Gaussian 09 GINC-KIMIK2023 CBGUSER 000218437 EM64L-G09RevD.01 29-Nov-2017 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 336.21699999999976 0 1 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5772.inp" -scrdir="/scratch/" chk=000218437.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 000218437 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 16 16 16 16 14 14 14 14 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 2 0 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 11 25 13 14 25 6 9 10 12 28 12 13 29 12 14 15 17 16 18 13 14 27 19 30 20 31 21 32 22 33 23 34 24 35 23 36 24 37 38 39 26 40 41 42 1.4346 1.3918 1.2064 1.2016 1.2059 1.4121 1.4708 1.4585 1.4186 1.0343 1.432 1.4261 1.0261 1.323 1.407 1.4029 1.4041 1.4106 1.4032 1.5303 1.5664 1.125 1.3965 1.095 1.3938 1.0899 1.3972 1.0892 1.3987 1.0908 1.3993 1.0898 1.4 1.0898 1.3989 1.0889 1.3964 1.0898 1.0888 1.0873 1.4834 1.1039 1.1049 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 6 6 9 5 5 12 12 12 13 12 5 5 15 5 5 16 1 1 1 13 13 14 6 6 7 2 2 7 3 3 8 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 4 25 25 25 40 40 41 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 25 9 10 10 12 28 28 13 29 29 14 15 17 17 16 18 18 13 14 27 14 27 27 7 8 8 7 11 11 8 11 11 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 4 26 26 40 41 42 41 42 42 121.0788 110.9604 118.3611 115.8263 123.5959 109.7282 116.1408 121.5464 121.0337 117.3102 122.6847 122.8809 115.9798 121.1131 116.2532 123.199 120.173 111.1764 109.6524 100.9114 115.6182 109.2107 109.2486 114.1498 122.7438 122.7832 118.5359 125.1256 116.3234 122.8558 120.1683 116.9531 119.0691 120.3342 120.5839 119.575 120.4041 120.02 119.0314 120.2262 120.7422 119.3521 122.1942 118.4343 120.3095 119.5897 120.0988 120.5115 119.5956 119.8929 120.2968 119.7129 119.9903 120.765 119.2161 120.0185 120.1752 119.9001 119.9241 119.62 120.0948 120.2846 122.0585 107.2868 130.6463 110.6733 112.6999 110.9905 107.1717 107.339 107.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 25 25 25 11 11 9 9 10 10 6 6 10 10 6 6 9 9 5 5 28 28 13 13 29 29 12 12 29 29 14 14 12 12 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 1 1 14 14 27 27 1 1 13 13 27 27 9 9 30 30 10 10 31 31 9 9 32 32 10 10 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 11 11 11 25 25 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 12 12 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 13 14 27 4 26 12 28 12 28 15 17 15 17 16 18 16 18 7 8 7 8 6 8 6 8 2 11 2 11 6 7 3 11 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 2 7 2 7 2 7 3 8 3 8 3 8 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 19 38 19 38 20 39 20 39 40 41 42 40 41 42 -57.6642 71.4384 -173.3891 5.4047 -175.5435 73.1721 -143.685 -64.2991 78.8438 -96.1417 85.7032 42.4951 -135.66 -177.479 -4.5109 47.0504 -139.9815 177.4696 -8.8972 36.4421 -149.9247 -171.7607 14.6089 4.329 -169.3014 177.6854 -3.6534 1.4561 -179.8827 -178.5566 -5.4693 168.9115 -12.8258 -177.3005 3.9958 0.7623 -177.9414 177.383 -2.4595 -0.8074 179.3501 172.6063 -7.0523 -0.5885 179.7529 -172.0558 9.5737 0.6478 -177.7226 -69.0597 112.3783 165.0841 -13.4778 41.425 -137.137 73.4927 -104.8193 -159.8773 21.8107 -36.238 145.45 -0.2441 -179.7225 178.4562 -1.0221 0.1133 -179.9321 179.7732 -0.2722 0.3347 -179.7883 -179.8236 0.0534 -0.2362 179.9954 178.1957 -1.5727 -0.2164 -179.9332 179.2593 -0.4575 0.2962 -179.9628 -179.6582 0.0828 0.17 179.8869 -179.7066 0.0102 -0.2349 -179.9753 179.5317 -0.2088 115.2464 -4.7466 -125.6789 -65.8127 174.1943 53.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15367 LenP2D= 48117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.14D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00231 0.00437 0.00544 0.00864 0.01027 0.01145 0.01253 0.01416 0.01621 0.01695 0.01942 0.01970 0.02026 0.02048 0.02057 0.02078 0.02091 0.02099 0.02105 0.02108 0.02110 0.02115 0.02119 0.02120 0.02125 0.02136 0.02140 0.02193 0.02375 0.02707 0.03336 0.04012 0.04637 0.05085 0.05443 0.07238 0.07422 0.07631 0.08808 0.14892 0.15538 0.15733 0.15887 0.15952 0.15988 0.15994 0.15999 0.16000 0.16002 0.16006 0.16040 0.16071 0.16222 0.16545 0.19929 0.21518 0.21851 0.21942 0.22004 0.22046 0.22837 0.23310 0.23424 0.23557 0.23916 0.24142 0.24646 0.24931 0.25015 0.25118 0.25776 0.26046 0.26411 0.28419 0.29012 0.31252 0.33169 0.33231 0.33367 0.33659 0.34249 0.34675 0.34797 0.34836 0.34838 0.34876 0.34920 0.34943 0.35003 0.35157 0.35216 0.35524 0.38118 0.38686 0.39419 0.41162 0.41391 0.41640 0.41771 0.42179 0.42344 0.43341 0.43444 0.43578 0.44101 0.45277 0.45365 0.45617 0.45742 0.45901 0.46240 0.46765 0.48208 0.51788 0.53240 0.59404 0.88241 0.99541 1.02560 RFO step: Lambda=-1.51574904D-08. 1 2 3 0.00301627 0.00001918 0.00000000 0.00001862 0.00000023 0.00000023 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82046 2.64929 2.37173 2.37774 2.36740 2.64128 2.71476 2.71261 2.61941 1.93706 2.66562 2.65274 1.93812 2.49164 2.64085 2.68029 2.68016 2.68661 2.68380 2.91158 2.95844 2.08364 2.66405 2.06691 2.66334 2.06806 2.66625 2.06969 2.66790 2.06740 2.67397 2.07036 2.67456 2.07076 2.67180 2.07078 2.67092 2.07038 2.06927 2.06928 2.84731 2.08844 2.08181 2.07759 2.02035 2.04328 2.04247 2.18974 2.12933 2.03580 2.09376 2.13712 2.11731 2.01766 2.09010 2.10125 2.09286 2.08899 2.08643 2.10616 2.08922 1.92769 1.93352 1.77736 2.03362 1.88913 1.88362 1.98497 2.10964 2.18827 2.12011 2.15800 2.00406 2.14436 2.06075 2.07793 2.09073 2.09024 2.10179 2.09312 2.09170 2.09833 2.09450 2.09113 2.09755 2.08775 2.11051 2.08444 2.10757 2.08066 2.09464 2.10590 2.08097 2.09621 2.10337 2.08467 2.09512 2.11079 2.07610 2.09621 2.08097 2.10101 2.10114 2.07947 2.10132 2.10240 2.13179 1.93024 2.22106 1.90627 1.93088 1.91658 1.87612 1.90369 1.92958 -1.07106 1.20886 -3.07466 0.05996 -3.06850 1.36572 -2.01121 -1.65023 1.25602 -2.46599 0.66125 0.53812 -2.61783 -2.64040 0.44487 0.63862 -2.55930 -3.13282 -0.01619 0.25172 -2.91483 -2.88908 0.27879 0.08590 -3.02942 3.00396 -0.18437 0.02015 3.11499 3.06433 -0.10529 3.03831 -0.12154 -3.13526 0.03750 0.02065 -3.08977 -3.13383 0.00422 -0.00649 3.13156 3.10071 -0.03209 0.01489 -3.11791 -3.08912 0.08611 -0.00394 -3.11189 -0.99311 2.19637 3.06416 -0.02954 0.93882 -2.15488 1.08426 -2.03995 -2.97588 0.18309 -0.84765 2.31133 -0.01710 -3.13171 3.09311 -0.02150 -0.01600 3.14105 3.11676 -0.00937 -0.01150 3.13900 3.13365 0.00096 -0.00609 -3.13361 3.10238 -0.02515 -0.00077 -3.13114 3.11363 -0.01674 0.00601 -3.13529 3.13201 -0.00929 0.01512 -3.13769 -3.13544 -0.00506 0.00511 -3.13678 3.13247 -0.00941 1.32350 -0.73820 -2.87284 -1.80412 2.41736 0.28273 0.00000 0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 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 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00008 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00336 -0.00315 -0.00282 -0.00366 -0.00345 -0.00311 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00000 0.00006 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00016 -0.00010 0.00010 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00004 -0.00005 -0.00002 0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00000 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-0.00005 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.01329 -0.01274 -0.01220 -0.01373 -0.01317 -0.01264 2.82046 2.64927 2.37171 2.37771 2.36740 2.64130 2.71476 2.71265 2.61945 1.93705 2.66569 2.65274 1.93812 2.49161 2.64087 2.68028 2.68017 2.68661 2.68379 2.91161 2.95842 2.08365 2.66405 2.06691 2.66334 2.06806 2.66623 2.06969 2.66790 2.06739 2.67396 2.07036 2.67456 2.07076 2.67181 2.07078 2.67092 2.07038 2.06927 2.06928 2.84732 2.08837 2.08197 2.07749 2.02045 2.04327 2.04246 2.18973 2.12939 2.03576 2.09372 2.13707 2.11729 2.01770 2.09011 2.10128 2.09284 2.08897 2.08640 2.10618 2.08923 1.92770 1.93356 1.77734 2.03362 1.88911 1.88361 1.98493 2.10971 2.18825 2.12015 2.15797 2.00405 2.14439 2.06078 2.07788 2.09074 2.09027 2.10175 2.09312 2.09170 2.09833 2.09451 2.09112 2.09755 2.08774 2.11053 2.08443 2.10758 2.08064 2.09465 2.10589 2.08097 2.09622 2.10337 2.08467 2.09511 2.11079 2.07610 2.09621 2.08096 2.10103 2.10115 2.07947 2.10132 2.10239 2.13181 1.93009 2.22120 1.90663 1.93048 1.91659 1.87568 1.90439 1.92936 -1.07080 1.20915 -3.07438 0.05969 -3.06918 1.36526 -2.01177 -1.65048 1.25568 -2.46608 0.66116 0.53779 -2.61816 -2.64029 0.44486 0.63897 -2.55906 -3.13281 -0.01607 0.25184 -2.91462 -2.88863 0.27913 0.08613 -3.02930 3.00373 -0.18464 0.02012 3.11494 3.06430 -0.10521 3.03782 -0.12204 -3.13525 0.03752 0.02067 -3.08974 -3.13386 0.00421 -0.00652 3.13154 3.10064 -0.03213 0.01493 -3.11783 -3.08904 0.08614 -0.00398 -3.11199 -0.99322 2.19629 3.06399 -0.02968 0.93869 -2.15498 1.08472 -2.03948 -2.97537 0.18362 -0.84718 2.31181 -0.01708 -3.13172 3.09313 -0.02152 -0.01602 3.14106 3.11672 -0.00939 -0.01149 3.13902 3.13365 0.00097 -0.00608 -3.13361 3.10244 -0.02510 -0.00081 -3.13116 3.11362 -0.01674 0.00599 -3.13529 3.13196 -0.00932 0.01514 -3.13769 -3.13542 -0.00506 0.00513 -3.13677 3.13250 -0.00940 1.31021 -0.75094 -2.88504 -1.81784 2.40419 0.27009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.021623 0.003016 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.640866e-07 Optimization completed on the basis of negligible forces. -- 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 11 25 13 14 25 6 9 10 12 28 12 13 29 12 14 15 17 16 18 13 14 27 19 30 20 31 21 32 22 33 23 34 24 35 23 36 24 37 38 39 26 40 41 42 1.4925 1.4019 1.2551 1.2582 1.2528 1.3977 1.4366 1.4355 1.3861 1.025 1.4106 1.4038 1.0256 1.3185 1.3975 1.4183 1.4183 1.4217 1.4202 1.5407 1.5655 1.1026 1.4098 1.0938 1.4094 1.0944 1.4109 1.0952 1.4118 1.094 1.415 1.0956 1.4153 1.0958 1.4139 1.0958 1.4134 1.0956 1.095 1.095 1.5067 1.1052 1.1016 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 6 6 9 5 5 12 12 12 13 12 5 5 15 5 5 16 1 1 1 13 13 14 6 6 7 2 2 7 3 3 8 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 4 25 25 25 40 40 41 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 25 9 10 10 12 28 28 13 29 29 14 15 17 17 16 18 18 13 14 27 14 27 27 7 8 8 7 11 11 8 11 11 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 4 26 26 40 41 42 41 42 42 115.7576 117.0714 117.0247 125.4629 122.0017 116.643 119.9637 122.4478 121.3128 115.6033 119.7541 120.3927 119.9119 119.6904 119.5438 120.6741 119.7037 110.4482 110.7827 101.8353 116.5177 108.2391 107.9235 113.7305 120.8737 125.3786 121.4731 123.6444 114.8243 122.863 118.0724 119.0566 119.79 119.7621 120.4236 119.9269 119.8457 120.2255 120.0061 119.8127 120.1809 119.6193 120.9232 119.4298 120.7549 119.213 120.0141 120.6592 119.2306 120.1042 120.514 119.4427 120.0414 120.9393 118.9516 120.1042 119.2309 120.3792 120.3867 119.1449 120.3967 120.4584 122.1428 110.5947 127.2575 109.2212 110.631 109.8118 107.4938 109.0733 110.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 25 25 25 11 11 9 9 10 10 6 6 10 10 6 6 9 9 5 5 28 28 13 13 29 29 12 12 29 29 14 14 12 12 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 1 1 14 14 27 27 1 1 13 13 27 27 9 9 30 30 10 10 31 31 9 9 32 32 10 10 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 11 11 11 25 25 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 12 12 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 13 14 27 4 26 12 28 12 28 15 17 15 17 16 18 16 18 7 8 7 8 6 8 6 8 2 11 2 11 6 7 3 11 19 30 19 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056427 0.000000 3.023897 4.748058 0.000000 2.274426 3.596078 4.077472 0.000000 5.931986 5.981283 5.075753 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4.120441 4.643750 4.885450 5.912488 5.252916 5.895562 3.435339 6.485052 5.179981 6.467548 5.957838 6.176024 3.918005 7.110847 2.165867 7.560488 3.435650 8.339992 1.095598 8.545856 2.179769 5.111222 5.563046 7.570104 5.025108 6.231459 5.502472 5.012243 7.230311 2.479818 7.994557 4.347000 9.272072 0.000000 9.662994 9.600033 7.283349 9.354461 5.369710 6.129245 7.572851 6.276289 3.933136 6.315630 8.401315 6.543967 8.540467 7.173165 3.447208 6.296607 3.445382 7.577924 2.183683 7.529283 2.182725 8.625995 1.095011 8.617192 9.981685 11.324790 8.621744 6.772552 7.899527 4.351129 5.527305 4.349939 7.880676 2.516857 7.785571 2.516347 9.596798 0.000000 8.596383 9.462343 8.245490 6.505144 5.369948 6.125002 7.770494 6.842056 6.323433 3.935491 8.593854 6.805309 8.572516 7.785792 6.299709 3.446410 7.585450 3.450005 7.529770 2.184155 8.635335 2.183076 8.618414 1.095017 7.518448 8.005972 9.649483 6.248989 8.007871 5.539145 4.349940 7.882813 4.343539 7.787525 2.519023 9.610930 2.518011 9.581832 0.000000 2.779911 5.481018 4.455419 3.078310 7.308906 6.789857 5.805230 5.253618 8.217594 7.093112 4.129734 5.775462 5.028337 4.446260 8.473721 8.261451 9.118700 5.994940 9.581392 8.460928 10.145535 6.290992 10.370461 7.574141 2.141963 1.105154 4.697741 7.253018 6.576717 7.969978 9.152170 9.168910 5.116670 9.956379 9.474730 10.916461 5.711604 11.281261 8.023737 0.000000 2.546825 4.612888 5.185558 3.261487 7.902199 7.093995 5.610021 5.784816 8.872584 7.861469 4.010316 6.008987 4.572976 4.908762 9.366848 9.145324 9.576924 6.772570 10.480010 9.449987 10.658848 7.200651 11.089423 8.575654 2.157215 1.101645 4.436842 7.382708 6.227627 9.023568 10.015366 9.432056 5.760461 10.991308 10.511142 11.304225 6.608716 12.013824 9.075384 1.779593 0.000000 3.322384 5.184200 5.527708 2.653525 7.226069 6.578907 5.597669 5.626302 8.361065 6.890072 4.580756 5.761007 4.943326 5.126150 8.830167 8.060030 9.236827 5.629939 10.072073 8.156521 10.422768 5.789823 10.816144 7.134388 2.145191 1.099413 5.338283 6.800736 6.144577 8.363846 9.026569 9.128708 4.726919 10.569031 9.186137 11.166098 5.051936 11.808500 7.517879 1.795594 1.809115 0.000000 0.2814203 0.1510289 0.1167892 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= 282 282 283 283 283 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15165 LenP2D= 47113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1213.26802867757 -1212.87242866311 0.395600014465 -1213.65369778742 -0.781269124316 -1213.71131010789 -0.057612320465 -1213.81583167339 -0.104521565504 -1213.83370629606 -0.017874622670 -1213.83706041384 -0.003354117783 -1213.83734299624 -0.000282582399 -1213.83739222043 -0.000049224188 -1213.83739717844 -0.000004958005 -1213.83750627071 -0.000109092274 -1213.83750687977 -0.000000609058 -1213.83750674979 0.000000129980 -1213.83750721094 -0.000000461155 -1213.83750723964 -0.000000028695 -1213.83750724275 -0.000000003115 -1213.83750724298 -0.000000000229 -1213.83750724303 -0.000000000047 -1213.83750724306 -0.000000000034 -1213.83750724 19 1.209215190440e+03 -7.492433907044e+03 2.739998298263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83200491e-01 -6.00946108e-01 -1.00233777e+00 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 8 8 8 8 7 7 7 7 6 6 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 1 1 1 0.022417693 -0.007821887 0.015638264 0.063488969 0.018093732 -0.037167202 -0.002279187 0.016247956 0.081135434 -0.047975936 -0.017217715 -0.041973901 -0.000053571 0.005904505 0.028831425 0.024195757 -0.015947534 -0.005495480 -0.014823720 -0.005278172 0.016471800 -0.009228916 -0.004752882 -0.008612060 -0.001885445 -0.007243395 -0.015681066 -0.002478487 0.010691950 -0.012326630 -0.004959144 0.023896249 0.003916576 0.006549803 0.010316966 -0.001954252 -0.063412492 -0.014401680 0.016429468 -0.000625235 -0.011807488 -0.084093310 0.007406825 -0.009011736 0.006600236 -0.004920365 0.003851789 -0.000865869 0.001155564 -0.000725711 -0.002417868 0.008749748 0.004364500 -0.006315328 0.000386306 0.001598357 0.009091839 -0.008014646 -0.002013302 0.004745051 -0.005694130 0.008126516 -0.006886348 0.006995098 -0.005246492 0.000912870 -0.006148388 0.008255977 0.004866910 -0.000642525 -0.010911368 0.004295143 0.042031928 0.015761040 0.034273578 0.014323688 -0.017495965 0.008828703 -0.011689294 -0.005461594 -0.007535516 0.002795199 0.008985698 0.001884790 0.001891075 0.000664710 0.001438517 -0.001078918 -0.000011564 -0.002510427 -0.001749489 0.001891177 -0.001316859 -0.000006326 -0.002620769 -0.002979680 0.000461526 0.001324228 -0.001288167 0.000478288 0.000607413 0.003629584 -0.003759614 -0.000949659 0.001256998 -0.003095974 0.002706484 -0.002489127 0.003431789 -0.002079427 0.000215008 -0.002866882 0.003399761 0.001890375 -0.000395038 -0.005191356 0.001903378 -0.002249247 -0.000944330 -0.001339868 -0.004597298 0.001772338 -0.003201424 -0.002128988 -0.001327319 -0.001805567 0.084093310 0.017499686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.86634310644 -1213.86640702525 -0.000063918807 -1213.86638404881 0.000022976443 -1213.86638128569 0.000002763114 -1213.86638491006 -0.000003624370 -1213.86638482498 0.000000085081 -1213.86638494796 -0.000000122982 -1213.86638495612 -0.000000008154 -1213.86638495650 -0.000000000387 -1213.86638495661 -0.000000000106 -1213.86638495658 0.000000000033 -1213.86638496 11 1.208214262115e+03 -7.396756809120e+03 2.692574115323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.05655 0.42822 0.34126 0.22091 1.13251 0.85916 0.97160 0.87117 1.06463 1.28315 1.03493 0.25566 0.43896 0.34819 1.15906 0.83115 0.80485 0.75989 0.97588 0.96758 1.14044 0.18784 0.12635 0.30101 1.15909 0.83121 0.81776 0.73655 0.93535 1.19274 0.97690 0.16045 0.42496 0.16915 1.15915 0.83105 0.82786 0.72740 0.98213 1.16082 0.98490 0.08304 0.46489 0.17258 1.15963 0.83037 0.87886 0.71971 1.05794 0.94397 0.97242 0.15484 0.27122 -0.03185 1.17440 0.81405 0.76667 0.32416 0.81477 0.83617 0.91590 0.10238 -0.06462 -0.14727 1.17441 0.81405 0.76579 0.32329 0.95202 0.80335 0.81204 -0.19357 -0.05933 0.19993 1.17442 0.81395 0.74412 0.62274 0.84797 0.85283 0.86545 0.12543 0.15432 0.04957 1.17442 0.81434 0.78998 0.16160 0.82923 0.80388 0.89909 0.03527 0.14135 0.07794 1.17456 0.81400 0.79348 0.25206 0.83065 0.72834 0.91273 0.06484 0.15764 0.11918 1.17453 0.81403 0.79073 0.31434 0.86904 0.74610 0.86912 0.18045 0.16523 0.05622 1.17435 0.81407 0.75317 0.53537 0.82880 0.91360 0.88264 0.18528 0.16554 0.11396 1.17434 0.81409 0.75033 0.53299 0.91242 0.92034 0.79499 0.13988 0.10450 0.24452 1.17434 0.81408 0.74914 0.53446 0.83053 0.89189 0.90438 0.20150 0.08972 0.20049 1.17434 0.81402 0.74944 0.56023 0.93455 0.91129 0.78217 0.16464 0.05172 0.23830 1.17442 0.81414 0.75628 0.52837 0.80660 0.87885 0.91711 0.19007 -0.00152 0.14667 1.17442 0.81414 0.75589 0.52635 0.93666 0.90474 0.76110 0.10854 -0.00693 0.23737 1.17442 0.81414 0.75628 0.52136 0.80495 0.89566 0.90228 0.15096 0.13324 0.04755 1.17442 0.81412 0.75605 0.53243 0.93173 0.91227 0.75758 0.06071 0.05795 0.23090 1.17440 0.81419 0.75365 0.53489 0.82050 0.89659 0.89022 0.21035 0.13194 0.03040 1.17440 0.81419 0.75326 0.53283 0.90574 0.92700 0.77553 -0.01682 0.14769 0.24461 1.17470 0.81398 0.81907 0.21703 0.85773 0.81299 0.75109 0.05317 0.03709 0.12087 1.17415 0.81434 0.72681 0.72378 0.90353 0.91771 0.93088 0.17449 0.18047 0.20433 0.50504 0.20756 0.49125 0.20296 0.48554 0.19027 0.51292 0.21775 0.51418 0.22170 0.51594 0.25638 0.51186 0.20296 0.51558 0.25592 0.51588 0.25695 0.51607 0.25878 0.51564 0.25399 0.51552 0.25422 0.51562 0.25447 0.49999 0.23702 0.50246 0.23834 0.50436 0.25007 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 33 34 35 36 37 38 39 40 41 42 O O O O N N N N C C 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 H H H -0.218771 -0.197819 -0.180907 -0.259959 -0.254049 -0.404162 -0.393818 0.042892 0.463394 0.408024 -0.250809 0.272891 0.152533 0.020193 -0.366785 -0.388407 -0.390526 -0.380686 -0.210980 -0.212292 -0.200842 -0.228139 -0.257142 -0.258429 0.342283 -0.750490 0.287398 0.305792 0.324194 0.269331 0.264115 0.227684 0.285174 0.228494 0.227170 0.225151 0.230371 0.230261 0.229912 0.262989 0.259200 0.245568 0.00000 -7.52079181e-01 -6.92670540e-01 -1.38929374e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9116 -1.7606 -3.5312 4.3845 -144.4663 -139.4281 -150.8038 -12.9691 3.1291 -10.0739 0.4331 5.4713 -5.9044 -12.9691 3.1291 -10.0739 -7.2841 -60.8084 -26.1867 -15.8354 -68.8469 81.9989 -41.9749 -22.1163 9.0643 -8.5223 -7478.4986 -3545.4853 -1122.6849 -158.3794 291.3233 75.5612 -4.8071 131.2290 64.5200 -1660.2362 -1576.7336 -885.5374 40.2020 29.6925 -84.1285 0 -1213.866385 5.739E-9 8.711E-6 0.3219897,4.0677585,-4.3897482,-9.6421926,2.3264294,-7.4896791 C01 [X(C18H16N4O4)] -0.7520792 -0.6926705 -1.3892937 @ -0.000018140 0.000002712 -0.000001678 0.000006284 0.000001654 -0.000007359 0.000003440 0.000008092 0.000000858 -0.000017883 0.000002648 -0.000013956 -0.000012286 -0.000000999 0.000016818 -0.000003156 -0.000006030 -0.000010960 -0.000007019 -0.000000042 0.000004114 0.000010944 -0.000012940 0.000001263 0.000002718 0.000000426 -0.000013606 -0.000001086 0.000003456 -0.000004536 0.000021378 0.000013647 -0.000016659 0.000009106 0.000018814 0.000001305 -0.000011824 -0.000003151 0.000005259 -0.000014415 -0.000005681 0.000000764 -0.000000011 0.000002440 -0.000001946 0.000003772 -0.000002601 0.000002963 0.000004014 -0.000006269 0.000002801 -0.000001248 0.000009693 -0.000001477 0.000005645 -0.000003644 0.000000586 0.000001706 -0.000002500 0.000002884 -0.000001928 -0.000000246 0.000004747 -0.000002880 -0.000002355 0.000001636 -0.000003852 0.000005049 -0.000005262 -0.000000348 -0.000002015 0.000002484 0.000016149 0.000009948 0.000020644 -0.000012674 -0.000010565 0.000054288 -0.000003300 0.000000067 -0.000002551 0.000000518 -0.000005745 0.000002016 0.000002693 -0.000003892 -0.000002610 -0.000000718 0.000001695 0.000002732 -0.000000684 -0.000002187 -0.000000150 -0.000002110 0.000001986 -0.000000751 0.000002101 -0.000004098 0.000000350 -0.000000283 -0.000000015 -0.000000369 -0.000000573 0.000001608 0.000001183 0.000000388 -0.000001769 -0.000003185 0.000002085 0.000000616 0.000001011 -0.000000456 -0.000000647 -0.000000942 0.000001570 0.000000172 0.000003252 0.000007099 -0.000002130 -0.000017418 0.000004001 -0.000001098 -0.000020650 0.000011265 -0.000004103 -0.000007892 336.21699999999976 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000218437 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21699999999976 0 1 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14210.inp" -scrdir="/scratch/" chk=000218437-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 000218437 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 16 16 16 16 14 14 14 14 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 2 0 0 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 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 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| 0.000157 0.000043 0.112964 0.026291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.1019777836 292 688 292 92 92 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 42 42 42 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 0 0 0 0 0 0 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009234 0.000000 2.992035 4.862524 0.000000 2.324591 3.524233 3.887192 0.000000 6.043597 5.950663 4.999810 4.728084 0.000000 5.180491 4.639055 4.684320 3.960134 1.397703 0.000000 3.563174 2.320657 4.082694 3.093968 3.659765 2.341974 0.000000 3.560206 4.199075 2.333329 3.175642 2.804008 2.352776 2.425263 0.000000 6.790375 6.707700 5.182905 5.843504 1.436590 2.417640 4.419947 3.264789 0.000000 6.370296 6.646478 5.518675 4.679166 1.435454 2.416063 4.503668 3.527586 2.552870 0.000000 1.492522 2.468154 2.426532 2.732740 5.135698 4.199682 2.482046 2.555186 5.708075 5.760485 0.000000 3.895609 3.607791 3.508855 3.118931 2.434824 1.386133 1.410586 1.318519 3.188710 3.317973 2.825156 0.000000 2.491643 1.255063 3.774882 2.830957 4.877655 3.651241 1.403772 2.945934 5.597220 5.597298 1.540743 2.466808 0.000000 2.517281 3.819312 1.258246 3.046664 4.198939 3.630731 2.832186 1.397478 4.587621 4.816670 1.565539 2.349536 2.641719 0.000000 7.329965 7.723158 5.269486 6.488124 2.477344 3.634236 5.511187 3.823560 1.418349 3.054391 6.348212 4.171370 6.535913 4.995219 0.000000 7.740543 8.051941 6.687953 6.013538 2.468666 3.669157 5.878549 4.821565 3.065206 1.421694 7.147877 4.683922 7.009696 6.111368 3.185100 0.000000 7.339927 6.761702 5.806936 6.622061 2.471308 2.893655 4.554184 3.930095 1.418279 3.772003 6.075404 3.622777 5.772315 5.143432 2.452751 4.251268 0.000000 5.636927 6.194199 5.317422 3.668527 2.481444 2.847627 4.353939 3.542623 3.769533 1.420208 5.335381 3.362019 5.217978 4.591247 4.240123 2.457477 4.951007 0.000000 8.319801 8.662429 5.975650 7.728416 3.763198 4.796742 6.510378 4.838578 2.446619 4.440964 7.241969 5.250518 7.491412 5.863217 1.409755 4.404886 2.821367 5.649637 0.000000 8.377080 8.913906 7.516622 6.468564 3.758125 4.821081 6.879213 5.825678 4.452360 2.450886 8.000410 5.743570 7.912817 7.007307 4.409654 1.409381 5.660499 2.828644 5.574549 0.000000 8.318827 7.813577 6.440805 7.835235 3.762079 4.265553 5.721069 4.915165 2.450236 4.963841 6.994953 4.823116 6.830461 5.979160 2.826425 5.232221 1.410921 6.200449 2.440319 6.611809 0.000000 6.503028 7.291988 6.345252 4.394481 3.765755 4.232125 5.641440 4.833185 4.961555 2.447871 6.449085 4.736677 6.392883 5.745814 5.221730 2.822449 6.199865 1.411793 6.600292 2.439111 7.397936 0.000000 8.781845 8.713584 6.531784 8.339761 4.274702 5.062404 6.611800 5.319020 2.838126 5.243056 7.543587 5.534234 7.632384 6.316001 2.455568 5.302463 2.452639 6.502962 1.415007 6.581630 1.413856 7.578998 0.000000 7.843855 8.591094 7.378725 5.790438 4.275007 5.058701 6.790766 5.843410 5.250105 2.840475 7.709390 5.777639 7.658386 6.863292 5.303987 2.454347 6.509733 2.458179 6.580465 1.415318 7.587212 1.413391 7.625637 0.000000 1.401943 3.507623 3.664291 1.252775 5.749023 4.967681 3.721528 3.712728 6.725322 5.783020 2.451868 3.906261 2.983490 3.080390 7.272441 7.112132 7.454429 4.807632 8.421737 7.562300 8.571184 5.472611 9.021772 6.855753 0.000000 2.392018 4.675194 4.686052 2.474911 7.073922 6.385729 5.203306 5.109520 8.082394 6.917313 3.773228 5.387100 4.380070 4.385732 8.519642 8.158232 8.895428 5.786063 9.680059 8.407715 10.003315 6.155628 10.374976 7.514944 1.506732 0.000000 2.029392 2.749211 2.650774 3.785171 5.962009 5.032837 3.212162 3.316189 6.349082 6.708268 1.102616 3.656123 2.157097 2.174657 6.941205 8.072997 6.559071 6.381736 7.675667 8.985495 7.321586 7.518779 7.859175 8.753512 3.301084 4.418861 0.000000 5.643172 4.649564 5.564815 4.254015 2.071047 1.025046 2.512945 3.264483 3.127455 2.836757 4.729976 2.095560 3.876112 4.432778 4.433206 3.967821 3.375859 3.159746 5.567425 5.029830 4.774548 4.420044 5.719272 5.225926 5.334115 6.719223 5.571719 0.000000 4.393130 2.506551 5.104561 3.731355 3.930703 2.533692 1.025610 3.335183 4.732900 4.783581 3.408217 2.131987 2.065616 3.855956 5.971728 6.088385 4.689539 4.694903 6.959401 7.089785 5.897614 5.942306 6.939561 7.038369 4.447229 5.869210 4.056385 2.289234 0.000000 7.176706 7.933544 5.127743 6.212286 2.703965 3.934051 5.785400 3.866162 2.179033 2.781422 6.385823 4.382240 6.714291 4.966466 1.093759 2.815052 3.442648 3.785977 2.178383 3.815482 3.919482 4.579685 3.446790 4.603427 6.983978 8.107744 7.058009 4.762160 6.329137 0.000000 8.432145 8.579021 7.133276 6.855465 2.691089 3.999497 6.314427 5.248448 2.793413 2.183451 7.688603 5.102403 7.524422 6.587923 2.804692 1.094370 3.802972 3.448657 3.797430 2.176439 4.591514 3.916680 4.594270 3.445478 7.931746 9.056476 8.536956 4.299865 6.477952 2.691587 0.000000 7.224978 6.214902 6.102020 6.478260 2.695362 2.641290 4.077216 4.079019 2.180731 4.046782 5.929994 3.435503 5.362209 5.259741 3.444819 4.673082 1.095231 5.090816 3.916598 6.057537 2.178062 6.381578 3.444644 6.803857 7.340751 8.817478 6.413912 2.841112 4.001594 4.346884 4.331440 0.000000 4.595502 5.187267 4.636171 2.593450 2.732386 2.586027 3.523899 2.925484 4.053249 2.193345 4.357601 2.700394 4.233726 3.803211 4.659981 3.455714 5.106814 1.094020 6.045749 3.922146 6.394324 2.169763 6.803308 3.441956 3.758217 4.816130 5.432697 2.925562 3.954233 4.298971 4.362665 5.127755 0.000000 8.898564 9.512371 6.366887 8.364924 4.641384 5.737069 7.411607 5.535846 3.435324 5.110119 7.907495 6.110870 8.310214 6.444911 2.166873 4.921895 3.916812 6.245827 1.095587 5.917097 3.435577 7.055280 2.180247 6.923311 8.995359 10.165813 8.313331 6.545732 7.928836 2.498450 4.329239 5.012030 6.692956 0.000000 9.453447 9.981561 8.470215 7.559957 4.633154 5.775327 7.909673 6.819437 5.122749 3.439697 9.058868 6.756513 8.976904 8.015748 4.926885 2.166904 6.258813 3.924405 5.915876 1.095800 7.068267 3.435532 6.923573 2.181672 8.643866 9.458408 10.026115 5.955621 8.089008 4.350718 2.495438 6.713471 5.017939 6.142060 0.000000 8.909289 8.109296 7.142918 8.547623 4.639534 4.936611 6.152112 5.664688 3.439857 5.902812 7.514221 5.455354 7.236397 6.644652 3.922211 6.192471 2.170594 7.115419 3.436281 7.577541 1.095811 8.344397 2.179690 8.558710 9.253056 10.718308 7.738921 5.315152 6.216262 5.015152 5.523614 2.500188 7.249256 4.345813 8.014332 0.000000 6.293022 7.266954 6.532785 4.120442 4.643751 4.885450 5.912488 5.252916 5.895563 3.435340 6.485052 5.179982 6.467548 5.957838 6.176025 3.918006 7.110847 2.165867 7.560488 3.435650 8.339993 1.095599 8.545857 2.179769 5.111222 5.563046 7.570104 5.025109 6.231460 5.502473 5.012244 7.230311 2.479818 7.994557 4.347000 9.272073 0.000000 9.662994 9.600033 7.283348 9.354461 5.369710 6.129245 7.572850 6.276288 3.933135 6.315629 8.401314 6.543966 8.540467 7.173165 3.447207 6.296607 3.445382 7.577924 2.183682 7.529283 2.182724 8.625994 1.095010 8.617192 9.981685 11.324790 8.621743 6.772552 7.899527 4.351128 5.527304 4.349938 7.880675 2.516857 7.785571 2.516347 9.596798 0.000000 8.596384 9.462343 8.245490 6.505145 5.369948 6.125002 7.770493 6.842055 6.323433 3.935491 8.593854 6.805310 8.572516 7.785793 6.299710 3.446410 7.585450 3.450005 7.529770 2.184155 8.635335 2.183076 8.618414 1.095017 7.518448 8.005972 9.649483 6.248989 8.007871 5.539145 4.349940 7.882813 4.343539 7.787526 2.519023 9.610930 2.518011 9.581832 0.000000 2.779910 5.481017 4.455419 3.078310 7.308906 6.789856 5.805230 5.253618 8.217595 7.093112 4.129733 5.775462 5.028336 4.446259 8.473722 8.261451 9.118699 5.994940 9.581392 8.460929 10.145535 6.290993 10.370461 7.574141 2.141963 1.105154 4.697741 7.253017 6.576717 7.969979 9.152170 9.168910 5.116670 9.956379 9.474730 10.916460 5.711604 11.281260 8.023737 0.000000 2.546825 4.612888 5.185558 3.261487 7.902199 7.093994 5.610022 5.784817 8.872584 7.861469 4.010316 6.008988 4.572976 4.908762 9.366848 9.145324 9.576924 6.772570 10.480010 9.449987 10.658848 7.200651 11.089423 8.575654 2.157215 1.101645 4.436843 7.382708 6.227627 9.023568 10.015366 9.432056 5.760460 10.991308 10.511142 11.304225 6.608716 12.013824 9.075383 1.779592 0.000000 3.322384 5.184199 5.527708 2.653525 7.226069 6.578907 5.597669 5.626302 8.361065 6.890073 4.580756 5.761008 4.943326 5.126150 8.830168 8.060031 9.236827 5.629939 10.072074 8.156521 10.422768 5.789824 10.816144 7.134389 2.145190 1.099413 5.338283 6.800736 6.144577 8.363846 9.026569 9.128708 4.726919 10.569031 9.186136 11.166098 5.051936 11.808500 7.517879 1.795594 1.809114 0.000000 C18H16N4O4 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 0 0 0 0 0 0 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:26,23,24,19,21,20,22,15,17,16,18,25,9,10,11,13,14,12,7,8,6,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:42OO1O1O1NNNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s5;s1;s6s7s8;s2s7s11;s3s8s11;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s1s4;s25;s11;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2814202 0.1510289 0.1167892 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= 17766 NPrTT= 92400 LenC2= 15165 LenP2D= 47113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 279 280 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1213.26819385344 -1212.02073614991 1.247457703534 -1213.02688571880 -1.006149568894 -1213.52421650538 -0.497330786579 -1213.78458267831 -0.260366172925 -1213.85112525003 -0.066542571725 -1213.86159215953 -0.010466909492 -1213.86595123342 -0.004359073899 -1213.86647438566 -0.000523152235 -1213.86656965782 -0.000095272162 -1213.86659818083 -0.000028523011 -1213.86640202966 0.000196151168 -1213.86639611566 0.000005914006 -1213.86640350107 -0.000007385415 -1213.86640345275 0.000000048323 -1213.86640363212 -0.000000179369 -1213.86640365950 -0.000000027384 -1213.86640366145 -0.000000001944 -1213.86640366141 0.000000000039 -1213.86640366149 -0.000000000082 -1213.86640366 20 1.208214195902e+03 -7.396756451710e+03 2.692573874363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589354. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.98D+02 1.29D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.27D+02 2.58D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.29D+00 1.24D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 9.22D-04 3.26D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 107 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 2.80D-07 3.60D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.36D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.28D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.336 -12.712 271.556 10.054 6.526 185.144 500.946 -9.864 491.058 17.867 6.857 427.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5506.700S 2017-11-29T06:55:33.000+01:00 -18.83017 -18.78480 -18.78134 -18.75498 -14.09805 -14.08405 -14.07563 -14.00727 -10.05587 -10.05170 -10.04943 -10.01731 -9.99748 -9.95753 -9.95709 -9.92063 -9.91237 -9.91205 -9.91127 -9.90989 -9.90970 -9.90950 -9.90755 -9.90667 -9.90633 -9.90558 -1.03506 -1.00144 -0.98309 -0.96308 -0.95024 -0.92104 -0.84684 -0.81938 -0.78354 -0.76283 -0.73303 -0.69518 -0.69056 -0.68129 -0.67802 -0.66491 -0.63001 -0.60746 -0.57948 -0.57426 -0.56239 -0.54874 -0.54071 -0.53592 -0.50683 -0.50502 -0.49838 -0.49246 -0.46577 -0.45018 -0.44810 -0.43650 -0.43105 -0.42716 -0.40999 -0.40544 -0.39885 -0.39576 -0.39382 -0.39183 -0.38100 -0.37972 -0.37696 -0.37397 -0.36711 -0.34816 -0.34576 -0.34092 -0.33210 -0.32965 -0.32669 -0.31887 -0.30976 -0.30697 -0.29222 -0.28402 -0.27357 -0.25423 -0.25152 -0.24293 -0.24007 -0.23379 -0.23169 -0.22753 -0.21100 -0.17982 -0.11292 -0.06804 -0.05645 -0.05111 -0.04581 -0.03628 -0.02420 -0.00843 0.00701 0.05335 0.06020 0.07606 0.08438 0.08729 0.09897 0.09987 0.10494 0.10804 0.12331 0.12498 0.12820 0.12974 0.13504 0.13744 0.13950 0.14112 0.14747 0.14961 0.15366 0.15623 0.16243 0.16866 0.16970 0.17238 0.18382 0.20342 0.20991 0.21522 0.21916 0.22708 0.22862 0.23988 0.24565 0.24787 0.25077 0.25506 0.25930 0.26706 0.26908 0.27171 0.27540 0.28336 0.28719 0.28838 0.30494 0.31115 0.31273 0.32319 0.32921 0.33708 0.34086 0.34310 0.34572 0.34747 0.35811 0.35928 0.36142 0.36550 0.37142 0.37657 0.37807 0.38269 0.38821 0.39093 0.39477 0.40066 0.40559 0.40857 0.41176 0.41344 0.41545 0.42494 0.42712 0.43733 0.44129 0.45569 0.45901 0.46464 0.47463 0.48552 0.48773 0.49546 0.49767 0.50976 0.51335 0.52618 0.54596 0.55718 0.56561 0.57372 0.59085 0.59298 0.60469 0.60903 0.61544 0.61969 0.63139 0.63948 0.63976 0.65411 0.66468 0.67260 0.67930 0.68588 0.69980 0.71166 0.71548 0.74271 0.75125 0.76264 0.76951 0.78056 0.78841 0.80563 0.80867 0.82384 0.84318 0.85498 0.88289 0.88447 0.89030 0.90237 0.90712 0.91243 0.92188 0.92720 0.93988 0.94392 0.95923 0.96603 0.98190 0.98503 0.99269 1.01422 1.01903 1.03085 1.04382 1.05795 1.05852 1.07461 1.09045 1.09485 1.12132 1.13095 1.14128 1.14533 1.19525 1.20359 1.23682 1.26157 1.27657 1.30300 1.34272 1.37137 1.42772 1.45000 1.47760 1.51407 1.52995 1.56042 1.59671 1.71295 1.73676 1.75800 22.27427 22.33211 22.34017 22.36783 22.43368 22.45845 22.54265 22.55058 22.55681 22.56181 22.56634 22.59965 22.63114 22.63617 22.67028 22.69064 22.76794 22.77616 31.42017 31.48882 31.54241 31.54770 41.47928 41.50953 41.55303 41.55978 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 33 34 35 36 37 38 39 40 41 42 O O O O N N N N C C 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 H H H -0.218762 -0.197787 -0.180858 -0.259971 -0.254037 -0.404150 -0.393932 0.042820 0.463497 0.408117 -0.250658 0.273074 0.152498 0.020026 -0.366808 -0.388269 -0.390792 -0.380959 -0.210957 -0.212335 -0.200781 -0.228110 -0.257200 -0.258419 0.342252 -0.750572 0.287396 0.305780 0.324190 0.269358 0.264113 0.227759 0.285268 0.228499 0.227203 0.225132 0.230354 0.230294 0.229901 0.263009 0.259228 0.245587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C C C C C C C C C C C C C -0.218762 -0.197787 -0.180858 -0.259971 -0.254037 -0.098370 -0.069742 0.042820 0.463497 0.408117 0.036738 0.273074 0.152498 0.020026 -0.097450 -0.124156 -0.163032 -0.095691 0.017542 0.014868 0.024352 0.002244 -0.026906 -0.028518 0.342252 0.017252 0.00000 6.50385713e-01 6.28005925e-01 -1.46891652e+00 2.86336167e+02 -1.27115163e+01 2.71556056e+02 1.00536101e+01 6.52620800e+00 1.85144249e+02 -4.0669 -0.0006 -0.0002 0.0006 1.9660 6.5656 20.4956 23.3979 27.6211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4037 23.2825 27.5575 35.9382 42.8551 62.8421 65.8744 71.5136 85.4388 94.8890 113.5995 139.2301 166.8228 179.1939 217.0582 226.5309 247.2184 263.6851 284.2586 314.1417 341.5058 370.0127 403.1956 404.8145 406.1067 410.9993 451.9223 462.4869 475.7997 485.7690 508.8295 560.3479 564.8402 580.9362 609.7132 612.0530 618.5392 618.8231 636.2233 680.4844 688.5794 692.5851 697.6729 702.2835 742.8246 756.1878 765.6684 778.2874 796.4338 831.7918 845.0608 880.0671 899.3558 912.7470 913.9144 926.5832 967.3550 967.4702 975.3134 983.2555 986.0170 988.1189 991.0604 998.1239 1012.7632 1023.9696 1028.0254 1046.0300 1084.1560 1091.5833 1120.2492 1171.2430 1172.8960 1184.1899 1192.6978 1196.6376 1201.7737 1223.3386 1245.2228 1271.5257 1292.7435 1295.3726 1303.0167 1322.6988 1335.2174 1377.7749 1386.3276 1388.2099 1418.5762 1440.7439 1450.4327 1450.9435 1453.6598 1478.9467 1484.8601 1505.0502 1566.1636 1587.0333 1595.5263 1605.6479 1612.8211 1634.0511 1644.2244 1652.0220 3009.7966 3077.7335 3102.1097 3127.7080 3129.5680 3136.8794 3138.9296 3146.7178 3149.4100 3154.9204 3162.3771 3163.6342 3172.5510 3174.1028 3470.3634 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