Gaussian 09 GINC-KIMIK2022 CBGUSER 000246503 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19606.inp" -scrdir="/scratch/" chk=000246503.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 000246503 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 16 16 14 14 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 10 11 6 10 21 5 9 25 11 26 7 17 18 8 19 20 22 23 24 12 13 11 14 27 15 28 16 29 16 30 31 1.2209 1.2188 1.4838 1.3723 1.0222 1.4106 1.4534 1.0421 1.3858 1.0297 1.536 1.1182 1.1137 1.5247 1.1097 1.1094 1.0963 1.0974 1.096 1.4091 1.4047 1.553 1.395 1.0879 1.3973 1.0874 1.3995 1.0899 1.3977 1.09 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 5 9 4 4 11 3 3 3 7 7 17 6 6 6 8 8 19 7 7 7 22 22 23 4 4 12 1 1 3 2 2 5 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 10 21 21 9 25 25 11 26 26 7 17 18 17 18 18 8 19 20 19 20 20 22 23 24 23 24 24 12 13 13 3 11 11 5 10 10 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 121.4493 117.316 120.837 115.5974 109.4695 111.3123 123.1753 114.1577 122.5648 111.5365 109.0721 108.2808 110.0673 110.8598 106.887 113.0133 108.5105 109.9537 109.6885 109.9921 105.3906 111.9067 110.9906 112.0689 107.1624 107.5432 106.8909 117.3383 121.9815 120.3672 125.0496 121.5399 113.3792 123.6775 123.1586 113.1104 119.4109 120.6986 119.8894 119.325 121.0322 119.6425 120.5016 119.6113 119.8863 120.6262 119.47 119.9038 119.7642 120.0769 120.1588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 21 21 21 6 6 21 21 9 9 25 25 5 5 25 25 4 4 26 26 3 3 3 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 13 13 4 4 12 12 1 1 3 3 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 10 10 10 10 5 5 5 5 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 17 18 7 17 18 1 11 1 11 11 26 11 26 12 13 12 13 2 10 2 10 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 14 27 14 27 15 28 15 28 2 5 2 5 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 114.2916 -7.4942 -123.4645 -58.5264 179.6878 63.7175 4.7655 -177.2489 177.3324 -4.682 -86.142 90.2639 40.4995 -143.0946 155.187 -31.2199 29.4824 -156.9244 -3.6346 178.954 -179.7431 2.8455 72.4778 -165.6374 -50.8469 -166.3138 -44.429 70.3615 -48.2695 73.6152 -171.5942 56.3242 175.99 -64.5801 -64.8963 54.7696 174.1995 179.6276 -60.7065 58.7233 172.8512 -6.7664 -0.8507 179.5317 -172.9226 6.8584 0.4804 -179.7387 179.9931 -2.5801 1.928 179.3548 0.7038 -179.6189 -179.6754 0.0018 0.0407 179.9833 -179.7433 0.1992 -0.1902 179.7063 -179.8666 0.0299 -0.1874 179.9162 179.8703 -0.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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= 8001 NPrTT= 40851 LenC2= 6868 LenP2D= 22256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.18D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00142 0.00310 0.00366 0.00736 0.00883 0.00950 0.01285 0.01658 0.01865 0.01993 0.02003 0.02061 0.02087 0.02107 0.02114 0.02122 0.02131 0.02174 0.02579 0.03485 0.03718 0.04183 0.04752 0.04825 0.05354 0.05530 0.05581 0.08503 0.09490 0.12311 0.12748 0.14128 0.14681 0.15695 0.15828 0.15998 0.15999 0.16007 0.16010 0.16026 0.16034 0.16067 0.21647 0.21912 0.21997 0.22011 0.22110 0.22145 0.22722 0.23504 0.24930 0.25030 0.25217 0.25592 0.26670 0.28586 0.29123 0.30347 0.31983 0.32314 0.32629 0.32689 0.34001 0.34110 0.34200 0.34454 0.34816 0.34836 0.35059 0.35106 0.35186 0.37385 0.40956 0.41415 0.41758 0.42601 0.43311 0.43917 0.45012 0.45804 0.45954 0.46995 0.48709 0.51394 0.83150 0.94416 RFO step: Lambda=-3.01153230D-08. 1 2 3 0.00179134 0.00000219 0.00000000 0.00000096 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.41089 2.41409 2.77908 2.58102 1.94035 2.64037 2.67877 1.93916 2.58797 1.94202 2.92595 2.08631 2.09296 2.91769 2.09363 2.09087 2.09143 2.08748 2.08998 2.68827 2.68367 2.89786 2.66096 2.07251 2.66908 2.06874 2.67687 2.07076 2.67009 2.07096 2.06870 2.15342 2.11330 2.01587 2.10211 1.94613 2.07583 2.10954 2.08436 2.06112 1.97403 1.86302 1.89632 1.92213 1.91580 1.89013 1.98329 1.87738 1.89870 1.91400 1.92205 1.86419 1.94095 1.93607 1.94709 1.87888 1.88604 1.87178 2.06035 2.13296 2.08892 2.20816 2.11820 1.95676 2.17114 2.16586 1.94591 2.09311 2.09108 2.09896 2.08790 2.10218 2.09274 2.10666 2.08150 2.09500 2.11091 2.07834 2.09388 2.07879 2.10167 2.10272 1.84777 -0.26878 -2.30359 -1.25539 2.91125 0.87644 0.02008 -3.13356 3.12521 -0.02843 -2.32803 1.07114 0.23042 -2.65360 3.08245 -0.10626 0.56623 -2.62249 0.09869 -3.01867 2.98604 -0.13132 1.09705 -3.06403 -1.05083 -3.10332 -0.98120 1.03200 -1.02385 1.09827 3.11147 1.00941 3.09992 -1.09764 -1.09217 0.99834 3.08397 -3.13875 -1.04824 1.03739 3.09980 -0.03351 0.00410 -3.12921 -3.08811 0.08296 0.00561 -3.10650 -3.07619 0.04126 0.07674 -3.08899 -0.01196 3.13574 3.12131 -0.01417 -0.00767 -3.13854 3.10460 -0.02626 0.00992 -3.13517 -3.13783 0.00027 -0.00004 -3.13813 3.13073 -0.00736 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -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 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 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 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00004 0.00004 -0.00005 0.00001 -0.00018 -0.00027 -0.00009 -0.00007 0.00001 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00009 0.00011 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00045 0.00033 0.00053 0.00012 0.00019 -0.00012 -0.00003 -0.00002 -0.00003 0.00007 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00005 -0.00006 -0.00003 0.00011 -0.00004 -0.00006 0.00005 -0.00003 -0.00002 0.00016 0.00005 -0.00021 0.00003 0.00002 -0.00005 0.00001 0.00010 -0.00011 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00138 0.00133 0.00139 0.00061 0.00056 0.00062 -0.00048 -0.00042 0.00025 0.00031 -0.00180 -0.00262 0.00049 -0.00032 -0.00011 0.00004 -0.00251 -0.00236 -0.00039 -0.00031 0.00047 0.00055 0.00023 0.00022 0.00022 0.00023 0.00022 0.00022 0.00027 0.00026 0.00026 0.00081 0.00087 0.00087 0.00078 0.00084 0.00084 0.00080 0.00086 0.00086 -0.00002 -0.00009 -0.00017 -0.00024 -0.00002 0.00003 0.00014 0.00019 -0.00030 -0.00038 -0.00035 -0.00043 0.00006 0.00004 0.00013 0.00011 0.00000 -0.00001 -0.00004 -0.00005 0.00008 0.00002 0.00010 0.00004 -0.00011 -0.00005 -0.00010 -0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00008 -0.00013 -0.00001 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00017 0.00014 0.00004 -0.00008 0.00001 0.00006 0.00003 0.00000 0.00005 -0.00004 -0.00007 0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00003 -0.00007 0.00002 0.00005 -0.00014 -0.00002 0.00016 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00134 -0.00131 -0.00137 -0.00082 -0.00079 -0.00085 0.00031 0.00034 -0.00019 -0.00016 0.00007 0.00010 0.00065 0.00068 -0.00007 -0.00030 -0.00073 -0.00097 0.00009 0.00010 0.00006 0.00006 0.00024 0.00020 0.00020 0.00023 0.00019 0.00019 0.00020 0.00016 0.00016 0.00006 0.00004 0.00005 0.00013 0.00010 0.00011 0.00010 0.00007 0.00008 -0.00022 -0.00023 0.00001 0.00000 0.00014 0.00016 -0.00010 -0.00008 0.00009 0.00008 0.00006 0.00005 0.00011 -0.00003 0.00013 -0.00001 0.00006 0.00006 0.00005 0.00005 -0.00015 -0.00010 -0.00001 0.00004 0.00006 0.00001 0.00006 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00026 -0.00040 -0.00010 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00008 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00061 0.00046 0.00057 0.00004 0.00020 -0.00006 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00006 -0.00001 -0.00006 0.00006 0.00002 0.00003 -0.00002 -0.00004 0.00010 -0.00002 -0.00009 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00014 -0.00016 0.00003 -0.00005 0.00002 0.00004 -0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00004 0.00002 0.00002 -0.00021 -0.00023 -0.00023 -0.00017 -0.00009 0.00007 0.00015 -0.00173 -0.00252 0.00115 0.00036 -0.00018 -0.00026 -0.00324 -0.00332 -0.00029 -0.00021 0.00052 0.00061 0.00047 0.00042 0.00042 0.00046 0.00041 0.00041 0.00047 0.00042 0.00042 0.00087 0.00091 0.00092 0.00090 0.00094 0.00096 0.00090 0.00094 0.00095 -0.00024 -0.00033 -0.00016 -0.00025 0.00012 0.00018 0.00004 0.00010 -0.00021 -0.00030 -0.00029 -0.00038 0.00017 0.00001 0.00026 0.00010 0.00006 0.00005 0.00000 -0.00001 -0.00007 -0.00008 0.00009 0.00008 -0.00005 -0.00004 -0.00004 -0.00003 2.41092 2.41407 2.77911 2.58100 1.94034 2.64011 2.67836 1.93906 2.58793 1.94202 2.92592 2.08631 2.09295 2.91769 2.09364 2.09085 2.09142 2.08748 2.08999 2.68831 2.68375 2.89785 2.66094 2.07252 2.66906 2.06874 2.67686 2.07076 2.67010 2.07096 2.06869 2.15340 2.11334 2.01586 2.10272 1.94659 2.07639 2.10958 2.08455 2.06106 1.97403 1.86299 1.89633 1.92217 1.91577 1.89013 1.98324 1.87739 1.89872 1.91399 1.92210 1.86418 1.94088 1.93613 1.94712 1.87891 1.88602 1.87174 2.06044 2.13295 2.08883 2.20815 2.11818 1.95679 2.17116 2.16589 1.94587 2.09316 2.09110 2.09890 2.08792 2.10231 2.09258 2.10670 2.08145 2.09502 2.11095 2.07831 2.09387 2.07874 2.10171 2.10273 1.84781 -0.26876 -2.30357 -1.25560 2.91101 0.87621 0.01991 -3.13365 3.12527 -0.02828 -2.32977 1.06862 0.23157 -2.65324 3.08227 -0.10653 0.56299 -2.62581 0.09840 -3.01888 2.98657 -0.13071 1.09752 -3.06360 -1.05041 -3.10286 -0.98079 1.03241 -1.02338 1.09868 3.11188 1.01028 3.10083 -1.09671 -1.09127 0.99929 3.08493 -3.13785 -1.04730 1.03834 3.09957 -0.03384 0.00394 -3.12946 -3.08799 0.08314 0.00565 -3.10640 -3.07640 0.04096 0.07645 -3.08937 -0.01179 3.13575 3.12158 -0.01406 -0.00761 -3.13848 3.10461 -0.02626 0.00985 -3.13525 -3.13774 0.00035 -0.00008 -3.13817 3.13069 -0.00739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.005482 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138850e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 10 11 6 10 21 5 9 25 11 26 7 17 18 8 19 20 22 23 24 12 13 11 14 27 15 28 16 29 16 30 31 1.2758 1.2775 1.4706 1.3658 1.0268 1.3972 1.4175 1.0262 1.3695 1.0277 1.5483 1.104 1.1075 1.544 1.1079 1.1064 1.1067 1.1046 1.106 1.4226 1.4201 1.5335 1.4081 1.0967 1.4124 1.0947 1.4165 1.0958 1.413 1.0959 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 5 5 9 4 4 11 3 3 3 7 7 17 6 6 6 8 8 19 7 7 7 22 22 23 4 4 12 1 1 3 2 2 5 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 10 21 21 9 25 25 11 26 26 7 17 18 17 18 18 8 19 20 19 20 20 22 23 24 23 24 24 12 13 13 3 11 11 5 10 10 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 123.3821 121.0834 115.501 120.4418 111.5049 118.9361 120.8675 119.4249 118.0934 113.1034 106.7429 108.651 110.1302 109.7672 108.2963 113.634 107.5657 108.7877 109.6643 110.1252 106.8105 111.2081 110.9287 111.5603 107.6518 108.0621 107.245 118.0491 122.2098 119.6864 126.5182 121.3641 112.114 124.3971 124.0948 111.4926 119.9266 119.8099 120.2617 119.6278 120.4458 119.9049 120.703 119.2612 120.0348 120.9461 119.0804 119.9707 119.106 120.4166 120.4772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 21 21 21 6 6 21 21 9 9 25 25 5 5 25 25 4 4 26 26 3 3 3 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 13 13 4 4 12 12 1 1 3 3 9 9 27 27 9 9 28 28 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 3 3 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 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 5 5 5 5 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 17 18 7 17 18 1 11 1 11 11 26 11 26 12 13 12 13 2 10 2 10 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 14 27 14 27 15 28 15 28 2 5 2 5 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 105.8694 -15.4 -131.9859 -71.9285 166.8021 50.2163 1.1505 -179.5397 179.0611 -1.6291 -133.3866 61.3717 13.2019 -152.0398 176.6113 -6.0885 32.4423 -150.2575 5.6547 -172.9571 171.0877 -7.5241 62.8562 -175.5558 -60.2078 -177.8069 -56.2189 59.1291 -58.6621 62.926 178.2739 57.8348 177.6124 -62.8899 -62.5767 57.2009 176.6986 -179.8373 -60.0597 59.438 177.6056 -1.9202 0.235 -179.2908 -176.9356 4.7532 0.3217 -177.9895 -176.2528 2.3641 4.3968 -176.9863 -0.6855 179.6647 178.8382 -0.8117 -0.4397 -179.8249 177.8807 -1.5045 0.5684 -179.6318 -179.7844 0.0153 -0.002 -179.8017 179.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523843 0.000000 2.301778 2.774808 0.000000 4.152400 2.839250 4.896517 0.000000 2.746096 2.297646 3.660521 1.410567 0.000000 2.861583 4.255830 1.483848 6.258683 4.940911 0.000000 3.922909 4.969466 2.496847 7.099372 5.838951 1.535951 0.000000 5.087477 5.185861 3.142162 7.688292 6.568880 2.552464 1.524733 0.000000 4.936047 3.473354 5.593954 1.453425 2.423563 6.961533 7.982413 8.498634 0.000000 1.220932 2.442961 1.372272 3.803167 2.453933 2.491933 3.525010 4.399387 4.582096 0.000000 2.426164 1.218826 2.446708 2.459558 1.385796 3.856434 4.731485 5.301970 3.268201 1.553024 0.000000 6.268284 4.234674 6.679788 2.445213 3.663289 8.106585 9.052400 9.409156 1.409094 5.793294 4.356018 0.000000 4.803367 4.098141 5.681502 2.499625 2.885092 6.907546 8.121551 8.743733 1.404660 4.649167 3.671652 2.441279 0.000000 7.264137 5.339841 7.672856 3.726043 4.827103 9.063130 10.116656 10.443433 2.421154 6.829730 5.476857 1.394961 2.804287 0.000000 6.057164 5.230354 6.826873 3.762667 4.272370 8.016092 9.298520 9.850534 2.418283 5.897995 4.953272 2.801382 1.397308 2.419521 0.000000 7.179813 5.768063 7.741882 4.244684 5.076905 9.027480 10.232154 10.648785 2.797369 6.879601 5.729937 2.426146 2.428127 1.399475 1.397676 0.000000 2.423670 4.777161 2.129939 6.336491 4.945350 1.118240 2.188213 3.502289 7.051547 2.571853 4.107725 8.303894 6.866357 9.245298 7.989642 9.110959 0.000000 3.626378 4.734640 2.116369 6.875509 5.604018 1.113749 2.194961 2.739012 7.393883 3.217542 4.467187 8.499918 7.214604 9.335446 8.189991 9.200227 1.792892 0.000000 4.498377 6.018870 3.427257 8.012989 6.700269 2.161707 1.109748 2.167139 8.897474 4.344967 5.679233 10.024728 8.946075 11.072463 10.113344 11.117363 2.407035 2.606386 0.000000 3.748051 4.790158 2.687560 6.698969 5.478852 2.180149 1.109440 2.170795 7.738827 3.403329 4.492610 8.796295 8.013699 9.955178 9.275886 10.175166 2.595470 3.107959 1.765196 0.000000 3.204422 2.418109 1.022156 4.983063 3.936434 2.153752 2.800920 2.928242 5.629066 2.089486 2.573154 6.550112 5.866476 7.538907 6.955238 7.722161 3.039056 2.528448 3.849210 3.013179 0.000000 5.568865 5.673133 3.543978 8.260132 7.133082 2.803728 2.184972 1.096332 8.925885 4.889092 5.825721 9.830388 9.050326 10.763789 10.059152 10.872534 3.759512 2.533982 2.559264 3.097236 3.308118 0.000000 5.935735 6.025965 4.129237 8.482903 7.395141 3.504312 2.174384 1.097426 9.380518 5.304250 6.169150 10.257329 9.705112 11.341797 10.846683 11.616463 4.331090 3.751852 2.481617 2.523563 3.909365 1.765315 0.000000 5.031567 4.420094 2.908368 7.050793 6.058383 2.869464 2.186720 1.095993 7.841723 4.136356 4.742317 8.644302 8.206861 9.687304 9.299284 9.989473 3.921456 3.113531 3.094028 2.526287 2.373931 1.768478 1.761953 0.000000 4.657381 2.614227 5.013294 1.042148 2.013877 6.433116 7.103551 7.530465 2.073534 4.101761 2.628494 2.557459 3.335751 3.942909 4.482802 4.729009 6.658671 7.073259 8.082462 6.646890 4.918113 8.154867 8.254645 6.788149 0.000000 2.413608 3.222604 3.963139 2.058844 1.029706 5.037596 5.985626 6.916945 2.943362 2.611090 2.125290 4.277438 3.075567 5.344529 4.451895 5.421498 4.810177 5.744247 6.722271 5.603865 4.461556 7.482960 7.733940 6.549501 2.841466 0.000000 6.679009 4.305165 6.938075 2.659065 3.977847 8.401584 9.192772 9.462085 2.175868 6.113893 4.592611 1.087931 3.430002 2.154542 3.889291 3.409864 8.675168 8.862881 10.204447 8.850531 6.712378 9.957986 10.231905 8.628284 2.353688 4.690211 0.000000 3.983343 4.072299 5.128898 2.754551 2.611739 6.221626 7.499044 8.259015 2.174958 4.028784 3.376057 3.432428 1.087427 3.891649 2.153598 3.408899 6.050966 6.539791 8.241045 7.422435 5.483728 8.551815 9.233939 7.841234 3.706373 2.519017 4.337976 0.000000 8.280375 6.109465 8.571129 4.594342 5.777425 9.988794 10.988688 11.225114 3.409378 7.786495 6.377392 2.153205 3.894193 1.089907 3.407153 2.160203 10.228747 10.249072 11.975230 10.813482 8.354945 11.546111 12.095123 10.411677 4.639460 6.343941 2.475648 4.981541 0.000000 6.319070 5.937921 7.184475 4.646666 4.938187 8.241868 9.615550 10.225886 3.405448 6.285566 5.562533 3.891398 2.153890 3.407668 1.090022 2.158869 8.129443 8.324325 10.354505 9.677804 7.398327 10.352701 11.256941 9.760899 5.442242 4.966945 4.979299 2.471395 4.307639 0.000000 8.145194 6.763536 8.677761 5.331583 6.143083 9.928163 11.174089 11.560178 3.884940 7.860951 6.758108 3.410086 3.412509 2.160302 2.159555 1.087572 10.008931 10.026459 12.045786 11.168379 8.644574 11.723149 12.547134 10.904779 5.797655 6.455628 4.305070 4.303840 2.487606 2.487501 0.000000 1.4547285 0.1865823 0.1822811 -10.01706 -10.01290 -9.94652 -9.94028 -9.90571 -9.90336 -9.90311 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13242 0.85928 0.96924 0.83434 1.29541 1.05771 1.06338 0.44112 0.26544 0.31523 1.13243 0.85926 0.97052 0.83528 1.29756 1.05796 1.05808 0.43508 0.25992 0.30951 1.15916 0.83117 0.82612 0.70713 0.96136 1.05909 1.08900 0.10257 0.26885 0.34744 1.15939 0.83084 0.83978 0.81908 0.93414 1.13275 0.95128 0.20583 0.33067 0.13924 1.15916 0.83117 0.82596 0.71818 0.90670 1.07141 1.11384 0.12180 0.27293 0.35549 1.17433 0.81428 0.73162 0.63400 0.79328 0.93672 0.89763 0.05479 0.19447 0.11728 1.17429 0.81430 0.72694 0.59862 0.89605 0.88656 0.88141 0.13087 0.12761 0.11570 1.17422 0.81439 0.72662 0.67066 0.91509 0.89321 0.91480 0.21635 0.16946 0.19479 1.17444 0.81402 0.77219 0.32551 0.84050 0.80349 0.91814 0.04712 0.00627 -0.14730 1.17447 0.81413 0.79310 0.24126 0.88325 0.82795 0.81141 0.10698 0.09642 0.13204 1.17450 0.81404 0.79535 0.24307 0.88297 0.81998 0.81049 0.13542 0.09323 0.14035 1.17431 0.81413 0.74840 0.53385 0.85493 0.85576 0.93541 0.15517 0.17022 0.18311 1.17430 0.81414 0.74976 0.50488 0.87272 0.87034 0.90458 0.19489 0.22073 0.04331 1.17440 0.81414 0.75780 0.50119 0.84799 0.84232 0.92726 0.16967 0.17373 -0.00449 1.17440 0.81413 0.75734 0.50691 0.83835 0.83365 0.94443 0.08636 0.10483 0.15011 1.17436 0.81419 0.75315 0.51094 0.85753 0.85464 0.91765 0.17629 0.18249 0.01968 0.50327 0.24372 0.51079 0.27512 0.51179 0.28042 0.51050 0.26826 0.48649 0.17617 0.51399 0.26948 0.51336 0.25520 0.51578 0.27493 0.49107 0.21215 0.47982 0.16482 0.51832 0.25243 0.51753 0.23817 0.51893 0.25218 0.51879 0.25235 0.51933 0.24862 1.9635 -0.5112 0.5232 2.0953 -78.0923 -100.1536 -90.6009 5.5740 0.1135 4.0309 11.5233 -10.5380 -0.9853 5.5740 0.1135 4.0309 150.0235 -185.6252 22.2513 18.4958 -74.7996 16.5786 3.7604 -60.8296 16.3908 4.5625 -6339.9077 -1178.2764 -629.9708 -435.7077 -365.8789 -768.9654 -19.2768 -314.8716 -20.7674 -1218.7985 -1131.2214 -307.6843 5.6441 -83.5133 -233.0688 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 0 206.13659999999993 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618689 0.000000 2.359436 2.772951 0.000000 4.091953 2.813967 4.803600 0.000000 2.706015 2.341827 3.597863 1.397225 0.000000 2.941260 4.235968 1.470627 6.175552 4.890912 0.000000 3.885067 4.993427 2.519346 6.995221 5.783552 1.548348 0.000000 4.987582 5.022663 3.101010 7.393677 6.354684 2.588048 1.543974 0.000000 4.980122 3.989423 5.916140 1.417543 2.443088 7.246621 8.206440 8.679496 0.000000 1.275787 2.485922 1.365819 3.726099 2.401239 2.497711 3.496336 4.270959 4.789979 0.000000 2.452694 1.277482 2.407063 2.406492 1.369494 3.819732 4.705201 5.121560 3.576396 1.533481 0.000000 6.350450 4.883816 7.127712 2.435079 3.722285 8.512406 9.407274 9.746550 1.422569 6.076371 4.738258 0.000000 4.878861 4.726648 6.144515 2.484404 2.885259 7.329438 8.444964 9.112982 1.420135 4.951561 4.060466 2.457954 0.000000 7.389287 6.163499 8.309289 3.728059 4.892331 9.656272 10.639689 11.042187 2.450550 7.225614 5.965893 1.408117 2.828425 0.000000 6.182500 6.046198 7.494596 3.761175 4.296683 8.644539 9.809891 10.496534 2.448451 6.320188 5.451383 2.822932 1.412416 2.439301 0.000000 7.330249 6.673578 8.483235 4.257206 5.136050 9.728458 10.833499 11.394755 2.841169 7.343125 6.277300 2.454847 2.458421 1.416541 1.412953 0.000000 2.495198 4.752209 2.077757 6.256329 4.887992 1.104027 2.189261 3.534705 7.217904 2.558515 4.058520 8.560778 7.116852 9.626444 8.382565 9.560711 0.000000 3.793722 4.674458 2.105035 6.811652 5.569551 1.107544 2.187228 2.831038 7.807048 3.261985 4.433376 9.052527 7.838542 10.151177 9.099720 10.186134 1.792555 0.000000 4.557833 6.047387 3.441625 7.979407 6.715741 2.158760 1.107900 2.182325 9.144411 4.373738 5.693716 10.388537 9.278521 11.586186 10.614087 11.701240 2.468250 2.509021 0.000000 3.582534 4.973204 2.770931 6.656100 5.471038 2.173723 1.106440 2.187152 7.905227 3.373916 4.549508 9.091149 8.190041 10.343777 9.570452 10.570806 2.505409 3.092114 1.777832 0.000000 3.224930 2.287916 1.026791 4.786678 3.784677 2.185463 2.971160 3.028516 5.938007 2.031578 2.435982 7.023842 6.337026 8.245531 7.679408 8.547272 3.012978 2.497848 3.960558 3.321010 0.000000 5.560646 5.394687 3.463935 7.938988 6.902822 2.845685 2.201145 1.106737 9.162772 4.777536 5.602652 10.226987 9.545432 11.485823 10.894133 11.802824 3.844527 2.639413 2.555527 3.113429 3.263459 0.000000 5.801903 5.903938 4.112090 8.188033 7.189722 3.542753 2.196033 1.104647 9.518707 5.179697 6.010173 10.549780 10.006987 11.876501 11.405315 12.279343 4.367429 3.830599 2.515804 2.540239 4.060564 1.785090 0.000000 4.820451 4.191860 2.840075 6.635420 5.728967 2.889801 2.205001 1.105968 7.957590 3.916685 4.469395 8.935339 8.525846 10.262571 9.915916 10.717549 3.895877 3.238960 3.112300 2.546481 2.497292 1.790820 1.779825 0.000000 4.600307 2.420820 4.842176 1.026161 2.014059 6.280686 6.994754 7.177239 2.114244 3.980012 2.497748 2.674209 3.355349 4.061428 4.537936 4.831997 6.534751 6.872587 8.038533 6.696698 4.618639 7.699598 7.940974 6.312457 0.000000 2.258355 3.233033 3.822757 2.102191 1.027675 4.913100 5.794380 6.585673 2.848265 2.475175 2.063284 4.195142 2.921731 5.229461 4.283738 5.277735 4.690791 5.679726 6.630149 5.382842 4.253290 7.193902 7.382680 6.090163 2.900500 0.000000 6.739982 4.822439 7.283610 2.651562 4.044676 8.712581 9.476324 9.665900 2.185794 6.328938 4.893249 1.096724 3.451136 2.177639 3.919587 3.448497 8.875346 9.272208 10.506604 9.135313 7.066792 10.172489 10.407649 8.774558 2.497138 4.645365 0.000000 4.031641 4.532724 5.470233 2.743799 2.574383 6.535129 7.710980 8.503969 2.188787 4.257016 3.660315 3.453765 1.094731 3.922721 2.176034 3.446093 6.220649 7.039217 8.474223 7.486959 5.799065 8.920044 9.416773 8.023768 3.682665 2.375516 4.361111 0.000000 8.413906 6.948033 9.240686 4.599411 5.851827 10.619616 11.560047 11.881687 3.439743 8.196385 6.872774 2.166099 3.924199 1.095797 3.435263 2.182025 10.638831 11.107601 12.533859 11.254759 9.109474 12.325075 12.691353 11.051783 4.771945 6.237655 2.496480 5.018445 0.000000 6.450966 6.760060 7.901129 4.647141 4.948774 8.931096 10.167867 10.963929 3.437017 6.731895 6.062631 3.918810 2.168081 3.435490 1.095906 2.178196 8.559128 9.342266 10.891830 9.961415 8.178515 11.325769 11.895520 10.471480 5.483168 4.784063 5.015472 2.490998 4.345889 0.000000 8.317842 7.737843 9.514005 5.351760 6.208966 10.732351 11.872016 12.455953 3.935878 8.376461 7.346263 3.446407 3.450145 2.185214 2.182625 1.094709 10.529015 11.160629 12.718579 11.620016 9.587913 12.842999 13.352036 11.791292 5.910275 6.306208 4.352361 4.348900 2.519253 2.515668 0.000000 1.8180973 0.1724258 0.1623968 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= 181 181 181 181 181 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 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= 8001 NPrTT= 40851 LenC2= 6744 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.97D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.536567916869 -741.386199035993 0.150368880877 -741.812246151113 -0.426047115120 -741.839645435889 -0.027399284776 -741.908989666041 -0.069344230152 -741.916653036870 -0.007663370829 -741.917584168419 -0.000931131549 -741.917735491306 -0.000151322886 -741.917750113107 -0.000014621801 -741.917584541500 0.000165571607 -741.917584393214 0.000000148286 -741.917584905386 -0.000000512173 -741.917585044517 -0.000000139130 -741.917585066406 -0.000000021890 -741.917585069762 -0.000000003356 -741.917585069901 -0.000000000139 -741.917585069922 -0.000000000021 -741.917585069932 -0.000000000010 -741.917585070 18 7.388546762213e+02 -3.791886280844e+03 1.280548785026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72483372e-01 -2.01131434e-01 2.05849002e-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 8 8 7 7 7 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 1 -0.010669774 0.057166429 -0.042117265 0.007592755 -0.056140323 0.043182929 0.009740359 0.004321744 -0.002967288 0.003398483 -0.019171678 0.007108849 -0.001067682 0.014445416 -0.012458091 -0.005958275 0.002387100 -0.008278113 0.003879792 0.008843264 -0.001841165 0.004076063 -0.001326960 0.005165767 0.003466896 0.012931811 0.012934118 0.002733832 -0.050919050 0.035689617 -0.005881948 0.049521772 -0.035181846 0.000530596 0.002091108 0.002532550 0.005295202 0.005470461 -0.001437352 -0.005628749 -0.006308470 0.005572458 0.000841605 -0.001388870 -0.009174128 -0.007299878 -0.007200515 -0.006225570 -0.003606769 -0.007633321 0.007019748 0.000592524 0.002700189 0.002717260 -0.000231248 -0.001910189 -0.000747784 -0.001315684 -0.001161859 -0.002259469 -0.007240666 -0.001161956 0.000479012 0.002698023 -0.003611650 -0.004883493 0.003056566 0.001355014 0.003858369 -0.004997236 -0.003595129 0.003873577 -0.002249161 0.005173175 -0.007387650 0.009197861 -0.003744625 0.004544375 0.000467257 0.001440747 0.005925719 0.003688980 0.003170812 -0.001339984 -0.002299467 -0.002482945 0.002173678 0.000415726 -0.000087693 -0.003875824 -0.003225982 -0.003173809 -0.002603004 0.057166429 0.014810725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.931678365406 -741.931811978495 -0.000133613089 -741.931810833507 0.000001144988 -741.931809007415 0.000001826093 -741.931805995965 0.000003011450 -741.931809373367 -0.000003377402 -741.931809398433 -0.000000025066 -741.931809429730 -0.000000031296 -741.931809432144 -0.000000002415 -741.931809432142 0.000000000003 -741.931809432169 -0.000000000027 -741.931809432 11 7.383189538692e+02 -3.761020747807e+03 1.265318542135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.756985 -18.750665 -14.079955 -14.062723 -14.039780 -10.016366 -10.015250 -9.958205 -9.941816 -9.909699 -9.909260 -9.908916 -9.907537 -9.906020 -9.901172 -9.893221 -0.988016 -0.954239 -0.928608 -0.859143 -0.806051 -0.759638 -0.718626 -0.679736 -0.673094 -0.646278 -0.605641 -0.574392 -0.561579 -0.546776 -0.530355 -0.518463 -0.490024 -0.479962 -0.442421 -0.435767 -0.411976 -0.402985 -0.398435 -0.396907 -0.390924 -0.384158 -0.378038 -0.368440 -0.356160 -0.354543 -0.333979 -0.320364 -0.312824 -0.311627 -0.306510 -0.303731 -0.294940 -0.260050 -0.243556 -0.228820 -0.228171 -0.210109 -0.178409 -0.085072 -0.040768 -0.025782 0.031365 0.051096 0.056917 0.081489 0.089516 0.095059 0.100448 0.103443 0.105375 0.114940 0.131428 0.133339 0.141254 0.149360 0.150568 0.155188 0.163181 0.169532 0.181866 0.189330 0.194359 0.199231 0.201296 0.216695 0.219454 0.241585 0.246893 0.255646 0.268104 0.269486 0.274233 0.279892 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15.955329 15.958698 15.956335 15.957835 2.185847 2.462658 2.433237 2.114279 1.894835 1.683004 1.457677 1.600310 1.703615 1.566607 1.690135 1.484805 1.565108 1.536490 1.504777 1.447993 1.493287 1.389446 1.288923 1.353406 1.371301 1.393537 1.419341 1.283581 1.476721 1.942596 1.196415 1.221183 1.298718 2.232389 1.329956 1.396114 1.305067 1.305600 1.365891 1.089081 1.598538 2.271427 1.620610 1.221031 1.904641 2.426464 1.733624 2.167392 1.362475 1.570818 2.334956 1.987379 1.407891 1.521061 1.233885 1.662609 1.474793 1.632094 1.121341 1.276868 1.281972 1.302475 1.221824 1.207265 1.524864 1.311592 1.373183 1.441116 1.722111 1.194496 1.519766 1.298214 1.764708 0.944018 1.194608 1.616477 1.912762 1.266916 1.325985 1.372656 1.391334 1.574864 1.560671 1.567699 1.544797 1.772137 1.476443 1.637400 1.347564 1.551195 1.744092 1.811986 2.107792 2.174926 1.879967 1.382913 1.917176 2.083459 2.116916 1.856743 1.610250 1.835668 2.428660 2.042622 2.334983 2.420225 2.035980 1.746427 2.110793 1.965760 2.205354 3.180692 2.346202 2.024656 2.249089 2.212124 2.192738 3.460548 2.053787 1.963670 2.076604 2.286249 2.634949 2.643459 2.733495 2.654466 2.588055 2.599665 2.566655 2.691611 2.942752 2.773350 2.913904 2.923041 2.910221 2.865061 2.688035 2.805075 2.819930 2.845106 2.862926 2.868719 2.943515 2.699061 2.755788 2.643238 2.660228 2.607843 2.719649 2.594651 2.751825 2.612540 2.709825 2.742794 2.658378 2.854031 3.611461 3.613360 2.940821 3.909320 5.135172 5.194054 57.411310 57.419486 57.413160 57.405689 57.385640 57.405713 57.396885 57.391815 57.374558 57.395726 57.380745 80.090598 80.072600 80.052733 105.845774 105.843934 7.383189538692D+02 PT3214.800S 2018-01-25T14:56:38.000+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 O O N N N 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 H -0.233568 -0.215611 -0.351882 -0.343007 -0.376639 -0.348392 -0.352341 -0.689575 0.445616 0.118981 0.090591 -0.425286 -0.349651 -0.204009 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13252 0.85921 0.97130 0.86210 1.27703 1.04510 1.05391 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AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246503 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20512.inp" -scrdir="/scratch/" chk=000246503-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 000246503 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 16 16 14 14 14 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 2 2 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 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 0.000031 0.093346 0.030830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.218534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.4514709970 190 444 190 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 0 206.13659999999993 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618689 0.000000 2.359435 2.772952 0.000000 4.091953 2.813967 4.803600 0.000000 2.706015 2.341827 3.597863 1.397224 0.000000 2.941259 4.235968 1.470626 6.175552 4.890911 0.000000 3.885067 4.993427 2.519346 6.995221 5.783552 1.548348 0.000000 4.987581 5.022663 3.101010 7.393677 6.354683 2.588048 1.543975 0.000000 4.980122 3.989423 5.916140 1.417543 2.443089 7.246621 8.206440 8.679496 0.000000 1.275787 2.485922 1.365819 3.726099 2.401239 2.497711 3.496336 4.270959 4.789979 0.000000 2.452693 1.277482 2.407063 2.406492 1.369494 3.819731 4.705201 5.121560 3.576396 1.533481 0.000000 6.350450 4.883816 7.127713 2.435079 3.722285 8.512406 9.407274 9.746550 1.422569 6.076371 4.738258 0.000000 4.878861 4.726648 6.144515 2.484404 2.885259 7.329438 8.444963 9.112981 1.420134 4.951561 4.060465 2.457955 0.000000 7.389287 6.163499 8.309289 3.728059 4.892332 9.656272 10.639689 11.042187 2.450550 7.225614 5.965894 1.408117 2.828426 0.000000 6.182499 6.046198 7.494596 3.761174 4.296682 8.644538 9.809890 10.496533 2.448450 6.320188 5.451382 2.822931 1.412416 2.439301 0.000000 7.330249 6.673578 8.483235 4.257205 5.136050 9.728457 10.833499 11.394754 2.841168 7.343125 6.277300 2.454846 2.458421 1.416540 1.412952 0.000000 2.495198 4.752209 2.077756 6.256329 4.887992 1.104027 2.189261 3.534705 7.217904 2.558515 4.058520 8.560779 7.116852 9.626445 8.382564 9.560711 0.000000 3.793722 4.674458 2.105035 6.811652 5.569551 1.107544 2.187228 2.831038 7.807049 3.261984 4.433377 9.052528 7.838541 10.151177 9.099720 10.186134 1.792555 0.000000 4.557833 6.047386 3.441625 7.979406 6.715741 2.158760 1.107900 2.182325 9.144411 4.373737 5.693715 10.388536 9.278520 11.586186 10.614087 11.701239 2.468249 2.509021 0.000000 3.582534 4.973203 2.770931 6.656100 5.471038 2.173723 1.106439 2.187151 7.905227 3.373916 4.549508 9.091150 8.190041 10.343777 9.570452 10.570805 2.505409 3.092114 1.777831 0.000000 3.224930 2.287916 1.026791 4.786678 3.784677 2.185463 2.971160 3.028516 5.938008 2.031579 2.435982 7.023843 6.337026 8.245531 7.679408 8.547271 3.012978 2.497848 3.960557 3.321010 0.000000 5.560646 5.394687 3.463935 7.938988 6.902822 2.845685 2.201145 1.106737 9.162772 4.777536 5.602653 10.226988 9.545432 11.485823 10.894133 11.802824 3.844527 2.639413 2.555527 3.113429 3.263459 0.000000 5.801903 5.903938 4.112090 8.188033 7.189722 3.542753 2.196033 1.104647 9.518707 5.179697 6.010173 10.549781 10.006987 11.876501 11.405315 12.279342 4.367429 3.830599 2.515804 2.540239 4.060564 1.785089 0.000000 4.820450 4.191860 2.840075 6.635420 5.728967 2.889801 2.205001 1.105967 7.957590 3.916684 4.469394 8.935339 8.525845 10.262571 9.915915 10.717549 3.895876 3.238959 3.112300 2.546480 2.497291 1.790820 1.779825 0.000000 4.600307 2.420820 4.842176 1.026161 2.014059 6.280686 6.994755 7.177239 2.114244 3.980013 2.497748 2.674209 3.355349 4.061428 4.537935 4.831997 6.534751 6.872588 8.038533 6.696699 4.618640 7.699599 7.940975 6.312458 0.000000 2.258355 3.233033 3.822758 2.102191 1.027675 4.913100 5.794380 6.585673 2.848265 2.475175 2.063284 4.195143 2.921731 5.229462 4.283738 5.277735 4.690792 5.679726 6.630148 5.382842 4.253290 7.193902 7.382680 6.090162 2.900500 0.000000 6.739982 4.822439 7.283610 2.651562 4.044675 8.712580 9.476324 9.665899 2.185794 6.328938 4.893249 1.096724 3.451136 2.177640 3.919587 3.448497 8.875346 9.272208 10.506603 9.135313 7.066791 10.172489 10.407649 8.774557 2.497137 4.645364 0.000000 4.031641 4.532724 5.470233 2.743798 2.574383 6.535129 7.710980 8.503969 2.188786 4.257016 3.660315 3.453765 1.094730 3.922721 2.176033 3.446093 6.220650 7.039217 8.474222 7.486959 5.799065 8.920044 9.416772 8.023767 3.682665 2.375516 4.361111 0.000000 8.413907 6.948033 9.240687 4.599411 5.851827 10.619616 11.560047 11.881687 3.439742 8.196385 6.872774 2.166099 3.924199 1.095796 3.435262 2.182024 10.638831 11.107601 12.533859 11.254759 9.109474 12.325076 12.691353 11.051783 4.771945 6.237655 2.496481 5.018445 0.000000 6.450966 6.760060 7.901130 4.647141 4.948775 8.931096 10.167867 10.963929 3.437016 6.731895 6.062631 3.918809 2.168081 3.435489 1.095906 2.178195 8.559129 9.342266 10.891830 9.961416 8.178515 11.325770 11.895520 10.471480 5.483168 4.784064 5.015472 2.490999 4.345888 0.000000 8.317841 7.737843 9.514005 5.351759 6.208965 10.732350 11.872016 12.455952 3.935877 8.376460 7.346263 3.446406 3.450145 2.185213 2.182625 1.094709 10.529015 11.160629 12.718579 11.620015 9.587912 12.842999 13.352036 11.791291 5.910274 6.306208 4.352361 4.348900 2.519252 2.515667 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:8,7,16,14,15,12,13,6,9,10,11,3,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s7;s4;s1s3;s2s5s10;s9;s9;s12;s13;s14s15;s6;s6;s7;s7;s3;s8;s8;s8;s4;s5;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8180975 0.1724258 0.1623968 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= 8001 NPrTT= 40851 LenC2= 6744 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.97D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.544203782840 -741.287493639877 0.256710142963 -741.811274541429 -0.523780901552 -741.862457879466 -0.051183338037 -741.914049859261 -0.051591979795 -741.930550270147 -0.016500410886 -741.931586729242 -0.001036459095 -741.931756598388 -0.000169869146 -741.931788938251 -0.000032339863 -741.931791300472 -0.000002362220 -741.931796814597 -0.000005514125 -741.931796744653 0.000000069944 -741.931797014046 -0.000000269394 -741.931797137835 -0.000000123789 -741.931797184720 -0.000000046885 -741.931797185602 -0.000000000882 -741.931797185713 -0.000000000111 -741.931797185748 -0.000000000035 -741.931797185753 -0.000000000005 -741.931797186 19 7.383190592852e+02 -3.761021028675e+03 1.265318701207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122674. 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= 18145 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= 8.05D-15 1.04D-09 XBig12= 5.65D+02 1.60D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 1.11D+02 2.08D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 5.44D-01 1.09D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 2.09D-04 1.10D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 2.07D-08 2.32D-05. 7 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 2.76D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 5.92D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.015 6.234 138.791 -3.892 1.325 86.335 406.881 30.019 292.163 -19.846 -12.737 155.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1435S 2018-01-25T15:02:51.000+01:00 -18.75699 -18.75067 -14.07995 -14.06271 -14.03977 -10.01637 -10.01525 -9.95820 -9.94181 -9.90969 -9.90926 -9.90891 -9.90753 -9.90602 -9.90117 -9.89322 -0.98802 -0.95424 -0.92861 -0.85914 -0.80605 -0.75964 -0.71862 -0.67973 -0.67309 -0.64628 -0.60564 -0.57439 -0.56158 -0.54678 -0.53035 -0.51846 -0.49002 -0.47996 -0.44242 -0.43577 -0.41198 -0.40298 -0.39843 -0.39690 -0.39092 -0.38416 -0.37804 -0.36844 -0.35616 -0.35454 -0.33398 -0.32036 -0.31282 -0.31163 -0.30651 -0.30373 -0.29494 -0.26006 -0.24356 -0.22882 -0.22817 -0.21011 -0.17841 -0.08507 -0.04077 -0.02578 0.03136 0.05110 0.05692 0.08149 0.08952 0.09506 0.10046 0.10344 0.10538 0.11495 0.13143 0.13334 0.14125 0.14937 0.15057 0.15519 0.16318 0.16953 0.18187 0.18933 0.19436 0.19924 0.20130 0.21673 0.21950 0.24159 0.24692 0.25569 0.26809 0.26950 0.27423 0.27994 0.28186 0.28471 0.28867 0.30363 0.31687 0.31914 0.33330 0.33718 0.34121 0.34819 0.35789 0.36072 0.37471 0.37766 0.38801 0.39255 0.40411 0.40703 0.41905 0.42044 0.43298 0.43630 0.44667 0.44801 0.46341 0.47269 0.47677 0.48399 0.51023 0.53043 0.54612 0.56378 0.58993 0.59414 0.60432 0.62126 0.63835 0.64805 0.66942 0.67584 0.69505 0.72961 0.74351 0.76122 0.77900 0.79109 0.81274 0.83626 0.84722 0.88484 0.88960 0.90189 0.90867 0.93223 0.93791 0.95146 0.95735 0.97631 0.98212 1.00751 1.02573 1.04616 1.05427 1.06681 1.09014 1.10232 1.12091 1.13091 1.16151 1.17494 1.22683 1.26229 1.29519 1.30541 1.34257 1.42818 1.47611 1.52744 1.62208 1.70332 22.27078 22.31713 22.49117 22.53539 22.54457 22.55165 22.59478 22.63045 22.63743 22.66856 22.76519 31.42566 31.47150 31.51585 41.52292 41.54938 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 O O N N N 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 H -0.284597 -0.290360 -0.336976 -0.361762 -0.319796 -0.357835 -0.341633 -0.685344 0.439842 0.132035 0.096289 -0.399636 -0.362579 -0.196666 -0.202614 -0.263245 0.253569 0.216032 0.205897 0.222808 0.346522 0.209090 0.228093 0.217118 0.322138 0.363985 0.228470 0.241290 0.225478 0.225330 0.229057 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 O O N N N C C C C C C C C C C C -0.284597 -0.290360 0.009546 -0.039624 0.044189 0.111766 0.087073 -0.031043 0.439842 0.132035 0.096289 -0.171166 -0.121289 0.028812 0.022716 -0.034189 0.00000 -5.35536885e-01 -1.78223586e-01 1.24148382e-01 2.62015471e+02 6.23393274e+00 1.38791463e+02 -3.89243138e+00 1.32525164e+00 8.63350705e+01 -10.8946 -4.2965 -0.0004 0.0003 0.0006 5.1973 7.6673 24.6296 36.7158 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 3.8875 24.4896 36.6781 42.8773 75.7873 83.6244 111.0740 149.9444 201.0184 231.6758 238.1550 250.1325 256.7365 278.6881 358.7424 405.1472 443.1842 448.8065 470.3307 501.5752 524.1493 531.6856 611.1057 618.9175 689.3161 695.3990 711.1043 733.8144 754.4812 758.0677 767.0603 818.4884 826.9657 868.0585 883.8973 893.9742 940.7001 960.7513 981.2523 981.6779 988.0622 1023.5289 1074.3374 1089.6105 1101.6546 1138.5143 1152.4134 1172.0782 1187.6057 1210.2536 1228.4503 1252.3359 1282.9032 1295.1034 1325.5536 1340.8753 1357.3534 1382.3428 1395.0651 1427.7695 1456.9030 1461.8081 1464.2070 1480.0194 1484.6382 1489.4215 1508.7765 1527.7436 1591.4349 1607.0268 1621.2170 1629.4758 2975.5067 2989.6208 2992.3261 3042.7116 3070.9108 3076.2256 3079.0066 3122.6716 3131.0672 3144.0129 3154.6577 3170.0548 3470.3791 3487.9709 3494.9273 3.7864 4.9845 4.9298 3.9566 5.1791 3.7656 2.8520 3.4981 4.2369 1.6628 2.8873 5.0351 3.2372 4.0759 2.3126 2.8918 2.4621 2.1434 6.3636 3.1397 6.6704 4.2948 5.3486 4.1417 1.5001 1.4386 1.1150 2.8585 1.7452 3.4702 2.2068 1.9853 1.6636 2.0672 1.5305 2.3299 2.3977 1.3731 4.1196 1.4514 2.2479 2.1789 2.4696 1.7530 2.0535 1.9506 3.6798 1.0494 1.1252 2.1334 1.8413 1.2516 1.2870 2.2668 1.4226 1.3977 1.2733 4.5895 1.2244 2.1549 2.1891 1.1055 1.0751 1.0556 2.1831 1.1172 1.8760 1.7811 6.3026 6.6692 6.6977 8.2994 1.0363 1.0610 1.0646 1.0991 1.0995 1.1015 1.0992 1.0864 1.0866 1.0927 1.0951 1.1014 1.0797 1.0768 1.0757 0.0000 0.0018 0.0039 0.0043 0.0175 0.0155 0.0207 0.0463 0.1009 0.0526 0.0965 0.1856 0.1257 0.1865 0.1754 0.2797 0.2849 0.2544 0.8294 0.4654 1.0797 0.7153 1.1769 0.9347 0.4200 0.4099 0.3322 0.9069 0.5853 1.1749 0.7650 0.7836 0.6703 0.9178 0.7045 1.0971 1.2501 0.7468 2.3370 0.8241 1.2930 1.3449 1.6794 1.2262 1.4684 1.4897 2.8793 0.8493 0.9350 1.8411 1.6371 1.1566 1.2480 2.2402 1.4728 1.4806 1.3822 5.1671 1.4040 2.5882 2.7377 1.3919 1.3580 1.3624 2.8351 1.4602 2.5161 2.4493 9.4047 10.1477 10.3719 12.9835 5.4058 5.5874 5.6163 5.9953 6.1094 6.1416 6.1399 6.2417 6.2765 6.3639 6.4214 6.5210 7.6611 7.7187 7.7411 0.1530 0.6828 0.6217 0.1756 0.6718 5.3837 2.1012 6.4069 7.2278 4.4999 5.6510 10.0904 3.4503 13.5118 26.5635 1.2822 111.8583 43.4645 4.2603 5.7600 5.7378 0.2347 6.7341 9.1896 133.4175 84.1164 118.7935 21.8054 102.1230 5.0430 19.4412 5.8268 6.4740 12.7930 3.3962 23.5132 5.0147 0.1215 1.2602 0.8422 0.2735 5.2591 14.1702 4.5969 4.6613 6.5240 17.0974 1.0226 4.7493 7.2769 33.0151 48.9007 139.0990 78.1293 31.8023 1.0022 1.3705 44.9178 25.5165 52.1632 40.8538 16.2812 6.5089 21.4570 229.5195 7.5268 239.6392 15.2785 138.6594 248.9636 76.2729 98.6930 29.5932 29.0820 40.5191 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