Gaussian 09 GINC-KIMIK2029 CBGUSER 000206774 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.1912999999999 0 1 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25739.inp" -scrdir="/scratch/" chk=000206774.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206774 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 5 8 24 9 10 18 19 5 6 7 10 9 20 21 8 11 13 22 23 12 14 25 16 17 15 26 15 27 28 18 29 19 30 31 32 1.4072 1.4013 1.0016 1.4715 1.2963 1.359 1.3581 1.3969 1.4825 1.4341 1.4661 1.5502 1.1123 1.109 1.4413 1.4102 1.4134 1.116 1.1172 1.4883 1.3812 1.0878 1.4025 1.4004 1.3805 1.0848 1.4234 1.0882 1.0901 1.4033 1.0883 1.4048 1.0893 1.0966 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 5 5 8 9 18 5 5 6 1 1 4 4 4 4 9 9 20 4 4 8 1 1 7 2 2 2 6 6 22 2 2 5 7 7 14 10 10 16 8 8 15 11 11 15 13 13 14 12 12 18 12 12 19 3 3 16 3 3 17 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 10 19 6 7 7 4 10 10 9 20 21 20 21 21 8 11 11 7 13 13 6 22 23 22 23 23 5 12 12 14 25 25 16 17 17 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 16 31 31 17 32 32 107.5927 125.3891 126.9985 121.6137 117.9963 121.6122 107.4138 130.9582 109.9108 129.3438 120.734 112.1049 108.9628 110.6055 109.8267 109.5629 105.5677 106.6757 134.2905 119.0337 108.4059 129.8615 121.7323 118.4968 106.0077 106.42 109.3794 109.6962 106.1252 121.4879 119.5727 118.9381 118.8558 119.6122 121.532 119.9827 120.6037 119.4118 117.2411 120.8254 121.9335 121.3923 120.2487 118.3591 121.7448 119.9315 118.3237 118.4328 120.8164 120.7364 118.4354 120.6187 120.937 122.8605 115.9647 121.1747 122.8597 116.0157 121.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 8 8 24 24 5 5 24 24 10 10 10 9 9 19 19 18 18 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 4 4 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 8 8 1 1 7 7 2 2 5 5 7 7 25 25 10 10 17 17 10 10 16 16 8 8 26 26 11 11 27 27 12 12 29 29 12 12 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 9 9 9 10 10 18 18 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 4 10 4 10 7 13 7 13 6 22 23 5 12 16 31 17 32 1 10 1 10 9 20 21 9 20 21 8 11 8 11 2 12 2 12 2 22 23 2 22 23 2 22 23 1 13 1 13 14 25 14 25 15 26 15 26 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 3 31 3 31 3 32 3 32 -0.053 178.7027 -178.5297 0.226 0.2449 -179.9518 178.6899 -1.5068 -16.6 -139.8673 107.441 0.9391 -179.4667 -0.6877 179.2433 0.4597 -179.407 -178.862 2.2575 -0.1601 -179.0406 -16.3713 105.408 -138.9745 165.2689 -72.9518 42.6658 0.3037 -179.7974 178.8398 -1.2613 -171.8365 8.5668 6.8024 -172.7943 23.1974 144.7708 -99.2125 -98.0862 23.4872 139.5039 146.3898 -92.0368 23.9799 -0.34 179.8375 179.7428 -0.0797 -179.8348 0.1666 0.0544 -179.9442 -179.7306 0.2991 0.05 -179.9203 -123.2882 57.2069 56.3164 -123.1885 -0.0036 179.9844 179.995 -0.0171 -179.3734 1.994 0.1374 -178.4952 179.1606 -1.9124 -0.3471 178.5799 0.0027 -179.9857 179.9727 -0.0157 -0.0265 179.9621 179.9853 -0.0261 0.3963 -179.5313 179.03 -0.8976 0.0495 179.9095 -178.8739 0.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8848 LenP2D= 29261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.73D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00839 0.01088 0.01462 0.01582 0.01649 0.01720 0.01755 0.01815 0.01839 0.01933 0.01959 0.02015 0.02049 0.02066 0.02073 0.02082 0.02092 0.02123 0.02145 0.02157 0.02195 0.02216 0.02258 0.03423 0.04023 0.04740 0.05627 0.06070 0.08688 0.09407 0.11702 0.12626 0.15031 0.15902 0.15961 0.15984 0.16000 0.16000 0.16002 0.16007 0.16041 0.20283 0.21920 0.22013 0.22347 0.22657 0.22821 0.23290 0.24287 0.24496 0.24586 0.24944 0.25000 0.26995 0.28118 0.31800 0.32101 0.32387 0.32684 0.33302 0.33681 0.34035 0.34063 0.34507 0.34819 0.34911 0.35037 0.35045 0.35130 0.35315 0.35522 0.36238 0.37903 0.40836 0.41142 0.41256 0.42134 0.42516 0.43099 0.44010 0.44862 0.45110 0.45358 0.47455 0.47564 0.50477 0.51435 0.52478 0.63424 RFO step: Lambda=-3.49052049D-08. 1 2 0.00057406 0.00000037 0.00000083 0.00000081 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 R34 R35 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 A56 A57 A58 A59 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 D82 D83 D84 D85 D86 D87 D88 2.66266 2.64224 1.92409 2.82072 2.50325 2.58085 2.58932 2.65004 2.85142 2.72192 2.77302 2.94042 2.09775 2.08958 2.73475 2.68844 2.66963 2.08540 2.10325 2.82665 2.65703 2.07042 2.68471 2.68132 2.66222 2.07025 2.70056 2.07013 2.07045 2.67187 2.06953 2.66433 2.06642 2.07149 2.07053 1.89861 2.18416 2.19645 2.05392 2.03495 2.07166 1.87574 2.33562 1.90515 2.24979 2.12820 1.88915 1.92859 1.95397 1.92301 1.90610 1.86313 1.86544 2.34038 2.07731 1.87959 2.27194 2.13166 2.02717 1.87047 1.85912 1.92918 1.90159 1.86914 2.10702 2.05428 2.12186 2.07498 2.10445 2.10375 2.13610 2.09629 2.05051 2.05007 2.12325 2.10987 2.11414 2.09103 2.07802 2.11818 2.08399 2.08101 2.07957 2.11459 2.08774 2.08240 2.08057 2.12016 2.15978 2.01919 2.10420 2.15902 2.01682 2.10734 -0.00049 3.13147 -3.05099 0.08097 0.01290 -3.12959 3.06260 -0.07989 -0.60384 -2.76983 1.51733 0.03994 -3.10907 -0.01450 3.12042 0.01061 -3.13188 -3.13687 0.01355 -0.01217 3.13825 -0.51977 1.58738 -2.62158 2.64415 -1.53188 0.54235 0.01972 -3.13317 3.14077 -0.01212 -2.85729 0.29201 0.27359 -2.86029 0.81576 2.95113 -1.28270 -1.29485 0.84052 2.88987 2.94716 -1.20064 0.84870 -0.02009 3.12232 3.13078 -0.01000 -3.12363 0.01675 0.00560 -3.13720 -3.13267 0.00558 0.00791 -3.13703 -2.59278 0.52231 0.54132 -2.62677 0.00032 3.14072 -3.14006 0.00033 3.12546 0.03852 0.00971 -3.07723 -3.12964 0.00052 -0.01327 3.11689 -0.00173 3.13896 -3.14000 0.00069 -0.00237 3.14012 3.14041 -0.00028 0.00447 -3.13014 3.09227 -0.04235 0.00320 -3.13745 -3.12669 0.01585 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00005 0.00001 0.00005 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00003 -0.00009 -0.00001 0.00010 -0.00001 0.00007 -0.00007 -0.00004 -0.00002 0.00003 -0.00012 0.00019 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00018 0.00006 0.00006 0.00006 -0.00004 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00003 -0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00014 0.00007 0.00000 -0.00004 -0.00014 -0.00018 -0.00039 -0.00038 -0.00050 0.00002 -0.00009 -0.00009 -0.00012 0.00002 0.00004 -0.00004 0.00002 0.00000 0.00006 -0.00038 -0.00057 -0.00061 -0.00043 -0.00062 -0.00066 0.00000 0.00004 0.00005 0.00008 0.00026 0.00038 0.00018 0.00030 0.00056 0.00056 0.00063 0.00068 0.00068 0.00075 0.00069 0.00068 0.00076 0.00000 0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00012 -0.00042 -0.00024 -0.00054 0.00001 0.00000 -0.00001 -0.00002 -0.00016 -0.00014 0.00013 0.00015 0.00009 0.00016 -0.00019 -0.00012 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00002 0.00012 0.00010 0.00005 0.00003 -0.00002 0.00002 -0.00002 0.00005 -0.00005 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00011 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00010 -0.00001 -0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 -0.00003 0.00004 -0.00002 -0.00008 -0.00003 0.00011 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00011 -0.00018 -0.00008 0.00036 -0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00017 -0.00082 0.00016 -0.00083 -0.00034 -0.00012 -0.00032 -0.00010 0.00011 0.00030 0.00045 0.00008 -0.00053 0.00008 0.00004 -0.00009 0.00005 -0.00034 0.00057 0.00007 0.00098 -0.00034 -0.00043 -0.00027 -0.00088 -0.00097 -0.00081 -0.00027 0.00000 0.00023 0.00049 0.00065 0.00128 -0.00045 0.00018 -0.00001 -0.00022 -0.00006 0.00000 -0.00020 -0.00005 -0.00007 -0.00027 -0.00012 0.00038 0.00018 0.00016 -0.00004 -0.00022 -0.00018 0.00007 0.00011 -0.00026 -0.00015 -0.00001 0.00009 0.00032 0.00047 -0.00029 -0.00014 -0.00005 0.00000 -0.00010 -0.00004 0.00014 0.00018 0.00000 0.00004 -0.00015 -0.00013 -0.00001 0.00001 0.00003 0.00004 -0.00007 -0.00007 0.00000 0.00000 -0.00005 -0.00006 -0.00004 0.00000 -0.00007 -0.00003 0.00006 -0.00009 0.00004 -0.00011 -0.00004 0.00001 0.00001 0.00009 -0.00007 0.00003 -0.00002 0.00002 0.00005 -0.00002 0.00007 -0.00014 -0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00006 0.00009 -0.00002 0.00000 0.00006 -0.00003 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00009 -0.00001 0.00011 0.00001 0.00003 -0.00005 -0.00007 0.00003 0.00001 -0.00020 0.00016 0.00007 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00005 -0.00017 -0.00005 -0.00011 -0.00002 0.00032 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00003 -0.00006 -0.00003 0.00006 -0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00017 -0.00089 0.00029 -0.00077 -0.00034 -0.00016 -0.00046 -0.00028 -0.00027 -0.00009 -0.00005 0.00010 -0.00062 0.00000 -0.00008 -0.00007 0.00008 -0.00038 0.00059 0.00006 0.00104 -0.00072 -0.00100 -0.00088 -0.00131 -0.00158 -0.00147 -0.00027 0.00003 0.00027 0.00057 0.00091 0.00166 -0.00027 0.00048 0.00055 0.00034 0.00057 0.00068 0.00047 0.00070 0.00062 0.00041 0.00064 0.00037 0.00021 0.00012 -0.00003 -0.00027 -0.00021 0.00006 0.00012 -0.00021 -0.00012 -0.00001 0.00008 0.00020 0.00005 -0.00053 -0.00067 -0.00004 0.00000 -0.00010 -0.00006 -0.00001 0.00005 0.00013 0.00019 -0.00006 0.00003 -0.00020 -0.00011 0.00003 0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00005 -0.00005 -0.00003 0.00005 -0.00009 -0.00001 0.00018 0.00001 0.00009 -0.00008 2.66262 2.64225 1.92410 2.82081 2.50318 2.58088 2.58930 2.65006 2.85148 2.72190 2.77309 2.94028 2.09774 2.08957 2.73473 2.68849 2.66964 2.08541 2.10318 2.82674 2.65701 2.07042 2.68477 2.68130 2.66221 2.07026 2.70060 2.07014 2.07045 2.67183 2.06953 2.66435 2.06643 2.07149 2.07053 1.89861 2.18417 2.19643 2.05393 2.03495 2.07157 1.87573 2.33573 1.90516 2.24982 2.12816 1.88908 1.92861 1.95398 1.92281 1.90626 1.86320 1.86545 2.34040 2.07728 1.87959 2.27189 2.13170 2.02700 1.87042 1.85900 1.92916 1.90191 1.86917 2.10702 2.05427 2.12186 2.07497 2.10445 2.10377 2.13608 2.09632 2.05050 2.05006 2.12321 2.10991 2.11417 2.09106 2.07795 2.11815 2.08406 2.08097 2.07957 2.11454 2.08778 2.08240 2.08056 2.12017 2.15978 2.01919 2.10420 2.15903 2.01685 2.10730 -0.00032 3.13058 -3.05070 0.08021 0.01257 -3.12975 3.06214 -0.08018 -0.60411 -2.76991 1.51728 0.04004 -3.10969 -0.01450 3.12035 0.01054 -3.13180 -3.13725 0.01414 -0.01210 3.13929 -0.52050 1.58638 -2.62246 2.64284 -1.53347 0.54088 0.01945 -3.13314 3.14105 -0.01154 -2.85638 0.29368 0.27332 -2.85981 0.81631 2.95148 -1.28213 -1.29417 0.84100 2.89057 2.94778 -1.20024 0.84934 -0.01972 3.12253 3.13091 -0.01003 -3.12390 0.01654 0.00566 -3.13708 -3.13288 0.00546 0.00790 -3.13695 -2.59258 0.52237 0.54079 -2.62744 0.00028 3.14071 -3.14017 0.00027 3.12545 0.03857 0.00984 -3.07704 -3.12970 0.00055 -0.01347 3.11678 -0.00170 3.13900 -3.14006 0.00064 -0.00237 3.14011 3.14037 -0.00033 0.00444 -3.13009 3.09217 -0.04236 0.00338 -3.13743 -3.12660 0.01578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003191 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116782e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 5 8 24 9 10 18 19 5 6 7 10 9 20 21 8 11 13 22 23 12 14 25 16 17 15 26 15 27 28 18 29 19 30 31 32 1.409 1.3982 1.0182 1.4927 1.3247 1.3657 1.3702 1.4023 1.5089 1.4404 1.4674 1.556 1.1101 1.1058 1.4472 1.4227 1.4127 1.1035 1.113 1.4958 1.406 1.0956 1.4207 1.4189 1.4088 1.0955 1.4291 1.0955 1.0956 1.4139 1.0951 1.4099 1.0935 1.0962 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 5 5 8 9 18 5 5 6 1 1 4 4 4 4 9 9 20 4 4 8 1 1 7 2 2 2 6 6 22 2 2 5 7 7 14 10 10 16 8 8 15 11 11 15 13 13 14 12 12 18 12 12 19 3 3 16 3 3 17 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 24 10 19 6 7 7 4 10 10 9 20 21 20 21 21 8 11 11 7 13 13 6 22 23 22 23 23 5 12 12 14 25 25 16 17 17 15 26 26 15 27 27 14 28 28 18 29 29 19 30 30 16 31 31 17 32 32 108.7824 125.143 125.8474 117.6811 116.594 118.6975 107.4721 133.8209 109.1573 128.9035 121.9369 108.2406 110.4998 111.9542 110.1803 109.2116 106.7494 106.8819 134.094 119.0212 107.6927 130.1723 122.135 116.1485 107.1698 106.5196 110.5338 108.953 107.0936 120.7232 117.7017 121.5737 118.8875 120.5764 120.5361 122.3893 120.1086 117.4856 117.4602 121.6532 120.8864 121.1313 119.8071 119.0616 121.3627 119.4041 119.2332 119.1506 121.1571 119.6187 119.3128 119.2078 121.476 123.746 115.6909 120.562 123.703 115.5555 120.7414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 8 8 24 24 5 5 24 24 10 10 10 9 9 19 19 18 18 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 4 4 4 4 4 20 20 20 21 21 21 4 4 11 11 4 4 8 8 1 1 7 7 2 2 5 5 7 7 25 25 10 10 17 17 10 10 16 16 8 8 26 26 11 11 27 27 12 12 29 29 12 12 30 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 8 8 8 8 9 9 9 10 10 18 18 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 4 10 4 10 7 13 7 13 6 22 23 5 12 16 31 17 32 1 10 1 10 9 20 21 9 20 21 8 11 8 11 2 12 2 12 2 22 23 2 22 23 2 22 23 1 13 1 13 14 25 14 25 15 26 15 26 16 17 16 17 15 27 15 27 18 29 18 29 19 30 19 30 14 28 14 28 13 28 13 28 3 31 3 31 3 32 3 -0.0282 179.4202 -174.809 4.6394 0.7393 -179.3124 175.474 -4.5776 -34.5976 -158.6995 86.9368 2.2885 -178.1366 -0.8307 178.7871 0.6082 -179.4434 -179.7293 0.7766 -0.6971 179.8087 -29.7808 90.9499 -150.2055 151.4988 -87.7705 31.0742 1.1298 -179.5175 179.9531 -0.6942 -163.7105 16.7312 15.6754 -163.8828 46.7395 169.0875 -73.4934 -74.1897 48.1583 165.5774 168.8601 -68.7919 48.6272 -1.151 178.8956 179.3806 -0.5728 -178.9709 0.9598 0.3209 -179.7485 -179.4886 0.3197 0.4532 -179.7384 -148.5556 29.9262 31.0155 -150.5027 0.0183 179.9498 -179.9123 0.0191 179.0757 2.2072 0.5562 -176.3122 -179.3152 0.0296 -0.7603 178.5844 -0.0991 179.8494 -179.9089 0.0395 -0.1357 179.9158 179.9324 -0.0161 0.2563 -179.3437 177.1737 -2.4263 0.1834 -179.7624 -179.146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741764 0.000000 5.170836 5.073407 0.000000 2.295736 2.861929 6.526835 0.000000 1.407164 2.411474 5.160021 1.396931 0.000000 3.704649 2.597135 7.206924 1.482541 2.514050 0.000000 2.305772 4.259829 7.294002 1.434062 2.281885 2.653631 0.000000 1.401320 4.646368 6.553665 2.306555 2.266232 3.768334 1.441327 0.000000 4.224638 1.471495 6.522968 2.516094 2.833514 1.550203 3.908956 4.727089 0.000000 2.597156 1.296343 4.298225 2.488779 1.466065 2.923688 3.679791 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S 1.15910 0.83113 0.82289 0.73998 0.98314 0.99353 1.15328 0.15597 0.17265 0.44687 1.15975 0.83031 0.88493 0.74291 1.10810 0.96659 0.84249 0.22546 -0.03370 0.25054 1.15977 0.83035 0.89310 0.72799 1.05619 0.97960 0.88814 0.23771 0.19180 0.02546 1.17425 0.81385 0.74463 0.38045 0.90395 0.90975 0.81628 -0.10602 -0.09297 0.20557 1.17426 0.81383 0.74685 0.40632 0.94549 0.81070 0.85362 -0.04607 0.04629 0.22505 1.17419 0.81420 0.71841 0.65833 0.88952 0.88439 0.92740 0.14849 0.10026 0.21419 1.17428 0.81380 0.74846 0.45785 0.93448 0.89001 0.81648 -0.07191 -0.13201 0.21189 1.17433 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0.25712 0.50764 0.26098 0.49688 0.18041 0.51927 0.23904 0.51955 0.23807 0.51937 0.25328 0.51841 0.25376 0.51585 0.22181 0.51316 0.22698 0.51609 0.24060 0.51583 0.24131 -3.1170 -0.0221 -0.3274 3.1342 -122.0245 -102.2018 -108.6366 -1.5203 -3.4112 0.9837 -11.0702 8.7525 2.3177 -1.5203 -3.4112 0.9837 -123.1712 -1.4558 5.1051 -46.3934 -32.1486 -18.1826 28.8191 -1.1457 2.3284 17.6524 -5791.2204 -1647.1570 -314.4288 -304.0148 -122.3290 -61.6682 38.5211 -29.6454 56.7772 -1303.2666 -981.5295 -328.4035 29.5106 30.1035 12.5138 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 0 234.1912999999999 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751170 0.000000 5.389086 5.098855 0.000000 2.291014 2.903862 6.639428 0.000000 1.409020 2.427804 5.296146 1.402341 0.000000 3.708236 2.587722 7.212534 1.508908 2.505097 0.000000 2.297648 4.300323 7.445584 1.440376 2.292194 2.713160 0.000000 1.398212 4.675985 6.758903 2.319405 2.282320 3.815701 1.447167 0.000000 4.135718 1.492659 6.563437 2.483497 2.768910 1.556005 3.863033 4.655826 0.000000 2.595310 1.324664 4.362067 2.509381 1.467419 2.904246 3.698356 3.716477 2.412437 0.000000 3.633375 5.524479 8.851501 2.636365 3.700930 3.475763 1.422660 2.473028 4.823647 5.067811 0.000000 3.159312 2.415443 2.866530 3.861204 2.586364 4.369756 4.856975 4.505326 3.789864 1.495801 6.269425 0.000000 2.549347 6.074195 7.640628 3.670964 3.668759 5.129603 2.502988 1.412705 6.038504 5.065939 2.889208 5.689970 0.000000 4.181838 6.726540 9.526204 3.842951 4.655256 4.851480 2.435896 2.804195 6.144260 6.102680 1.406042 7.147752 2.474378 0.000000 3.763273 6.956064 8.992257 4.240916 4.641459 5.528584 2.832236 2.411618 6.653199 6.100936 2.469182 6.902994 1.408786 1.429073 0.000000 3.150854 3.669796 2.451464 4.404453 3.095634 5.177396 5.103261 4.465186 4.931573 2.555862 6.482066 1.420686 5.434691 7.164186 6.718900 0.000000 4.436097 2.891069 2.451375 5.022622 3.820592 5.300451 6.110524 5.793064 4.354169 2.525871 7.516409 1.418894 6.961183 8.431846 8.191848 2.427405 0.000000 4.409584 4.816676 1.365726 5.814710 4.486338 6.554804 6.472478 5.714515 6.185735 3.835500 7.841106 2.444247 6.532676 8.438686 7.867718 1.413892 2.764389 0.000000 5.362577 4.275609 1.370209 6.273615 4.990250 6.645650 7.257625 6.757866 5.752382 3.813646 8.677868 2.441289 7.795066 9.492060 9.104566 2.765056 1.409904 2.327690 0.000000 4.216836 2.977151 7.349476 2.163858 3.040882 1.110083 3.233894 4.325528 2.201178 3.305430 3.879210 4.628495 5.603051 5.236379 5.957894 5.293401 5.597589 6.637327 6.870455 0.000000 4.439281 3.503641 8.261960 2.178781 3.390003 1.105759 2.971593 4.271816 2.185449 3.913498 3.316114 5.402292 5.450171 4.707411 5.603645 6.232713 6.277037 7.617292 7.649013 1.778335 0.000000 5.195652 2.101995 7.126494 3.444452 3.805082 2.200810 4.803012 5.695754 1.103548 3.273503 5.629860 4.501989 7.075579 6.999955 7.620431 5.679014 4.872559 6.856530 6.230972 2.475376 2.588349 0.000000 4.301627 2.100368 6.929252 2.831202 3.095950 2.187432 4.028299 4.761342 1.112989 2.873863 4.927956 4.202000 6.070539 6.178767 6.661536 5.413918 4.629230 6.634246 6.034380 3.100035 2.439257 1.782864 0.000000 1.018184 4.202605 4.782071 3.266996 2.161863 4.619030 3.282757 2.158504 4.840361 2.934084 4.563313 3.013886 2.917876 4.942359 4.281049 2.747309 4.190990 3.804091 4.903262 5.108944 5.393542 5.889961 4.959674 0.000000 4.490807 5.709237 9.510899 2.983695 4.269797 3.335739 2.193198 3.474467 4.768421 5.492572 1.095619 6.814037 3.984782 2.177778 3.463220 7.158064 8.004471 8.551138 9.239304 3.646550 2.886447 5.405457 4.897822 5.470199 0.000000 2.892780 6.616400 7.436479 4.512435 4.218460 6.011112 3.501456 2.195513 6.776151 5.487086 3.984714 5.849267 1.095532 3.469633 2.183897 5.409288 7.063940 6.325856 7.729899 6.482159 6.419660 7.841484 6.786988 2.874407 5.080262 0.000000 5.276550 7.673425 10.614108 4.779968 5.698724 5.616898 3.432413 3.899343 6.969417 7.128547 2.169856 8.215792 3.453625 1.095465 2.182469 8.240015 9.495843 9.515757 10.574917 5.945446 5.312139 7.750857 6.983461 6.032654 2.507250 4.357954 0.000000 4.693272 8.021980 9.765653 5.334899 5.678264 6.619516 3.927622 3.409661 7.741888 7.125030 3.450495 7.840721 2.168116 2.184486 1.095637 7.555532 9.120465 8.618055 9.960941 7.031948 6.659868 8.712472 7.719058 5.072603 4.353572 2.509125 2.496265 0.000000 2.663447 4.016976 3.423525 4.026352 2.851666 4.965735 4.503761 3.804716 5.057797 2.807850 5.807670 2.197195 4.684602 6.396292 5.922649 1.095149 3.434844 2.174622 3.858125 5.001053 5.994287 5.861622 5.602814 2.363796 6.531717 4.681582 7.451556 6.732265 0.000000 4.922446 2.607778 3.436446 5.127986 4.101964 5.161859 6.330581 6.200910 3.961797 2.724094 7.689889 2.173309 7.439293 8.701960 8.592607 3.421582 1.093504 3.857595 2.189427 5.540892 6.042827 4.344661 4.111599 4.819457 8.068921 7.642117 9.733972 9.561697 4.348597 0.000000 4.890287 5.785811 2.089222 6.466712 5.180898 7.310232 6.956933 6.080285 7.099238 4.735637 8.262415 3.444659 6.718052 8.725860 8.043111 2.185602 3.860058 1.096185 3.304674 7.325036 8.369726 7.790300 7.581323 4.215033 9.029998 6.389482 9.780909 8.697881 2.512854 4.952961 0.000000 6.371537 4.969429 2.091235 7.196614 5.950954 7.459581 8.230311 7.764378 6.416743 4.706017 9.647108 3.442093 8.804788 10.488116 10.114250 3.860219 2.183490 3.302441 1.095677 7.705849 8.424944 6.788484 6.624482 5.907105 10.174872 8.726476 11.567961 10.969908 4.952568 2.540999 4.172578 0.000000 0.7763734 0.2313464 0.1835923 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8820 LenP2D= 29135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -780.464024774393 -780.545781555617 -0.081756781224 -780.620721422062 -0.074939866445 -780.146450985454 0.474270436607 -780.647196998237 -0.500746012783 -780.695580892518 -0.048383894281 -780.697311828128 -0.001730935610 -780.697517147665 -0.000205319537 -780.697529334201 -0.000012186536 -780.697532517966 -0.000003183764 -780.697856693646 -0.000324175680 -780.697857353159 -0.000000659513 -780.697857054194 0.000000298965 -780.697857471315 -0.000000417121 -780.697857479250 -0.000000007935 -780.697857480769 -0.000000001519 -780.697857480879 -0.000000000110 -780.697857480863 0.000000000016 -780.697857480910 -0.000000000047 -780.697857481 19 7.773752116777e+02 -4.385415459451e+03 1.541793762272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22630914e+00 -8.67615998e-03 -1.28808601e-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 29 30 31 32 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013477973 -0.016608483 0.003875199 0.014422201 -0.018529096 -0.000604069 0.009416954 0.008062196 0.000484326 -0.001321994 0.010771016 -0.004944386 0.000635146 -0.003831993 0.001780611 -0.009392900 -0.011205783 0.008922434 0.010364975 0.004497271 -0.001144531 0.002605049 0.006188699 -0.001061809 0.001428739 -0.010546610 -0.000973909 -0.009248807 0.017317614 -0.000448515 0.005162238 -0.013796214 0.002698623 -0.009528638 -0.008289284 -0.000830060 0.021325809 -0.002344932 -0.000176326 -0.012259492 0.010392865 -0.001770176 -0.020042456 0.000804595 0.000294474 -0.000786543 0.006255397 0.003727108 0.006693778 -0.003128685 -0.005279295 0.002405915 0.004825344 0.003277900 0.003931583 -0.000881751 -0.003833222 -0.000039645 -0.000419043 -0.000958056 0.000796994 -0.000192069 0.001013394 -0.001194315 0.002924764 -0.006217934 0.002023201 0.002348191 0.003761106 0.009120815 0.011659987 -0.002739660 -0.003527536 -0.004431966 0.000985285 0.001644673 0.007126296 -0.001430080 -0.004970927 -0.001019068 0.000279222 -0.002018729 0.003398009 -0.000600868 -0.002992483 0.000983151 0.003442057 -0.000877261 -0.002283202 -0.001796598 0.000156858 -0.000325433 -0.000127882 -0.000455231 0.000278218 0.000395638 0.021325809 0.006836144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.707118370534 -780.707133774137 -0.000015403602 -780.707133745028 0.000000029109 -780.707133846352 -0.000000101325 -780.707133877677 -0.000000031325 -780.707133882271 -0.000000004594 -780.707133882612 -0.000000000342 -780.707133882617 -0.000000000004 -780.707133882661 -0.000000000045 -780.707133883 9 7.768087024485e+02 -4.368181239359e+03 1.533483973439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.055066 -14.004011 -13.999244 -9.963266 -9.951590 -9.948148 -9.943177 -9.941631 -9.940342 -9.929082 -9.926042 -9.918909 -9.916270 -9.915964 -9.914975 -9.912864 -9.911920 -9.911724 -9.907082 -0.912141 -0.869402 -0.853892 -0.774073 -0.752694 -0.735102 -0.698921 -0.692146 -0.678349 -0.670495 -0.613214 -0.585860 -0.575645 -0.567225 -0.554025 -0.525130 -0.501063 -0.490702 -0.467817 -0.446951 -0.441590 -0.426312 -0.425384 -0.415207 -0.400021 -0.395061 -0.391076 -0.389739 -0.382343 -0.370907 -0.362702 -0.353912 -0.343980 -0.330918 -0.326668 -0.319300 -0.314299 -0.303480 -0.292286 -0.257522 -0.247796 -0.242905 -0.211347 -0.206949 -0.204812 -0.186827 -0.099698 -0.062227 -0.056078 -0.027202 -0.013669 0.042430 0.049110 0.083168 0.086219 0.096397 0.097369 0.105875 0.108257 0.116679 0.122957 0.130840 0.135841 0.143440 0.146584 0.149493 0.153562 0.164814 0.170530 0.173288 0.177617 0.192322 0.197306 0.206134 0.213680 0.217019 0.221804 0.227150 0.238781 0.243060 0.260745 0.262419 0.270093 0.274608 0.277341 0.284380 0.287550 0.294710 0.305473 0.309468 0.319509 0.321951 0.323570 0.329259 0.337816 0.341283 0.347958 0.351742 0.357296 0.366287 0.368572 0.373721 0.380830 0.387141 0.393216 0.398066 0.402096 0.406551 0.413121 0.418285 0.423200 0.430641 0.435154 0.449608 0.460155 0.467967 0.482880 0.492397 0.504440 0.510136 0.514369 0.526075 0.548582 0.564820 0.569514 0.583215 0.591824 0.599494 0.604864 0.614800 0.621660 0.627592 0.637193 0.642581 0.662086 0.687121 0.694768 0.700426 0.726719 0.739545 0.769440 0.791571 0.840489 0.847280 0.871987 0.882008 0.896000 0.901995 0.910765 0.925650 0.932625 0.948699 0.952734 0.968097 0.988470 1.002765 1.018580 1.044456 1.084642 1.093267 1.107931 1.135458 1.136918 1.143610 1.164060 1.173831 1.185902 1.196110 1.222300 1.257229 1.290296 1.308685 1.342558 1.377648 1.449761 1.479033 1.497845 1.517487 22.278496 22.422632 22.497288 22.507753 22.546077 22.561795 22.569980 22.592679 22.645735 22.650740 22.666846 22.675238 22.698624 22.723054 22.756930 22.812742 31.503504 31.515058 31.551324 22.044876 22.046775 22.046715 15.953221 15.953904 15.952670 15.955452 15.953818 15.955417 15.958118 15.953659 15.953498 15.952521 15.955086 15.952749 15.956912 15.956586 15.954999 15.956288 1.797350 1.815126 1.846359 1.555018 1.614655 1.719902 1.649603 1.607796 1.678244 1.686644 1.544384 1.534554 1.538978 1.633413 1.602270 1.425379 1.486509 1.238374 1.494533 1.359867 1.313487 1.337873 1.228427 1.374575 1.279439 1.269510 1.409005 1.255675 1.179747 1.392111 1.113365 1.382825 1.194017 1.411343 1.373768 1.519559 1.148744 1.446058 1.292417 1.246573 1.169585 1.298655 1.520658 1.876700 1.713213 1.414799 1.656749 1.555789 1.446360 1.576443 1.582635 1.774481 1.392301 1.399673 1.243963 1.539167 1.294335 1.528138 1.429416 1.488987 1.233441 1.248902 1.386859 1.300280 1.261758 1.344283 1.396620 1.385567 1.302129 1.521727 1.535796 1.265002 1.258169 1.337943 1.486507 1.412399 1.486869 1.370587 1.510201 1.607351 1.518731 1.367983 1.313522 1.200183 1.156873 1.384629 1.618861 1.750792 1.489955 1.495340 1.744861 1.649194 1.871341 1.665131 1.785604 1.573306 1.949969 2.000506 1.743010 1.550288 1.596251 1.763459 1.592197 1.749289 1.692450 2.143504 1.895656 2.032419 2.216296 2.151855 1.880669 1.986143 2.598538 2.065612 2.041151 2.082156 1.950742 1.977832 2.028169 1.929407 2.134719 2.416774 2.187063 1.834838 2.068950 2.671212 2.277817 2.299015 2.691564 2.693535 2.970957 2.254802 2.389733 2.238710 2.102938 2.444909 2.132719 2.577066 2.320171 2.495587 2.046437 2.432670 2.669818 2.593547 2.689934 2.536071 2.829760 2.623913 2.926461 2.747144 2.905600 2.934779 2.814628 2.802455 2.852698 2.880320 2.977413 2.872906 2.852119 2.646632 2.758841 2.737715 2.919011 2.636979 2.843907 2.686879 2.616344 2.777797 2.799950 3.164509 2.776826 3.072664 2.952526 2.840730 2.888987 3.762508 3.673151 3.936421 57.411956 57.406749 57.410910 57.406852 57.410861 57.412831 57.403859 57.405356 57.393919 57.397442 57.395857 57.397117 57.399932 57.381453 57.386593 57.389329 80.070218 80.071402 80.067727 7.768087024485D+02 PT2527.200S 2017-11-14T11:34:26.000+01:00 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 32 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.458533 0.022631 0.009898 0.250246 0.023666 -0.529369 0.156670 0.195479 -0.516617 -0.090037 -0.412822 0.380960 -0.377827 -0.253574 -0.212922 -0.362390 -0.325993 -0.344762 -0.344043 0.230214 0.224033 0.233361 0.231377 0.322716 0.241697 0.242379 0.227352 0.227827 0.262341 0.259863 0.243311 0.242866 0.00000 -9.94815 -9.94318 -9.94163 -9.94034 -9.92908 -9.92604 -9.91891 -9.91627 -9.91596 -9.91498 -9.91286 -9.91192 -9.91172 -9.90708 -0.91214 -0.86940 -0.85389 -0.77407 -0.75269 -0.73510 -0.69892 -0.69215 -0.67835 -0.67050 -0.61321 -0.58586 -0.57564 -0.56723 -0.55403 -0.52513 -0.50106 -0.49070 -0.46782 -0.44695 -0.44159 -0.42631 -0.42538 -0.41521 -0.40002 -0.39506 -0.39108 -0.38974 -0.38234 -0.37091 -0.36270 -0.35391 -0.34398 -0.33092 -0.32667 -0.31930 -0.31430 -0.30348 -0.29229 -0.25752 -0.24780 -0.24291 -0.21135 -0.20695 -0.20481 -0.18683 -0.09970 -0.06223 -0.05608 -0.02720 -0.01367 0.04243 0.04911 0.08317 0.08622 0.09640 0.09737 0.10588 0.10826 0.11668 0.12296 0.13084 0.13584 0.14344 0.14658 0.14949 0.15356 0.16481 0.17053 0.17329 0.17762 0.19232 0.19731 0.20613 0.21368 0.21702 0.22180 0.22715 0.23878 0.24306 0.26074 0.26242 0.27009 0.27461 0.27734 0.28438 0.28755 0.29471 0.30547 0.30947 0.31951 0.32195 0.32357 0.32926 0.33782 0.34128 0.34796 0.35174 0.35730 0.36629 0.36857 0.37372 0.38083 0.38714 0.39322 0.39807 0.40210 0.40655 0.41312 0.41828 0.42320 0.43064 0.43515 0.44961 0.46015 0.46797 0.48288 0.49240 0.50444 0.51014 0.51437 0.52607 0.54858 0.56482 0.56951 0.58321 0.59182 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0.93454 0.89496 0.77749 0.15669 -0.02092 0.24004 1.17442 0.81417 0.75500 0.53295 0.91448 0.91579 0.76842 0.03013 0.07390 0.23537 1.17436 0.81399 0.74957 0.56642 0.92826 0.88083 0.81320 0.16338 0.07239 0.20976 1.17438 0.81397 0.75428 0.56541 0.89722 0.91566 0.80088 -0.01222 0.18077 0.22185 1.17443 0.81415 0.76697 0.50493 0.86681 0.91555 0.79697 0.12535 0.18444 0.19722 1.17444 0.81415 0.76766 0.50780 0.94808 0.84269 0.78782 0.18409 0.13227 0.18959 0.50973 0.25818 0.51035 0.26906 0.51498 0.24846 0.50747 0.26687 0.48987 0.18175 0.51550 0.24738 0.51464 0.24935 0.51583 0.25995 0.51562 0.25949 0.51406 0.22427 0.50891 0.22092 0.51630 0.24219 0.51612 0.24086 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 32 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.478015 -0.033206 0.001122 0.239265 0.056717 -0.523456 0.146799 0.207631 -0.496899 -0.048696 -0.413074 0.374490 -0.369657 -0.250503 -0.214639 -0.372162 -0.312197 -0.346837 -0.348589 0.232092 0.220597 0.236564 0.225661 0.328376 0.237119 0.236014 0.224221 0.224888 0.261675 0.270174 0.241504 0.243022 0.00000 -1.31939115e+00 1.65684935e-02 -2.23821581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3536 0.0421 -0.5689 3.4017 -121.3065 -100.5413 -112.0803 -3.3960 -3.7464 -0.1410 -9.9971 10.7681 -0.7709 -3.3960 -3.7464 -0.1410 -120.4117 7.0285 0.9308 -41.2999 -43.2296 -15.6210 16.2305 -1.4833 -0.5690 15.4894 -5969.3634 -1640.6967 -247.8932 -354.1558 -149.6780 -14.1555 -3.6244 1.5093 5.0499 -1324.0111 -1067.5705 -326.9266 1.4323 29.1717 13.9679 0 -780.7071339 6.601E-9 1.822E-5 -7.4326274,8.0057829,-0.5731555,-2.5248586,-2.7853488,-0.1048613 C01 [X(C16H13N3)] -1.3193912 0.0165685 -0.2238216 @ 0.000022102 0.000000921 -0.000036055 -0.000009688 0.000033813 0.000001778 0.000013755 -0.000019268 -0.000010431 0.000001018 0.000010907 0.000027835 -0.000009840 0.000015647 0.000076573 0.000015940 -0.000006256 -0.000000958 0.000009443 -0.000013934 -0.000047165 -0.000014785 -0.000002340 0.000014533 -0.000072790 0.000005975 0.000007722 0.000002476 -0.000036294 -0.000069802 -0.000014095 0.000012014 0.000000442 0.000015303 -0.000009345 0.000000785 -0.000004151 0.000011975 0.000001941 0.000013602 -0.000008085 0.000000975 0.000007690 0.000014809 -0.000005651 0.000023854 0.000016316 0.000005947 -0.000005181 -0.000004292 0.000016948 -0.000030719 -0.000012409 0.000005290 -0.000003180 0.000014316 -0.000002192 0.000014861 0.000001655 -0.000014282 -0.000008552 0.000003596 0.000003717 0.000001054 -0.000013705 0.000007939 0.000025393 0.000000069 0.000012917 -0.000009841 -0.000008503 0.000000695 0.000000262 0.000010208 0.000000546 0.000003616 -0.000003102 -0.000002724 0.000000416 0.000009211 -0.000002010 0.000002567 0.000000282 -0.000002783 0.000006755 -0.000004172 0.000004604 -0.000002148 -0.000004722 0.000001979 0.000003230 -0.000002007 -0.000001991 0.000001634 -0.000013278 0.000002877 234.1912999999999 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000206774 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26353.inp" -scrdir="/scratch/" chk=000206774-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206774 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000075 0.000018 0.003562 0.000898 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.427516e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.1814141052 216 508 216 65 65 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 32 32 32 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 0 234.1912999999999 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751170 0.000000 5.389086 5.098854 0.000000 2.291014 2.903862 6.639427 0.000000 1.409020 2.427805 5.296146 1.402340 0.000000 3.708236 2.587723 7.212534 1.508908 2.505097 0.000000 2.297647 4.300323 7.445583 1.440376 2.292194 2.713160 0.000000 1.398211 4.675985 6.758903 2.319405 2.282319 3.815702 1.447167 0.000000 4.135718 1.492659 6.563436 2.483497 2.768911 1.556005 3.863033 4.655826 0.000000 2.595310 1.324664 4.362067 2.509380 1.467419 2.904247 3.698356 3.716477 2.412437 0.000000 3.633375 5.524479 8.851501 2.636365 3.700930 3.475763 1.422661 2.473028 4.823647 5.067811 0.000000 3.159312 2.415443 2.866529 3.861204 2.586365 4.369757 4.856975 4.505326 3.789864 1.495801 6.269425 0.000000 2.549347 6.074196 7.640628 3.670964 3.668759 5.129604 2.502988 1.412705 6.038504 5.065939 2.889208 5.689971 0.000000 4.181838 6.726540 9.526204 3.842951 4.655256 4.851481 2.435896 2.804195 6.144261 6.102680 1.406042 7.147753 2.474378 0.000000 3.763273 6.956064 8.992257 4.240916 4.641458 5.528585 2.832236 2.411619 6.653199 6.100936 2.469182 6.902995 1.408787 1.429072 0.000000 3.150855 3.669796 2.451464 4.404452 3.095634 5.177396 5.103260 4.465185 4.931572 2.555862 6.482065 1.420686 5.434691 7.164186 6.718900 0.000000 4.436097 2.891068 2.451375 5.022621 3.820593 5.300452 6.110523 5.793064 4.354168 2.525871 7.516408 1.418894 6.961184 8.431846 8.191849 2.427406 0.000000 4.409585 4.816676 1.365726 5.814710 4.486339 6.554805 6.472478 5.714516 6.185735 3.835501 7.841107 2.444247 6.532676 8.438687 7.867719 1.413893 2.764390 0.000000 5.362578 4.275609 1.370209 6.273615 4.990250 6.645651 7.257625 6.757866 5.752382 3.813646 8.677868 2.441289 7.795067 9.492060 9.104566 2.765057 1.409905 2.327691 0.000000 4.216836 2.977152 7.349476 2.163859 3.040882 1.110084 3.233895 4.325529 2.201178 3.305430 3.879210 4.628495 5.603051 5.236379 5.957895 5.293401 5.597589 6.637328 6.870456 0.000000 4.439282 3.503641 8.261960 2.178781 3.390003 1.105759 2.971594 4.271816 2.185450 3.913499 3.316113 5.402293 5.450171 4.707411 5.603645 6.232713 6.277037 7.617293 7.649014 1.778336 0.000000 5.195652 2.101996 7.126494 3.444451 3.805082 2.200810 4.803012 5.695754 1.103547 3.273503 5.629860 4.501989 7.075579 6.999955 7.620431 5.679014 4.872558 6.856531 6.230973 2.475376 2.588349 0.000000 4.301626 2.100368 6.929252 2.831201 3.095950 2.187431 4.028298 4.761341 1.112989 2.873862 4.927955 4.202000 6.070538 6.178767 6.661536 5.413918 4.629230 6.634247 6.034380 3.100035 2.439257 1.782864 0.000000 1.018184 4.202605 4.782071 3.266996 2.161862 4.619030 3.282757 2.158504 4.840360 2.934083 4.563313 3.013886 2.917876 4.942359 4.281050 2.747309 4.190990 3.804091 4.903263 5.108944 5.393543 5.889960 4.959674 0.000000 4.490807 5.709237 9.510899 2.983695 4.269797 3.335738 2.193198 3.474467 4.768421 5.492571 1.095619 6.814037 3.984783 2.177779 3.463220 7.158064 8.004470 8.551139 9.239304 3.646550 2.886446 5.405456 4.897821 5.470199 0.000000 2.892780 6.616400 7.436479 4.512435 4.218460 6.011113 3.501455 2.195513 6.776150 5.487086 3.984714 5.849267 1.095532 3.469633 2.183898 5.409288 7.063940 6.325856 7.729900 6.482159 6.419661 7.841484 6.786987 2.874407 5.080262 0.000000 5.276550 7.673425 10.614108 4.779968 5.698724 5.616898 3.432413 3.899344 6.969417 7.128547 2.169856 8.215792 3.453626 1.095465 2.182469 8.240015 9.495844 9.515758 10.574918 5.945446 5.312139 7.750857 6.983460 6.032655 2.507250 4.357954 0.000000 4.693271 8.021980 9.765653 5.334899 5.678264 6.619516 3.927621 3.409661 7.741889 7.125030 3.450496 7.840721 2.168116 2.184486 1.095637 7.555532 9.120465 8.618055 9.960942 7.031949 6.659868 8.712472 7.719057 5.072604 4.353572 2.509125 2.496266 0.000000 2.663447 4.016976 3.423525 4.026352 2.851666 4.965735 4.503761 3.804716 5.057796 2.807850 5.807670 2.197195 4.684602 6.396292 5.922649 1.095149 3.434844 2.174622 3.858125 5.001053 5.994287 5.861621 5.602813 2.363795 6.531717 4.681582 7.451556 6.732265 0.000000 4.922447 2.607778 3.436445 5.127985 4.101964 5.161859 6.330581 6.200910 3.961797 2.724094 7.689888 2.173309 7.439293 8.701960 8.592607 3.421582 1.093504 3.857596 2.189427 5.540892 6.042827 4.344661 4.111599 4.819457 8.068921 7.642117 9.733973 9.561698 4.348597 0.000000 4.890287 5.785811 2.089222 6.466711 5.180898 7.310233 6.956932 6.080285 7.099238 4.735637 8.262415 3.444659 6.718053 8.725860 8.043112 2.185602 3.860058 1.096184 3.304674 7.325037 8.369726 7.790300 7.581323 4.215033 9.029998 6.389482 9.780910 8.697882 2.512854 4.952961 0.000000 6.371537 4.969428 2.091235 7.196614 5.950954 7.459581 8.230311 7.764378 6.416743 4.706017 9.647108 3.442093 8.804788 10.488116 10.114250 3.860220 2.183490 3.302441 1.095676 7.705849 8.424944 6.788484 6.624482 5.907105 10.174871 8.726476 11.567961 10.969908 4.952568 2.540999 4.172578 0.000000 C16H13N3 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 0 234.1912999999999 AuxInfo=1/0/N:14,15,11,13,16,17,6,18,19,9,12,7,4,8,10,5,3,2,1/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:32NN2N2C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s1s7;s2s6;s2s5;s7;s10;s8;s11;s13s14;s12;s12;s3s16;s3s17;s6;s6;s9;s9;s1;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7763735 0.2313464 0.1835923 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= 9870 NPrTT= 51159 LenC2= 8820 LenP2D= 29135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -780.488377316371 -780.564326667446 -0.075949351075 -780.627802836129 -0.063476168683 -780.200806774532 0.426996061597 -780.663595767237 -0.462788992705 -780.704235389309 -0.040639622072 -780.706692910670 -0.002457521361 -780.706989744520 -0.000296833850 -780.707003102643 -0.000013358123 -780.707006291731 -0.000003189089 -780.707137232402 -0.000130940670 -780.707137492972 -0.000000260571 -780.707137376259 0.000000116714 -780.707137630844 -0.000000254585 -780.707137641713 -0.000000010870 -780.707137642230 -0.000000000516 -780.707137642313 -0.000000000084 -780.707137642295 0.000000000018 -780.707137642 18 7.768086817898e+02 -4.368181160821e+03 1.533483927284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.91D-15 1.01D-09 XBig12= 8.05D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.91D-15 1.01D-09 XBig12= 2.18D+02 2.82D+00. 96 vectors produced by pass 2 Test12= 9.91D-15 1.01D-09 XBig12= 1.02D+00 7.83D-02. 96 vectors produced by pass 3 Test12= 9.91D-15 1.01D-09 XBig12= 9.98D-04 2.87D-03. 76 vectors produced by pass 4 Test12= 9.91D-15 1.01D-09 XBig12= 2.09D-07 5.88D-05. 14 vectors produced by pass 5 Test12= 9.91D-15 1.01D-09 XBig12= 1.48D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 9.91D-15 1.01D-09 XBig12= 2.39D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.440 -11.606 210.614 11.260 -3.473 97.094 563.159 -36.937 467.479 38.258 -12.555 170.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2368.900S 2017-11-14T11:44:27.000+01:00 -14.05507 -14.00401 -13.99924 -9.96327 -9.95159 -9.94815 -9.94318 -9.94163 -9.94034 -9.92908 -9.92604 -9.91891 -9.91627 -9.91596 -9.91498 -9.91286 -9.91192 -9.91172 -9.90708 -0.91214 -0.86940 -0.85389 -0.77407 -0.75269 -0.73510 -0.69892 -0.69215 -0.67835 -0.67050 -0.61321 -0.58586 -0.57564 -0.56723 -0.55403 -0.52513 -0.50106 -0.49070 -0.46782 -0.44695 -0.44159 -0.42631 -0.42538 -0.41521 -0.40002 -0.39506 -0.39108 -0.38974 -0.38234 -0.37091 -0.36270 -0.35391 -0.34398 -0.33092 -0.32667 -0.31930 -0.31430 -0.30348 -0.29229 -0.25752 -0.24780 -0.24291 -0.21135 -0.20695 -0.20481 -0.18683 -0.09970 -0.06223 -0.05608 -0.02720 -0.01367 0.04243 0.04911 0.08317 0.08622 0.09640 0.09737 0.10587 0.10826 0.11668 0.12296 0.13084 0.13584 0.14344 0.14658 0.14949 0.15356 0.16481 0.17053 0.17329 0.17762 0.19232 0.19731 0.20613 0.21368 0.21702 0.22180 0.22715 0.23878 0.24306 0.26074 0.26242 0.27009 0.27461 0.27734 0.28438 0.28755 0.29471 0.30547 0.30947 0.31951 0.32195 0.32357 0.32926 0.33782 0.34128 0.34796 0.35174 0.35730 0.36629 0.36857 0.37372 0.38083 0.38714 0.39322 0.39807 0.40210 0.40655 0.41312 0.41828 0.42320 0.43064 0.43515 0.44961 0.46015 0.46797 0.48288 0.49240 0.50444 0.51014 0.51437 0.52607 0.54858 0.56482 0.56951 0.58321 0.59182 0.59949 0.60486 0.61480 0.62166 0.62759 0.63719 0.64258 0.66208 0.68712 0.69477 0.70043 0.72672 0.73954 0.76944 0.79157 0.84049 0.84728 0.87199 0.88201 0.89600 0.90199 0.91076 0.92565 0.93263 0.94870 0.95273 0.96810 0.98847 1.00277 1.01858 1.04445 1.08464 1.09327 1.10793 1.13546 1.13692 1.14361 1.16406 1.17383 1.18590 1.19611 1.22230 1.25723 1.29030 1.30868 1.34256 1.37765 1.44976 1.47903 1.49785 1.51749 22.27850 22.42263 22.49729 22.50775 22.54608 22.56179 22.56998 22.59268 22.64573 22.65074 22.66685 22.67524 22.69862 22.72305 22.75693 22.81274 31.50350 31.51506 31.55132 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 32 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.478015 -0.033209 0.001126 0.239262 0.056717 -0.523452 0.146789 0.207642 -0.496898 -0.048691 -0.413070 0.374475 -0.369659 -0.250502 -0.214639 -0.372152 -0.312192 -0.346838 -0.348592 0.232088 0.220596 0.236563 0.225661 0.328376 0.237119 0.236015 0.224221 0.224888 0.261674 0.270173 0.241503 0.243022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N C C C C C C C C C C C C C C C C -0.149639 -0.033209 0.001126 0.239262 0.056717 -0.070768 0.146789 0.207642 -0.034674 -0.048691 -0.175951 0.374475 -0.133644 -0.026281 0.010249 -0.110478 -0.042019 -0.105335 -0.105571 0.00000 1.31879897e+00 -2.09571268e-02 -2.26908995e-01 2.96440245e+02 -1.16060508e+01 2.10613886e+02 1.12601277e+01 -3.47290985e+00 9.70940518e+01 -0.0004 -0.0003 0.0006 3.5816 6.9596 8.0947 47.4072 63.1662 73.1515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3889 63.1658 73.1509 104.0099 147.8175 186.0570 206.8448 252.6112 267.7860 274.4032 318.7584 337.6534 372.1915 421.9621 434.7549 494.1580 519.8191 538.2693 553.6005 570.9672 579.8364 605.9614 627.0415 661.8310 666.2406 715.7614 724.8335 752.7009 756.3356 763.5465 800.5457 831.6871 842.1361 854.0098 880.3334 897.0255 926.1499 937.4030 957.5853 975.6096 975.8226 981.2701 990.8206 1006.6371 1019.5578 1037.8223 1060.9880 1084.8873 1109.8380 1141.6761 1163.2615 1170.0019 1215.7018 1216.8457 1226.5370 1246.9666 1279.8850 1296.3319 1303.8004 1319.3687 1331.6180 1332.3607 1372.6565 1400.4897 1411.2101 1436.5364 1444.1834 1456.9562 1460.4884 1470.9809 1489.3545 1523.3210 1547.3856 1567.2033 1581.6504 1585.6204 1629.1166 2944.1649 2964.0880 3038.5234 3057.2909 3126.9124 3126.9871 3134.4494 3137.2937 3148.0024 3153.1599 3164.9213 3174.4602 3599.8890 4.4364 5.0296 4.7227 4.3126 4.1412 3.5649 3.4301 4.8257 4.2552 5.2300 3.4995 5.1986 2.5424 4.0147 3.5721 4.1746 4.2573 1.5178 3.6970 3.7653 2.7986 6.2205 5.3916 6.6194 5.4693 3.3243 3.9644 1.5654 3.2325 3.0719 5.0778 2.9132 1.5774 1.4761 5.3850 1.2738 2.5378 1.3771 5.0452 1.3316 1.4567 1.5429 3.7632 2.3835 2.7802 2.3458 2.0783 1.6041 2.1909 2.1844 1.1850 1.1306 1.3666 1.2879 1.5354 2.0127 2.9136 4.7442 1.3513 2.3565 1.4219 1.7760 2.3672 1.9619 3.3016 3.4157 1.1526 1.5606 1.7255 2.8413 3.4014 6.5413 7.2230 7.9346 6.1924 5.7626 7.3366 1.0699 1.0647 1.0946 1.0933 1.0851 1.0878 1.0891 1.0900 1.0955 1.0965 1.1002 1.0961 1.0807 0.0059 0.0118 0.0149 0.0275 0.0533 0.0727 0.0865 0.1814 0.1798 0.2320 0.2095 0.3492 0.2075 0.4212 0.3978 0.6006 0.6778 0.2591 0.6676 0.7232 0.5544 1.3458 1.2490 1.7083 1.4304 1.0034 1.2272 0.5226 1.0895 1.0552 1.9173 1.1873 0.6591 0.6343 2.4588 0.6039 1.2825 0.7130 2.7257 0.7467 0.8173 0.8753 2.1767 1.4230 1.7027 1.4886 1.3784 1.1124 1.5900 1.6775 0.9447 0.9119 1.1900 1.1235 1.3609 1.8439 2.8121 4.6973 1.3534 2.4169 1.4855 1.8575 2.6279 2.2672 3.8739 4.1530 1.4163 1.9518 2.1685 3.6222 4.4453 8.9433 10.1897 11.4822 9.1270 8.5363 11.4723 5.4641 5.5115 5.9542 6.0209 6.2509 6.2670 6.3044 6.3209 6.3962 6.4231 6.4930 6.5080 8.2512 0.3733 0.1997 0.3792 0.4166 0.4778 2.0447 1.4711 8.8834 7.4678 1.0945 3.5222 2.2467 0.5439 1.1332 10.6739 8.3804 11.3200 67.9026 18.2178 1.6771 9.3819 16.5268 2.4035 5.0578 12.7850 5.7853 35.5987 84.8277 1.6927 12.5531 3.6873 2.9519 40.7980 0.1158 2.7691 2.6126 2.3945 2.3711 3.0100 0.5830 2.7763 0.4093 16.8278 4.5996 2.5226 3.2997 11.9229 0.5754 5.4477 11.2322 8.8759 1.8420 5.6975 4.0500 24.8927 9.7727 49.5039 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