -0.000080401 0.000065654 0.000053162 -0.000091366 -0.000495772 -0.000209213 -0.000079384 0.000137713 -0.000024307 -0.000224682 0.000041178 0.000060640 0.000026789 0.000021362 -0.000001761 0.000157675 -0.000045814 0.000016640 0.000014600 -0.000089882 0.000089175 0.000143570 0.000054256 -0.000035438 -0.000029256 -0.000041964 -0.000013807 -0.000076175 0.000057106 -0.000007467 0.000168309 0.000065056 0.000033257 0.000045078 0.000022426 0.000079527 0.000034273 -0.000011889 -0.000019446 -0.000001444 0.000007612 0.000000247 -0.000034936 -0.000000952 -0.000012310 0.000016425 0.000009537 -0.000047104 -0.000000365 -0.000007576 0.000011673 -0.000008870 0.000010353 0.000003291 -0.000005286 -0.000016420 -0.000011454 0.000005936 -0.000030955 -0.000032209 -0.000013341 0.000009546 0.000025578 0.000021674 0.000020309 0.000020161 214.1552999999999 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000051991 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7032.inp" -scrdir="/scratch/" chk=000051991-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051991 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000090 0.021895 0.005965 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.286482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.3774618252 192 452 192 59 59 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 28 28 28 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.060043 0.000000 2.665362 4.166551 0.000000 2.375720 3.692081 1.391106 0.000000 3.700212 2.419722 2.452181 1.423404 0.000000 4.056280 3.712429 1.394592 2.440855 2.875687 0.000000 4.980414 2.422220 2.441499 2.845043 2.516980 1.432025 0.000000 4.892637 1.277907 2.888647 2.519356 1.485377 2.542796 1.486696 0.000000 1.409262 4.888996 2.429083 1.430604 2.471318 3.729014 4.274997 3.831247 0.000000 4.234307 2.897196 3.737165 2.454150 1.422983 4.297477 3.839654 2.529799 2.830809 0.000000 4.870669 4.896196 2.445224 3.735047 4.299162 1.423692 2.475114 3.843672 4.871900 5.720400 0.000000 6.346769 2.882276 3.728601 4.265307 3.831189 2.455467 1.420925 2.518662 5.694605 5.041201 2.831543 0.000000 2.506856 5.132201 3.713081 2.456378 2.848388 4.895777 5.151147 4.333739 1.401980 2.455532 6.146804 6.553215 0.000000 3.779255 4.296529 4.217262 2.826415 2.451232 5.117098 4.967016 3.813753 2.443672 1.400746 6.497042 6.269726 1.426029 0.000000 6.248931 5.116091 3.721130 4.886139 5.156700 2.445464 2.839898 4.326536 6.137540 6.561764 1.403462 2.443166 7.339826 7.514669 0.000000 6.889562 4.284955 4.230119 5.107440 4.975700 2.835550 2.459088 3.813566 6.491096 6.283051 2.456263 1.403195 7.521829 7.424367 1.423906 0.000000 1.464960 7.336029 4.129543 3.724902 4.924027 5.518501 6.428472 6.231730 2.456625 5.156586 6.272823 7.805340 2.916924 4.341346 7.665286 8.349322 0.000000 2.227362 5.188612 1.022725 2.066603 3.354450 2.108532 3.374968 3.910737 2.567125 4.519937 2.658927 4.558972 3.963787 4.755999 4.053121 4.836030 3.613936 0.000000 5.326462 2.554362 4.605931 3.430709 2.158328 4.927518 4.174019 2.706874 3.924556 1.094108 6.337647 5.163642 3.460207 2.187698 7.001849 6.506296 6.236548 5.469339 0.000000 4.647759 5.859959 2.685073 4.074603 4.924537 2.186410 3.467078 4.726314 4.965786 6.312210 1.096707 3.928249 6.330102 6.900826 2.175587 3.452521 5.939630 2.461174 7.048790 0.000000 7.114984 2.520820 4.590746 4.883407 4.149216 3.432140 2.152708 2.681316 6.301711 5.147651 3.926206 1.095152 6.983249 6.481341 3.450608 2.188665 8.550680 5.494894 5.035019 5.022857 0.000000 2.801105 6.203264 4.601903 3.454300 3.942427 5.865724 6.217409 5.427800 2.175656 3.440240 7.046426 7.626884 1.094154 2.185026 8.295205 8.556546 2.621856 4.675526 4.360651 7.115900 8.075686 0.000000 4.676535 4.970065 5.311872 3.921120 3.445301 6.191571 5.952815 4.697500 3.428926 2.169807 7.581046 7.201231 2.179459 1.094744 8.569436 8.410392 4.998618 5.830783 2.533908 7.995570 7.309700 2.499514 0.000000 6.991695 6.190026 4.605983 5.855668 6.223092 3.437384 3.935655 5.422278 7.034563 7.635546 2.164487 3.434989 8.291847 8.547896 1.095759 2.186896 8.356319 4.764634 8.095372 2.499094 4.360483 9.207803 9.613755 0.000000 7.983569 4.948898 5.324806 6.178879 5.955334 3.930226 3.451508 4.691073 7.573167 7.207622 3.444090 2.173470 8.573621 8.405564 2.187120 1.094699 9.442583 5.915019 7.326622 4.352272 2.535857 9.619544 9.360492 2.516653 0.000000 2.128464 7.553719 4.654941 4.095787 5.159006 6.030017 6.840776 6.518740 2.774611 5.214278 6.855429 8.229806 2.903476 4.270838 8.227769 8.845098 1.106803 4.239029 6.254779 6.576638 8.918865 2.415774 4.797543 8.950235 9.935038 0.000000 2.052120 8.111553 4.521652 4.427114 5.739333 5.854107 6.933388 6.941346 3.336371 6.131469 6.380318 8.250156 3.988012 5.405039 7.783063 8.627446 1.099689 3.791814 7.222089 5.865279 9.084169 3.716389 6.093910 8.351648 9.706457 1.805843 0.000000 2.128466 7.542806 4.651491 4.090008 5.150510 6.024481 6.832246 6.509284 2.769991 5.204903 6.851355 8.220081 2.897659 4.262842 8.221766 8.836470 1.106752 4.237504 6.244610 6.575401 8.907774 2.413956 4.789800 8.945126 9.925669 1.810676 1.805633 0.000000 C14H11NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,15,14,12,10,11,13,7,5,6,9,4,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s1s4;s5;s6;s7;s9;s10s13;s11;s12s15;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8597461 0.3483731 0.2483196 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= 7750 NPrTT= 40293 LenC2= 7049 LenP2D= 23810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.087634658677 -743.404965381198 0.682669277479 -744.026997453650 -0.622032072451 -744.298864880514 -0.271867426865 -744.330798138293 -0.031933257779 -744.353084256862 -0.022286118569 -744.354584737928 -0.001500481066 -744.354772749203 -0.000188011275 -744.354833338287 -0.000060589084 -744.354845929951 -0.000012591664 -744.354850130446 -0.000004200495 -744.354821224739 0.000028905707 -744.354821110015 0.000000114724 -744.354821421425 -0.000000311410 -744.354821445178 -0.000000023753 -744.354821478537 -0.000000033359 -744.354821480657 -0.000000002121 -744.354821480898 -0.000000000241 -744.354821480931 -0.000000000033 -744.354821480930 0.000000000001 -744.354821481 20 7.407045578405e+02 -3.953179059491e+03 1.358742218344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 4160749568 MDV= 3988964711 LenX= 3988964711 LenY= 3988927406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 7.17D+02 1.97D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.20D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.19D+00 8.84D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 6.03D-04 2.39D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 8.55D-08 2.43D-05. 15 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 4.88D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.68D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.583 12.937 194.685 -0.113 0.092 67.843 482.855 4.648 485.592 -0.380 0.513 102.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195S 2017-05-18T20:41:35.000+02:00 -18.81467 -18.72367 -14.05309 -9.97814 -9.96937 -9.96866 -9.96610 -9.96545 -9.92035 -9.91854 -9.91709 -9.91669 -9.91510 -9.91106 -9.90745 -9.90710 -9.90353 -0.98901 -0.91912 -0.90066 -0.78988 -0.77271 -0.71311 -0.70580 -0.68660 -0.67190 -0.64594 -0.59561 -0.58429 -0.56069 -0.54006 -0.50466 -0.50415 -0.49695 -0.45819 -0.43593 -0.43145 -0.43052 -0.41526 -0.40643 -0.39595 -0.39541 -0.38769 -0.38570 -0.34958 -0.34729 -0.34529 -0.32933 -0.32621 -0.31880 -0.30823 -0.30209 -0.30046 -0.28227 -0.23654 -0.23052 -0.21319 -0.18532 -0.18104 -0.08612 -0.05125 -0.03498 -0.01564 0.01669 0.02211 0.07265 0.07879 0.08987 0.09484 0.10061 0.12758 0.13415 0.13825 0.14026 0.14451 0.15367 0.15704 0.16219 0.16545 0.17888 0.20070 0.20349 0.21105 0.21513 0.21562 0.22934 0.23145 0.25283 0.25384 0.25428 0.26491 0.27860 0.28025 0.28173 0.28767 0.30449 0.30702 0.31008 0.31858 0.32709 0.34090 0.34215 0.34824 0.36001 0.36058 0.36620 0.38006 0.38108 0.38491 0.38647 0.39141 0.40075 0.41119 0.41579 0.41907 0.42959 0.44752 0.45657 0.46724 0.47859 0.48280 0.49111 0.50814 0.51581 0.55083 0.55984 0.56235 0.58222 0.60130 0.61031 0.61982 0.62884 0.64017 0.64150 0.67435 0.67987 0.70342 0.72741 0.74391 0.79519 0.80268 0.80535 0.82107 0.84411 0.84929 0.86063 0.87831 0.92033 0.94006 0.94994 0.96184 0.98053 0.98616 1.00316 1.02370 1.02959 1.04122 1.05380 1.10988 1.11122 1.12687 1.13941 1.16193 1.16977 1.18479 1.21068 1.24410 1.26456 1.30310 1.36714 1.44796 1.47163 1.51033 1.70251 1.77597 22.24223 22.43347 22.49739 22.51804 22.56373 22.57441 22.58931 22.63016 22.67317 22.67641 22.70347 22.72920 22.77826 22.78672 31.51572 41.53992 41.58173 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.313251 -0.257383 -0.468853 0.068382 0.237192 0.264201 0.166681 0.046071 0.242809 -0.396527 -0.392483 -0.355966 -0.355613 -0.248111 -0.209629 -0.264505 -0.527527 0.339506 0.278647 0.233420 0.279087 0.242121 0.229159 0.229187 0.232821 0.228271 0.243918 0.228374 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 O O N C C C C C C C C C C C C C C -0.313251 -0.257383 -0.129347 0.068382 0.237192 0.264201 0.166681 0.046071 0.242809 -0.117880 -0.159062 -0.076880 -0.113492 -0.018951 0.019558 -0.031683 0.173037 0.00000 1.51791119e+00 -2.21219358e+00 4.02804073e-03 2.60583266e+02 1.29369179e+01 1.94685469e+02 -1.12811985e-01 9.18205973e-02 6.78430030e+01 -4.5272 -0.0010 -0.0009 -0.0005 5.7355 10.6904 66.5408 69.6460 116.8856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.5400 69.6455 116.8853 141.8855 149.8198 196.1278 244.3160 265.3051 269.3083 308.3190 320.4960 331.3404 376.7740 427.6959 480.4842 509.1260 518.3936 532.6180 559.3557 567.6324 618.6706 644.3100 663.0994 676.7896 690.4017 731.0855 768.7377 776.3405 799.3391 821.0227 865.1066 874.6825 881.8312 897.4114 939.4180 968.3395 981.9284 1000.0457 1028.1172 1051.1645 1067.3592 1104.6194 1116.2240 1153.6984 1169.9369 1178.3903 1184.4625 1230.5121 1262.2611 1268.8651 1279.5388 1307.5304 1392.9945 1406.4913 1426.3257 1438.3716 1453.0644 1466.0398 1466.2850 1476.0359 1480.6546 1520.9132 1543.4316 1578.9691 1600.3435 1626.2624 1630.2390 2967.1144 3057.7147 3121.2462 3129.0552 3140.0569 3142.3557 3152.5166 3161.5439 3169.0360 3173.6706 3536.6635 3.7353 5.3347 4.1902 4.2337 6.1856 1.7116 1.9915 4.2774 3.8996 4.5626 4.2021 7.8722 7.3444 3.5388 6.9323 4.2085 8.6085 3.7573 6.0470 3.6339 6.0333 5.5178 1.2161 6.6917 3.3643 3.1102 1.7116 1.4305 6.3732 2.8459 5.7607 1.5840 5.4862 1.4429 6.9063 1.3628 1.3195 1.3340 2.2335 4.6602 1.8717 2.1102 1.2575 1.3225 1.1088 1.3319 1.7047 3.0169 2.1784 2.0027 2.2517 2.4915 2.8858 5.9646 2.4395 1.5446 2.5721 1.7989 1.0643 1.5756 1.9992 4.5690 9.7480 4.9716 8.3736 5.7804 7.2154 1.0324 1.1045 1.0874 1.1002 1.0890 1.0866 1.0935 1.0916 1.1001 1.0986 1.0769 0.0097 0.0152 0.0337 0.0502 0.0818 0.0388 0.0700 0.1774 0.1666 0.2555 0.2543 0.5092 0.6143 0.3814 0.9429 0.6427 1.3630 0.6280 1.1147 0.6899 1.3606 1.3496 0.3150 1.8059 0.9448 0.9794 0.5960 0.5080 2.3992 1.1303 2.5402 0.7140 2.5136 0.6846 3.5910 0.7529 0.7496 0.7860 1.3910 3.0339 1.2563 1.5170 0.9232 1.0372 0.8942 1.0897 1.4091 2.6914 2.0449 1.8998 2.1721 2.5097 3.2993 6.9519 2.9241 1.8829 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