Gaussian 09 GINC-KIMIK2027 CBGUSER 000269331 EM64L-G09RevD.01 28-Feb-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 164.11649999999997 0 1 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25017.inp" -scrdir="/scratch/" chk=000269331.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 000269331 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 6 13 8 13 4 5 14 15 7 16 17 6 9 8 11 18 19 10 12 20 12 21 22 23 24 25 26 27 1.3939 1.4633 1.3893 1.4658 1.5369 1.4973 1.1118 1.1094 1.5344 1.108 1.1069 1.3838 1.42 1.4241 1.5269 1.108 1.1076 1.3774 1.3908 1.0895 1.4144 1.0846 1.0962 1.0959 1.0958 1.0901 1.0977 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 4 5 5 14 3 3 3 7 7 16 3 3 6 1 1 5 4 4 4 11 11 18 2 2 6 5 5 12 8 8 12 7 7 7 22 22 23 9 9 10 1 1 1 2 2 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 5 14 15 14 15 15 7 16 17 16 17 17 6 9 9 5 8 8 11 18 19 18 19 19 6 10 10 12 20 20 12 21 21 22 23 24 23 24 24 10 25 25 2 26 27 26 27 27 105.9412 106.0552 111.1639 109.7317 110.2373 109.9373 109.9961 105.6288 111.3721 109.5673 109.9823 109.9976 110.0652 105.7005 122.5074 122.2421 115.2504 127.7971 109.8961 122.3059 111.5737 109.8711 109.9822 109.6836 109.7188 105.8509 109.9371 127.6876 122.3752 122.2537 118.113 119.6332 115.6702 122.4285 121.9013 111.5999 111.6703 111.1788 107.3483 107.3877 107.4238 122.1443 119.5911 118.2646 108.1703 107.9487 107.9796 107.8059 107.8106 116.8532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 13 13 8 8 8 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 6 6 1 1 5 5 4 4 4 18 18 18 19 19 19 2 2 6 6 5 5 20 20 8 8 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 13 13 13 8 8 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 5 8 2 26 27 6 10 1 26 27 7 16 17 7 16 17 7 16 17 6 9 6 9 6 9 11 18 19 11 18 19 11 18 19 1 8 1 8 12 20 12 20 2 10 2 10 22 23 24 22 23 24 22 23 24 12 21 12 21 10 25 10 25 9 25 9 25 -179.7165 -0.054 0.0002 -116.3991 116.4213 -0.0876 179.8321 0.0539 116.5457 -116.4768 -179.5617 58.5113 -57.2637 58.6135 -63.3135 -179.0885 -57.3164 -179.2434 64.9816 -104.3787 75.5528 17.3264 -162.7422 133.2364 -46.8322 179.9579 -58.1692 57.9635 -58.3647 63.5082 179.6409 57.7077 179.5806 -64.2866 -0.3434 -179.9679 179.7207 0.0962 -179.9315 0.0349 0.0046 179.971 0.092 -179.8328 179.7764 -0.1483 60.0903 -60.0692 179.9639 -61.8908 177.9497 57.9828 -177.7635 62.0769 -57.89 -179.8253 0.1282 0.0853 -179.9613 -0.0621 179.9863 179.972 0.0205 0.0158 179.968 -179.9379 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5257 LenP2D= 17916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.08D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00220 0.00254 0.00307 0.00412 0.01659 0.01871 0.01939 0.02038 0.02047 0.02073 0.02108 0.02185 0.02413 0.03507 0.03583 0.04247 0.04813 0.04871 0.05234 0.05503 0.05570 0.07534 0.08190 0.08410 0.09204 0.10016 0.11524 0.11819 0.12110 0.12190 0.12981 0.14535 0.15704 0.16000 0.16008 0.16053 0.16143 0.18821 0.21333 0.22110 0.22374 0.22721 0.23538 0.24888 0.25034 0.25717 0.29193 0.29470 0.30593 0.32356 0.32668 0.32693 0.32800 0.32876 0.32936 0.33200 0.33809 0.33934 0.33967 0.34153 0.34257 0.34491 0.34833 0.34903 0.35471 0.35630 0.39000 0.40036 0.41294 0.44208 0.45005 0.46934 0.47935 0.50250 RFO step: Lambda=-8.43539124D-09. 1 2 0.00068069 0.00000065 0.00000069 0.00000046 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 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 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 2.69637 2.80759 2.68709 2.80640 2.93789 2.86631 2.09433 2.09174 2.91949 2.09273 2.09484 2.65049 2.69701 2.66233 2.91772 2.09645 2.09673 2.63994 2.67219 2.07134 2.68813 2.06499 2.09054 2.09075 2.08935 2.06920 2.07972 2.09290 1.82740 1.82876 1.97130 1.88615 1.90573 1.91769 1.91049 1.86960 1.96292 1.90197 1.90708 1.91166 1.91414 1.86336 2.12975 2.14792 2.00519 2.21178 1.92226 2.14874 1.96707 1.90419 1.90878 1.91176 1.91304 1.85565 1.92692 2.22382 2.13190 2.13452 2.06286 2.08579 2.02662 2.12375 2.13281 1.93533 1.93782 1.94621 1.87800 1.88201 1.88175 2.11936 2.08649 2.07732 1.87629 1.90376 1.90289 1.90312 1.90261 1.97277 -3.00550 0.16634 -0.26610 -2.32735 1.79407 -0.16695 3.00981 0.26649 2.32815 -1.79387 3.12968 1.00647 -1.02356 1.00444 -1.11877 3.13437 -1.02353 3.13645 1.10641 -1.24718 1.86587 0.86020 -2.30994 2.90871 -0.26143 -3.13246 -1.00482 1.01818 -1.01477 1.11287 3.13587 1.02480 -3.13075 -1.10775 0.00427 3.11195 -3.11095 -0.00327 -3.10858 0.03716 0.00633 -3.13111 0.00031 3.10892 -3.11234 -0.00373 1.04303 -1.04382 3.14051 -1.08032 3.11601 1.01716 -3.11001 1.08632 -1.01253 3.11008 -0.03216 0.00742 -3.13482 -0.00266 -3.13830 3.13473 -0.00091 -0.00430 3.13137 3.13794 -0.00958 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00003 0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00005 -0.00025 -0.00025 0.00005 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00014 0.00000 0.00003 -0.00001 0.00003 0.00007 0.00118 0.00145 -0.00233 -0.00224 -0.00235 -0.00145 -0.00116 0.00234 0.00226 0.00236 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 -0.00006 0.00034 0.00041 0.00037 0.00043 0.00031 0.00038 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00032 0.00001 0.00025 -0.00005 0.00004 0.00000 0.00010 0.00007 0.00000 -0.00027 0.00026 -0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00029 -0.00027 0.00003 0.00005 -0.00009 0.00000 -0.00006 0.00004 0.00002 -0.00007 0.00000 -0.00009 0.00002 -0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00001 -0.00003 -0.00006 -0.00009 -0.00004 -0.00001 0.00004 0.00007 0.00009 -0.00009 -0.00008 -0.00007 -0.00012 -0.00010 -0.00010 -0.00007 -0.00005 -0.00004 -0.00028 -0.00023 -0.00023 -0.00019 -0.00030 -0.00025 -0.00009 -0.00011 -0.00010 -0.00012 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 0.00009 0.00006 0.00005 0.00001 -0.00015 -0.00010 -0.00010 -0.00006 0.00003 -0.00001 0.00006 0.00003 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00001 0.00000 0.00002 0.00003 0.00016 0.00000 0.00011 -0.00004 -0.00011 0.00004 -0.00012 0.00003 0.00011 -0.00005 0.00006 -0.00001 -0.00006 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00005 -0.00024 -0.00025 0.00009 0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00007 -0.00009 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00015 0.00002 0.00001 0.00001 0.00000 0.00010 0.00115 0.00146 -0.00236 -0.00230 -0.00244 -0.00149 -0.00117 0.00238 0.00232 0.00245 -0.00015 -0.00015 -0.00014 -0.00017 -0.00017 -0.00016 -0.00011 -0.00012 -0.00010 0.00006 0.00018 0.00013 0.00024 0.00001 0.00013 -0.00013 -0.00015 -0.00013 -0.00010 -0.00012 -0.00010 -0.00015 -0.00017 -0.00015 0.00041 0.00007 0.00031 -0.00004 -0.00011 -0.00010 0.00000 0.00001 0.00002 -0.00028 0.00032 0.00002 -0.00015 -0.00014 -0.00015 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00013 -0.00031 -0.00027 0.00005 0.00008 0.00007 0.00000 0.00006 -0.00001 -0.00009 -0.00003 -0.00012 -0.00006 2.69648 2.80755 2.68715 2.80639 2.93783 2.86631 2.09435 2.09174 2.91949 2.09272 2.09485 2.65050 2.69698 2.66232 2.91773 2.09645 2.09673 2.63995 2.67222 2.07134 2.68809 2.06498 2.09053 2.09074 2.08934 2.06920 2.07966 2.09295 1.82716 1.82851 1.97139 1.88619 1.90573 1.91764 1.91048 1.86953 1.96294 1.90200 1.90709 1.91164 1.91413 1.86333 2.12978 2.14792 2.00516 2.21185 1.92217 2.14875 1.96703 1.90419 1.90882 1.91177 1.91304 1.85565 1.92688 2.22384 2.13192 2.13454 2.06290 2.08574 2.02660 2.12371 2.13288 1.93532 1.93780 1.94623 1.87801 1.88200 1.88176 2.11937 2.08642 2.07738 1.87614 1.90378 1.90291 1.90313 1.90261 1.97287 -3.00435 0.16780 -0.26847 -2.32965 1.79162 -0.16844 3.00864 0.26886 2.33047 -1.79142 3.12953 1.00632 -1.02371 1.00426 -1.11895 3.13421 -1.02364 3.13633 1.10630 -1.24712 1.86604 0.86033 -2.30969 2.90872 -0.26130 -3.13259 -1.00497 1.01805 -1.01488 1.11275 3.13577 1.02464 -3.13091 -1.10790 0.00468 3.11202 -3.11064 -0.00331 -3.10869 0.03706 0.00633 -3.13110 0.00033 3.10864 -3.11202 -0.00371 1.04288 -1.04396 3.14036 -1.08045 3.11589 1.01703 -3.11014 1.08620 -1.01266 3.10977 -0.03243 0.00746 -3.13474 -0.00259 -3.13830 3.13479 -0.00092 -0.00439 3.13134 3.13781 -0.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003996 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.132219e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 6 13 8 13 4 5 14 15 7 16 17 6 9 8 11 18 19 10 12 20 12 21 22 23 24 25 26 27 1.4269 1.4857 1.4219 1.4851 1.5547 1.5168 1.1083 1.1069 1.5449 1.1074 1.1085 1.4026 1.4272 1.4088 1.544 1.1094 1.1095 1.397 1.4141 1.0961 1.4225 1.0927 1.1063 1.1064 1.1056 1.095 1.1005 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 4 4 4 5 5 14 3 3 3 7 7 16 3 3 6 1 1 5 4 4 4 11 11 18 2 2 6 5 5 12 8 8 12 7 7 7 22 22 23 9 9 10 1 1 1 2 2 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 5 14 15 14 15 15 7 16 17 16 17 17 6 9 9 5 8 8 11 18 19 18 19 19 6 10 10 12 20 20 12 21 21 22 23 24 23 24 24 10 25 25 2 26 27 26 27 27 104.7024 104.7803 112.9473 108.0687 109.1904 109.8756 109.4633 107.1199 112.4673 108.975 109.2675 109.5302 109.672 106.7627 122.0259 123.0667 114.8891 126.7256 110.1372 123.1136 112.7045 109.1018 109.3652 109.536 109.609 106.321 110.4046 127.4153 122.149 122.2992 118.1933 119.5071 116.1168 121.6819 122.2013 110.8861 111.0291 111.5098 107.6016 107.8312 107.8162 121.4304 119.5468 119.0219 107.5034 109.0773 109.0277 109.041 109.0114 113.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 6 13 13 8 8 8 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 9 9 3 3 6 6 1 1 5 5 4 4 4 18 18 18 19 19 19 2 2 6 6 5 5 20 20 8 8 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 13 13 13 8 8 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 5 8 2 26 27 6 10 1 26 27 7 16 17 7 16 17 7 16 17 6 9 6 9 6 9 11 18 19 11 18 19 11 18 19 1 8 1 8 12 20 12 20 2 10 2 10 22 23 24 22 23 24 22 23 24 12 21 12 21 10 25 10 25 9 25 9 -172.2026 9.5307 -15.2465 -133.3474 102.7925 -9.5655 172.4493 15.2685 133.3929 -102.7811 179.3177 57.6667 -58.6459 57.5499 -64.101 179.5863 -58.644 179.7051 63.3924 -71.4583 106.9062 49.2859 -132.3496 166.6568 -14.9788 -179.4767 -57.5717 58.3376 -58.1423 63.7627 179.6721 58.7165 -179.3786 -63.4692 0.2448 178.3018 -178.2443 -0.1872 -178.1087 2.1291 0.3627 -179.3995 0.0177 178.1277 -178.3237 -0.2137 59.7614 -59.8068 179.9382 -61.8978 178.534 58.279 -178.1904 62.2415 -58.0135 178.1945 -1.8425 0.4249 -179.6121 -0.1524 -179.8114 179.6068 -0.0522 -0.2466 179.4142 179.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372182 0.000000 3.046987 4.821805 0.000000 3.923622 5.655167 1.536875 0.000000 2.494420 3.617216 1.497284 2.503085 0.000000 1.393933 2.303789 2.526569 3.473189 1.383762 0.000000 4.996229 6.987658 2.536729 1.534370 3.864333 4.800064 0.000000 2.306958 1.389330 3.844757 4.694706 2.459472 1.424053 6.114540 0.000000 3.712026 4.125034 2.554771 3.245337 1.420002 2.368037 4.636354 2.751755 0.000000 3.615096 2.483379 4.398408 5.155746 2.901125 2.454713 6.644679 1.377365 2.455191 0.000000 6.120055 7.996707 3.896516 2.531552 5.034553 5.925220 1.526932 7.144079 5.647793 7.601697 0.000000 4.130488 3.701270 3.838468 4.503165 2.461421 2.753532 5.959015 2.363350 1.390785 1.414381 6.888751 0.000000 1.463266 1.465751 4.457071 5.283278 3.638983 2.281360 6.414853 2.281460 4.587505 3.632539 7.455220 4.584704 0.000000 2.628986 4.764714 1.111839 2.179903 2.147874 2.643901 2.772574 4.059332 3.445347 4.891430 4.192535 4.597108 4.085472 0.000000 3.922991 5.580170 1.109398 2.184561 2.146779 3.313806 2.769146 4.522411 2.784819 4.889875 4.192858 4.125430 5.299582 1.769619 0.000000 3.583076 5.259750 2.174902 1.107978 2.740806 3.324834 2.178227 4.469147 3.599551 5.065399 2.770146 4.653977 4.819833 2.533257 3.098150 0.000000 4.615213 6.001584 2.179454 1.106938 2.737046 3.874585 2.178312 4.886204 2.966752 5.054443 2.765585 4.179360 5.880349 3.098578 2.556318 1.765421 0.000000 4.758533 6.954220 2.768955 2.176611 4.161468 4.866906 1.107983 6.256157 5.181038 6.984166 2.167681 6.475286 6.168993 2.540783 3.089443 2.538802 3.095360 0.000000 5.576102 7.530996 2.768878 2.177726 4.157556 5.256989 1.107572 6.560516 4.762480 6.976523 2.167824 6.143112 7.028340 3.099916 2.538217 3.096314 2.545898 1.767685 0.000000 4.627622 5.213804 2.749216 3.207796 2.159057 3.356225 4.424605 3.841115 1.089526 3.434027 5.357900 2.149375 5.619369 3.792504 2.650670 3.807262 2.666556 5.136661 4.357926 0.000000 4.468573 2.814371 5.482996 6.204743 3.985715 3.448648 7.706942 2.162327 3.441291 1.084594 8.615913 2.190469 4.186061 5.956125 5.953513 6.063808 6.050884 8.054087 8.044994 4.332079 0.000000 5.953724 7.774206 4.227241 2.801387 5.203393 5.888960 2.183010 7.050279 5.905025 7.593482 1.096203 7.038104 7.182515 4.420822 4.763995 2.585866 3.125656 2.536157 3.091730 5.778146 8.568655 0.000000 6.625039 8.293453 4.227742 2.802171 5.200307 6.214914 2.183689 7.321164 5.541473 7.585942 1.095945 6.733500 7.932194 4.764774 4.427713 3.133926 2.582376 3.092179 2.538575 5.098731 8.559478 1.766129 0.000000 6.953036 8.946250 4.707540 3.490139 5.967087 6.856494 2.177438 8.127845 6.618355 8.625718 1.095783 7.899866 8.311829 4.871698 4.869308 3.779353 3.776583 2.504747 2.504501 6.278508 9.655464 1.766445 1.766645 0.000000 5.219697 4.615858 4.703546 5.252306 3.440453 3.843481 6.666829 3.351683 2.149392 2.156154 7.504346 1.090092 5.616085 5.551897 4.844058 5.471942 4.742142 7.290994 6.760847 2.467791 2.504058 7.708084 7.208460 8.510932 0.000000 2.082318 2.082636 4.993344 5.550521 4.277630 2.983816 6.638284 2.983149 5.242438 4.269579 7.506184 5.238697 1.097696 4.602963 5.949806 4.887461 6.165476 6.357368 7.386149 6.254210 4.749074 7.077663 8.013516 8.359104 6.249472 0.000000 2.082688 2.082670 4.992065 5.998654 4.275775 2.984265 7.018223 2.982667 5.239316 4.267728 8.165669 5.235799 1.097660 4.475272 5.703929 5.645253 6.661248 6.666768 7.544647 6.250542 4.747207 7.955528 8.704040 8.955029 6.246038 1.870378 0.000000 1.4350704 0.4330968 0.3549794 -9.91104 -9.90311 -9.89923 -9.89558 -9.89282 -9.88666 -9.88586 -9.87421 -1.04181 -0.95451 -0.78880 -0.72928 -0.69463 -0.69364 -0.64369 -0.61432 -0.57929 -0.56405 -0.53133 -0.51497 -0.47565 -0.47057 -0.45718 -0.44491 -0.41452 -0.39180 -0.38758 -0.38039 -0.36710 -0.35509 -0.34990 -0.33617 -0.32566 -0.32044 -0.31746 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85932 0.94914 0.89658 1.09350 1.02663 1.31470 0.28789 0.23776 0.45527 1.13234 0.85931 0.95020 0.89717 1.16196 0.96469 1.30731 0.36833 0.16148 0.44917 1.17422 0.81416 0.72046 0.68410 0.86539 0.93606 0.88974 0.07259 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0.51852 0.25548 0.51769 0.24637 0.51763 0.24610 -0.5526 0.3992 -0.1166 0.6916 -77.5516 -69.8518 -79.5275 2.9000 0.6068 -0.6935 -1.9079 5.7918 -3.8839 2.9000 0.6068 -0.6935 28.4074 2.7863 -4.3663 31.0916 -3.8456 -5.4686 12.2367 4.0853 3.5965 -8.1348 -3207.2772 -786.6403 -241.1064 -71.1923 42.9823 9.2350 26.4637 22.4004 37.3281 -617.5007 -566.3053 -184.7341 -16.7257 12.0629 -2.7291 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 0 164.11649999999997 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395835 0.000000 3.063482 4.865450 0.000000 3.407151 5.348050 1.554665 0.000000 2.529154 3.663278 1.516783 2.560543 0.000000 1.426859 2.324579 2.554250 3.255599 1.402578 0.000000 4.599721 6.749101 2.576732 1.544929 3.932574 4.666594 0.000000 2.324840 1.421948 3.865197 4.538945 2.472056 1.408843 6.010935 0.000000 3.755430 4.181613 2.588387 3.591015 1.427194 2.385170 4.923405 2.775256 0.000000 3.653590 2.527334 4.434761 5.215978 2.918460 2.455815 6.717823 1.396995 2.474049 0.000000 5.472934 7.553807 3.957957 2.571403 5.131722 5.696287 1.543992 6.956620 6.088766 7.700193 0.000000 4.185586 3.758468 3.891488 4.788445 2.488615 2.774160 6.216220 2.392625 1.414062 1.422498 7.284901 0.000000 1.485715 1.485082 4.484507 4.849963 3.676100 2.306368 6.059579 2.303227 4.632094 3.670478 6.832599 4.635786 0.000000 2.917142 4.964217 1.108273 2.171186 2.161462 2.799848 2.779979 4.163456 3.367102 4.928785 4.217249 4.569582 4.317439 0.000000 4.124857 5.759921 1.106899 2.184840 2.155157 3.439760 2.805797 4.621465 2.684504 4.929258 4.247131 4.092900 5.503219 1.782060 0.000000 2.745132 4.756352 2.182430 1.107425 2.786325 2.972641 2.181080 4.208430 3.990710 5.107756 2.802568 4.983953 4.109868 2.518674 3.093722 0.000000 4.013058 5.597807 2.187058 1.108542 2.798967 3.597596 2.183741 4.681389 3.457048 5.131450 2.809754 4.575443 5.352529 3.088176 2.534964 1.778587 0.000000 4.493440 6.804334 2.794319 2.177000 4.206099 4.789187 1.109396 6.188157 5.353377 7.032100 2.181801 6.639477 5.924738 2.537626 3.121731 2.532002 3.095258 0.000000 5.366809 7.422329 2.804605 2.180522 4.221731 5.206234 1.109541 6.525473 4.976697 7.056829 2.182852 6.346862 6.849564 3.108798 2.577305 3.095546 2.536740 1.775856 0.000000 4.675985 5.276852 2.789662 3.773310 2.171747 3.382032 4.896794 3.871232 1.096105 3.459159 6.089838 2.174357 5.668849 3.649229 2.438064 4.429093 3.520201 5.412786 4.707102 0.000000 4.502699 2.842066 5.527309 6.268696 4.011150 3.450721 7.784150 2.179263 3.473013 1.092744 8.715899 2.207777 4.214423 6.000959 6.005321 6.105967 6.133944 8.104918 8.133542 4.372017 0.000000 5.124886 7.187918 4.278240 2.835582 5.287915 5.580555 2.196731 6.788115 6.372985 7.670733 1.106267 7.457225 6.365812 4.435844 4.808703 2.614307 3.171638 2.544906 3.108016 6.553871 8.643416 0.000000 5.909003 7.777232 4.286380 2.838179 5.300747 5.943821 2.198627 7.097694 6.058508 7.692641 1.106378 7.196117 7.237935 4.789491 4.474815 3.164554 2.624457 3.108631 2.550518 5.981819 8.669241 1.785535 0.000000 6.397857 8.563669 4.775190 3.535804 6.068274 6.676503 2.204131 7.977289 7.020768 8.731248 1.105637 8.271297 7.763741 4.902187 4.934341 3.819174 3.825768 2.530691 2.530218 6.938609 9.763397 1.787551 1.787471 0.000000 5.279845 4.680515 4.761152 5.650184 3.470036 3.868962 7.026246 3.389726 2.173856 2.175728 8.079944 1.094976 5.672903 5.490200 4.772423 5.943527 5.312873 7.516032 7.036593 2.493900 2.536265 8.329658 7.897006 9.047517 0.000000 2.118344 2.117330 5.142108 5.204446 4.465265 3.135375 6.339744 3.131812 5.463556 4.459539 6.884834 5.466577 1.100542 4.997815 6.214314 4.296234 5.672008 6.216451 7.238798 6.487994 4.913915 6.261518 7.280993 7.808360 6.491104 0.000000 2.122937 2.122177 4.923428 5.496209 4.192851 2.918951 6.589643 2.915777 5.138177 4.188726 7.477095 5.142394 1.107517 4.544094 5.885298 4.832635 6.122364 6.296142 7.337006 6.144846 4.673090 7.038434 7.987652 8.334836 6.149965 1.841607 0.000000 1.3084746 0.4577667 0.3624282 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= 154 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5271 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.68D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.979231471889 -577.036876258287 -0.057644786397 -577.200966494942 -0.164090236656 -577.211530851334 -0.010564356392 -577.232209852994 -0.020679001659 -577.232955245041 -0.000745392048 -577.232992899170 -0.000037654128 -577.233000810158 -0.000007910988 -577.233001927553 -0.000001117395 -577.232941544854 0.000060382699 -577.232941874054 -0.000000329200 -577.232941825081 0.000000048974 -577.232941926905 -0.000000101825 -577.232941932519 -0.000000005614 -577.232941932636 -0.000000000117 -577.232941932668 -0.000000000033 -577.232941932644 0.000000000024 -577.232941933 17 5.748908873668e+02 -2.891235035865e+03 9.661435809820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17421021e-01 1.57039965e-01 -4.58757865e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012070017 0.011430363 -0.005608555 0.016699415 0.005506552 0.004239915 -0.000534748 0.005151385 -0.007918997 -0.003200158 0.001601697 -0.001039782 0.000560965 -0.002516746 -0.005111932 0.015344211 -0.014333689 0.007247654 -0.000709844 0.000472083 -0.000388384 -0.017260602 0.001143237 -0.004841128 -0.008925445 -0.001190389 -0.002005551 0.003194014 -0.005759886 0.001911566 -0.005722236 0.001439716 0.000049397 0.007741056 -0.011496598 0.004731708 0.002618024 0.005800547 -0.000123595 -0.000847262 -0.002180359 0.002979724 -0.001329324 -0.001151331 0.002333764 0.000043176 0.000967072 -0.000567711 -0.000455392 -0.001504533 -0.000625172 0.001110629 0.000740557 0.000096545 0.000661728 -0.001426853 -0.000595693 -0.003055156 -0.003431373 -0.000949411 0.005125431 -0.000679254 0.001584093 0.002445042 0.004445751 0.004204993 0.000245035 -0.006394465 0.002430399 -0.006597733 0.001563902 -0.001502817 0.000356092 -0.003668479 0.000550163 0.002441089 0.007643920 -0.001034261 0.002122010 0.007827172 -0.000046933 0.017260602 0.005416720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.238515430686 -577.238648830605 -0.000133399918 -577.238649247228 -0.000000416624 -577.238650085594 -0.000000838366 -577.238691327503 -0.000041241909 -577.238691535364 -0.000000207861 -577.238691617428 -0.000000082063 -577.238691730335 -0.000000112908 -577.238691741296 -0.000000010961 -577.238691741416 -0.000000000119 -577.238691741463 -0.000000000047 -577.238691741473 -0.000000000010 -577.238691741 12 5.743553829393e+02 -2.883473433069e+03 9.626287114178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.807238 -18.806816 -10.014957 -9.965286 -9.961611 -9.919310 -9.910755 -9.906786 -9.903561 -9.897314 -9.887439 -9.886001 -9.877911 -1.023982 -0.939875 -0.785595 -0.723933 -0.690752 -0.688794 -0.640933 -0.613146 -0.577470 -0.557685 -0.532535 -0.512476 -0.469448 -0.462040 -0.453061 -0.442528 -0.412305 -0.389736 -0.386790 -0.377457 -0.367331 -0.353274 -0.349505 -0.332171 -0.329375 -0.320827 -0.312423 -0.303117 -0.297134 -0.289780 -0.278052 -0.274337 -0.269870 -0.211182 -0.182248 -0.033363 -0.026442 0.030184 0.052817 0.072474 0.087695 0.098098 0.102660 0.108651 0.121518 0.134591 0.138045 0.148346 0.150790 0.157318 0.167247 0.172522 0.178697 0.182163 0.187628 0.194094 0.201648 0.203817 0.217843 0.231028 0.238859 0.243510 0.249248 0.259309 0.263101 0.274079 0.282018 0.283378 0.296713 0.299786 0.307087 0.316922 0.332896 0.343350 0.347586 0.357665 0.370579 0.372969 0.383608 0.388267 0.407973 0.412078 0.423369 0.429605 0.440346 0.454216 0.465485 0.481590 0.501926 0.516746 0.527247 0.545344 0.587289 0.589663 0.617088 0.627651 0.653163 0.677395 0.714810 0.749231 0.762547 0.766775 0.815762 0.841283 0.865693 0.878523 0.916911 0.928505 0.941514 0.970928 0.977652 0.991520 1.009300 1.027796 1.064280 1.072609 1.083192 1.095824 1.111763 1.116288 1.137997 1.155069 1.181344 1.201123 1.211504 1.238471 1.259584 1.329445 1.418062 1.461087 1.752434 1.768266 22.303987 22.459825 22.530206 22.549116 22.571694 22.623659 22.656469 22.672454 22.678160 22.687773 22.783628 41.535569 41.549943 29.116446 29.116443 15.959645 15.953608 15.952646 15.955016 15.955189 15.956426 15.955423 15.956909 15.958982 15.958179 15.957716 2.302993 2.812729 1.557873 1.418590 1.555280 1.678086 1.497638 1.811183 1.494756 1.715265 1.605412 1.238220 1.751887 1.252819 1.419321 1.311266 0.959970 1.395709 1.317821 1.089718 1.501673 1.255925 1.162202 1.348297 1.466367 2.031207 1.707898 1.754853 1.517179 1.350278 1.374775 1.093979 1.343367 1.423114 1.907413 1.564134 1.630718 2.093060 2.291849 2.124373 0.988491 1.380186 1.254095 1.547645 1.128013 1.053378 1.424697 1.317130 1.178622 1.254352 1.180374 1.380396 1.564501 0.977950 1.384159 2.092652 1.435910 1.147706 1.318574 1.252635 1.065919 1.488781 1.353862 1.738522 1.383712 1.463469 1.371535 1.327992 1.569068 1.340041 1.308107 1.402688 1.915821 1.578863 1.642617 1.578716 1.854616 2.058917 1.594162 1.874495 1.834172 1.932950 1.970480 2.261539 2.008769 1.586698 1.987247 2.303696 2.272694 1.931106 2.163860 1.971461 2.158034 1.805379 3.469097 2.031018 1.945723 2.160979 2.712489 2.215982 2.586322 2.472733 2.782019 2.799081 2.875344 2.818232 2.975502 2.877659 3.076885 2.840890 2.858215 2.898450 3.056431 2.471314 2.816918 2.662938 2.735897 2.677106 2.687563 2.681362 2.914201 2.585983 2.745281 2.807947 2.602191 2.712750 2.842750 2.795135 2.801383 2.837872 5.381802 5.495495 57.406396 57.392350 57.414357 57.407530 57.409295 57.402429 57.396126 57.382910 57.393993 57.384546 57.385422 105.844492 105.838548 5.743553829393D+02 PT2799.600S 2018-02-28T13:11:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.253136 -0.251970 -0.552952 -0.361252 0.470837 -0.049806 -0.347436 0.162496 -0.402778 -0.374195 -0.708672 -0.207231 -0.217562 0.229305 0.208397 0.212972 0.206415 0.201067 0.195768 0.238154 0.255051 0.215451 0.213766 0.219100 0.226000 0.235944 0.236266 0.00000 -9.91931 -9.91075 -9.90679 -9.90356 -9.89731 -9.88744 -9.88600 -9.87791 -1.02398 -0.93988 -0.78560 -0.72393 -0.69075 -0.68879 -0.64093 -0.61315 -0.57747 -0.55768 -0.53253 -0.51248 -0.46945 -0.46204 -0.45306 -0.44253 -0.41230 -0.38974 -0.38679 -0.37746 -0.36733 -0.35327 -0.34950 -0.33217 -0.32938 -0.32083 -0.31242 -0.30312 -0.29713 -0.28978 -0.27805 -0.27434 -0.26987 -0.21118 -0.18225 -0.03336 -0.02644 0.03018 0.05282 0.07247 0.08769 0.09810 0.10266 0.10865 0.12152 0.13459 0.13805 0.14835 0.15079 0.15732 0.16725 0.17252 0.17870 0.18216 0.18763 0.19409 0.20165 0.20382 0.21784 0.23103 0.23886 0.24351 0.24925 0.25931 0.26310 0.27408 0.28202 0.28338 0.29671 0.29979 0.30709 0.31692 0.33290 0.34335 0.34759 0.35767 0.37058 0.37297 0.38361 0.38827 0.40797 0.41208 0.42337 0.42961 0.44035 0.45422 0.46549 0.48159 0.50193 0.51675 0.52725 0.54534 0.58729 0.58966 0.61709 0.62765 0.65316 0.67739 0.71481 0.74923 0.76255 0.76678 0.81576 0.84128 0.86569 0.87852 0.91691 0.92850 0.94151 0.97093 0.97765 0.99152 1.00930 1.02780 1.06428 1.07261 1.08319 1.09582 1.11176 1.11629 1.13800 1.15507 1.18134 1.20112 1.21150 1.23847 1.25958 1.32944 1.41806 1.46109 1.75243 1.76827 22.30399 22.45982 22.53021 22.54912 22.57169 22.62366 22.65647 22.67245 22.67816 22.68777 22.78363 41.53557 41.54994 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 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85925 0.95278 0.91314 1.09368 0.98655 1.32349 0.31638 0.22493 0.46920 1.13242 0.85925 0.95411 0.91059 1.16867 0.94844 1.28740 0.38107 0.17869 0.44497 1.17425 0.81416 0.72108 0.68841 0.85401 0.93349 0.88920 0.07775 0.22426 0.15538 1.17432 0.81424 0.72628 0.61471 0.85823 0.92018 0.87049 0.05683 0.19897 0.12619 1.17436 0.81395 0.75318 0.38757 0.89712 0.90085 0.79553 -0.11818 -0.20873 0.16205 1.17436 0.81378 0.76519 0.38246 0.92614 0.76663 0.87527 0.07099 0.01357 0.19584 1.17431 0.81429 0.72461 0.60771 0.85931 0.91087 0.87975 0.07317 0.17549 0.12418 1.17438 0.81389 0.77041 0.32181 0.88282 0.83420 0.84482 0.06608 -0.07540 0.19991 1.17438 0.81407 0.74918 0.55665 0.90492 0.91137 0.79638 0.13791 0.13554 0.25191 1.17433 0.81415 0.74622 0.55363 0.92955 0.88866 0.81550 0.15973 0.03728 0.23992 1.17426 0.81436 0.72482 0.68548 0.90023 0.91277 0.88623 0.19854 0.22556 0.17464 1.17440 0.81418 0.75280 0.51487 0.89414 0.92662 0.78496 0.00857 0.11490 0.22125 1.17462 0.81399 0.77611 0.61602 0.67582 0.83653 0.98123 0.06737 0.06779 0.19523 0.51046 0.27620 0.51365 0.28469 0.51301 0.26318 0.51331 0.28490 0.51388 0.29015 0.51423 0.29283 0.51560 0.24825 0.51118 0.23802 0.51075 0.27675 0.51087 0.27830 0.51139 0.27325 0.51550 0.25851 0.51506 0.24610 0.51450 0.25745 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.271812 -0.265605 -0.531992 -0.360446 0.442291 0.015768 -0.343697 0.167061 -0.432317 -0.358966 -0.696896 -0.206697 -0.204716 0.213336 0.201663 0.223810 0.201788 0.195973 0.192938 0.236143 0.250797 0.212501 0.210832 0.215364 0.225997 0.238840 0.228040 0.00000 -1.72763409e-01 8.78628303e-02 -1.98680129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4391 0.2233 -0.5050 0.7055 -77.7084 -68.7601 -80.3072 1.6255 0.2805 -0.1463 -2.1165 6.8318 -4.7153 1.6255 0.2805 -0.1463 38.7969 11.2287 -9.5040 32.5770 -9.2123 -7.0128 11.0769 6.5115 -2.1637 -6.3458 -3020.9815 -840.0027 -250.0892 10.8289 17.5500 91.5417 -31.7862 -0.3247 -53.9153 -623.3126 -555.7640 -202.0105 -45.0724 5.5483 30.4812 0 -577.2386917 8.7E-9 9.16E-6 -1.5735583,5.0792808,-3.5057224,1.2084944,0.2085311,-0.1087668 C01 [X(C11H14O2)] -0.1727634 0.0878628 -0.1986801 @ 0.000003218 0.000017280 0.000015408 -0.000000285 -0.000007725 0.000012670 -0.000008785 0.000003932 0.000027639 0.000006398 -0.000001711 -0.000014498 -0.000001904 -0.000012151 0.000002449 0.000024298 -0.000023413 -0.000002149 0.000002617 -0.000002069 -0.000002188 -0.000019615 0.000010598 -0.000015977 -0.000015969 0.000011604 -0.000004649 -0.000001957 -0.000021952 -0.000003422 -0.000003710 0.000002262 0.000007833 0.000022653 0.000011441 0.000003922 -0.000003404 0.000013386 -0.000022497 0.000000469 -0.000003674 -0.000007053 -0.000001452 -0.000000440 -0.000002401 -0.000002266 -0.000001457 0.000000577 -0.000000273 0.000002693 0.000003557 -0.000001241 -0.000001974 0.000002244 -0.000001698 0.000001314 0.000003052 0.000003146 -0.000003240 0.000007322 -0.000001719 0.000007112 -0.000000521 0.000000134 -0.000000252 -0.000000655 0.000001997 0.000004644 -0.000001509 0.000003683 0.000002869 0.000004306 -0.000006955 -0.000001191 0.000000606 0.000001413 -0.000003263 -0.000007480 0.000001206 -0.000004623 -0.000006585 164.11649999999997 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000269331 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25999.inp" -scrdir="/scratch/" chk=000269331-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 000269331 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 16 16 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 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 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 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 (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| 0.000217 0.000046 0.091692 0.030484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.266420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.2506747377 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395836 0.000000 3.063481 4.865450 0.000000 3.407151 5.348051 1.554665 0.000000 2.529154 3.663279 1.516783 2.560543 0.000000 1.426859 2.324579 2.554250 3.255599 1.402578 0.000000 4.599721 6.749101 2.576731 1.544928 3.932574 4.666593 0.000000 2.324840 1.421948 3.865197 4.538945 2.472056 1.408843 6.010935 0.000000 3.755429 4.181613 2.588387 3.591015 1.427194 2.385170 4.923405 2.775256 0.000000 3.653589 2.527334 4.434761 5.215978 2.918461 2.455814 6.717823 1.396995 2.474049 0.000000 5.472934 7.553808 3.957957 2.571403 5.131722 5.696287 1.543992 6.956620 6.088766 7.700193 0.000000 4.185585 3.758467 3.891489 4.788445 2.488615 2.774159 6.216220 2.392625 1.414063 1.422497 7.284901 0.000000 1.485715 1.485082 4.484507 4.849963 3.676100 2.306368 6.059579 2.303226 4.632093 3.670478 6.832600 4.635785 0.000000 2.917143 4.964218 1.108273 2.171186 2.161462 2.799848 2.779979 4.163456 3.367102 4.928785 4.217249 4.569582 4.317439 0.000000 4.124856 5.759921 1.106899 2.184839 2.155156 3.439759 2.805797 4.621464 2.684504 4.929257 4.247131 4.092900 5.503218 1.782059 0.000000 2.745132 4.756353 2.182429 1.107425 2.786325 2.972641 2.181080 4.208430 3.990709 5.107756 2.802568 4.983953 4.109868 2.518674 3.093721 0.000000 4.013058 5.597808 2.187059 1.108542 2.798967 3.597597 2.183741 4.681389 3.457048 5.131451 2.809754 4.575444 5.352529 3.088176 2.534964 1.778588 0.000000 4.493440 6.804334 2.794319 2.176999 4.206099 4.789187 1.109395 6.188156 5.353377 7.032100 2.181801 6.639477 5.924738 2.537626 3.121731 2.532001 3.095257 0.000000 5.366809 7.422329 2.804604 2.180521 4.221730 5.206233 1.109541 6.525472 4.976697 7.056829 2.182851 6.346862 6.849564 3.108798 2.577305 3.095545 2.536739 1.775855 0.000000 4.675985 5.276852 2.789663 3.773310 2.171747 3.382032 4.896794 3.871232 1.096106 3.459158 6.089839 2.174357 5.668849 3.649229 2.438064 4.429093 3.520201 5.412785 4.707102 0.000000 4.502699 2.842065 5.527309 6.268696 4.011150 3.450721 7.784150 2.179263 3.473013 1.092744 8.715899 2.207777 4.214422 6.000959 6.005321 6.105967 6.133944 8.104918 8.133542 4.372017 0.000000 5.124886 7.187918 4.278240 2.835582 5.287915 5.580556 2.196732 6.788115 6.372985 7.670733 1.106267 7.457225 6.365813 4.435845 4.808703 2.614307 3.171639 2.544906 3.108016 6.553871 8.643416 0.000000 5.909002 7.777232 4.286380 2.838179 5.300746 5.943820 2.198627 7.097693 6.058507 7.692640 1.106378 7.196117 7.237934 4.789490 4.474814 3.164554 2.624457 3.108630 2.550517 5.981819 8.669240 1.785535 0.000000 6.397856 8.563669 4.775190 3.535804 6.068273 6.676503 2.204131 7.977289 7.020767 8.731247 1.105637 8.271297 7.763741 4.902187 4.934340 3.819173 3.825767 2.530690 2.530218 6.938608 9.763396 1.787550 1.787471 0.000000 5.279845 4.680514 4.761151 5.650183 3.470036 3.868961 7.026246 3.389726 2.173856 2.175727 8.079944 1.094976 5.672902 5.490200 4.772422 5.943527 5.312872 7.516031 7.036592 2.493899 2.536265 8.329658 7.897005 9.047516 0.000000 2.118344 2.117330 5.142109 5.204447 4.465266 3.135376 6.339745 3.131812 5.463555 4.459539 6.884835 5.466577 1.100542 4.997816 6.214314 4.296234 5.672009 6.216451 7.238798 6.487994 4.913914 6.261518 7.280993 7.808360 6.491104 0.000000 2.122937 2.122177 4.923428 5.496209 4.192851 2.918951 6.589643 2.915776 5.138176 4.188726 7.477096 5.142393 1.107516 4.544094 5.885298 4.832635 6.122364 6.296142 7.337005 6.144846 4.673089 7.038435 7.987652 8.334836 6.149964 1.841607 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:11,7,4,12,3,9,10,13,5,8,6,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3/rA:27OOCCC3C3CC3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s6;s5;s8;s7;s9s10;s1s2;s3;s3;s4;s4;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3084749 0.4577666 0.3624282 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= 5671 NPrTT= 28756 LenC2= 5271 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.68D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.005136415613 -577.061524449214 -0.056388033602 -577.211988032783 -0.150463583569 -577.222386674296 -0.010398641513 -577.237932015763 -0.015545341467 -577.238638301949 -0.000706286186 -577.238676523003 -0.000038221054 -577.238682285642 -0.000005762638 -577.238648714788 0.000033570854 -577.238648814072 -0.000000099284 -577.238648884306 -0.000000070234 -577.238648941429 -0.000000057123 -577.238648950666 -0.000000009237 -577.238648950863 -0.000000000198 -577.238648950918 -0.000000000055 -577.238648950920 -0.000000000002 -577.238648951 16 5.743556448818e+02 -2.883474288502e+03 9.626293199316e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.58D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 8.36D+01 2.44D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 5.30D-01 6.98D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.25D-04 9.92D-04. 44 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.64D-08 1.52D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 2.07D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 7.20D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.920 0.842 139.653 -11.384 -2.921 79.872 240.790 -4.179 272.686 -37.934 -8.418 130.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.800S 2018-02-28T13:15:59.000+01:00 -18.80723 -18.80680 -10.01496 -9.96526 -9.96159 -9.91929 -9.91074 -9.90677 -9.90355 -9.89731 -9.88744 -9.88600 -9.87791 -1.02397 -0.93987 -0.78559 -0.72393 -0.69075 -0.68879 -0.64093 -0.61314 -0.57746 -0.55768 -0.53253 -0.51247 -0.46944 -0.46204 -0.45305 -0.44252 -0.41231 -0.38973 -0.38678 -0.37745 -0.36733 -0.35327 -0.34949 -0.33217 -0.32937 -0.32082 -0.31242 -0.30311 -0.29713 -0.28977 -0.27805 -0.27433 -0.26986 -0.21118 -0.18224 -0.03335 -0.02643 0.03019 0.05285 0.07249 0.08771 0.09811 0.10267 0.10866 0.12152 0.13460 0.13806 0.14836 0.15079 0.15732 0.16725 0.17253 0.17870 0.18216 0.18763 0.19410 0.20167 0.20382 0.21784 0.23104 0.23901 0.24352 0.24930 0.25933 0.26312 0.27409 0.28203 0.28344 0.29674 0.29981 0.30714 0.31692 0.33290 0.34336 0.34762 0.35771 0.37061 0.37300 0.38361 0.38830 0.40801 0.41212 0.42341 0.42962 0.44037 0.45424 0.46552 0.48159 0.50193 0.51672 0.52727 0.54533 0.58730 0.58967 0.61708 0.62766 0.65318 0.67742 0.71480 0.74922 0.76254 0.76678 0.81578 0.84129 0.86569 0.87853 0.91692 0.92851 0.94153 0.97093 0.97767 0.99153 1.00931 1.02780 1.06429 1.07266 1.08321 1.09583 1.11178 1.11633 1.13802 1.15509 1.18133 1.20113 1.21150 1.23847 1.25959 1.32944 1.41807 1.46108 1.75247 1.76826 22.30400 22.45983 22.53020 22.54913 22.57171 22.62366 22.65648 22.67245 22.67816 22.68778 22.78364 41.53558 41.54995 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.271869 -0.265719 -0.531953 -0.360548 0.442434 0.015667 -0.343721 0.167292 -0.432432 -0.359043 -0.696903 -0.206654 -0.204588 0.213309 0.201662 0.223831 0.201807 0.195979 0.192947 0.236156 0.250810 0.212505 0.210841 0.215370 0.225977 0.238823 0.228022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.271869 -0.265719 -0.116982 0.065090 0.442434 0.015667 0.045204 0.167292 -0.196276 -0.108234 -0.058188 0.019324 0.262257 0.00000 -1.76693490e-01 -5.44332626e-02 2.07246281e-01 1.45919693e+02 8.42111014e-01 1.39653124e+02 -1.13844184e+01 -2.92099680e+00 7.98723347e+01 -11.6917 -4.7130 -0.0006 0.0004 0.0006 8.0638 32.1173 63.4787 71.6313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9450 63.4565 71.6178 98.4801 111.5535 167.6684 217.9614 231.4787 249.6501 255.1408 289.9631 381.7354 446.4126 510.7067 537.3850 569.7146 587.6138 650.0211 706.5200 725.5007 734.7003 769.8022 789.8928 805.4277 840.3884 878.4011 896.7043 917.5024 952.0272 954.9927 989.6669 1015.4790 1036.2563 1070.5234 1073.1463 1098.5620 1106.1968 1131.5515 1132.7732 1176.1860 1207.9135 1242.7234 1248.8915 1265.6146 1286.1887 1292.3877 1327.3614 1350.2281 1364.3681 1389.6445 1405.1006 1436.3513 1465.5124 1468.2526 1471.1210 1477.2040 1478.7059 1481.8883 1488.2423 1598.5392 1641.5282 2963.2059 2972.8115 2974.8623 2984.5162 2988.6186 3005.5663 3027.1919 3053.4588 3070.8979 3071.6328 3107.1219 3129.8926 3154.6256 3183.5892 3.2890 3.4340 1.8627 2.3768 2.2922 5.1351 2.3328 1.5259 3.2618 2.9769 4.9790 3.0832 4.2573 4.9572 4.0178 5.1815 5.9073 6.0957 7.8853 3.0036 1.0867 1.4825 1.3758 4.0761 10.6340 1.4072 1.7635 1.3956 1.4376 3.0602 4.8199 3.6428 2.0851 2.5797 1.5113 1.5870 2.1713 1.2015 1.8084 1.3623 1.5024 2.2151 1.4700 1.4301 1.2539 1.1085 1.4444 1.5511 1.2649 1.2137 5.1447 3.2032 1.1791 1.0755 2.5506 1.0449 1.0687 1.1408 1.0871 7.9909 8.5707 1.0584 1.0390 1.0573 1.0597 1.0626 1.0987 1.1015 1.1043 1.1004 1.1000 1.1081 1.0877 1.0934 1.0969 0.0020 0.0081 0.0056 0.0136 0.0168 0.0851 0.0653 0.0482 0.1198 0.1142 0.2466 0.2647 0.4999 0.7618 0.6836 0.9909 1.2018 1.5175 2.3191 0.9315 0.3456 0.5176 0.5058 1.5579 4.4249 0.6397 0.8354 0.6922 0.7677 1.6444 2.7814 2.2132 1.3192 1.7419 1.0255 1.1284 1.5654 0.9064 1.3672 1.1104 1.2915 2.0155 1.3509 1.3496 1.2221 1.0908 1.4994 1.6661 1.3873 1.3810 5.9844 3.8937 1.4920 1.3660 3.2523 1.3434 1.3768 1.4760 1.4186 12.0307 13.6071 5.4757 5.4100 5.5128 5.5616 5.5918 5.8479 5.9472 6.0661 6.1139 6.1147 6.3030 6.2778 6.4112 6.5500 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