Gaussian 09 GINC-KIMIK2020 CBGUSER 000295625 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7932.inp" -scrdir="/scratch/" chk=000295625.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 000295625 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 16 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 14 14 15 15 16 16 17 18 18 18 6 26 12 18 10 12 6 7 11 19 8 12 9 20 21 10 22 23 10 24 25 13 14 15 27 16 28 17 29 17 30 31 32 33 34 1.4242 0.9926 1.3717 1.455 1.2092 1.2048 1.5532 1.5391 1.5111 1.1238 1.5288 1.5531 1.5264 1.1072 1.1117 1.5167 1.1184 1.1138 1.5126 1.1102 1.112 1.4036 1.4029 1.3974 1.0889 1.3973 1.0909 1.3985 1.0892 1.3983 1.0894 1.0885 1.0945 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 3 3 8 5 5 13 2 2 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 32 32 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 26 18 7 11 19 11 19 19 5 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 8 9 9 13 14 14 4 6 6 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 111.382 116.786 108.7273 112.1543 106.7832 111.6417 108.3198 109.0304 111.9891 104.7117 106.9033 113.2835 109.287 110.423 110.9237 109.9443 109.6646 110.2735 109.6686 106.2565 115.4552 108.6221 110.509 108.1541 108.3592 105.2297 112.5932 111.0207 110.184 108.6084 109.1788 104.9552 120.4142 121.5304 117.9597 119.3045 121.2425 119.4529 123.222 110.0463 126.7252 120.1569 120.2299 119.6132 120.2075 119.9618 119.8306 120.2174 119.8389 119.9437 120.1952 119.827 119.9778 119.7702 120.1148 120.115 108.8804 110.0151 102.6305 110.7472 112.0546 112.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 18 18 12 12 12 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 7 7 19 19 1 1 1 5 5 5 12 12 12 1 1 5 5 8 8 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 5 5 14 14 5 5 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 12 12 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 8 12 4 6 32 33 34 1 8 12 1 8 12 1 8 12 9 20 21 9 20 21 9 20 21 13 14 13 14 13 14 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 3 9 3 9 3 9 3 8 3 8 3 8 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -76.2788 160.5759 43.3914 1.0981 -179.7755 70.2414 -51.2945 -170.8562 -63.2496 54.9099 178.4873 60.7021 178.8616 -57.561 -179.9229 -61.7634 61.814 -62.145 175.6214 59.1395 173.599 51.3655 -65.1165 53.5396 -68.6939 174.8241 106.3931 -73.6746 -131.2971 48.6353 -11.6562 168.2761 81.7927 -39.8444 -154.8058 -40.5127 -162.1498 82.8889 -163.4647 74.8982 -40.0631 165.8572 -15.0546 -72.7469 106.3413 52.5052 -128.4066 54.5725 -67.4444 176.7184 176.6142 54.5973 -61.2399 -66.7097 171.2734 55.4362 -150.516 32.9859 -28.6276 154.8743 84.9563 -91.5418 143.7922 -39.7509 -92.8366 83.6203 21.0804 -162.4627 179.952 -0.1256 0.0184 179.9408 -179.9773 -0.0917 -0.045 179.8405 0.0103 179.927 -179.9126 0.0041 0.0431 -179.912 -179.8426 0.2023 -0.0126 179.888 -179.9292 -0.0285 -0.0141 -179.9147 179.941 0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9127 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.49D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00308 0.00582 0.00633 0.00669 0.00933 0.01267 0.01515 0.01685 0.02042 0.02066 0.02085 0.02107 0.02110 0.02114 0.02118 0.02120 0.02185 0.02308 0.03541 0.03868 0.04135 0.04463 0.04628 0.04955 0.05209 0.05500 0.05905 0.06037 0.07518 0.07831 0.08185 0.08283 0.09261 0.09439 0.09469 0.10235 0.10517 0.10674 0.13317 0.15424 0.15940 0.15996 0.15996 0.16000 0.16002 0.16005 0.16021 0.16234 0.16555 0.17012 0.17801 0.21582 0.22001 0.22015 0.23550 0.23645 0.24939 0.25272 0.25352 0.25511 0.26187 0.27468 0.27682 0.28153 0.29656 0.30423 0.30471 0.31297 0.31659 0.31983 0.32258 0.32474 0.32577 0.32652 0.32897 0.34248 0.34272 0.34347 0.34835 0.34895 0.34930 0.34973 0.35052 0.37982 0.40785 0.41634 0.41882 0.45305 0.45819 0.45926 0.47240 0.49110 0.51160 0.89629 1.00690 RFO step: Lambda=-4.62299446D-07. 1 2 3 0.00120382 0.00000145 0.00000000 0.00000137 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.76434 1.88589 2.60804 2.81144 2.37587 2.37310 2.97539 2.92828 2.88545 2.09524 2.93821 2.90764 2.92940 2.08850 2.08672 2.89530 2.08401 2.09383 2.88479 2.10099 2.08488 2.68173 2.68455 2.67062 2.07411 2.66919 2.06805 2.67122 2.07128 2.67258 2.07121 2.07074 2.08304 2.08311 2.07556 1.87871 2.02192 1.88897 1.96856 1.85010 1.97227 1.89589 1.88296 1.91622 1.88221 1.88082 1.92982 1.92919 1.92433 1.95200 1.90694 1.90394 1.91558 1.90625 1.87760 1.95999 1.92332 1.89910 1.89681 1.88797 1.89534 1.96679 1.90193 1.95055 1.86868 1.89648 1.87546 2.11818 2.13992 2.02415 2.09059 2.12529 2.06730 2.16517 1.96761 2.15041 2.11289 2.08083 2.08945 2.10458 2.08621 2.09240 2.09447 2.09292 2.09580 2.10247 2.08857 2.09214 2.08466 2.09912 2.09940 1.91986 1.91337 1.82765 1.91226 1.94386 1.94527 -2.02984 2.14955 0.07235 -0.03568 3.10499 1.02715 -1.07668 3.11765 -1.02095 1.05378 -3.09357 1.17429 -3.03417 -0.89833 -3.05213 -0.97741 1.15843 -1.04164 3.11714 1.06898 3.04849 0.92408 -1.12408 0.95965 -1.16477 3.07026 1.91859 -1.22301 -2.21502 0.92656 -0.11876 3.02282 1.16275 -0.95456 -3.03087 -0.93249 -3.04980 1.15707 -3.07117 1.09470 -0.98161 3.13061 -0.01189 -1.05856 2.08212 1.08049 -2.06201 0.90542 -1.16618 3.04697 3.02485 0.95325 -1.11678 -1.20386 3.00773 0.93769 -2.38600 0.80098 -0.25357 2.93341 1.80115 -1.29506 2.40784 -0.77976 -1.78443 1.31116 0.23628 -2.95132 3.13985 0.00450 -0.00173 -3.13708 3.14016 0.00154 -0.00144 -3.14007 0.00366 -3.13399 3.13899 0.00133 0.00270 -3.13954 3.14131 -0.00092 -0.00238 -3.14015 3.13526 -0.00251 -0.00076 3.13700 3.14147 -0.00394 0.00015 0.00004 -0.00011 0.00001 -0.00017 -0.00028 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00004 -0.00009 0.00000 0.00001 -0.00008 0.00003 0.00003 -0.00006 0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 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0.00002 -0.00005 -0.00007 0.00006 0.00009 -0.00007 -0.00148 -0.00127 -0.00150 0.00052 0.00051 -0.00313 -0.00319 -0.00304 0.00020 -0.00009 0.00015 -0.00014 -0.00044 -0.00020 0.00016 -0.00013 0.00010 -0.00003 -0.00014 0.00002 0.00040 0.00029 0.00045 0.00013 0.00003 0.00018 0.00014 0.00065 -0.00017 0.00035 -0.00008 0.00044 0.00050 0.00043 0.00102 0.00117 0.00111 0.00170 0.00089 0.00082 0.00141 0.00103 0.00102 0.00054 0.00053 0.00081 0.00080 -0.00113 -0.00173 -0.00101 -0.00107 -0.00167 -0.00095 -0.00119 -0.00179 -0.00107 -0.00394 -0.00244 -0.00384 -0.00234 -0.00472 -0.00322 0.00391 0.00240 0.00449 0.00298 0.00379 0.00228 0.00021 0.00022 -0.00029 -0.00028 -0.00030 0.00007 0.00021 0.00058 0.00016 0.00011 0.00015 0.00010 0.00000 -0.00002 -0.00038 -0.00040 0.00005 -0.00010 0.00010 -0.00006 -0.00013 0.00002 -0.00011 0.00005 2.76475 1.88592 2.60813 2.81139 2.37591 2.37289 2.97504 2.92839 2.88542 2.09531 2.93823 2.90772 2.92919 2.08847 2.08675 2.89505 2.08407 2.09392 2.88456 2.10102 2.08499 2.68174 2.68446 2.67063 2.07405 2.66920 2.06807 2.67124 2.07128 2.67256 2.07120 2.07073 2.08301 2.08310 2.07555 1.87852 2.02202 1.88897 1.96829 1.85025 1.97214 1.89587 1.88326 1.91561 1.88223 1.88111 1.92993 1.92933 1.92438 1.95215 1.90689 1.90392 1.91561 1.90621 1.87750 1.96063 1.92317 1.89946 1.89660 1.88787 1.89475 1.96732 1.90207 1.95044 1.86883 1.89634 1.87486 2.11793 2.13958 2.02467 2.09071 2.12506 2.06742 2.16497 1.96772 2.15050 2.11278 2.08094 2.08945 2.10456 2.08620 2.09242 2.09448 2.09292 2.09578 2.10243 2.08861 2.09214 2.08470 2.09911 2.09937 1.91989 1.91333 1.82758 1.91232 1.94396 1.94520 -2.03133 2.14828 0.07084 -0.03516 3.10550 1.02403 -1.07987 3.11461 -1.02074 1.05369 -3.09342 1.17415 -3.03461 -0.89853 -3.05198 -0.97754 1.15853 -1.04167 3.11700 1.06900 3.04889 0.92437 -1.12363 0.95978 -1.16474 3.07044 1.91873 -1.22236 -2.21519 0.92691 -0.11884 3.02326 1.16325 -0.95413 -3.02985 -0.93132 -3.04870 1.15877 -3.07028 1.09552 -0.98020 3.13164 -0.01087 -1.05802 2.08265 1.08130 -2.06122 0.90429 -1.16791 3.04596 3.02378 0.95158 -1.11773 -1.20505 3.00594 0.93663 -2.38994 0.79854 -0.25741 2.93106 1.79643 -1.29828 2.41176 -0.77736 -1.77993 1.31414 0.24008 -2.94904 3.14006 0.00472 -0.00202 -3.13736 3.13986 0.00161 -0.00124 -3.13948 0.00382 -3.13388 3.13914 0.00144 0.00270 -3.13956 3.14093 -0.00133 -0.00233 -3.14026 3.13536 -0.00256 -0.00089 3.13703 3.14137 -0.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000036 0.007357 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.712679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 13 13 14 14 15 15 16 16 17 18 18 18 6 26 12 18 10 12 6 7 11 19 8 12 9 20 21 10 22 23 10 24 25 13 14 15 27 16 28 17 29 17 30 31 32 33 34 1.4628 0.998 1.3801 1.4877 1.2573 1.2558 1.5745 1.5496 1.5269 1.1088 1.5548 1.5387 1.5502 1.1052 1.1042 1.5321 1.1028 1.108 1.5266 1.1118 1.1033 1.4191 1.4206 1.4132 1.0976 1.4125 1.0944 1.4136 1.0961 1.4143 1.096 1.0958 1.1023 1.1023 1.0983 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 3 3 8 5 5 13 2 2 4 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 32 32 33 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 26 18 7 11 19 11 19 19 5 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 8 9 9 13 14 14 4 6 6 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 107.642 115.8472 108.2299 112.79 106.003 113.0025 108.6267 107.8859 109.7914 107.843 107.7633 110.5704 110.5344 110.256 111.8413 109.2596 109.0878 109.7549 109.2199 107.5784 112.2994 110.1979 108.8103 108.6792 108.1726 108.5952 112.689 108.9727 111.7584 107.0675 108.6605 107.4561 121.3626 122.6085 115.9751 119.7823 121.7699 118.4478 124.0551 112.7357 123.2091 121.0595 119.2228 119.7167 120.5834 119.5307 119.8856 120.004 119.9152 120.0804 120.4624 119.6665 119.871 119.4424 120.2707 120.2865 110.0001 109.6283 104.7168 109.5646 111.3753 111.4556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 18 18 12 12 12 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 7 7 19 19 1 1 1 5 5 5 12 12 12 1 1 5 5 8 8 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 5 5 14 14 5 5 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 12 12 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 8 12 4 6 32 33 34 1 8 12 1 8 12 1 8 12 9 20 21 9 20 21 9 20 21 13 14 13 14 13 14 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 10 24 25 10 24 25 10 24 25 3 9 3 9 3 9 3 8 3 8 3 8 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -116.3014 123.1601 4.1451 -2.0442 177.9031 58.8516 -61.6892 178.6283 -58.496 60.3769 -177.2484 67.2819 -173.8452 -51.4706 -174.8744 -56.0015 66.3731 -59.6814 178.5987 61.248 174.6656 52.9457 -64.405 54.9838 -66.7361 175.9132 109.9273 -70.0733 -126.9112 53.0882 -6.8043 173.1951 66.6207 -54.6924 -173.6563 -53.4277 -174.7409 66.2953 -175.9651 62.7218 -56.2421 179.3709 -0.6812 -60.651 119.2968 61.9075 -118.1447 51.8767 -66.817 174.5786 173.3111 54.6175 -63.9869 -68.976 172.3303 53.7259 -136.7079 45.8925 -14.5285 168.0719 103.1983 -74.2012 137.9593 -44.6768 -102.2402 75.1238 13.5381 -169.0979 179.9003 0.2577 -0.0992 -179.7417 179.9179 0.088 -0.0827 -179.9126 0.2099 -179.5643 179.8507 0.0764 0.1547 -179.8822 179.984 -0.0529 -0.1365 -179.9174 179.6373 -0.1436 -0.0438 179.7371 179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586588 0.000000 3.955666 5.093805 0.000000 2.733371 2.268021 5.859102 0.000000 2.469246 3.020253 4.160260 3.412200 0.000000 1.424194 2.398792 3.641477 2.470110 1.553175 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AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667306 0.000000 3.783466 5.391242 0.000000 2.694618 2.328691 5.708468 0.000000 2.485692 2.973489 4.219753 3.537733 0.000000 1.462827 2.431787 3.630265 2.461917 1.574506 0.000000 2.910215 4.406010 3.642587 4.810173 1.549577 2.531158 0.000000 2.439508 2.968712 2.435812 3.510192 2.572332 1.554834 2.992690 0.000000 3.514409 4.773215 2.445341 5.460656 2.567405 2.998790 1.550173 2.593569 0.000000 3.010161 4.359944 1.257257 4.849770 2.987511 2.563739 2.561064 1.532127 1.526567 0.000000 3.076028 3.443997 5.650864 3.583914 1.526913 2.583222 2.565510 3.941049 3.935440 4.454698 0.000000 2.425015 1.380114 4.896781 1.255791 2.558536 1.538659 3.903024 2.538015 4.435343 3.911326 2.975148 0.000000 4.333942 3.509567 6.758561 4.095430 2.549101 3.594163 3.702993 4.852521 4.948584 5.516469 1.419110 3.510538 0.000000 3.099484 4.522205 6.160983 3.936117 2.575599 3.269956 3.117797 4.718618 4.608339 5.093594 1.420601 3.716161 2.439805 0.000000 5.307754 4.608948 8.067216 4.830424 3.857361 4.802046 4.884027 6.168189 6.243818 6.842696 2.465869 4.546906 1.413229 2.825213 0.000000 4.352367 5.415889 7.570508 4.689841 3.870810 4.559474 4.453586 6.059544 5.975333 6.503405 2.460700 4.702143 2.815443 1.412475 2.442052 0.000000 5.319215 5.459747 8.425511 5.096823 4.378993 5.200921 5.193701 6.686349 6.683826 7.268906 2.852266 5.061155 2.448113 2.453713 1.413551 1.414266 0.000000 4.855361 1.487749 6.775983 2.748545 4.337189 3.806088 5.830286 4.358798 6.258210 5.806339 4.468676 2.430730 4.188789 5.443055 4.970072 6.060933 5.860808 0.000000 3.405224 2.666337 4.470995 3.954939 1.108751 2.161239 2.174405 2.721707 2.755343 3.219756 2.144921 2.799465 2.581911 3.455883 3.992902 4.603638 4.824056 4.005800 0.000000 3.912170 5.069259 4.535621 5.637359 2.180002 3.498104 1.105187 4.003627 2.186917 3.505501 2.756965 4.723340 3.651860 3.294241 4.713907 4.440556 5.046879 6.427468 2.543920 0.000000 2.536785 4.954817 3.753070 4.840310 2.177078 2.756743 1.104245 3.368597 2.179313 2.877464 2.843238 4.164909 4.175438 2.873627 5.183562 4.202304 5.199165 6.339350 3.083752 1.782677 0.000000 2.650819 3.369930 2.553910 3.484172 3.532275 2.194935 3.955619 1.102810 3.507552 2.155431 4.764921 2.806772 5.691595 5.388219 6.938268 6.687428 7.374186 4.559782 3.756836 5.014125 4.130897 0.000000 3.393101 2.607021 3.031186 3.863170 2.847399 2.180860 3.455588 1.108007 2.947641 2.152671 4.214886 2.734629 4.843673 5.241452 6.211256 6.522976 6.943232 3.945438 2.541954 4.299824 4.093990 1.795317 0.000000 4.319919 4.724830 3.021840 5.864436 2.859095 3.476480 2.181695 2.940279 1.111797 2.136064 4.229659 4.711435 4.971339 5.152261 6.316856 6.458472 6.963629 6.162392 2.596988 2.478498 3.088999 3.928977 2.866833 0.000000 4.205112 5.866016 2.569138 6.410066 3.533093 3.964398 2.210927 3.510382 1.103270 2.150668 4.766128 5.454779 5.832258 5.241326 7.056140 6.574076 7.380694 7.352746 3.798417 2.576518 2.503527 4.278374 3.937721 1.785833 0.000000 0.997972 3.666154 4.642985 2.077314 3.103318 2.005164 3.785029 3.108061 4.485408 3.921823 3.337005 2.294701 4.453781 3.195767 5.252470 4.231613 5.162863 4.609269 3.976946 4.718224 3.397875 3.112025 3.965527 5.233564 5.201562 0.000000 4.800570 3.163256 6.743328 4.366608 2.738136 3.764408 3.953384 4.768602 4.942226 5.489053 2.177008 3.582446 1.097569 3.434566 2.177083 3.913006 3.440730 3.793510 2.303959 3.891282 4.653278 5.650253 4.510569 4.732210 5.893656 4.991675 0.000000 2.593278 4.946823 5.639188 4.094236 2.785503 3.197360 2.927152 4.526584 4.324386 4.711642 2.179059 3.932978 3.433415 1.094367 3.919569 2.175579 3.442973 5.988256 3.836977 3.281598 2.315516 5.096089 5.245625 5.071425 4.813183 2.790118 4.340988 0.000000 6.298065 5.082265 8.934855 5.539906 4.726528 5.668572 5.795038 6.958745 7.077867 7.691446 3.455017 5.256432 2.177988 3.921259 1.096075 3.437756 2.180052 5.204451 4.663078 5.555916 6.192576 7.734122 6.865369 7.021098 7.915957 6.215955 2.503943 5.015620 0.000000 4.821748 6.341673 8.127645 5.318259 4.748380 5.301140 5.145036 6.788366 6.656702 7.151395 3.449997 5.493248 3.911468 2.174596 3.436199 1.096035 2.178412 6.962280 5.577849 5.144391 4.690095 7.331348 7.363433 7.250762 7.143969 4.626221 5.009033 2.500251 4.345318 0.000000 6.313300 6.407150 9.503481 5.947237 5.474767 6.261848 6.255013 7.762055 7.759030 8.356786 3.948050 6.033122 3.442787 3.446754 2.181855 2.182668 1.095788 6.650624 5.896943 6.053738 6.214797 8.419316 8.015087 8.035377 8.425259 6.078721 4.347441 4.347657 2.515294 2.512785 0.000000 5.026625 2.133130 6.903492 2.703697 5.007510 4.157503 6.439893 4.556743 6.759906 6.076542 5.231156 2.714414 5.127565 6.063488 5.875399 6.703512 6.625384 1.102296 4.796607 7.157084 6.844565 4.488022 4.234517 6.751894 7.828192 4.661618 4.833036 6.477722 6.160750 7.513739 7.389757 0.000000 5.031419 2.128462 7.443527 2.761535 4.487907 4.141229 6.033565 5.008826 6.707197 6.405319 4.236516 2.729068 3.771212 5.071979 4.275859 5.453408 5.106891 1.102336 4.280537 6.539396 6.465226 5.272630 4.733039 6.676121 7.788385 4.663346 3.534599 5.737646 4.439021 6.329151 5.793199 1.801111 0.000000 5.697416 2.061549 7.176526 3.810388 4.825051 4.492193 6.272556 4.834168 6.577001 6.206122 5.040667 3.304379 4.571478 6.166522 5.374503 6.780202 6.440916 1.098340 4.253241 6.772837 6.925288 5.116683 4.188876 6.295495 7.678278 5.569442 3.930218 6.774991 5.442518 7.746179 7.212601 1.817676 1.818578 0.000000 0.5989828 0.3342771 0.2625044 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9121 LenP2D= 30182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.535337297259 -842.493051335417 0.042285961842 -842.788776754844 -0.295725419427 -842.739797047002 0.048979707843 -842.879067644160 -0.139270597158 -842.902004174930 -0.022936530770 -842.902802553805 -0.000798378875 -842.903029362542 -0.000226808737 -842.903039702278 -0.000010339735 -842.903030364725 0.000009337552 -842.903030647852 -0.000000283127 -842.903030830756 -0.000000182904 -842.903030917584 -0.000000086828 -842.903030938324 -0.000000020740 -842.903030939418 -0.000000001094 -842.903030939499 -0.000000000081 -842.903030939542 -0.000000000043 -842.903030939516 0.000000000026 -842.903030940 18 8.397852317651e+02 -4.716645048769e+03 1.660036015809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46403409e+00 -7.28184119e-01 -1.14471578e+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 8 8 8 8 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 0.001816751 0.016262613 0.023508090 -0.009123751 0.007476354 -0.012909281 -0.074024795 0.015396591 0.017488895 0.039653918 -0.019803692 0.053607827 -0.002015235 0.000877298 -0.014366910 0.002919631 -0.019586237 -0.001270726 0.005670600 0.005624180 0.000658092 -0.008907258 -0.014160308 0.003611716 -0.001804200 0.015004572 -0.006318080 0.054998714 -0.011837646 -0.015080897 -0.010197532 -0.004596928 -0.006596103 -0.036339480 0.027933384 -0.042866901 0.000971902 -0.002965479 -0.002255752 -0.003578453 0.004974825 0.006932785 0.006811022 -0.006002714 -0.006227253 0.003439275 0.005735537 0.007479138 0.010493476 0.000441187 0.002186967 -0.000299199 -0.003512580 -0.006236045 0.001555807 0.004104349 0.007900857 0.000021897 -0.001637084 0.000013190 -0.001474079 -0.002701279 -0.003032661 0.004117180 0.003697700 -0.006603521 0.002731772 0.005436275 -0.000197802 0.001943439 -0.003241625 0.000343269 -0.001336266 -0.004959817 0.001636406 0.000214651 -0.002647784 -0.001706765 -0.002987590 -0.002431015 -0.003990796 -0.001042095 0.002710245 0.000786391 0.003242227 -0.002301184 -0.002579827 0.001663799 0.002530156 0.003250989 0.004866058 0.000302763 0.000750116 -0.000223039 -0.006205311 0.002698388 0.004756818 -0.003171955 0.000874960 0.001464036 -0.006745386 -0.001488758 0.074024795 0.014588825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.918630769544 -842.918704128388 -0.000073358844 -842.918700556816 0.000003571572 -842.918705293871 -0.000004737056 -842.918705364511 -0.000000070640 -842.918705416579 -0.000000052067 -842.918705420009 -0.000000003430 -842.918705420504 -0.000000000495 -842.918705420536 -0.000000000032 -842.918705420525 0.000000000012 -842.918705421 10 8.388517123196e+02 -4.689259119403e+03 1.646968347151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834357 -18.787562 -18.766863 -18.755659 -10.048448 -9.991770 -9.991418 -9.969227 -9.925522 -9.918967 -9.914986 -9.910623 -9.909452 -9.909401 -9.908576 -9.908395 -9.906353 -9.904803 -1.036641 -0.963253 -0.951427 -0.936752 -0.787018 -0.762380 -0.710735 -0.701373 -0.677112 -0.674093 -0.646572 -0.594131 -0.566055 -0.547880 -0.535482 -0.519495 -0.502998 -0.472598 -0.467443 -0.446111 -0.440249 -0.423694 -0.422899 -0.416899 -0.405911 -0.402040 -0.397364 -0.394457 -0.375575 -0.370261 -0.361908 -0.360518 -0.351631 -0.334496 -0.330569 -0.326113 -0.322586 -0.311093 -0.302279 -0.298936 -0.293940 -0.289338 -0.281640 -0.257593 -0.235971 -0.227012 -0.221696 -0.197552 -0.075426 -0.058796 -0.042443 -0.041556 0.017874 0.048221 0.073700 0.083633 0.087220 0.100575 0.103470 0.110189 0.122431 0.123625 0.126627 0.131624 0.136089 0.138910 0.145310 0.152865 0.157375 0.163143 0.167115 0.170339 0.175420 0.186302 0.191928 0.196001 0.201141 0.211850 0.217923 0.228394 0.235922 0.236904 0.242109 0.257494 0.261642 0.272228 0.275388 0.278300 0.287196 0.302933 0.309457 0.317641 0.323139 0.329031 0.331936 0.344480 0.349259 0.360703 0.363394 0.372185 0.380851 0.387984 0.393044 0.400942 0.406726 0.412765 0.421796 0.426028 0.444183 0.455596 0.462345 0.466489 0.478058 0.490834 0.496374 0.507097 0.511453 0.532851 0.542694 0.549117 0.568292 0.575932 0.596744 0.615938 0.623928 0.627749 0.639222 0.660239 0.676082 0.704008 0.723893 0.742819 0.760269 0.769380 0.779831 0.808326 0.821563 0.837611 0.838415 0.860600 0.865972 0.877581 0.895184 0.910026 0.917145 0.937296 0.947231 0.965763 0.985508 0.993929 0.997183 1.027603 1.035424 1.048601 1.057721 1.076704 1.088561 1.094495 1.112603 1.122589 1.152289 1.173982 1.183051 1.212363 1.237041 1.284679 1.305473 1.350721 1.380571 1.418806 1.447929 1.519929 1.649069 1.664763 1.740929 1.793454 22.307222 22.409588 22.488647 22.501330 22.544578 22.556511 22.600276 22.616224 22.643918 22.659144 22.672872 22.681048 22.705634 22.780594 41.490320 41.524615 41.542515 41.569267 29.115680 29.117001 29.117194 29.116939 15.954690 15.958923 15.956807 15.958295 15.956544 15.954727 15.953935 15.955668 15.955122 15.955615 15.955688 15.955574 15.956989 15.954295 2.480011 2.667495 2.642484 2.659908 1.487774 1.516431 1.555720 1.553840 1.603851 1.620615 1.672227 1.597461 1.479755 1.453530 1.601875 1.616394 1.566574 1.546722 1.095561 1.360048 1.704941 1.250440 1.727349 1.256106 1.256926 1.567573 1.391248 1.301872 1.198011 1.636814 1.638709 1.443204 1.473429 1.331645 1.902210 1.339771 1.460232 1.608058 1.510631 1.747127 1.676816 1.783103 2.258827 2.369694 1.804254 1.367066 1.461988 2.329849 2.221248 2.178089 1.451653 1.387127 2.058352 1.736328 1.196984 1.360328 1.538240 1.276430 1.301190 1.274648 1.298202 1.617756 1.445039 1.294553 1.258676 1.346472 1.860190 1.242016 1.399292 1.474788 1.497594 1.264706 1.756115 1.464946 1.437521 1.205689 1.457943 1.656525 1.451025 1.292831 1.283120 1.293289 1.227946 1.793677 1.697930 1.398358 2.089137 1.851857 1.681667 1.786428 1.647036 1.825521 1.907362 1.687043 1.806691 1.408055 1.748955 1.713702 1.970101 1.701199 1.672016 1.735073 2.265627 1.858108 1.993446 1.714407 2.144178 2.272165 1.893644 2.124024 2.019475 2.593737 1.987260 2.416668 2.130818 2.384605 2.611735 1.814412 2.100869 2.321566 2.007536 2.390722 2.068124 2.830678 2.272911 2.473782 2.215941 2.031587 2.529895 2.525094 2.359632 2.523319 2.526807 2.356872 2.319362 2.656449 2.729758 2.906725 2.596732 2.577222 2.782129 2.781632 2.781667 2.839482 2.908736 2.917625 2.999026 2.942830 2.999015 2.890141 3.004173 2.777339 2.861604 2.736090 2.822294 2.858057 2.793799 2.920302 2.722505 2.772831 2.685838 2.709569 2.836145 2.655239 2.764815 2.851617 2.734264 2.861123 3.076733 3.046889 3.001960 3.083575 5.074951 5.124705 5.383653 5.236622 57.412368 57.406660 57.391629 57.411418 57.410077 57.406170 57.409165 57.406950 57.386871 57.387231 57.390650 57.394249 57.391402 57.382875 105.848691 105.841750 105.843318 105.843343 8.388517123196D+02 PT3549.600S 2018-04-18T07:54:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.447336 -0.270769 -0.161405 -0.190928 -0.286116 0.176452 -0.432716 -0.593001 -0.537894 0.163285 0.517436 0.150453 -0.465293 -0.428788 -0.225999 -0.254236 -0.245140 -0.502462 0.232576 0.230981 0.231364 0.269966 0.272984 0.230888 0.253771 0.381369 0.241562 0.266963 0.229930 0.232452 0.234387 0.244667 0.247248 0.233348 0.00000 -9.99177 -9.99142 -9.96923 -9.92552 -9.91897 -9.91499 -9.91062 -9.90945 -9.90940 -9.90858 -9.90840 -9.90635 -9.90480 -1.03664 -0.96325 -0.95143 -0.93675 -0.78702 -0.76238 -0.71073 -0.70137 -0.67711 -0.67409 -0.64657 -0.59413 -0.56605 -0.54788 -0.53548 -0.51950 -0.50300 -0.47260 -0.46744 -0.44611 -0.44025 -0.42369 -0.42290 -0.41690 -0.40591 -0.40204 -0.39736 -0.39446 -0.37558 -0.37026 -0.36191 -0.36052 -0.35163 -0.33450 -0.33057 -0.32611 -0.32259 -0.31109 -0.30228 -0.29894 -0.29394 -0.28934 -0.28164 -0.25759 -0.23597 -0.22701 -0.22170 -0.19755 -0.07543 -0.05880 -0.04244 -0.04156 0.01787 0.04822 0.07370 0.08363 0.08722 0.10058 0.10347 0.11019 0.12243 0.12362 0.12663 0.13162 0.13609 0.13891 0.14531 0.15286 0.15737 0.16314 0.16711 0.17034 0.17542 0.18630 0.19193 0.19600 0.20114 0.21185 0.21792 0.22839 0.23592 0.23690 0.24211 0.25749 0.26164 0.27223 0.27539 0.27830 0.28720 0.30293 0.30946 0.31764 0.32314 0.32903 0.33194 0.34448 0.34926 0.36070 0.36339 0.37218 0.38085 0.38798 0.39304 0.40094 0.40673 0.41277 0.42180 0.42603 0.44418 0.45560 0.46234 0.46649 0.47806 0.49083 0.49637 0.50710 0.51145 0.53285 0.54269 0.54912 0.56829 0.57593 0.59674 0.61594 0.62393 0.62775 0.63922 0.66024 0.67608 0.70401 0.72389 0.74282 0.76027 0.76938 0.77983 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13232 0.85944 0.93968 0.93376 1.28931 1.17583 0.98131 0.47868 0.43186 0.24883 1.13239 0.85928 0.94977 0.89669 1.22800 1.03812 1.15371 0.44147 0.22606 0.34210 1.13256 0.85913 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0.86987 0.04496 0.19764 0.11297 1.17441 0.81410 0.75456 0.53480 0.91785 0.81212 0.87415 0.00068 0.19526 0.16442 1.17442 0.81416 0.75514 0.53865 0.93662 0.80665 0.85867 0.13884 0.15441 0.06618 1.17437 0.81430 0.75278 0.68179 0.93205 0.70768 0.98733 0.17392 0.07722 0.19631 0.51465 0.25903 0.51282 0.26174 0.51132 0.24245 0.50669 0.23217 0.50450 0.24457 0.50627 0.27428 0.50912 0.23627 0.46905 0.15330 0.51652 0.25219 0.51409 0.22032 0.51636 0.25847 0.51604 0.25831 0.51585 0.25538 0.50917 0.24090 0.50878 0.23779 0.51265 0.25091 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 O O O O 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 -0.471027 -0.267583 -0.191526 -0.243838 -0.257620 0.174894 -0.434707 -0.575446 -0.522186 0.207096 0.480492 0.178173 -0.456195 -0.387592 -0.227134 -0.242358 -0.243749 -0.497740 0.226326 0.225443 0.246229 0.261140 0.250930 0.219447 0.254608 0.377650 0.231292 0.265593 0.225174 0.225641 0.228768 0.249930 0.253429 0.236446 0.00000 1.39514717e+00 -1.12325018e+00 -1.24036292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5461 -2.8550 -3.1527 5.5376 -120.2749 -95.3633 -104.2969 6.1185 5.3949 4.8674 -13.6299 11.2817 2.3482 6.1185 5.3949 4.8674 146.3291 -54.9218 10.5655 2.8850 -40.5704 -8.0439 1.1858 3.8836 -10.7336 23.9235 -3744.8708 -1499.9907 -630.8426 263.4830 71.5782 63.9196 86.0820 17.7498 63.0793 -909.1752 -659.6828 -403.2957 28.5306 16.6894 32.3082 0 -842.9187054 5.334E-9 7.132E-5 -10.133502,8.3877023,1.7457997,4.5489383,4.0109867,3.6187949 C01 [X(C14H16O4)] 1.3951472 -1.1232502 -1.2403629 @ 0.000019132 0.000204118 0.000064825 0.000081418 0.000063521 0.000101625 0.000125510 -0.000047023 -0.000149326 -0.000075649 0.000093312 -0.000257784 0.000084344 0.000065941 0.000000536 -0.000115232 -0.000206014 -0.000024376 -0.000097873 -0.000027647 -0.000050617 0.000097845 0.000234314 -0.000063003 0.000064795 -0.000199883 0.000111137 -0.000033895 0.000023274 0.000152093 0.000047391 0.000038770 0.000045485 0.000039647 -0.000175652 0.000099694 -0.000044766 -0.000045775 -0.000024428 -0.000060348 -0.000008463 -0.000042529 0.000002486 0.000001455 0.000013685 0.000008477 -0.000004634 0.000024025 -0.000010896 0.000011387 0.000015581 0.000005158 -0.000066671 0.000021230 -0.000026712 -0.000010033 -0.000018654 0.000010209 -0.000004782 -0.000000248 -0.000004280 0.000032115 -0.000001865 -0.000032797 -0.000045554 -0.000017264 -0.000053271 -0.000076785 0.000012070 -0.000031884 0.000093129 -0.000042414 -0.000008828 0.000052398 -0.000028240 0.000000748 -0.000040501 0.000013953 0.000025713 0.000006612 0.000019809 -0.000009734 -0.000016304 0.000018833 0.000008957 0.000003659 0.000010302 -0.000000543 0.000001936 -0.000000608 -0.000005613 -0.000002991 0.000015238 -0.000000473 0.000024341 -0.000002596 -0.000006258 0.000011856 -0.000018770 -0.000002778 0.000016575 0.000002600 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295625 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18038.inp" -scrdir="/scratch/" chk=000295625-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 000295625 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 16 16 16 16 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 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 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 (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| 0.000477 0.000118 0.123055 0.029737 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.026347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.5203518673 212 496 212 66 66 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 34 34 34 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667307 0.000000 3.783467 5.391242 0.000000 2.694619 2.328691 5.708469 0.000000 2.485693 2.973489 4.219752 3.537733 0.000000 1.462827 2.431787 3.630264 2.461918 1.574506 0.000000 2.910215 4.406010 3.642586 4.810173 1.549577 2.531157 0.000000 2.439508 2.968711 2.435812 3.510192 2.572332 1.554834 2.992689 0.000000 3.514410 4.773215 2.445341 5.460657 2.567405 2.998790 1.550173 2.593569 0.000000 3.010161 4.359944 1.257257 4.849770 2.987511 2.563739 2.561063 1.532127 1.526567 0.000000 3.076027 3.443997 5.650864 3.583914 1.526913 2.583221 2.565510 3.941048 3.935441 4.454698 0.000000 2.425015 1.380113 4.896781 1.255791 2.558537 1.538659 3.903024 2.538015 4.435344 3.911326 2.975148 0.000000 4.333942 3.509567 6.758560 4.095430 2.549101 3.594163 3.702993 4.852520 4.948584 5.516468 1.419111 3.510539 0.000000 3.099484 4.522205 6.160983 3.936117 2.575599 3.269956 3.117798 4.718618 4.608340 5.093594 1.420601 3.716162 2.439805 0.000000 5.307754 4.608948 8.067215 4.830424 3.857361 4.802045 4.884027 6.168188 6.243818 6.842696 2.465869 4.546906 1.413229 2.825213 0.000000 4.352367 5.415889 7.570507 4.689840 3.870810 4.559473 4.453586 6.059543 5.975332 6.503404 2.460699 4.702143 2.815443 1.412474 2.442052 0.000000 5.319215 5.459747 8.425511 5.096824 4.378994 5.200921 5.193702 6.686349 6.683826 7.268906 2.852266 5.061156 2.448114 2.453713 1.413551 1.414266 0.000000 4.855362 1.487750 6.775984 2.748545 4.337189 3.806088 5.830286 4.358798 6.258211 5.806340 4.468677 2.430730 4.188789 5.443055 4.970072 6.060933 5.860809 0.000000 3.405225 2.666337 4.470995 3.954940 1.108751 2.161240 2.174405 2.721707 2.755343 3.219756 2.144921 2.799465 2.581911 3.455883 3.992902 4.603638 4.824056 4.005801 0.000000 3.912170 5.069260 4.535621 5.637360 2.180002 3.498104 1.105187 4.003627 2.186918 3.505501 2.756966 4.723340 3.651860 3.294241 4.713906 4.440555 5.046879 6.427468 2.543920 0.000000 2.536785 4.954817 3.753070 4.840311 2.177078 2.756743 1.104245 3.368597 2.179313 2.877463 2.843238 4.164909 4.175438 2.873628 5.183561 4.202304 5.199165 6.339350 3.083752 1.782677 0.000000 2.650819 3.369929 2.553911 3.484172 3.532275 2.194935 3.955619 1.102811 3.507553 2.155431 4.764920 2.806772 5.691595 5.388219 6.938267 6.687427 7.374187 4.559782 3.756836 5.014125 4.130897 0.000000 3.393102 2.607021 3.031186 3.863171 2.847399 2.180860 3.455587 1.108007 2.947641 2.152671 4.214885 2.734629 4.843673 5.241451 6.211256 6.522975 6.943232 3.945438 2.541954 4.299824 4.093989 1.795317 0.000000 4.319920 4.724830 3.021840 5.864437 2.859095 3.476480 2.181695 2.940279 1.111797 2.136065 4.229659 4.711436 4.971339 5.152261 6.316855 6.458472 6.963629 6.162393 2.596988 2.478498 3.088999 3.928978 2.866834 0.000000 4.205113 5.866016 2.569137 6.410067 3.533093 3.964398 2.210928 3.510382 1.103269 2.150668 4.766129 5.454779 5.832259 5.241327 7.056140 6.574076 7.380695 7.352746 3.798417 2.576519 2.503527 4.278374 3.937721 1.785833 0.000000 0.997972 3.666154 4.642986 2.077315 3.103318 2.005164 3.785028 3.108061 4.485409 3.921823 3.337005 2.294701 4.453781 3.195767 5.252469 4.231612 5.162863 4.609269 3.976947 4.718223 3.397875 3.112025 3.965527 5.233564 5.201562 0.000000 4.800570 3.163256 6.743327 4.366607 2.738136 3.764408 3.953384 4.768601 4.942226 5.489052 2.177008 3.582446 1.097568 3.434566 2.177083 3.913005 3.440730 3.793510 2.303958 3.891282 4.653277 5.650252 4.510568 4.732209 5.893656 4.991674 0.000000 2.593278 4.946824 5.639188 4.094236 2.785504 3.197360 2.927152 4.526584 4.324387 4.711642 2.179060 3.932979 3.433416 1.094367 3.919569 2.175578 3.442973 5.988257 3.836977 3.281598 2.315516 5.096089 5.245625 5.071425 4.813184 2.790117 4.340988 0.000000 6.298064 5.082265 8.934854 5.539905 4.726528 5.668571 5.795038 6.958745 7.077867 7.691446 3.455016 5.256432 2.177988 3.921258 1.096075 3.437755 2.180052 5.204450 4.663077 5.555915 6.192575 7.734121 6.865369 7.021098 7.915957 6.215954 2.503943 5.015620 0.000000 4.821748 6.341674 8.127646 5.318260 4.748381 5.301140 5.145037 6.788366 6.656702 7.151395 3.449997 5.493248 3.911469 2.174596 3.436199 1.096035 2.178412 6.962280 5.577849 5.144391 4.690095 7.331348 7.363433 7.250762 7.143970 4.626221 5.009033 2.500251 4.345317 0.000000 6.313299 6.407150 9.503481 5.947236 5.474767 6.261848 6.255013 7.762054 7.759030 8.356786 3.948050 6.033122 3.442788 3.446753 2.181855 2.182668 1.095788 6.650624 5.896942 6.053738 6.214797 8.419316 8.015087 8.035377 8.425259 6.078720 4.347441 4.347656 2.515294 2.512784 0.000000 5.026626 2.133130 6.903493 2.703697 5.007511 4.157504 6.439893 4.556743 6.759906 6.076543 5.231157 2.714414 5.127565 6.063488 5.875399 6.703513 6.625385 1.102297 4.796608 7.157085 6.844565 4.488021 4.234517 6.751895 7.828193 4.661619 4.833036 6.477723 6.160750 7.513740 7.389758 0.000000 5.031419 2.128461 7.443527 2.761534 4.487907 4.141229 6.033565 5.008825 6.707197 6.405319 4.236516 2.729067 3.771211 5.071978 4.275858 5.453408 5.106891 1.102336 4.280537 6.539395 6.465226 5.272629 4.733039 6.676121 7.788385 4.663345 3.534599 5.737646 4.439021 6.329151 5.793199 1.801112 0.000000 5.697416 2.061548 7.176526 3.810387 4.825051 4.492193 6.272555 4.834168 6.577000 6.206122 5.040667 3.304378 4.571477 6.166522 5.374502 6.780201 6.440916 1.098340 4.253241 6.772836 6.925288 5.116682 4.188875 6.295495 7.678278 5.569442 3.930218 6.774991 5.442518 7.746179 7.212601 1.817676 1.818578 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,9,7,8,11,10,5,12,6,3,4,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,13.3,15.1,16.1/rA:34OOO1O1CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s3s8s9;s5;s2s4s6;s11;s11;s13;s14;s15s16;s2;s5;s7;s7;s8;s8;s9;s9;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5989828 0.3342771 0.2625044 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9121 LenP2D= 30182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.13D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.555486160347 -842.444266574057 0.111219586290 -842.781489050781 -0.337222476724 -842.789514115365 -0.008025064583 -842.876456041632 -0.086941926267 -842.917505812255 -0.041049770623 -842.918223399411 -0.000717587156 -842.918571360736 -0.000347961325 -842.918590986501 -0.000019625765 -842.918729720253 -0.000138733752 -842.918729128626 0.000000591627 -842.918730193144 -0.000001064518 -842.918730268309 -0.000000075165 -842.918730356213 -0.000000087904 -842.918730359032 -0.000000002819 -842.918730359171 -0.000000000138 -842.918730359237 -0.000000000066 -842.918730359213 0.000000000024 -842.918730359 18 8.388517287699e+02 -4.689259187660e+03 1.646968376664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.94D+02 8.40D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 9.23D+01 2.73D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.50D-01 4.52D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.07D-04 8.13D-04. 71 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.78D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.28D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 9.41D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.409 -6.185 137.394 -0.594 -14.951 133.360 330.077 -16.614 216.711 1.443 -48.538 283.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710.900S 2018-04-18T08:05:35.000+02:00 -18.83436 -18.78756 -18.76683 -18.75565 -10.04845 -9.99177 -9.99141 -9.96922 -9.92553 -9.91898 -9.91498 -9.91063 -9.90946 -9.90941 -9.90858 -9.90839 -9.90636 -9.90480 -1.03664 -0.96325 -0.95142 -0.93674 -0.78702 -0.76238 -0.71073 -0.70138 -0.67712 -0.67409 -0.64657 -0.59413 -0.56606 -0.54789 -0.53548 -0.51949 -0.50299 -0.47260 -0.46744 -0.44611 -0.44025 -0.42370 -0.42290 -0.41690 -0.40591 -0.40204 -0.39737 -0.39446 -0.37558 -0.37026 -0.36191 -0.36052 -0.35163 -0.33450 -0.33057 -0.32611 -0.32259 -0.31109 -0.30228 -0.29893 -0.29394 -0.28933 -0.28164 -0.25759 -0.23597 -0.22702 -0.22170 -0.19755 -0.07542 -0.05879 -0.04245 -0.04157 0.01787 0.04823 0.07370 0.08363 0.08723 0.10058 0.10346 0.11018 0.12244 0.12363 0.12662 0.13162 0.13608 0.13890 0.14530 0.15286 0.15737 0.16314 0.16710 0.17035 0.17541 0.18630 0.19193 0.19595 0.20113 0.21184 0.21792 0.22839 0.23591 0.23688 0.24211 0.25749 0.26164 0.27223 0.27538 0.27829 0.28721 0.30293 0.30939 0.31763 0.32315 0.32902 0.33194 0.34444 0.34927 0.36068 0.36340 0.37212 0.38089 0.38800 0.39305 0.40097 0.40676 0.41278 0.42183 0.42601 0.44419 0.45560 0.46239 0.46649 0.47806 0.49085 0.49639 0.50712 0.51147 0.53287 0.54270 0.54913 0.56833 0.57594 0.59674 0.61594 0.62395 0.62778 0.63920 0.66022 0.67605 0.70403 0.72392 0.74281 0.76025 0.76941 0.77982 0.80833 0.82156 0.83762 0.83845 0.86060 0.86598 0.87761 0.89519 0.91004 0.91714 0.93730 0.94723 0.96577 0.98550 0.99391 0.99721 1.02759 1.03540 1.04858 1.05772 1.07670 1.08857 1.09451 1.11261 1.12259 1.15229 1.17397 1.18306 1.21235 1.23704 1.28468 1.30546 1.35072 1.38057 1.41878 1.44792 1.51993 1.64906 1.66475 1.74090 1.79344 22.30722 22.40959 22.48865 22.50133 22.54457 22.55650 22.60027 22.61622 22.64392 22.65914 22.67287 22.68104 22.70562 22.78058 41.49032 41.52462 41.54252 41.56930 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 O O O O 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 -0.471126 -0.267506 -0.191522 -0.243837 -0.257908 0.175329 -0.434779 -0.575641 -0.521954 0.207133 0.480338 0.177993 -0.456382 -0.387335 -0.227112 -0.242330 -0.243705 -0.497857 0.226452 0.225442 0.246253 0.261124 0.250957 0.219381 0.254562 0.377633 0.231402 0.265515 0.225192 0.225624 0.228754 0.249949 0.253474 0.236486 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 O O O O C C C C C C C C C C C C C C -0.093493 -0.267506 -0.191522 -0.243837 -0.031456 0.175329 0.036916 -0.063559 -0.048010 0.207133 0.480338 0.177993 -0.224980 -0.121820 -0.001920 -0.016705 -0.014951 0.242051 0.00000 -1.53044901e+00 8.65874191e-01 -1.28636166e+00 1.94409418e+02 -6.18540378e+00 1.37393875e+02 -5.93680725e-01 -1.49505074e+01 1.33359822e+02 -3.9322 -0.0008 -0.0004 -0.0003 8.6742 10.6933 40.0157 46.3126 58.4514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9377 46.2565 58.4162 68.1719 88.6970 95.5277 104.8804 142.2409 164.5634 199.6879 228.7960 244.9116 256.6539 288.3887 324.6582 349.9922 358.2766 389.6519 409.8293 413.9635 450.0870 482.2701 510.8516 547.3051 574.7674 616.0724 647.7065 681.2563 707.9423 719.8388 732.8547 765.0522 787.1755 811.5877 844.1853 856.1523 895.8439 915.8268 921.8213 950.3812 975.2499 979.0135 991.0687 996.8474 1001.2531 1029.4764 1058.3772 1068.1000 1075.5074 1094.6529 1114.8140 1149.3161 1153.7879 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