Gaussian 09 GINC-KIMIK2131 CBGUSER 000027936 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26132.inp" -scrdir="/scratch/" chk=000027936.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 000027936 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 3 4 7 16 17 5 18 19 6 10 9 20 21 8 11 8 22 23 14 15 12 24 13 25 13 26 27 16 28 17 29 30 31 1.447 1.3767 1.3689 1.3519 1.3518 1.5323 1.096 1.0977 1.3966 1.3994 1.5087 1.0983 1.0985 1.423 1.4091 1.3759 1.0818 1.0815 1.3818 1.3817 1.3979 1.0848 1.3997 1.0863 1.3936 1.087 1.0868 1.3855 1.0841 1.3856 1.0841 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 3 3 4 16 1 1 1 5 5 18 1 1 6 3 3 3 9 9 20 4 4 8 1 1 8 6 6 7 5 5 14 4 4 12 6 6 13 10 10 13 11 11 12 9 9 16 9 9 17 2 2 14 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 4 7 7 17 5 18 19 18 19 19 6 10 10 9 20 21 20 21 21 8 11 11 8 22 22 7 23 23 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 14 30 30 15 31 31 125.4829 124.3319 110.1851 116.3702 113.5312 108.3658 107.1143 111.1526 110.261 106.0655 107.1057 130.2288 122.6655 113.3783 109.8448 109.8537 109.3495 109.1921 104.8725 107.066 118.7701 134.1639 107.9291 121.2556 130.8151 107.7141 126.8791 125.4069 119.4969 119.5038 120.9992 117.5499 122.0165 120.4332 119.1991 120.7869 120.014 121.0365 119.4109 119.5526 120.779 119.5188 119.7022 117.28 122.1216 120.5982 117.2681 122.1276 120.6042 124.0351 115.1761 120.7888 124.0474 115.1752 120.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 4 4 4 7 7 7 3 3 7 7 3 3 4 4 17 17 16 16 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 6 6 3 3 20 20 21 21 4 4 11 11 4 4 8 8 1 1 22 22 5 5 15 15 5 5 14 14 4 4 24 24 6 6 25 25 10 10 26 26 9 9 28 28 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 7 7 7 7 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 5 18 19 5 18 19 6 10 6 10 8 22 8 22 14 30 15 31 9 20 21 9 20 21 9 20 21 8 11 8 11 12 24 12 24 14 15 14 15 14 15 7 23 7 23 13 25 13 25 6 23 6 23 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 2 30 2 30 2 31 2 31 90.0238 -33.9819 -148.0187 -89.9928 146.0015 31.9647 179.9825 -0.0121 -0.0029 -179.9975 -179.9814 0.1258 0.0042 -179.8886 -0.0059 179.9528 -0.0073 -179.9521 177.6162 -59.716 55.1459 -59.9057 62.7622 177.6241 57.4251 -179.907 -65.0451 0.0005 179.9965 179.9956 -0.0084 179.9981 -0.254 0.0042 179.7521 -89.9486 90.001 147.1101 -32.9403 32.8877 -147.1627 0.002 179.9576 -179.9931 -0.0375 0.0045 -179.987 179.9991 0.0076 -0.0038 -179.9602 179.8751 -0.0813 179.9501 0.0903 0.0013 -179.8585 -179.9618 -0.0998 -0.013 179.849 0.0039 179.9287 -179.7482 0.1766 0.0033 -179.9846 179.9949 0.007 -0.0077 179.9802 -179.9324 0.0555 0.0088 -179.9477 179.8709 -0.0856 0.0165 179.9585 -179.8477 0.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7567 LenP2D= 25205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00332 0.00398 0.01143 0.01627 0.01924 0.02007 0.02036 0.02045 0.02085 0.02104 0.02127 0.02135 0.02148 0.02210 0.02259 0.02280 0.02292 0.02299 0.02305 0.02311 0.02313 0.02784 0.04204 0.04271 0.04427 0.05460 0.05546 0.08130 0.09602 0.12629 0.12928 0.15860 0.15987 0.15997 0.15999 0.16000 0.16001 0.16001 0.16013 0.16058 0.16337 0.20830 0.22000 0.22002 0.22173 0.22579 0.23011 0.23272 0.23884 0.24645 0.24827 0.25022 0.27035 0.27878 0.32203 0.33856 0.33924 0.34071 0.34169 0.35171 0.35220 0.35254 0.35388 0.35427 0.35462 0.35503 0.35748 0.35836 0.36294 0.38923 0.39179 0.40869 0.41474 0.43737 0.44278 0.45331 0.46285 0.46335 0.46373 0.48371 0.48634 0.49185 0.50198 0.51738 0.53985 0.55348 RFO step: Lambda=-1.46279733D-08. 1 2 0.00123445 0.00000082 0.00000049 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A53 A54 A55 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 D81 2.76762 2.65488 2.65758 2.58349 2.58349 2.95094 2.08994 2.08769 2.72539 2.67163 2.86642 2.08860 2.08882 2.73782 2.68410 2.63154 2.05914 2.05703 2.68049 2.68076 2.66399 2.07065 2.66117 2.07061 2.69658 2.07072 2.07056 2.67025 2.07177 2.67017 2.07194 2.07136 2.07132 2.19263 2.19526 1.89191 2.03482 1.96924 1.90589 1.89785 1.90961 1.91009 1.86844 1.87821 2.27152 2.13341 1.93874 1.89430 1.89147 1.93047 1.93244 1.87457 1.86743 2.07648 2.33928 1.91811 2.09934 2.26565 1.86905 2.21602 2.19808 2.12075 2.11927 2.04227 2.05063 2.12821 2.10433 2.07686 2.10265 2.10368 2.11533 2.08473 2.08312 2.11367 2.09093 2.07859 2.08755 2.10429 2.09129 2.08754 2.10459 2.09099 2.15710 2.01880 2.10728 2.15708 2.01882 2.10728 1.39977 -0.72779 -2.76093 -1.64305 2.51258 0.47944 -3.06870 0.08305 -0.01152 3.14023 3.06849 -0.08628 0.01147 3.13989 0.00294 -3.13565 -0.00224 3.13588 -3.13358 -1.00759 1.02303 -1.00812 1.11787 -3.13469 1.03405 -3.12314 -1.09252 0.00743 -3.13104 3.13984 0.00138 3.12924 -0.00659 -0.00091 -3.13674 -1.56207 1.53268 2.61635 -0.57208 0.54044 -2.64800 -0.00054 -3.13312 3.13725 0.00467 -0.00200 3.13916 -3.13943 0.00173 -0.00664 3.12606 -3.13341 -0.00071 3.09742 -0.05529 0.00069 3.13117 -3.09681 0.05730 -0.00004 -3.12911 0.00111 -3.13988 3.13702 -0.00397 0.00225 -3.14049 -3.13891 0.00154 -0.00183 3.14090 3.13916 -0.00129 -0.00225 3.13620 -3.13282 0.00564 0.00086 -3.13710 3.13003 -0.00793 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 -0.00010 -0.00004 -0.00001 0.00001 0.00003 0.00024 -0.00003 -0.00001 -0.00003 0.00001 -0.00006 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00008 0.00006 -0.00010 -0.00012 0.00007 0.00001 -0.00001 0.00000 -0.00008 -0.00011 -0.00006 0.00013 0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00031 0.00037 0.00021 -0.00029 -0.00022 -0.00039 -0.00050 -0.00056 0.00002 -0.00005 0.00051 0.00054 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00010 0.00014 0.00004 0.00014 0.00018 0.00009 0.00010 0.00014 0.00004 -0.00002 -0.00008 0.00003 -0.00002 0.00007 0.00013 0.00000 0.00006 -0.00114 -0.00114 -0.00103 -0.00103 -0.00119 -0.00119 0.00002 -0.00003 0.00009 0.00004 0.00003 0.00001 -0.00005 -0.00007 -0.00001 0.00004 -0.00005 0.00000 -0.00007 -0.00005 -0.00007 -0.00005 0.00007 0.00011 0.00007 0.00011 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00009 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 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-0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00015 0.00021 0.00004 -0.00042 -0.00035 -0.00052 -0.00034 -0.00048 0.00015 0.00001 0.00036 0.00046 -0.00012 -0.00003 0.00007 -0.00002 -0.00006 0.00002 -0.00003 0.00003 -0.00010 0.00004 0.00010 -0.00003 -0.00006 -0.00001 -0.00014 -0.00012 -0.00015 0.00001 -0.00002 0.00019 0.00016 0.00003 0.00000 -0.00182 -0.00187 -0.00173 -0.00178 -0.00186 -0.00190 0.00005 0.00001 0.00008 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00004 0.00008 -0.00006 -0.00003 -0.00003 0.00002 0.00002 0.00007 0.00004 0.00007 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00010 -0.00001 0.00003 -0.00006 0.00000 -0.00009 2.76749 2.65484 2.65756 2.58348 2.58352 2.95118 2.08991 2.08768 2.72536 2.67164 2.86637 2.08860 2.08880 2.73780 2.68412 2.63157 2.05912 2.05703 2.68045 2.68076 2.66399 2.07064 2.66118 2.07060 2.69657 2.07072 2.07056 2.67026 2.07174 2.67015 2.07192 2.07136 2.07132 2.19263 2.19531 1.89190 2.03482 1.96928 1.90600 1.89794 1.90948 1.90994 1.86848 1.87823 2.27150 2.13341 1.93869 1.89419 1.89141 1.93060 1.93256 1.87454 1.86744 2.07650 2.33924 1.91811 2.09930 2.26569 1.86902 2.21601 2.19811 2.12079 2.11918 2.04232 2.05061 2.12825 2.10431 2.07683 2.10267 2.10368 2.11535 2.08471 2.08312 2.11367 2.09090 2.07861 2.08752 2.10431 2.09131 2.08751 2.10462 2.09098 2.15711 2.01876 2.10731 2.15709 2.01878 2.10732 1.39992 -0.72758 -2.76089 -1.64346 2.51223 0.47892 -3.06903 0.08257 -0.01137 3.14024 3.06885 -0.08582 0.01135 3.13986 0.00302 -3.13567 -0.00230 3.13590 -3.13361 -1.00756 1.02293 -1.00808 1.11797 -3.13472 1.03399 -3.12315 -1.09265 0.00730 -3.13119 3.13985 0.00135 3.12943 -0.00643 -0.00088 -3.13674 -1.56389 1.53081 2.61462 -0.57386 0.53858 -2.64990 -0.00049 -3.13311 3.13734 0.00471 -0.00200 3.13916 -3.13947 0.00168 -0.00659 3.12615 -3.13348 -0.00074 3.09739 -0.05526 0.00070 3.13124 -3.09677 0.05737 -0.00004 -3.12909 0.00109 -3.13992 3.13703 -0.00398 0.00226 -3.14047 -3.13889 0.00156 -0.00183 3.14089 3.13918 -0.00128 -0.00230 3.13624 -3.13292 0.00562 0.00088 -3.13715 3.13003 -0.00801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.006143 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.860293e-08 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 R33 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 3 4 7 16 17 5 18 19 6 10 9 20 21 8 11 8 22 23 14 15 12 24 13 25 13 26 27 16 28 17 29 30 31 1.4646 1.4049 1.4063 1.3671 1.3671 1.5616 1.1059 1.1048 1.4422 1.4138 1.5168 1.1052 1.1054 1.4488 1.4204 1.3926 1.0896 1.0885 1.4185 1.4186 1.4097 1.0957 1.4082 1.0957 1.427 1.0958 1.0957 1.413 1.0963 1.413 1.0964 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 3 3 4 16 1 1 1 5 5 18 1 1 6 3 3 3 9 9 20 4 4 8 1 1 8 6 6 7 5 5 14 4 4 12 6 6 13 10 10 13 11 11 12 9 9 16 9 9 17 2 2 14 2 2 15 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 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 4 7 7 17 5 18 19 18 19 19 6 10 10 9 20 21 20 21 21 8 11 11 8 22 22 7 23 23 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 14 30 30 15 31 31 125.6283 125.7792 108.3983 116.5869 112.8292 109.1993 108.7388 109.4123 109.4403 107.0534 107.6137 130.1483 122.2354 111.0817 108.5355 108.3735 110.6078 110.7207 107.4047 106.9957 118.9733 134.0307 109.8994 120.2831 129.8122 107.0886 126.9686 125.9406 121.5102 121.425 117.0135 117.4922 121.9377 120.5693 118.9951 120.4728 120.5321 121.1997 119.4464 119.3539 121.1042 119.8014 119.0943 119.6078 120.5671 119.822 119.6071 120.5842 119.8048 123.5927 115.6686 120.7384 123.5917 115.6699 120.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 4 4 4 7 7 7 3 3 7 7 3 3 4 4 17 17 16 16 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 6 6 3 3 20 20 21 21 4 4 11 11 4 4 8 8 1 1 22 22 5 5 15 15 5 5 14 14 4 4 24 24 6 6 25 25 10 10 26 26 9 9 28 28 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 7 7 7 7 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 5 18 19 5 18 19 6 10 6 10 8 22 8 22 14 30 15 31 9 20 21 9 20 21 9 20 21 8 11 8 11 12 24 12 24 14 15 14 15 14 15 7 23 7 23 13 25 13 25 6 23 6 23 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 2 30 2 30 2 31 2 80.2008 -41.6992 -158.1896 -94.1396 143.9604 27.47 -175.8234 4.7585 -0.6601 179.9218 175.8116 -4.9435 0.6575 179.9024 0.1687 -179.6597 -0.1284 179.6729 -179.541 -57.7308 58.6153 -57.7611 64.0491 -179.6048 59.247 -178.9428 -62.5967 0.4256 -179.3953 179.8997 0.0788 179.2922 -0.3775 -0.052 -179.7217 -89.5002 87.816 149.906 -32.7778 30.9648 -151.719 -0.0308 -179.5145 179.7513 0.2676 -0.1145 179.8607 -179.8763 0.0989 -0.3803 179.1102 -179.5315 -0.041 177.4689 -3.1676 0.0394 179.4029 -177.4341 3.2831 -0.0023 -179.285 0.0635 -179.902 179.7379 -0.2276 0.1289 -179.9368 -179.8462 0.0881 -0.1048 179.9605 179.8608 -0.074 -0.1289 179.6911 -179.4972 0.3229 0.0491 -179.7425 179.3375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.17389999999995 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495205 0.000000 1.447047 5.091892 0.000000 1.376706 7.388375 2.510379 0.000000 2.492486 4.286308 1.532320 3.376333 0.000000 2.230855 8.621838 3.635798 1.396553 4.465298 0.000000 1.368855 7.313170 2.490380 2.251578 3.356298 2.260364 0.000000 2.219537 8.567675 3.615856 2.267506 4.444484 1.422962 1.375874 0.000000 3.832306 2.777590 2.541439 4.734172 1.508718 5.907377 4.683631 5.869376 0.000000 2.518360 7.422937 3.122384 1.399397 3.798061 2.453224 3.621535 3.611843 4.955087 0.000000 3.557518 9.768987 4.887514 2.414538 5.645593 1.409053 3.655138 2.608470 7.075027 2.830601 0.000000 3.723014 8.725584 4.503562 2.392055 5.121888 2.800436 4.597189 4.194077 6.293569 1.397878 2.428514 0.000000 4.121571 9.799012 5.221398 2.764043 5.902915 2.422577 4.612650 3.812595 7.224137 2.430026 1.399695 1.393610 0.000000 4.616056 2.417440 3.353429 5.727087 2.497697 6.773752 5.173135 6.473180 1.381784 6.150749 8.043964 7.516500 8.352130 0.000000 4.645085 2.417605 3.353896 5.275143 2.497683 6.578055 5.710059 6.791205 1.381663 5.126220 7.594486 6.376046 7.492071 2.405172 0.000000 5.903439 1.351908 4.558326 6.968142 3.753750 8.081600 6.514961 7.825745 2.363032 7.254538 9.327112 8.612724 9.546222 1.385509 2.728817 0.000000 5.925222 1.351838 4.558720 6.618621 3.753712 7.925751 6.930196 8.079178 2.362864 6.449247 8.960015 7.684103 8.838249 2.728550 1.385609 2.297523 0.000000 2.072366 5.064715 1.096040 2.668480 2.182063 3.963872 3.299337 4.242528 2.815356 2.826719 5.043936 4.199261 5.122718 3.796347 3.187837 4.793848 4.349952 0.000000 2.057593 5.022427 1.097675 3.309548 2.172056 4.235837 2.613123 3.904440 2.783571 4.073201 5.566321 5.427328 6.047036 3.155803 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15908 0.83105 0.82546 0.67763 0.98845 0.99249 1.15071 0.05868 0.04303 0.39590 1.15977 0.83033 0.89477 0.72741 1.15307 0.94111 0.83390 0.26943 -0.10555 0.28266 1.17426 0.81420 0.73522 0.64178 0.78705 0.96864 0.90846 0.05386 0.26055 0.12037 1.17424 0.81388 0.76270 0.27842 0.86571 0.92941 0.84683 -0.06686 -0.06969 0.19313 1.17422 0.81410 0.72399 0.68416 0.87146 0.94425 0.88525 0.07927 0.25638 0.12971 1.17425 0.81391 0.75629 0.38406 0.92659 0.91750 0.81673 -0.14581 -0.13351 0.20167 1.17432 0.81420 0.76204 0.43557 0.94061 0.84834 0.83595 0.07945 0.09416 0.24866 1.17424 0.81412 0.73988 0.54256 0.90878 0.92302 0.83546 0.11786 0.12066 0.26554 1.17437 0.81393 0.76282 0.33454 0.91542 0.93863 0.75158 -0.17408 -0.22164 0.18016 1.17429 0.81412 0.74810 0.49885 0.93573 0.91266 0.80439 0.15001 0.06287 0.26168 1.17435 0.81406 0.75127 0.53972 0.92809 0.92639 0.77091 0.14868 0.11358 0.24470 1.17436 0.81414 0.75367 0.51330 0.90978 0.94152 0.77721 -0.02994 0.13860 0.24090 1.17436 0.81416 0.75311 0.50635 0.92877 0.92062 0.78333 0.10668 0.01466 0.24675 1.17431 0.81399 0.75232 0.52430 0.92835 0.94696 0.78334 0.00279 0.19379 0.23562 1.17431 0.81399 0.75247 0.52443 0.93496 0.94094 0.78246 0.09106 0.10706 0.23233 1.17439 0.81413 0.76976 0.47578 0.94672 0.90405 0.75356 0.17742 0.11968 0.21457 1.17439 0.81414 0.76987 0.47550 0.91173 0.93800 0.75451 0.15486 0.14108 0.21520 0.51813 0.23569 0.51804 0.23965 0.51524 0.24301 0.51554 0.25086 0.51688 0.22810 0.51663 0.22598 0.52141 0.24485 0.52043 0.23770 0.52028 0.25330 0.52024 0.25179 0.51841 0.23394 0.51821 0.23385 0.52206 0.23252 0.52202 0.23221 0.5264 -0.8685 -0.2047 1.0360 -121.2826 -86.7558 -105.0765 4.7570 -0.1649 0.4781 -16.9110 17.6159 -0.7049 4.7570 -0.1649 0.4781 180.7990 1.5730 1.4981 -11.6026 -28.0196 -22.0647 -7.2011 -1.4253 0.8370 1.5615 -7272.5539 -983.8334 -192.3551 179.1743 0.6254 -13.7925 4.4628 10.7940 -3.3900 -1108.9752 -1212.3051 -235.6007 0.8343 -6.8951 -6.2931 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 0 0 208.17389999999995 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.561202 0.000000 1.464559 5.128100 0.000000 1.404901 7.419059 2.552614 0.000000 2.521524 4.387909 1.561569 3.340841 0.000000 2.297817 8.716772 3.718965 1.442216 4.479719 0.000000 1.406329 7.477272 2.555602 2.280062 3.460873 2.285585 0.000000 2.291311 8.724055 3.703839 2.323896 4.520090 1.448794 1.392551 0.000000 3.847563 2.871801 2.538371 4.699027 1.516846 5.928716 4.789014 5.953479 0.000000 2.556121 7.397455 3.172892 1.413765 3.725499 2.500774 3.667702 3.677883 4.872096 0.000000 3.632432 9.839916 4.978742 2.466171 5.638125 1.420367 3.691663 2.641400 7.072070 2.884724 0.000000 3.771702 8.690532 4.565279 2.413735 5.043866 2.833975 4.641216 4.251608 6.203577 1.409723 2.468918 0.000000 4.186219 9.815897 5.303505 2.801759 5.856621 2.437150 4.651009 3.852275 7.175159 2.471375 1.408233 1.426967 0.000000 4.697080 2.450174 3.392121 5.769728 2.561617 6.878808 5.355438 6.640492 1.418456 6.141916 8.126958 7.502077 8.384038 0.000000 4.678840 2.450131 3.375798 5.258515 2.560673 6.619933 5.828916 6.895507 1.418596 5.050848 7.609701 6.290643 7.456426 2.419159 0.000000 5.989594 1.367122 4.603624 7.022550 3.849715 8.201005 6.702577 8.005392 2.447284 7.256088 9.425279 8.608154 9.591647 1.413033 2.761133 0.000000 5.975613 1.367126 4.591791 6.625140 3.849086 7.993336 7.072012 8.209890 2.447363 6.395767 9.000338 7.617835 8.824301 2.761174 1.412995 2.326164 0.000000 2.105556 5.015219 1.105948 2.760174 2.193083 4.093937 3.368194 4.356794 2.764145 2.942945 5.193491 4.330395 5.274027 3.775209 3.136270 4.765069 4.296073 0.000000 2.098806 5.034734 1.104757 3.402222 2.192562 4.367712 2.693824 4.023508 2.775880 4.179762 5.714798 5.551749 6.191898 3.170374 3.772954 4.328357 4.770151 1.777704 0.000000 2.750606 4.899357 2.181137 3.089296 1.105240 4.265266 3.829785 4.616970 2.168528 3.154425 5.220100 4.346823 5.239436 3.421283 2.725503 4.586394 4.113783 2.535771 3.093147 0.000000 2.754847 4.901390 2.179099 3.687499 1.105357 4.545061 3.263852 4.319201 2.170042 4.342527 5.756474 5.578070 6.178790 2.721376 3.427546 4.111925 4.591705 3.092584 2.523406 1.781637 0.000000 2.170391 7.307913 2.824402 3.305689 3.651138 3.356563 1.089648 2.251582 4.792086 4.648646 4.744999 5.700286 5.739748 5.066370 5.978345 6.384211 7.102121 3.748392 2.543157 4.273767 3.275247 0.000000 3.340153 9.653977 4.704432 3.381284 5.476983 2.276120 2.214392 1.088533 6.900471 4.689522 3.094344 5.098260 4.455783 7.478792 7.911704 8.854532 9.209014 5.400350 4.895777 5.609525 5.141153 2.729494 0.000000 2.902827 6.573533 2.984947 2.199623 3.394974 3.500573 4.222331 4.520974 4.268101 1.095742 3.980409 2.181552 3.465041 5.608862 4.200237 6.588638 5.488330 2.473315 4.019412 2.794312 4.231447 5.072986 5.580467 0.000000 4.487889 10.829320 5.899612 3.467068 6.559097 2.190105 4.257998 2.984600 8.027171 3.980404 1.095720 3.462786 2.179794 9.015361 8.639003 10.346926 10.033293 6.191704 6.547903 6.183051 6.558079 5.226622 3.047286 5.076053 0.000000 4.701710 8.949265 5.295948 3.412068 5.660400 3.929539 5.678316 5.345667 6.661189 2.169533 3.451676 1.095779 2.184026 8.024678 6.522950 9.025791 7.775354 4.901639 6.315556 4.864032 6.298505 6.717682 6.190833 2.505716 4.354948 0.000000 5.281036 10.795690 6.388119 3.897212 6.895776 3.433109 5.693653 4.788021 8.193144 3.451946 2.171955 2.181124 1.095695 9.430227 8.402307 10.620944 9.755833 6.316332 7.284197 6.215714 7.213896 6.777720 5.253490 4.354213 2.509448 2.496903 0.000000 4.622758 3.425958 3.505483 5.825750 2.791374 6.760426 4.995662 6.303501 2.189897 6.430760 8.075978 7.786391 8.510784 1.096334 3.426421 2.177023 3.856523 4.145685 3.085401 3.770309 2.542337 4.526284 7.029042 6.066620 8.875517 8.428102 9.576582 0.000000 4.590282 3.425871 3.478109 4.878050 2.790141 6.278523 5.873888 6.779409 2.190282 4.401233 7.111432 5.526847 6.780958 3.426586 1.096425 3.856547 2.176877 3.040386 4.130831 2.552158 3.779281 6.215775 7.836874 3.453784 8.174331 5.630153 7.662246 4.356423 0.000000 6.779892 2.090147 5.434524 7.903350 4.744271 9.011426 7.341999 8.680577 3.447161 8.240004 10.285270 9.607721 10.538040 2.186649 3.856828 1.096117 3.302630 5.675656 4.998722 5.552544 4.839174 6.884454 9.458152 7.618158 11.166033 10.067755 11.583534 2.518518 4.951713 0.000000 6.757640 2.090147 5.416443 7.261760 4.743321 8.670188 7.939243 9.016597 3.447232 6.843206 9.578156 7.967695 9.257503 3.856849 2.186591 3.302618 1.096095 4.958750 5.674164 4.843060 5.559474 8.047429 10.046925 5.848058 10.640191 7.979656 10.127050 4.951678 2.518227 4.172482 0.000000 1.2592605 0.2063387 0.1810701 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7552 LenP2D= 25066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.298901941305 -688.368954381724 -0.070052440419 -688.489811812364 -0.120857430640 -688.112623646344 0.377188166020 -688.505319726140 -0.392696079796 -688.546521737626 -0.041202011487 -688.547172095887 -0.000650358260 -688.547229745996 -0.000057650110 -688.547231918641 -0.000002172645 -688.547182355519 0.000049563122 -688.547182313507 0.000000042012 -688.547182560608 -0.000000247100 -688.547182626374 -0.000000065766 -688.547182632380 -0.000000006006 -688.547182632585 -0.000000000205 -688.547182632616 -0.000000000031 -688.547182632656 -0.000000000040 -688.547182633 17 6.862152819800e+02 -3.728131803279e+03 1.288960765167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07099261e-01 -3.41706150e-01 -8.05363537e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029261327 0.012421036 0.007339344 -0.011547531 0.002212827 0.002043842 -0.002064915 -0.002298226 0.007880664 -0.014408348 0.017633901 0.002605117 -0.000951985 0.001809820 -0.011354185 0.028608228 -0.004230945 -0.005959282 0.003040645 -0.015613882 -0.002468816 0.016299282 -0.024015768 -0.004864113 0.044681833 -0.008318386 -0.009400174 -0.004762599 0.006030618 0.000995628 0.007473171 -0.001139491 -0.001411356 -0.014892825 0.014168757 0.003882593 0.018723767 -0.010193888 -0.004191633 -0.006341588 -0.011469455 0.001801442 -0.001620787 0.013010090 0.002653011 -0.020157614 -0.009425737 0.003858115 -0.015047063 0.016203081 0.004741855 -0.002812213 0.006177961 0.002195518 -0.005717613 -0.003318847 0.002209857 0.004157991 0.005074912 -0.000285277 0.002138106 -0.006392545 -0.000160946 -0.002234329 -0.004065600 0.000619892 0.003754720 -0.003573753 -0.000715017 -0.006224007 0.003762544 0.001405675 0.005253458 -0.003696760 -0.001189435 -0.000385056 0.006044628 0.000445224 0.005096155 0.003052265 -0.000879824 0.002734633 -0.006394965 -0.001755928 0.004977248 0.004909162 -0.001433917 -0.005618521 -0.006051943 0.000478064 -0.002890916 0.007688587 0.000914061 0.044681833 0.009913197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.561514513497 -688.561532059754 -0.000017546257 -688.561532106443 -0.000000046689 -688.561532115813 -0.000000009370 -688.561532136351 -0.000000020538 -688.561532136519 -0.000000000168 -688.561532136536 -0.000000000017 -688.561532136553 -0.000000000017 -688.561532137 8 6.850457752579e+02 -3.699144704813e+03 1.275203291359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -14.050027 -14.004495 -9.958384 -9.944045 -9.943827 -9.943755 -9.935248 -9.933577 -9.924903 -9.924820 -9.922818 -9.906788 -9.904176 -9.901217 -9.900503 -9.896518 -9.893702 -0.907620 -0.870187 -0.775748 -0.759917 -0.730495 -0.700208 -0.686874 -0.663598 -0.649239 -0.605413 -0.580663 -0.560405 -0.550020 -0.530036 -0.514035 -0.476928 -0.462560 -0.456237 -0.439149 -0.430043 -0.421969 -0.409920 -0.401083 -0.392516 -0.390200 -0.381444 -0.366652 -0.361626 -0.351268 -0.347189 -0.344570 -0.337720 -0.318720 -0.312427 -0.296103 -0.290125 -0.259864 -0.248802 -0.244740 -0.207906 -0.199881 -0.181100 -0.069679 -0.058916 -0.045507 -0.011706 0.020919 0.060237 0.066960 0.076044 0.093057 0.097783 0.103282 0.108896 0.111152 0.120478 0.129703 0.131993 0.135325 0.140687 0.144091 0.151337 0.151958 0.158307 0.163392 0.172600 0.191898 0.193892 0.196967 0.205080 0.220365 0.229692 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22.045266 22.046785 15.958371 15.955814 15.955672 15.955749 15.953788 15.956378 15.953896 15.954300 15.956131 15.955214 15.953784 15.956578 15.955390 15.956524 15.954943 1.817787 1.823272 1.517487 1.589489 1.575481 1.657011 1.639095 1.664263 1.664342 1.601663 1.548708 1.518684 1.473435 1.436236 1.379738 1.163878 1.191283 1.289705 1.463199 1.321061 1.218818 1.242608 1.211026 1.283231 1.304822 1.257473 1.353818 1.162343 1.345480 1.467771 1.131264 1.285138 1.321665 1.417712 1.416256 1.139584 1.332104 1.157280 1.191612 1.868289 1.283113 1.371084 1.651783 1.414256 1.419685 1.575778 1.498640 1.053807 1.737142 1.202526 1.165164 1.198427 1.228547 1.306003 1.566805 1.676710 1.375625 1.124226 1.310979 1.305976 1.301742 1.378430 1.216712 1.226441 1.315815 1.370300 1.190903 1.217817 1.169816 1.322395 1.170457 1.172907 1.603736 1.300121 1.200351 1.385782 1.048867 1.230594 1.363046 1.564659 1.801407 1.578575 1.577198 1.627397 2.063498 1.822052 1.557620 1.700717 1.650263 1.586793 2.000801 1.590790 1.590963 1.692565 1.599074 2.147073 1.815168 1.823091 1.700239 2.025859 1.749269 2.331451 2.054748 2.122140 1.834287 1.782764 2.278084 1.926667 2.034593 1.965413 2.038141 1.807079 2.357042 1.899805 2.200281 2.399429 3.004331 2.619236 2.469734 2.460607 2.089686 2.354383 2.498669 1.949353 2.409290 2.217810 2.149039 2.662724 2.332109 2.480850 2.016024 2.443032 2.649398 2.824989 2.905636 2.871802 2.796539 2.700350 2.844408 2.882744 2.846234 2.995381 2.976835 3.020302 2.932522 2.970323 2.602171 2.744033 2.820659 2.681786 2.554469 2.610343 2.895557 2.656538 2.891829 2.999178 2.825233 2.797776 2.720281 2.959273 2.861995 2.917163 3.516108 3.982747 57.410700 57.407432 57.400222 57.406843 57.407068 57.411319 57.399900 57.402512 57.392467 57.395416 57.400730 57.399034 57.383551 57.390124 57.380849 80.070296 80.072278 6.850457752579D+02 PT1915.400S 2017-04-29T23:55:31.000+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 30 31 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.122474 0.013105 -0.464391 0.272233 -0.562776 0.288322 -0.233293 -0.442118 0.524256 -0.362702 -0.411746 -0.233540 -0.248783 -0.355769 -0.354013 -0.350057 -0.349269 0.246175 0.242312 0.241743 0.233602 0.255021 0.257392 0.233740 0.241868 0.226417 0.227964 0.247651 0.247938 0.245428 0.245764 0.00000 -9.94375 -9.93525 -9.93358 -9.92490 -9.92482 -9.92282 -9.90679 -9.90418 -9.90122 -9.90050 -9.89652 -9.89370 -0.90762 -0.87019 -0.77575 -0.75992 -0.73049 -0.70021 -0.68687 -0.66360 -0.64924 -0.60541 -0.58066 -0.56040 -0.55002 -0.53004 -0.51403 -0.47693 -0.46256 -0.45624 -0.43915 -0.43004 -0.42197 -0.40992 -0.40108 -0.39252 -0.39020 -0.38144 -0.36665 -0.36163 -0.35127 -0.34719 -0.34457 -0.33772 -0.31872 -0.31243 -0.29610 -0.29013 -0.25986 -0.24880 -0.24474 -0.20791 -0.19988 -0.18110 -0.06968 -0.05892 -0.04551 -0.01171 0.02092 0.06024 0.06696 0.07604 0.09306 0.09778 0.10328 0.10890 0.11115 0.12048 0.12970 0.13199 0.13532 0.14069 0.14409 0.15134 0.15196 0.15831 0.16339 0.17260 0.19190 0.19389 0.19697 0.20508 0.22036 0.22969 0.24185 0.24865 0.25829 0.27024 0.27293 0.27341 0.28185 0.28654 0.29129 0.30246 0.30947 0.32053 0.32291 0.32400 0.32914 0.33951 0.34615 0.34637 0.35826 0.36241 0.36831 0.37194 0.37429 0.37857 0.38819 0.39355 0.40329 0.40993 0.41157 0.42092 0.42937 0.43217 0.43673 0.43816 0.44595 0.45185 0.46567 0.47390 0.49002 0.49779 0.52526 0.53020 0.56239 0.58013 0.58481 0.58852 0.60609 0.61556 0.62455 0.62881 0.64322 0.66643 0.67880 0.69125 0.69539 0.70970 0.72595 0.73934 0.75727 0.78371 0.83343 0.87579 0.88309 0.89317 0.91493 0.92353 0.93568 0.94162 0.95082 0.97802 0.99201 1.00669 1.00985 1.05155 1.07357 1.08415 1.11259 1.12799 1.14651 1.16791 1.18624 1.18937 1.24282 1.25469 1.27800 1.29097 1.33611 1.35872 1.41677 1.46463 1.47475 1.53110 22.28099 22.33939 22.48180 22.49754 22.51821 22.54721 22.57363 22.58496 22.64896 22.65500 22.66130 22.68464 22.71055 22.73083 22.78714 31.50157 31.52739 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 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 -14.05003 -14.00449 -9.95838 -9.94404 -9.94383 -9.94375 -9.93525 -9.93358 -9.92490 -9.92482 -9.92282 -9.90679 -9.90418 -9.90122 -9.90050 -9.89652 -9.89370 -0.90762 -0.87019 -0.77575 -0.75992 -0.73049 -0.70021 -0.68687 -0.66360 -0.64924 -0.60541 -0.58066 -0.56040 -0.55002 -0.53004 -0.51403 -0.47693 -0.46256 -0.45624 -0.43915 -0.43004 -0.42197 -0.40992 -0.40108 -0.39252 -0.39020 -0.38144 -0.36665 -0.36163 -0.35127 -0.34719 -0.34457 -0.33772 -0.31872 -0.31243 -0.29610 -0.29013 -0.25986 -0.24880 -0.24474 -0.20791 -0.19988 -0.18110 -0.06968 -0.05892 -0.04551 -0.01171 0.02092 0.06024 0.06696 0.07604 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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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15915 0.83105 0.82255 0.71348 0.97227 0.97465 1.14653 0.07220 0.06804 0.40421 1.15982 0.83031 0.89575 0.74372 1.14241 0.93227 0.83297 0.26948 -0.08552 0.28322 1.17432 0.81423 0.73445 0.65423 0.77183 0.96352 0.89981 0.06053 0.25214 0.11959 1.17432 0.81395 0.75991 0.33357 0.85181 0.91206 0.83494 -0.07259 -0.07761 0.19648 1.17426 0.81413 0.72273 0.69754 0.86350 0.94080 0.87579 0.08515 0.26760 0.12298 1.17433 0.81397 0.75428 0.42797 0.90886 0.90313 0.80763 -0.14536 -0.12894 0.20660 1.17439 0.81423 0.76265 0.44526 0.92199 0.83754 0.83038 0.07612 0.09379 0.25391 1.17429 0.81417 0.74038 0.55382 0.90215 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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 30 31 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.164138 -0.004433 -0.444646 0.273169 -0.564472 0.277526 -0.210265 -0.426897 0.518130 -0.344806 -0.400820 -0.232410 -0.244832 -0.350272 -0.347918 -0.328653 -0.327947 0.243137 0.239095 0.244889 0.233448 0.248948 0.254858 0.229253 0.238790 0.220381 0.221593 0.234891 0.233805 0.240156 0.240437 0.00000 2.67975144e-01 -4.03983624e-01 -1.02000339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6811 -1.0268 -0.2593 1.2592 -120.6973 -86.5180 -105.9866 4.8880 -0.4166 0.6597 -16.2966 17.8826 -1.5860 4.8880 -0.4166 0.6597 181.9977 0.5744 0.7881 -9.5043 -33.9074 -26.0150 -7.0914 -1.9264 1.2562 -1.8330 -7310.9040 -1017.2346 -209.7287 225.4097 8.0434 6.3178 10.7998 15.5760 7.8440 -1124.3019 -1234.7820 -245.6724 8.5523 -8.5031 4.7634 0 -688.5615321 5.927E-9 1.591E-5 -12.1161412,13.295274,-1.1791328,3.6341233,-0.3097386,0.4904922 C01 [X(C15H14N2)] 0.2679751 -0.4039836 -0.1020003 @ -0.000028071 0.000008758 0.000000396 -0.000006924 -0.000006270 0.000004145 0.000084866 -0.000009165 0.000040745 0.000008334 -0.000033485 0.000006245 -0.000057550 0.000016224 -0.000036233 -0.000028250 0.000006836 0.000008696 -0.000017982 0.000009452 0.000000834 0.000027449 -0.000000962 -0.000014360 -0.000030004 -0.000011448 0.000011649 -0.000014275 0.000008110 0.000004264 0.000016604 -0.000011962 -0.000006860 0.000006833 -0.000003901 0.000000048 -0.000005890 0.000012553 0.000002294 0.000026281 -0.000009750 -0.000014683 0.000022427 0.000010223 0.000003858 -0.000002025 0.000001740 -0.000002977 0.000013000 0.000007295 -0.000002908 -0.000009547 -0.000003774 -0.000012168 -0.000009710 0.000002116 -0.000006391 0.000009738 -0.000006483 -0.000002257 0.000010791 0.000003634 0.000003150 0.000000129 0.000006550 -0.000002415 0.000001876 0.000002415 -0.000002842 0.000005505 0.000000533 0.000001468 -0.000001059 0.000003460 0.000000326 -0.000002651 -0.000002227 0.000002689 0.000000361 -0.000006012 0.000001076 -0.000003855 0.000010364 0.000002670 -0.000007011 -0.000006346 0.000003352 -0.000004053 0.000003203 0.000001131 -0.000005340 -0.000001680 0.000005057 208.17389999999995 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000027936 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27312.inp" -scrdir="/scratch/" chk=000027936-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 000027936 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000090 0.000017 0.023937 0.006717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876002e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.3341170332 198 464 198 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 31 31 31 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 0 0 208.17389999999995 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.561201 0.000000 1.464559 5.128100 0.000000 1.404902 7.419058 2.552614 0.000000 2.521524 4.387908 1.561569 3.340842 0.000000 2.297818 8.716772 3.718964 1.442217 4.479720 0.000000 1.406328 7.477272 2.555602 2.280063 3.460873 2.285584 0.000000 2.291311 8.724054 3.703839 2.323897 4.520090 1.448793 1.392551 0.000000 3.847563 2.871801 2.538371 4.699026 1.516845 5.928715 4.789014 5.953478 0.000000 2.556122 7.397455 3.172892 1.413764 3.725500 2.500774 3.667702 3.677883 4.872096 0.000000 3.632432 9.839916 4.978742 2.466171 5.638126 1.420367 3.691663 2.641400 7.072070 2.884724 0.000000 3.771702 8.690531 4.565279 2.413734 5.043867 2.833975 4.641216 4.251608 6.203576 1.409723 2.468918 0.000000 4.186219 9.815896 5.303504 2.801758 5.856621 2.437150 4.651009 3.852275 7.175158 2.471374 1.408233 1.426967 0.000000 4.697079 2.450174 3.392120 5.769728 2.561616 6.878808 5.355437 6.640492 1.418456 6.141916 8.126958 7.502076 8.384037 0.000000 4.678840 2.450131 3.375799 5.258515 2.560673 6.619933 5.828916 6.895507 1.418596 5.050848 7.609701 6.290642 7.456426 2.419160 0.000000 5.989594 1.367122 4.603625 7.022551 3.849715 8.201005 6.702577 8.005392 2.447285 7.256088 9.425279 8.608154 9.591647 1.413034 2.761134 0.000000 5.975613 1.367125 4.591792 6.625141 3.849086 7.993337 7.072012 8.209890 2.447363 6.395768 9.000339 7.617835 8.824301 2.761174 1.412995 2.326164 0.000000 2.105556 5.015218 1.105948 2.760174 2.193083 4.093937 3.368193 4.356794 2.764145 2.942945 5.193491 4.330394 5.274026 3.775209 3.136270 4.765069 4.296074 0.000000 2.098806 5.034733 1.104757 3.402223 2.192563 4.367712 2.693824 4.023508 2.775880 4.179762 5.714798 5.551749 6.191898 3.170373 3.772954 4.328357 4.770151 1.777704 0.000000 2.750607 4.899356 2.181138 3.089297 1.105241 4.265267 3.829786 4.616970 2.168527 3.154425 5.220100 4.346823 5.239436 3.421283 2.725503 4.586395 4.113783 2.535771 3.093148 0.000000 2.754847 4.901390 2.179099 3.687499 1.105357 4.545061 3.263852 4.319200 2.170041 4.342526 5.756475 5.578069 6.178790 2.721375 3.427546 4.111925 4.591705 3.092583 2.523406 1.781636 0.000000 2.170390 7.307913 2.824401 3.305689 3.651138 3.356562 1.089648 2.251581 4.792086 4.648645 4.744998 5.700285 5.739747 5.066369 5.978345 6.384212 7.102121 3.748391 2.543157 4.273768 3.275247 0.000000 3.340153 9.653976 4.704432 3.381285 5.476983 2.276120 2.214392 1.088533 6.900470 4.689522 3.094345 5.098260 4.455783 7.478791 7.911705 8.854532 9.209014 5.400350 4.895777 5.609525 5.141153 2.729493 0.000000 2.902828 6.573532 2.984948 2.199623 3.394974 3.500573 4.222331 4.520975 4.268101 1.095743 3.980410 2.181552 3.465040 5.608862 4.200236 6.588638 5.488330 2.473315 4.019413 2.794312 4.231447 5.072986 5.580467 0.000000 4.487889 10.829319 5.899612 3.467068 6.559098 2.190105 4.257998 2.984601 8.027171 3.980403 1.095719 3.462786 2.179794 9.015360 8.639003 10.346926 10.033294 6.191703 6.547903 6.183051 6.558079 5.226622 3.047287 5.076054 0.000000 4.701710 8.949264 5.295947 3.412067 5.660401 3.929539 5.678316 5.345667 6.661188 2.169532 3.451676 1.095779 2.184025 8.024678 6.522950 9.025792 7.775355 4.901639 6.315556 4.864032 6.298505 6.717682 6.190833 2.505716 4.354948 0.000000 5.281036 10.795690 6.388119 3.897212 6.895777 3.433109 5.693653 4.788022 8.193144 3.451946 2.171955 2.181125 1.095696 9.430227 8.402307 10.620944 9.755834 6.316332 7.284198 6.215714 7.213896 6.777719 5.253490 4.354214 2.509447 2.496903 0.000000 4.622757 3.425958 3.505483 5.825751 2.791374 6.760426 4.995662 6.303501 2.189897 6.430761 8.075978 7.786390 8.510784 1.096334 3.426422 2.177023 3.856523 4.145685 3.085401 3.770309 2.542337 4.526285 7.029042 6.066620 8.875518 8.428102 9.576583 0.000000 4.590282 3.425870 3.478110 4.878050 2.790141 6.278523 5.873888 6.779409 2.190282 4.401234 7.111432 5.526847 6.780958 3.426586 1.096425 3.856547 2.176877 3.040387 4.130831 2.552157 3.779281 6.215774 7.836874 3.453784 8.174332 5.630153 7.662247 4.356422 0.000000 6.779891 2.090147 5.434524 7.903350 4.744270 9.011425 7.341998 8.680577 3.447161 8.240004 10.285270 9.607721 10.538040 2.186649 3.856828 1.096117 3.302629 5.675656 4.998722 5.552543 4.839173 6.884454 9.458151 7.618158 11.166033 10.067755 11.583534 2.518518 4.951712 0.000000 6.757640 2.090146 5.416444 7.261760 4.743321 8.670188 7.939243 9.016597 3.447233 6.843206 9.578157 7.967695 9.257502 3.856849 2.186591 3.302618 1.096095 4.958750 5.674164 4.843059 5.559474 8.047429 10.046925 5.848058 10.640191 7.979656 10.127050 4.951677 2.518226 4.172482 0.000000 C15H14N2 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 0 0 208.17389999999995 AuxInfo=1/0/N:13,12,11,10,14,15,5,8,16,17,3,7,9,6,4,2,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:31NN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s6s7;s5;s4;s6;s10;s11s12;s9;s9;s2s14;s2s15;s3;s3;s5;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2592605 0.2063387 0.1810701 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7552 LenP2D= 25066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.335827612388 -688.389051739147 -0.053224126759 -688.497798039462 -0.108746300315 -688.172947050982 0.324850988480 -688.529860029905 -0.356912978923 -688.561013051289 -0.031153021384 -688.561551425576 -0.000538374287 -688.561577142359 -0.000025716783 -688.561584348791 -0.000007206432 -688.561533313430 0.000051035361 -688.561533131065 0.000000182366 -688.561533614998 -0.000000483933 -688.561533665289 -0.000000050291 -688.561533680911 -0.000000015621 -688.561533681499 -0.000000000589 -688.561533681556 -0.000000000057 -688.561533681581 -0.000000000025 -688.561533682 17 6.850457675495e+02 -3.699144696042e+03 1.275203277778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 4160749568 MDV= 3966535694 LenX= 3966535694 LenY= 3966496049 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 4.78D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.44D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 8.20D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 6.82D-04 4.35D-03. 67 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 1.37D-07 4.43D-05. 12 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 5.70D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 1.26D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.724 -12.057 191.433 -18.770 -4.258 82.053 423.004 -29.901 414.533 -53.631 -13.256 132.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.500S 2017-04-29T23:58:34.000+02:00 -14.05003 -14.00450 -9.95838 -9.94405 -9.94383 -9.94376 -9.93525 -9.93358 -9.92490 -9.92482 -9.92282 -9.90679 -9.90418 -9.90122 -9.90050 -9.89652 -9.89370 -0.90762 -0.87019 -0.77575 -0.75992 -0.73049 -0.70021 -0.68687 -0.66360 -0.64924 -0.60541 -0.58066 -0.56040 -0.55002 -0.53004 -0.51403 -0.47693 -0.46256 -0.45624 -0.43915 -0.43004 -0.42197 -0.40992 -0.40108 -0.39252 -0.39020 -0.38144 -0.36665 -0.36163 -0.35127 -0.34719 -0.34457 -0.33772 -0.31872 -0.31243 -0.29610 -0.29013 -0.25986 -0.24880 -0.24474 -0.20791 -0.19988 -0.18110 -0.06968 -0.05892 -0.04551 -0.01171 0.02092 0.06024 0.06696 0.07604 0.09306 0.09778 0.10328 0.10889 0.11115 0.12048 0.12970 0.13199 0.13532 0.14069 0.14409 0.15134 0.15196 0.15831 0.16339 0.17260 0.19190 0.19389 0.19697 0.20508 0.22036 0.22969 0.24185 0.24865 0.25829 0.27023 0.27293 0.27341 0.28184 0.28655 0.29129 0.30246 0.30947 0.32053 0.32291 0.32400 0.32914 0.33951 0.34615 0.34637 0.35826 0.36241 0.36831 0.37194 0.37429 0.37857 0.38819 0.39355 0.40329 0.40992 0.41157 0.42092 0.42937 0.43217 0.43673 0.43816 0.44595 0.45185 0.46566 0.47390 0.49002 0.49779 0.52525 0.53020 0.56239 0.58013 0.58481 0.58852 0.60609 0.61556 0.62454 0.62882 0.64322 0.66643 0.67880 0.69125 0.69539 0.70970 0.72595 0.73934 0.75726 0.78370 0.83343 0.87579 0.88309 0.89316 0.91493 0.92353 0.93567 0.94162 0.95082 0.97803 0.99201 1.00670 1.00984 1.05155 1.07357 1.08415 1.11258 1.12799 1.14651 1.16791 1.18624 1.18937 1.24282 1.25469 1.27799 1.29097 1.33611 1.35872 1.41676 1.46463 1.47474 1.53109 22.28099 22.33939 22.48180 22.49754 22.51821 22.54721 22.57363 22.58496 22.64896 22.65500 22.66130 22.68464 22.71055 22.73083 22.78714 31.50157 31.52739 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 30 31 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.164127 -0.004428 -0.444665 0.273166 -0.564503 0.277528 -0.210258 -0.426910 0.518130 -0.344798 -0.400823 -0.232403 -0.244831 -0.350255 -0.347918 -0.328657 -0.327960 0.243140 0.239102 0.244900 0.233451 0.248945 0.254860 0.229253 0.238787 0.220378 0.221593 0.234892 0.233808 0.240159 0.240440 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 N N C C C C C C C C C C C C C C C -0.164127 -0.004428 0.037577 0.273166 -0.086151 0.277528 0.038687 -0.172050 0.518130 -0.115544 -0.162036 -0.012025 -0.023239 -0.115363 -0.114110 -0.088498 -0.087520 0.00000 -2.70744505e-01 -4.01180606e-01 1.05714362e-01 2.38724121e+02 -1.20571915e+01 1.91433312e+02 -1.87697787e+01 -4.25816556e+00 8.20533596e+01 -6.7673 -6.0068 -0.0007 -0.0007 -0.0002 7.7865 17.9029 27.0820 46.8968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8387 26.9156 46.8806 64.3559 96.7759 191.7696 216.1884 253.1089 259.6014 338.2484 341.3644 368.9364 423.5810 461.3173 515.9178 523.7907 554.4241 576.7485 591.2061 617.3902 663.5344 726.1997 729.8286 748.8933 750.5413 755.9638 774.1686 798.9193 807.2859 846.9381 849.7643 858.5706 873.8103 887.5244 931.6982 960.4614 963.1720 972.0983 976.6138 991.0014 1007.9534 1012.4956 1041.0667 1061.7896 1081.9250 1091.8899 1126.5659 1159.3880 1169.0882 1206.9674 1216.6950 1228.0766 1239.3371 1278.6900 1294.1969 1310.5871 1317.8437 1336.9669 1349.5993 1360.6091 1368.7449 1404.5081 1417.5252 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