Gaussian 09 GINC-KIMIK2079 CBGUSER 000295904 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 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9409.inp" -scrdir="/scratch/" chk=000295904.chk nprocshared=4 mem=3GB #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 000295904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 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 1 1 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 12 12 12 13 13 13 4 24 8 12 8 5 6 14 7 15 16 8 9 17 10 18 19 11 20 21 22 23 27 28 13 25 26 29 30 31 1.4362 0.9748 1.3741 1.4643 1.2071 1.5306 1.5602 1.1151 1.534 1.1101 1.1111 1.517 1.5059 1.1242 1.5262 1.11 1.1072 1.3302 1.0934 1.0964 1.0962 1.0958 1.082 1.08 1.5139 1.1045 1.1053 1.0967 1.0973 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 9 5 5 5 10 10 18 2 2 3 6 6 11 7 7 7 21 21 22 9 9 27 2 2 2 13 13 25 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 12 5 6 14 6 14 14 7 15 16 15 16 16 8 9 17 9 17 17 10 18 19 18 19 19 3 6 6 11 20 20 21 22 23 22 23 23 27 28 28 13 25 26 25 26 26 29 30 31 30 31 31 111.4817 118.3353 104.6017 109.293 107.816 113.9431 112.2078 108.7248 111.5419 110.2271 108.8257 110.3641 109.6083 106.1137 109.3244 112.2867 107.6566 109.2707 108.356 109.8596 111.4841 109.2093 110.19 109.9203 109.7221 106.1741 122.5893 107.9762 129.4345 123.065 114.5505 122.3826 111.5716 111.6943 111.1493 107.3627 107.3454 107.4874 122.8001 124.3952 112.8023 109.9053 108.4112 100.7666 112.6944 113.3671 110.9493 111.4324 111.691 111.1834 107.7227 107.3318 107.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 12 12 8 8 8 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 17 17 4 4 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 2 2 2 25 25 25 26 26 26 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 4 4 4 8 8 12 12 12 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 5 6 14 3 6 13 25 26 7 15 16 7 15 16 7 15 16 8 9 17 8 9 17 8 9 17 10 18 19 10 18 19 10 18 19 2 3 2 3 2 3 11 20 11 20 11 20 21 22 23 21 22 23 21 22 23 27 28 27 28 29 30 31 29 30 31 29 30 31 -175.9065 -53.5272 64.4912 -0.9711 178.9472 -77.0019 46.571 163.1147 -79.4856 157.5471 41.563 161.2231 38.2559 -77.7282 37.1209 -85.8463 158.1695 174.2016 -64.3523 56.6956 -69.2032 52.2429 173.2908 56.7539 178.2 -60.7521 179.053 57.3931 -58.8651 -58.0581 -179.718 64.0239 58.4616 -63.1983 -179.4564 -105.5381 74.3728 131.2087 -48.8804 11.5272 -168.5619 105.2141 -74.2921 -133.309 47.1848 -14.559 165.9348 -60.3843 59.7908 179.8348 60.8625 -178.9624 -58.9185 177.2641 -62.5608 57.4832 -179.2027 0.1934 0.2654 179.6615 -171.9788 -51.4423 68.3279 66.989 -172.4744 -52.7043 -60.0857 60.4508 -179.779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6135 LenP2D= 20313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.48D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00313 0.00339 0.00398 0.00421 0.00505 0.00608 0.00692 0.01011 0.01667 0.02063 0.03021 0.03033 0.03548 0.03589 0.04012 0.04377 0.04564 0.04842 0.04879 0.04990 0.05071 0.05341 0.05500 0.05557 0.05659 0.05727 0.05838 0.06234 0.07645 0.08279 0.08413 0.11664 0.12058 0.12184 0.13790 0.14591 0.15919 0.16000 0.16000 0.16002 0.16003 0.16025 0.16048 0.16051 0.16364 0.17102 0.17271 0.19210 0.20378 0.21126 0.21940 0.22107 0.22299 0.24587 0.25274 0.26239 0.28031 0.29256 0.29599 0.30207 0.30689 0.31120 0.31335 0.32048 0.32080 0.32561 0.32717 0.32890 0.33031 0.33129 0.33248 0.33586 0.34023 0.34084 0.34097 0.34161 0.34291 0.34502 0.35840 0.36291 0.36810 0.40707 0.50947 0.52610 0.59724 0.93591 RFO step: Lambda=-1.73736015D-08. 1 2 0.00102868 0.00000072 0.00000056 0.00000008 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 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 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 2.77714 1.87278 2.64343 2.83151 2.36755 2.90057 2.99731 2.10548 2.91958 2.09270 2.09170 2.88429 2.86095 2.09162 2.91663 2.09005 2.09775 2.55881 2.07568 2.09075 2.09145 2.08911 2.07023 2.07352 2.89338 2.08637 2.08165 2.08971 2.08591 2.08436 1.90812 2.03363 1.85546 1.91789 1.91320 1.99475 1.92109 1.86128 1.96659 1.90794 1.88465 1.92050 1.91003 1.87139 1.88490 1.97689 1.85963 1.93761 1.87445 1.92585 1.96037 1.89842 1.90857 1.92072 1.91040 1.86276 2.15330 1.92256 2.20671 2.16601 2.01848 2.09870 1.93557 1.94110 1.94402 1.87785 1.88054 1.88198 2.11875 2.12875 2.03567 1.93218 1.89144 1.80734 1.94395 1.95830 1.92507 1.91431 1.93764 1.93361 1.88738 1.88613 1.90344 3.03554 -1.08047 0.95965 -0.02921 3.07686 -1.49512 0.64159 2.68596 -1.21693 2.92509 0.89464 2.94753 0.80637 -1.22408 0.85378 -1.28738 2.96535 2.90697 -1.22285 0.89776 -1.29228 0.86108 2.98170 0.83462 2.98798 -1.17459 3.10285 0.97234 -1.05581 -1.04622 3.10646 1.07830 1.00584 -1.12467 3.13037 -1.56386 1.54087 2.54233 -0.63614 0.43558 -2.74288 1.78863 -1.35473 -2.37047 0.76936 -0.29437 2.84546 -1.04833 1.04065 3.14054 1.06946 -3.12474 -1.02486 3.11137 -1.08282 1.01706 -3.12255 0.01181 0.02088 -3.12794 -3.06684 -0.98207 1.13564 1.11057 -3.08784 -0.97014 -1.05724 1.02753 -3.13795 0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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-0.00022 -0.00019 -0.00018 -0.00021 -0.00018 -0.00017 -0.00020 -0.00017 -0.00012 -0.00012 -0.00012 -0.00020 -0.00020 -0.00020 -0.00023 -0.00024 -0.00024 0.00008 -0.00017 0.00005 -0.00020 0.00010 -0.00015 -0.00015 -0.00014 -0.00018 -0.00017 -0.00022 -0.00022 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00008 -0.00004 -0.00009 -0.00004 0.00032 0.00026 0.00029 0.00025 0.00019 0.00022 0.00036 0.00031 0.00033 0.00006 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00003 0.00007 0.00004 0.00004 0.00000 -0.00006 -0.00008 0.00002 -0.00003 0.00007 -0.00005 0.00000 -0.00001 -0.00009 0.00007 -0.00002 0.00006 0.00001 -0.00004 -0.00005 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00013 0.00006 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00059 0.00066 0.00060 -0.00031 -0.00015 0.00024 0.00034 0.00028 0.00014 0.00020 0.00019 0.00004 0.00011 0.00010 0.00019 0.00026 0.00025 0.00009 0.00015 0.00014 0.00021 0.00027 0.00025 0.00008 0.00014 0.00012 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00007 -0.00007 -0.00008 0.00048 0.00064 0.00041 0.00058 0.00042 0.00058 -0.00007 -0.00016 -0.00009 -0.00019 -0.00007 -0.00016 -0.00013 -0.00013 -0.00011 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00012 -0.00006 -0.00007 0.00004 0.00003 0.00007 0.00006 0.00008 0.00001 0.00001 0.00003 -0.00006 -0.00006 -0.00004 0.00004 -0.00001 -0.00002 -0.00009 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00008 0.00006 -0.00003 -0.00003 -0.00008 0.00000 0.00002 -0.00009 0.00017 -0.00004 -0.00001 -0.00004 -0.00013 0.00014 0.00002 0.00003 0.00000 -0.00006 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00006 0.00019 0.00001 -0.00014 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00158 0.00163 0.00165 -0.00025 -0.00033 0.00127 0.00137 0.00131 0.00057 0.00067 0.00067 0.00045 0.00056 0.00056 0.00053 0.00064 0.00064 -0.00010 -0.00007 -0.00005 0.00003 0.00006 0.00008 -0.00010 -0.00006 -0.00005 -0.00009 -0.00009 -0.00010 -0.00022 -0.00023 -0.00024 -0.00030 -0.00031 -0.00032 0.00056 0.00048 0.00046 0.00037 0.00052 0.00043 -0.00022 -0.00031 -0.00027 -0.00036 -0.00029 -0.00038 -0.00018 -0.00017 -0.00016 -0.00021 -0.00021 -0.00019 -0.00016 -0.00015 -0.00014 -0.00014 -0.00010 -0.00005 -0.00001 0.00038 0.00032 0.00037 0.00026 0.00020 0.00024 0.00030 0.00024 0.00029 2.77718 1.87277 2.64341 2.83142 2.36751 2.90057 2.99729 2.10547 2.91960 2.09273 2.09168 2.88429 2.86093 2.09165 2.91663 2.09003 2.09774 2.55881 2.07567 2.09074 2.09144 2.08911 2.07022 2.07349 2.89342 2.08639 2.08164 2.08971 2.08591 2.08434 1.90816 2.03360 1.85553 1.91796 1.91316 1.99472 1.92101 1.86128 1.96660 1.90785 1.88482 1.92046 1.91002 1.87135 1.88477 1.97703 1.85965 1.93764 1.87445 1.92578 1.96030 1.89840 1.90858 1.92077 1.91042 1.86277 2.15327 1.92254 2.20676 2.16597 2.01847 2.09874 1.93555 1.94110 1.94404 1.87787 1.88052 1.88198 2.11869 2.12875 2.03573 1.93237 1.89145 1.80720 1.94394 1.95825 1.92508 1.91429 1.93764 1.93362 1.88734 1.88615 1.90348 3.03712 -1.07884 0.96130 -0.02947 3.07653 -1.49385 0.64297 2.68728 -1.21636 2.92576 0.89531 2.94798 0.80692 -1.22353 0.85431 -1.28675 2.96599 2.90688 -1.22292 0.89771 -1.29225 0.86114 2.98177 0.83453 2.98792 -1.17463 3.10277 0.97225 -1.05591 -1.04644 3.10623 1.07806 1.00554 -1.12497 3.13005 -1.56330 1.54134 2.54278 -0.63576 0.43610 -2.74245 1.78841 -1.35504 -2.37074 0.76900 -0.29466 2.84508 -1.04851 1.04048 3.14038 1.06924 -3.12495 -1.02505 3.11122 -1.08298 1.01692 -3.12269 0.01171 0.02083 -3.12795 -3.06645 -0.98174 1.13601 1.11083 -3.08764 -0.96990 -1.05694 1.02777 -3.13766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004896 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.786235e-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 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 12 12 12 13 13 13 4 24 8 12 8 5 6 14 7 15 16 8 9 17 10 18 19 11 20 21 22 23 27 28 13 25 26 29 30 31 1.4696 0.991 1.3988 1.4984 1.2529 1.5349 1.5861 1.1142 1.545 1.1074 1.1069 1.5263 1.5139 1.1068 1.5434 1.106 1.1101 1.3541 1.0984 1.1064 1.1067 1.1055 1.0955 1.0973 1.5311 1.1041 1.1016 1.1058 1.1038 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 9 5 5 5 10 10 18 2 2 3 6 6 11 7 7 7 21 21 22 9 9 27 2 2 2 13 13 25 12 12 12 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 12 5 6 14 6 14 14 7 15 16 15 16 16 8 9 17 9 17 17 10 18 19 18 19 19 3 6 6 11 20 20 21 22 23 22 23 23 27 28 28 13 25 26 25 26 26 29 30 31 30 31 31 109.3273 116.5184 106.3099 109.8871 109.618 114.291 110.0701 106.6433 112.6772 109.317 107.9827 110.0366 109.4369 107.2226 107.9968 113.2672 106.549 111.0171 107.398 110.3428 112.3207 108.7713 109.3528 110.049 109.4581 106.728 123.3751 110.1543 126.4353 124.1031 115.6503 120.2465 110.8998 111.2169 111.3842 107.593 107.7468 107.8296 121.3954 121.9682 116.6352 110.7056 108.3717 103.5529 111.3804 112.2023 110.2987 109.6816 111.0188 110.7878 108.1388 108.0675 109.0594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 12 12 8 8 8 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 17 17 4 4 8 8 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 2 2 2 25 25 25 26 26 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 4 4 4 8 8 12 12 12 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 5 6 14 3 6 13 25 26 7 15 16 7 15 16 7 15 16 8 9 17 8 9 17 8 9 17 10 18 19 10 18 19 10 18 19 2 3 2 3 2 3 11 20 11 20 11 20 21 22 23 21 22 23 21 22 23 27 28 27 28 29 30 31 29 30 31 29 30 173.9236 -61.9064 54.9838 -1.6738 176.291 -85.6643 36.7604 153.8943 -69.7248 167.5954 51.2591 168.8813 46.2015 -70.1348 48.9182 -73.7617 169.902 166.5574 -70.0643 51.438 -74.042 49.3362 170.8386 47.8204 171.1987 -67.2989 177.7804 55.7112 -60.4933 -59.944 177.9868 61.7823 57.6304 -64.4388 179.3567 -89.6024 88.2851 145.6646 -36.448 24.9571 -157.1554 102.4807 -77.6202 -135.8182 44.0809 -16.8664 163.0327 -60.0651 59.625 179.9397 61.2753 -179.0347 -58.7199 178.2686 -62.0413 58.2734 -178.9088 0.6768 1.1965 -179.2179 -175.7168 -56.2682 65.0673 63.631 -176.9204 -55.5849 -60.5753 58.8733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.437860 0.000000 4.522763 2.265327 0.000000 1.436192 3.308346 3.183893 0.000000 2.348121 4.245411 3.238988 1.530587 0.000000 2.444890 2.340039 2.466656 1.560185 2.591353 0.000000 3.045501 5.252727 4.374058 2.533766 1.533974 3.918952 0.000000 3.765968 1.374054 1.207070 2.510328 3.127990 1.516965 4.324491 0.000000 2.989010 3.481508 2.979771 2.546365 3.014520 1.505906 4.524456 2.465114 0.000000 4.362635 6.414629 5.096804 3.890480 2.529308 5.101385 1.526243 5.351646 5.424456 0.000000 3.438652 4.354110 4.223051 3.484665 4.104092 2.494621 5.550028 3.598453 1.330233 6.465412 0.000000 5.813138 1.464271 2.732805 4.582170 5.297979 3.728167 6.159553 2.437625 4.745506 7.180433 5.656478 0.000000 6.086745 2.438314 3.152014 4.770498 5.279876 4.386056 5.789222 3.105024 5.566278 6.724480 6.636399 1.513883 0.000000 2.070260 3.129030 3.444298 1.115064 2.208216 2.189638 2.660689 2.713650 3.492096 4.136803 4.415803 4.266214 4.209070 0.000000 3.297700 3.944938 2.432847 2.179448 1.110122 2.697354 2.184174 2.707489 3.037760 2.771795 4.295583 4.788736 4.752598 2.729700 0.000000 2.432729 4.974797 3.854405 2.162123 1.111094 2.977205 2.175213 3.768160 2.861939 2.763635 3.747333 6.107975 6.251989 3.086447 1.775267 0.000000 2.652214 2.319729 3.303813 2.182197 3.527473 1.124198 4.704019 2.153860 2.163749 6.014705 2.628647 3.779385 4.587904 2.502195 3.770180 3.896751 0.000000 2.730535 5.795376 5.219998 2.752211 2.169229 4.278447 1.109978 4.968439 4.877040 2.171605 5.709421 6.828845 6.513875 2.846695 3.096287 2.523295 4.883401 0.000000 3.530305 4.957867 4.300474 2.778088 2.179730 4.108124 1.107168 4.241744 5.004210 2.166960 6.104798 5.696631 5.103419 2.460863 2.552770 3.096743 4.800641 1.772718 0.000000 3.593330 3.917542 2.718310 2.967824 2.881499 2.198084 4.401645 2.675753 1.093407 5.024120 2.126739 4.985566 5.692106 3.937408 2.615501 2.621106 3.103668 4.929595 4.949391 0.000000 4.444925 6.953981 5.544649 4.215850 2.800798 5.350631 2.182199 5.787629 5.390925 1.096401 6.296147 7.827899 7.533584 4.692086 3.135461 2.578947 6.279930 2.533215 3.090697 4.929866 0.000000 4.968803 6.264224 4.675496 4.224544 2.797902 5.202500 2.183586 5.165103 5.488038 1.096219 6.638204 6.855329 6.351573 4.465946 2.585187 3.126601 6.204620 3.096215 2.541414 4.928805 1.766673 0.000000 5.078629 7.212753 6.018409 4.703028 3.488052 6.021975 2.176438 6.250658 6.452814 1.095754 7.473704 7.914774 7.299158 4.769106 3.781584 3.773087 6.866460 2.514204 2.500705 6.102843 1.766102 1.767562 0.000000 0.974833 4.385952 4.915894 2.009565 3.231899 2.594829 3.926176 3.975148 3.233335 5.302199 3.424421 5.805241 6.200568 2.382404 4.089250 3.356635 2.368781 3.558310 4.263997 4.054662 5.414714 5.895339 5.977112 0.000000 6.320776 2.094218 2.542991 5.053547 5.568957 4.040726 6.554170 2.626026 4.755102 7.415759 5.670609 1.104548 2.191382 4.936347 4.891714 6.274732 4.253975 7.319431 6.194763 4.815138 7.992339 6.967000 8.219951 6.392244 0.000000 6.328043 1.992615 3.743844 5.238232 6.150534 4.309819 7.010149 3.248239 5.339544 8.128831 6.065367 1.105319 2.200209 4.858441 5.751715 6.937333 4.077568 7.578252 6.526811 5.734826 8.770652 7.873234 8.841888 6.156661 1.820656 0.000000 4.272510 5.304113 4.920490 4.401424 4.779170 3.494499 6.223745 4.476290 2.121201 6.962480 1.081964 6.527624 7.541691 5.397940 4.915306 4.224095 3.706940 6.386024 6.884936 2.501982 6.646361 7.106466 7.995328 4.326952 6.410941 6.954940 0.000000 3.455650 4.469657 4.844686 3.736288 4.661034 2.786719 6.005072 4.003786 2.135190 7.078249 1.079998 5.828789 6.857325 4.519121 4.993871 4.401481 2.468399 6.020000 6.485631 3.110113 6.959281 7.349292 8.025834 3.139173 5.986931 6.063269 1.800768 0.000000 7.180007 3.397687 4.034159 5.862380 6.310914 5.453461 6.749351 4.120158 6.580643 7.592643 7.635285 2.169744 1.096655 5.277450 5.721118 7.286815 5.625419 7.502955 6.004037 6.658816 8.440260 7.139942 8.109390 7.281126 2.597375 2.564198 8.512025 7.856244 0.000000 5.760047 2.651742 3.727831 4.555262 5.218721 4.417774 5.544607 3.417920 5.772647 6.617527 6.796518 2.173417 1.097265 3.781942 4.900930 6.249721 4.480911 6.132441 4.757088 6.033651 7.476138 6.397497 7.093786 5.804622 3.104794 2.570605 7.777960 6.895899 1.771793 0.000000 5.864170 2.777478 2.638798 4.465275 4.664615 4.253348 5.105978 2.932600 5.330220 5.871506 6.525188 2.169789 1.100801 4.001986 4.008792 5.642838 4.714003 5.949660 4.441189 5.271235 6.694560 5.396377 6.449857 6.149460 2.507944 3.112677 7.373358 6.896469 1.770219 1.769841 0.000000 0.8393615 0.5105609 0.3789247 -9.95545 -9.92112 -9.90504 -9.89270 -9.88987 -9.87987 -9.87962 -9.86892 -1.03164 -0.95026 -0.94075 -0.75297 -0.71078 -0.70428 -0.66632 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85949 0.94341 0.90499 1.13943 1.18968 1.13278 0.40844 0.38364 0.32231 1.13236 0.85929 0.95028 0.87971 1.02685 1.20722 1.20615 0.18357 0.41928 0.38939 1.13243 0.85922 0.97241 0.83130 1.25744 1.07935 1.08048 0.42437 0.33673 0.23448 1.17447 0.81401 0.74446 0.56605 0.81690 0.85001 0.87096 0.05340 0.00484 0.16163 1.17425 0.81416 0.72442 0.62722 0.89881 0.89882 0.88141 0.12952 0.12011 0.12996 1.17426 0.81392 0.72352 0.67808 0.87925 0.88158 0.89763 0.09588 0.12431 0.11189 1.17427 0.81426 0.72411 0.60547 0.89605 0.87853 0.88927 0.13912 0.11244 0.13570 1.17456 0.81386 0.80449 0.25089 0.84277 0.80035 0.83177 0.06806 0.11544 0.08718 1.17443 0.81406 0.76045 0.42056 0.76496 0.92539 0.90706 0.19194 -0.01795 0.04082 1.17422 0.81434 0.72621 0.67492 0.90926 0.91603 0.89464 0.20399 0.21938 0.17805 1.17441 0.81421 0.75476 0.59320 0.77369 0.94086 0.92290 0.28027 0.13912 0.23870 1.17441 0.81420 0.75235 0.59054 0.76531 0.85409 0.97081 0.10058 0.06199 0.17778 1.17419 0.81439 0.72784 0.67030 0.93309 0.86512 0.93798 0.22816 0.11181 0.22401 0.51653 0.28297 0.50958 0.25708 0.50829 0.26620 0.50491 0.25736 0.51163 0.26152 0.51559 0.29868 0.51542 0.22712 0.51459 0.26891 0.51488 0.27144 0.51568 0.26696 0.49750 0.16912 0.51148 0.26101 0.51518 0.26441 0.51923 0.25730 0.52105 0.25975 0.51059 0.26555 0.51091 0.26223 0.50888 0.23348 -2.1482 -0.1603 -1.7668 2.7861 -78.4050 -75.7856 -79.6060 2.5968 3.6083 -0.1043 -0.4728 2.1466 -1.6738 2.5968 3.6083 -0.1043 -61.2598 39.9337 -12.1835 -4.3137 -10.4066 8.5504 3.6915 22.6324 -5.4963 0.1409 -2264.3239 -1373.3801 -388.5377 50.4513 -14.0546 49.2094 20.1961 -40.3376 9.1894 -635.8924 -482.7890 -286.0088 22.8800 -10.8265 17.5001 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343930 0.000000 4.660024 2.335511 0.000000 1.469598 3.195962 3.289465 0.000000 2.404711 4.172165 3.413279 1.534916 0.000000 2.502254 2.399505 2.484078 1.586108 2.621965 0.000000 3.016003 5.200621 4.673380 2.563483 1.544973 3.988967 0.000000 3.802701 1.398842 1.252853 2.518186 3.190462 1.526302 4.461876 0.000000 3.120522 3.646294 2.938795 2.589382 3.046843 1.513949 4.558221 2.505817 0.000000 4.377249 6.409933 5.426485 3.936965 2.565211 5.182434 1.543412 5.521662 5.460646 0.000000 3.555047 4.614115 4.203280 3.534778 4.118152 2.534624 5.536817 3.678823 1.354064 6.439166 0.000000 5.732199 1.498371 2.772958 4.478883 5.202589 3.796326 6.089087 2.464452 4.908395 7.147897 5.937139 0.000000 5.987998 2.492330 3.351671 4.679003 5.154936 4.493872 5.687584 3.231917 5.715603 6.642160 6.881102 1.531112 0.000000 2.121460 2.835243 3.462483 1.114172 2.184283 2.183898 2.735211 2.610540 3.503524 4.205827 4.474942 3.974369 3.949338 0.000000 3.363796 3.890163 2.645708 2.169532 1.107407 2.759035 2.187619 2.797749 3.139995 2.817076 4.395710 4.685504 4.594092 2.605854 0.000000 2.545659 4.888605 3.902784 2.151788 1.106880 2.925828 2.179509 3.753355 2.797601 2.789209 3.659798 6.003050 6.118796 3.078320 1.782525 0.000000 2.640771 2.407706 3.295559 2.177366 3.525457 1.106838 4.738057 2.136576 2.163839 6.059763 2.677993 3.897795 4.755205 2.514281 3.797815 3.824125 0.000000 2.645877 5.702873 5.463576 2.764892 2.170235 4.302690 1.106007 5.056139 4.857303 2.185358 5.626566 6.734388 6.406365 2.973839 3.091329 2.528275 4.869540 0.000000 3.471227 4.913524 4.670245 2.813296 2.180802 4.223504 1.110080 4.424955 5.083735 2.180795 6.152778 5.627291 5.002718 2.527965 2.530486 3.094596 4.887401 1.778285 0.000000 3.791575 4.061517 2.661525 3.054218 2.982535 2.222210 4.506459 2.723785 1.098402 5.133370 2.130341 5.110594 5.805037 3.959296 2.787347 2.631207 3.108053 4.989111 5.086004 0.000000 4.478586 6.932241 5.788514 4.246555 2.830470 5.379503 2.196475 5.903609 5.366150 1.106376 6.193569 7.784022 7.444328 4.757894 3.185489 2.600688 6.271804 2.546617 3.106898 4.981581 0.000000 5.009067 6.288337 5.031844 4.272675 2.832023 5.307076 2.200768 5.360871 5.561570 1.106748 6.666323 6.837116 6.267000 4.488139 2.632393 3.148040 6.277726 3.111974 2.549660 5.066287 1.785824 0.000000 5.063442 7.215476 6.395368 4.758030 3.530190 6.119110 2.201941 6.447831 6.496158 1.105510 7.443862 7.895078 7.234292 4.870950 3.830603 3.807625 6.926266 2.537171 2.527293 6.221847 1.786577 1.787819 0.000000 0.991033 4.250901 5.022734 2.026304 3.278938 2.692156 3.862680 3.987323 3.476338 5.293576 3.722333 5.679817 6.042386 2.359201 4.142372 3.494855 2.407137 3.445485 4.138193 4.330118 5.450650 5.911356 5.922646 0.000000 6.252432 2.122937 2.447374 4.933998 5.465072 4.056967 6.484940 2.582356 4.882656 7.388266 5.924207 1.104060 2.189927 4.627626 4.786014 6.154209 4.311150 7.224546 6.130885 4.902752 7.948863 6.956256 8.210529 6.298379 0.000000 6.298890 2.057217 3.759945 5.189981 6.098768 4.435674 6.966324 3.284863 5.572451 8.114577 6.445212 1.101563 2.198275 4.627820 5.683716 6.885329 4.275402 7.515753 6.471981 5.911903 8.754138 7.865329 8.831643 6.083281 1.810032 0.000000 4.421987 5.580233 4.865667 4.454347 4.781871 3.533129 6.184674 4.551935 2.139902 6.894158 1.095518 6.825253 7.783135 5.455282 5.005269 4.128424 3.766387 6.282599 6.906930 2.478170 6.495768 7.092184 7.919160 4.674512 6.688203 7.361734 0.000000 3.484038 4.716494 4.829365 3.745637 4.638828 2.802528 5.948908 4.062512 2.147262 7.014619 1.097259 6.117398 7.114637 4.566009 5.058044 4.290414 2.502061 5.884263 6.493021 3.118462 6.823114 7.347089 7.952413 3.365562 6.249131 6.468470 1.865993 0.000000 7.092750 3.446773 4.154824 5.776352 6.176049 5.545700 6.649475 4.205851 6.704840 7.496857 7.868096 2.169710 1.105828 5.043138 5.537007 7.135939 5.792167 7.408774 5.912908 6.729382 8.333873 7.026961 8.039161 7.138256 2.551084 2.542125 8.737459 8.118418 0.000000 5.717941 2.730946 4.038599 4.559500 5.183587 4.625048 5.516746 3.637108 6.004040 6.602892 7.110476 2.185194 1.103814 3.640769 4.828645 6.212249 4.743635 6.099229 4.719733 6.235810 7.462571 6.377077 7.085612 5.676860 3.108182 2.550752 8.087117 7.215686 1.789210 0.000000 5.712248 2.797011 2.887211 4.315117 4.478164 4.297651 4.957453 3.047832 5.401211 5.748820 6.668451 2.181661 1.102995 3.691985 3.789422 5.443281 4.802077 5.795781 4.305274 5.322030 6.558380 5.276358 6.356537 5.946193 2.515529 3.110793 7.504949 7.043738 1.787741 1.797261 0.000000 0.7914896 0.5064396 0.3757531 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= 164 164 164 164 165 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6555 NPrTT= 32712 LenC2= 6118 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.56D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.341962696639 -616.360474545196 -0.018511848557 -616.598677737238 -0.238203192042 -616.552666860340 0.046010876899 -616.691606224189 -0.138939363850 -616.704218375249 -0.012612151059 -616.704661428294 -0.000443053046 -616.704717147822 -0.000055719527 -616.704722065403 -0.000004917581 -616.704533903754 0.000188161648 -616.704534075158 -0.000000171404 -616.704534246537 -0.000000171378 -616.704534332286 -0.000000085749 -616.704534350649 -0.000000018363 -616.704534351573 -0.000000000925 -616.704534351688 -0.000000000115 -616.704534351711 -0.000000000023 -616.704534352 17 6.143169655031e+02 -3.133754200938e+03 1.055995934688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45176767e-01 -6.30803607e-02 -6.95123833e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 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 1 1 0.022340998 0.006496494 -0.003695447 -0.002355052 0.009228644 -0.018852322 0.006780412 -0.028316408 0.064612225 -0.001307481 -0.002008587 0.003414348 -0.004191028 -0.003996818 0.005040946 -0.003192067 0.004421403 -0.005226334 0.002981708 0.001408672 -0.004125741 -0.001242974 0.028645361 -0.053743760 -0.002099040 -0.019499185 0.001570347 0.003445132 -0.004141584 0.000168952 0.004592611 0.022215425 0.002347161 -0.008733741 0.004491176 -0.002441005 0.002411153 -0.010540953 0.002915587 -0.003567644 -0.002972053 0.005971546 0.000833477 -0.001709639 -0.002603430 -0.002269779 -0.000617201 -0.003557606 0.002912406 -0.005622818 0.009181355 -0.001221732 0.000226556 0.001281947 -0.001919141 -0.000583200 0.000215980 0.001102587 0.002071662 0.004217975 0.003797237 0.004947185 0.001896350 -0.004527672 -0.001733363 0.004738238 0.003821446 -0.005467211 -0.001621873 -0.006821198 0.006110617 -0.010678211 -0.002176073 -0.002068061 0.000267627 -0.003629641 -0.004877423 0.004469637 0.003886705 0.004213650 0.009596567 -0.004507178 -0.000258205 -0.012866527 -0.005556849 -0.001986408 0.000775994 -0.000121168 0.001165250 -0.005487876 0.000533584 0.000757022 0.002217349 0.064612225 0.011398619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.715968123927 -616.715985330195 -0.000017206268 -616.715985145407 0.000000184788 -616.715985391988 -0.000000246581 -616.715985400716 -0.000000008728 -616.715985406905 -0.000000006190 -616.715985407229 -0.000000000324 -616.715985407239 -0.000000000010 -616.715985407241 -0.000000000002 -616.715985407 9 6.136476565064e+02 -3.111185248741e+03 1.045143756075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 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 -18.808988 -18.764552 -18.762310 -10.031074 -9.960941 -9.960097 -9.926443 -9.905997 -9.899092 -9.893648 -9.885189 -9.883194 -9.874916 -1.009250 -0.933021 -0.931198 -0.747929 -0.708114 -0.701022 -0.663145 -0.629318 -0.588789 -0.552290 -0.522015 -0.509181 -0.488114 -0.468712 -0.455248 -0.428938 -0.411321 -0.402652 -0.399118 -0.391602 -0.387110 -0.366725 -0.363462 -0.350760 -0.340961 -0.333468 -0.329809 -0.322974 -0.305359 -0.300597 -0.296237 -0.283214 -0.276335 -0.273683 -0.259834 -0.235347 -0.230960 -0.216528 -0.053441 -0.023897 0.040123 0.051176 0.081226 0.093562 0.096415 0.105558 0.107760 0.115278 0.123182 0.132760 0.141782 0.150703 0.157687 0.160114 0.166348 0.169986 0.172664 0.176145 0.183492 0.187010 0.188456 0.194538 0.208683 0.221880 0.224760 0.233918 0.235941 0.244700 0.261681 0.264186 0.278742 0.280081 0.284108 0.291300 0.300613 0.302555 0.305549 0.310865 0.333422 0.335419 0.341523 0.354101 0.367740 0.386004 0.407761 0.419351 0.430446 0.432344 0.445740 0.468161 0.481282 0.489123 0.500843 0.508601 0.530903 0.535277 0.546298 0.578529 0.601822 0.644453 0.661493 0.702357 0.734861 0.752946 0.786557 0.806781 0.819617 0.825650 0.841296 0.870113 0.887824 0.897587 0.918411 0.945607 0.960871 0.967773 0.981906 1.010884 1.034970 1.055663 1.059601 1.072531 1.077820 1.092355 1.096788 1.116794 1.136891 1.161459 1.172623 1.204300 1.227201 1.240586 1.264852 1.294151 1.357305 1.425311 1.464955 1.697987 1.710736 1.765220 22.378276 22.465210 22.485985 22.525602 22.598441 22.607820 22.657742 22.666833 22.689797 22.701329 41.500620 41.523118 41.560136 29.115714 29.116811 29.118148 15.956665 15.960510 15.959613 15.955194 15.955967 15.956865 15.956564 15.956492 15.958587 15.957719 2.483203 2.807101 2.525235 1.545361 1.437745 1.504282 1.538825 1.522827 1.572796 1.545942 1.308289 1.507184 1.584628 1.186894 1.436077 1.496969 1.377312 1.404108 1.224183 1.437080 1.256124 1.284854 1.319769 1.243763 1.357100 1.454521 1.353631 1.112884 1.316634 1.708263 1.862402 1.240000 1.274388 1.563434 2.254197 2.063014 1.872138 1.915824 2.285011 1.438143 1.479914 2.169973 1.294502 1.107501 1.093399 1.497840 1.095310 1.068636 1.199286 1.394150 1.121727 1.342297 1.488105 1.073925 1.357703 1.428448 1.277451 1.376719 1.323249 1.338735 1.057250 1.458005 1.270102 1.023775 1.533741 1.553523 1.554052 1.423445 1.418116 1.586819 1.431211 1.398113 1.537415 1.552006 1.247200 1.499743 1.755933 1.702708 1.541866 1.335446 1.555605 1.841717 1.820435 1.756509 2.209351 2.261742 1.721862 2.345992 2.271021 2.255537 2.286123 2.359595 2.083631 1.969261 2.093366 1.910197 2.553422 2.198951 2.071966 2.167216 2.225908 2.418367 2.639524 2.571523 2.709749 2.680507 2.668127 2.706162 2.890672 2.939847 3.077788 2.975833 2.863196 2.922681 2.921660 2.888398 2.891856 2.695781 2.872074 2.923373 2.674654 2.682148 2.567201 2.705207 2.663709 2.659833 2.695884 2.652894 2.611698 2.810780 2.699995 2.772635 2.759412 2.812660 2.851304 3.113344 3.011032 4.951059 5.065341 5.265205 57.403534 57.395101 57.405852 57.411129 57.406831 57.380557 57.392614 57.389618 57.379268 57.398383 105.849774 105.847525 105.839682 6.136476565064D+02 PT1826.500S 2018-04-18T02:14:34.000+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 O O O 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 H H -0.416461 -0.254112 -0.208223 -0.056738 -0.398694 -0.380310 -0.369241 0.210619 0.018299 -0.711047 -0.632121 -0.262066 -0.686883 0.200493 0.233342 0.225513 0.237731 0.226852 0.185726 0.257459 0.216499 0.213675 0.217359 0.333385 0.227509 0.220409 0.223466 0.219202 0.223862 0.226860 0.257637 0.00000 -9.96010 -9.92644 -9.90600 -9.89909 -9.89365 -9.88519 -9.88319 -9.87492 -1.00925 -0.93302 -0.93120 -0.74793 -0.70811 -0.70102 -0.66315 -0.62932 -0.58879 -0.55229 -0.52202 -0.50918 -0.48811 -0.46871 -0.45525 -0.42894 -0.41132 -0.40265 -0.39912 -0.39160 -0.38711 -0.36673 -0.36346 -0.35076 -0.34096 -0.33347 -0.32981 -0.32297 -0.30536 -0.30060 -0.29624 -0.28321 -0.27633 -0.27368 -0.25983 -0.23535 -0.23096 -0.21653 -0.05344 -0.02390 0.04012 0.05118 0.08123 0.09356 0.09642 0.10556 0.10776 0.11528 0.12318 0.13276 0.14178 0.15070 0.15769 0.16011 0.16635 0.16999 0.17266 0.17614 0.18349 0.18701 0.18846 0.19454 0.20868 0.22188 0.22476 0.23392 0.23594 0.24470 0.26168 0.26419 0.27874 0.28008 0.28411 0.29130 0.30061 0.30256 0.30555 0.31087 0.33342 0.33542 0.34152 0.35410 0.36774 0.38600 0.40776 0.41935 0.43045 0.43234 0.44574 0.46816 0.48128 0.48912 0.50084 0.50860 0.53090 0.53528 0.54630 0.57853 0.60182 0.64445 0.66149 0.70236 0.73486 0.75295 0.78656 0.80678 0.81962 0.82565 0.84130 0.87011 0.88782 0.89759 0.91841 0.94561 0.96087 0.96777 0.98191 1.01088 1.03497 1.05566 1.05960 1.07253 1.07782 1.09236 1.09679 1.11679 1.13689 1.16146 1.17262 1.20430 1.22720 1.24059 1.26485 1.29415 1.35731 1.42531 1.46495 1.69799 1.71074 1.76522 22.37828 22.46521 22.48598 22.52560 22.59844 22.60782 22.65774 22.66683 22.68980 22.70133 41.50062 41.52312 41.56014 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 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 -18.80899 -18.76455 -18.76231 -10.03107 -9.96094 -9.96010 -9.92644 -9.90600 -9.89909 -9.89365 -9.88519 -9.88319 -9.87492 -1.00925 -0.93302 -0.93120 -0.74793 -0.70811 -0.70102 -0.66315 -0.62932 -0.58879 -0.55229 -0.52202 -0.50918 -0.48811 -0.46871 -0.45525 -0.42894 -0.41132 -0.40265 -0.39912 -0.39160 -0.38711 -0.36673 -0.36346 -0.35076 -0.34096 -0.33347 -0.32981 -0.32297 -0.30536 -0.30060 -0.29624 -0.28321 -0.27633 -0.27368 -0.25983 -0.23535 -0.23096 -0.21653 -0.05344 -0.02390 0.04012 0.05118 0.08123 0.09356 0.09642 0.10556 0.10776 0.11528 0.12318 0.13276 0.14178 0.15070 0.15769 0.16011 0.16635 0.16999 0.17266 0.17614 0.18349 0.18701 0.18846 0.19454 0.20868 0.22188 0.22476 0.23392 0.23594 0.24470 0.26168 0.26419 0.27874 0.28008 0.28411 0.29130 0.30061 0.30256 0.30555 0.31087 0.33342 0.33542 0.34152 0.35410 0.36774 0.38600 0.40776 0.41935 0.43045 0.43234 0.44574 0.46816 0.48128 0.48912 0.50084 0.50860 0.53090 0.53528 0.54630 0.57853 0.60182 0.64445 0.66149 0.70236 0.73486 0.75295 0.78656 0.80678 0.81962 0.82565 0.84130 0.87011 0.88782 0.89759 0.91841 0.94561 0.96087 0.96777 0.98191 1.01088 1.03497 1.05566 1.05960 1.07253 1.07782 1.09236 1.09679 1.11679 1.13689 1.16146 1.17262 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85943 0.94652 0.92239 1.12502 1.24323 1.06463 0.40757 0.44307 0.28472 1.13243 0.85925 0.95266 0.89915 1.04748 1.18255 1.17868 0.23496 0.40413 0.37785 1.13253 0.85914 0.97572 0.85442 1.22957 1.08831 1.05961 0.43178 0.37558 0.23383 1.17452 0.81399 0.74194 0.58781 0.81643 0.85280 0.84495 0.06925 0.01773 0.14076 1.17426 0.81418 0.72505 0.62481 0.89649 0.89714 0.88021 0.13093 0.12476 0.12544 1.17429 0.81393 0.72419 0.67515 0.86288 0.87986 0.90500 0.09176 0.11411 0.10582 1.17429 0.81427 0.72349 0.61309 0.89024 0.87633 0.88801 0.12934 0.11530 0.13660 1.17467 0.81388 0.80518 0.28186 0.82608 0.77380 0.82475 0.08407 0.13238 0.06832 1.17446 0.81409 0.76003 0.44179 0.76331 0.90878 0.90711 0.19447 -0.00584 0.04192 1.17426 0.81437 0.72471 0.68597 0.90145 0.90991 0.88847 0.20166 0.21911 0.17919 1.17445 0.81424 0.75452 0.60648 0.77101 0.91871 0.91826 0.27672 0.14137 0.23220 1.17444 0.81420 0.75079 0.60596 0.76914 0.83296 0.97127 0.10876 0.05830 0.17649 1.17423 0.81440 0.72787 0.67524 0.92665 0.85691 0.93477 0.22211 0.10922 0.22526 0.51583 0.28229 0.51099 0.26202 0.51034 0.26567 0.51058 0.24771 0.51216 0.25450 0.51428 0.30515 0.51259 0.23497 0.51068 0.27516 0.51093 0.28047 0.51149 0.27332 0.49068 0.17443 0.50999 0.25298 0.51596 0.25963 0.51290 0.26853 0.51348 0.27313 0.50682 0.27321 0.50873 0.26585 0.50846 0.24298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 H H -0.428959 -0.269135 -0.240494 -0.060177 -0.393269 -0.346979 -0.360953 0.215009 -0.000120 -0.699091 -0.607968 -0.262310 -0.666663 0.201881 0.226985 0.223996 0.241705 0.233338 0.180573 0.252434 0.214160 0.208601 0.215188 0.334893 0.237034 0.224410 0.218574 0.213392 0.219965 0.225421 0.248558 0.00000 -7.96683053e-01 -2.91281602e-01 -7.85466403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0250 -0.7404 -1.9965 2.9384 -78.0886 -75.9482 -80.1246 3.5309 4.7718 -0.6238 -0.0348 2.1055 -2.0708 3.5309 4.7718 -0.6238 -59.6339 29.2566 -16.8377 -4.1918 -15.1865 6.1533 7.2596 19.0112 -3.1820 1.9671 -2219.0294 -1454.9258 -410.8297 42.5872 -11.9016 39.3455 0.0203 -41.4436 -15.6863 -633.9459 -489.4873 -301.5554 17.6816 -7.6393 14.8900 0 -616.7159854 3.004E-9 1.143E-5 -0.0258547,1.5654219,-1.5395672,2.6251056,3.5477168,-0.4638069 C01 [X(C10H18O3)] -0.7966831 -0.2912816 -0.7854664 @ 0.000000038 -0.000007670 -0.000033389 0.000007819 0.000022435 0.000032332 0.000003033 0.000009246 -0.000032232 -0.000021220 -0.000013342 0.000008585 0.000006890 0.000024154 -0.000014564 0.000023019 0.000021377 0.000015021 0.000006905 -0.000012559 -0.000014828 -0.000024212 -0.000033592 0.000010641 0.000000077 -0.000000171 0.000010580 -0.000005091 -0.000003842 -0.000001011 0.000000762 0.000005730 -0.000007036 0.000007355 -0.000003688 0.000000670 -0.000011297 0.000005188 -0.000001661 0.000004304 -0.000001001 0.000003935 -0.000009271 -0.000007474 0.000005147 -0.000001202 -0.000018424 0.000009140 0.000001467 0.000011728 0.000003322 -0.000008896 0.000000872 -0.000000847 0.000000193 0.000001337 -0.000005714 0.000003021 -0.000007250 0.000000431 -0.000000073 -0.000009069 -0.000009254 -0.000000279 -0.000005739 -0.000010237 -0.000001953 -0.000005517 -0.000006377 0.000005550 0.000017702 0.000016647 0.000002328 0.000004680 0.000004262 0.000009551 0.000008539 -0.000002093 0.000001170 -0.000006907 0.000012128 0.000007433 -0.000003731 0.000015110 0.000000596 -0.000000324 -0.000004184 -0.000003576 0.000005672 -0.000001229 -0.000004437 0.000001639 -0.000003295 168.10519999999997 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295904 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22703.inp" -scrdir="/scratch/" chk=000295904-Freq.chk nprocshared=4 mem=3GB #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 000295904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 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 1 1 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000037 0.099823 0.031108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.948882e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.6778529029 166 384 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343930 0.000000 4.660023 2.335510 0.000000 1.469597 3.195963 3.289466 0.000000 2.404711 4.172164 3.413279 1.534915 0.000000 2.502254 2.399505 2.484078 1.586109 2.621966 0.000000 3.016002 5.200621 4.673381 2.563483 1.544974 3.988968 0.000000 3.802701 1.398842 1.252852 2.518187 3.190462 1.526302 4.461876 0.000000 3.120522 3.646293 2.938794 2.589381 3.046842 1.513949 4.558221 2.505816 0.000000 4.377249 6.409933 5.426485 3.936965 2.565211 5.182435 1.543412 5.521661 5.460646 0.000000 3.555047 4.614115 4.203280 3.534778 4.118152 2.534624 5.536817 3.678824 1.354065 6.439166 0.000000 5.732199 1.498371 2.772958 4.478884 5.202589 3.796326 6.089087 2.464453 4.908395 7.147897 5.937140 0.000000 5.987999 2.492331 3.351672 4.679004 5.154937 4.493873 5.687584 3.231917 5.715604 6.642161 6.881103 1.531112 0.000000 2.121459 2.835243 3.462483 1.114172 2.184283 2.183898 2.735211 2.610540 3.503524 4.205827 4.474942 3.974369 3.949339 0.000000 3.363795 3.890163 2.645709 2.169532 1.107407 2.759036 2.187619 2.797749 3.139994 2.817076 4.395711 4.685505 4.594093 2.605853 0.000000 2.545659 4.888605 3.902784 2.151787 1.106880 2.925829 2.179508 3.753356 2.797601 2.789208 3.659799 6.003051 6.118796 3.078320 1.782525 0.000000 2.640770 2.407706 3.295559 2.177366 3.525457 1.106837 4.738057 2.136576 2.163839 6.059763 2.677994 3.897796 4.755206 2.514281 3.797816 3.824125 0.000000 2.645877 5.702872 5.463576 2.764891 2.170235 4.302690 1.106007 5.056138 4.857303 2.185358 5.626566 6.734388 6.406365 2.973838 3.091328 2.528275 4.869539 0.000000 3.471227 4.913524 4.670246 2.813296 2.180803 4.223505 1.110080 4.424955 5.083735 2.180795 6.152779 5.627292 5.002719 2.527965 2.530486 3.094596 4.887401 1.778285 0.000000 3.791575 4.061517 2.661524 3.054218 2.982536 2.222209 4.506459 2.723785 1.098402 5.133370 2.130342 5.110593 5.805037 3.959295 2.787347 2.631208 3.108053 4.989111 5.086005 0.000000 4.478585 6.932240 5.788514 4.246554 2.830469 5.379503 2.196475 5.903608 5.366149 1.106376 6.193569 7.784022 7.444328 4.757893 3.185488 2.600687 6.271804 2.546616 3.106898 4.981581 0.000000 5.009067 6.288336 5.031845 4.272676 2.832023 5.307076 2.200769 5.360871 5.561569 1.106749 6.666323 6.837116 6.267001 4.488138 2.632392 3.148040 6.277725 3.111974 2.549660 5.066287 1.785825 0.000000 5.063442 7.215475 6.395369 4.758029 3.530190 6.119110 2.201941 6.447831 6.496158 1.105511 7.443862 7.895078 7.234292 4.870950 3.830603 3.807625 6.926266 2.537171 2.527292 6.221848 1.786577 1.787820 0.000000 0.991033 4.250901 5.022734 2.026304 3.278938 2.692156 3.862679 3.987323 3.476338 5.293576 3.722333 5.679818 6.042387 2.359201 4.142372 3.494854 2.407136 3.445484 4.138193 4.330118 5.450649 5.911356 5.922645 0.000000 6.252431 2.122937 2.447374 4.933998 5.465073 4.056967 6.484940 2.582356 4.882656 7.388267 5.924207 1.104059 2.189927 4.627627 4.786015 6.154210 4.311150 7.224546 6.130885 4.902751 7.948863 6.956256 8.210529 6.298379 0.000000 6.298890 2.057218 3.759944 5.189982 6.098768 4.435673 6.966324 3.284863 5.572451 8.114577 6.445213 1.101563 2.198276 4.627821 5.683716 6.885329 4.275402 7.515753 6.471982 5.911902 8.754137 7.865328 8.831643 6.083281 1.810031 0.000000 4.421987 5.580233 4.865667 4.454346 4.781870 3.533128 6.184674 4.551935 2.139902 6.894158 1.095517 6.825253 7.783136 5.455281 5.005268 4.128424 3.766387 6.282599 6.906931 2.478170 6.495767 7.092184 7.919160 4.674512 6.688203 7.361734 0.000000 3.484038 4.716493 4.829365 3.745637 4.638828 2.802527 5.948908 4.062512 2.147262 7.014619 1.097259 6.117398 7.114637 4.566009 5.058044 4.290414 2.502061 5.884262 6.493021 3.118462 6.823114 7.347090 7.952413 3.365562 6.249131 6.468469 1.865993 0.000000 7.092749 3.446773 4.154824 5.776353 6.176049 5.545700 6.649475 4.205851 6.704839 7.496857 7.868097 2.169709 1.105827 5.043138 5.537008 7.135939 5.792167 7.408774 5.912909 6.729381 8.333872 7.026961 8.039161 7.138256 2.551084 2.542125 8.737459 8.118417 0.000000 5.717940 2.730946 4.038600 4.559501 5.183587 4.625049 5.516746 3.637109 6.004040 6.602892 7.110477 2.185195 1.103815 3.640769 4.828645 6.212249 4.743635 6.099229 4.719733 6.235809 7.462570 6.377077 7.085611 5.676860 3.108182 2.550753 8.087117 7.215686 1.789211 0.000000 5.712247 2.797011 2.887212 4.315118 4.478164 4.297652 4.957453 3.047832 5.401212 5.748820 6.668452 2.181661 1.102995 3.691985 3.789423 5.443281 4.802077 5.795781 4.305274 5.322030 6.558380 5.276358 6.356537 5.946193 2.515529 3.110794 7.504949 7.043738 1.787740 1.797261 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,13,7,9,12,5,6,4,8,1,3,2/CRV:2.3,5.3,10.3,12.1/rA:31OOO1CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s6;s6;s7;s9;s2;s12;s4;s5;s5;s6;s7;s7;s9;s10;s10;s10;s1;s12;s12;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7914895 0.5064395 0.3757531 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= 6555 NPrTT= 32712 LenC2= 6118 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.56D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.360816800343 -616.326950884558 0.033865915784 -616.567871779179 -0.240920894621 -616.537026757126 0.030845022053 -616.686983263701 -0.149956506575 -616.715330533262 -0.028347269561 -616.715908491089 -0.000577957827 -616.716053852680 -0.000145361591 -616.716064017300 -0.000010164620 -616.716065102603 -0.000001085303 -616.716006120645 0.000058981959 -616.716006360755 -0.000000240111 -616.716006293897 0.000000066858 -616.716006409044 -0.000000115146 -616.716006415515 -0.000000006471 -616.716006416179 -0.000000000665 -616.716006416304 -0.000000000124 -616.716006416300 0.000000000004 -616.716006416 18 6.136475856265e+02 -3.111185347094e+03 1.045143902148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408286. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.37D+02 5.13D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 5.03D+01 2.07D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.12D-01 3.55D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 4.04D-05 8.58D-04. 41 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 2.67D-09 5.00D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.18D-13 3.54D-08. 1 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 1.42D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.836 -10.134 131.253 3.560 1.907 103.653 175.661 -22.890 200.358 5.497 14.500 196.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.600S 2018-04-18T02:20:14.000+02:00 -18.80899 -18.76454 -18.76230 -10.03107 -9.96094 -9.96010 -9.92645 -9.90599 -9.89909 -9.89365 -9.88519 -9.88319 -9.87491 -1.00925 -0.93302 -0.93119 -0.74793 -0.70811 -0.70102 -0.66314 -0.62932 -0.58879 -0.55229 -0.52202 -0.50918 -0.48811 -0.46871 -0.45524 -0.42894 -0.41132 -0.40265 -0.39912 -0.39160 -0.38711 -0.36672 -0.36346 -0.35076 -0.34096 -0.33346 -0.32981 -0.32297 -0.30536 -0.30060 -0.29624 -0.28321 -0.27633 -0.27368 -0.25983 -0.23534 -0.23096 -0.21652 -0.05343 -0.02391 0.04013 0.05118 0.08123 0.09356 0.09641 0.10556 0.10776 0.11528 0.12318 0.13276 0.14178 0.15070 0.15769 0.16011 0.16635 0.16999 0.17267 0.17614 0.18349 0.18701 0.18846 0.19454 0.20869 0.22188 0.22477 0.23392 0.23595 0.24469 0.26168 0.26419 0.27871 0.28009 0.28410 0.29131 0.30062 0.30257 0.30556 0.31087 0.33342 0.33543 0.34153 0.35411 0.36774 0.38599 0.40776 0.41937 0.43044 0.43235 0.44575 0.46815 0.48128 0.48913 0.50084 0.50860 0.53088 0.53528 0.54632 0.57854 0.60182 0.64446 0.66150 0.70236 0.73486 0.75295 0.78653 0.80677 0.81962 0.82565 0.84130 0.87012 0.88783 0.89758 0.91841 0.94560 0.96087 0.96777 0.98190 1.01088 1.03497 1.05566 1.05960 1.07253 1.07782 1.09235 1.09679 1.11680 1.13690 1.16146 1.17263 1.20430 1.22720 1.24059 1.26485 1.29415 1.35731 1.42530 1.46496 1.69800 1.71075 1.76522 22.37828 22.46521 22.48598 22.52560 22.59844 22.60782 22.65774 22.66683 22.68980 22.70133 41.50062 41.52312 41.56014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 H H -0.428965 -0.269137 -0.240528 -0.060226 -0.393200 -0.347247 -0.360994 0.215246 -0.000107 -0.699053 -0.607935 -0.262344 -0.666722 0.201903 0.226959 0.224009 0.241730 0.233337 0.180584 0.252489 0.214144 0.208592 0.215179 0.334887 0.237044 0.224425 0.218562 0.213381 0.219980 0.225439 0.248567 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 O C C C C C C C C C C -0.094078 -0.269137 -0.240528 0.141677 0.057769 -0.105516 0.052927 0.215246 0.252382 -0.061138 -0.175992 0.199125 0.027263 0.00000 8.25806715e-01 -2.56899435e-01 7.67206698e-01 1.22836246e+02 -1.01343072e+01 1.31252745e+02 3.56014624e+00 1.90678883e+00 1.03653041e+02 -6.4977 -0.0007 -0.0006 -0.0003 3.8419 13.5023 24.6250 42.3232 49.5854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5653 42.2252 49.5707 71.9381 78.6450 92.8897 97.8229 126.6736 169.0839 181.5864 225.7138 243.8021 246.4166 296.1385 310.2111 316.8405 317.6385 366.7449 388.7754 447.5349 466.0279 533.9156 646.3509 702.1585 737.6151 744.5315 800.7317 812.9886 835.6327 860.8470 901.1120 921.0178 941.2688 960.8243 973.9988 1014.2601 1016.7202 1039.5344 1066.9941 1087.1439 1093.9037 1104.4085 1118.0269 1153.2599 1157.4631 1207.2540 1229.1679 1260.4102 1277.2929 1281.3020 1289.5583 1296.2527 1305.0352 1336.4267 1354.4132 1354.9513 1390.1800 1390.5740 1402.4262 1432.1144 1456.0296 1458.4330 1464.5690 1475.4347 1479.3599 1483.2386 1487.2515 1633.3591 1663.0312 2934.7517 2968.1076 2972.1441 2990.0815 2992.8375 3013.8237 3029.5291 3031.2560 3054.2977 3071.6199 3072.7883 3088.0742 3089.3160 3092.7661 3119.3923 3121.4870 3197.3761 3555.0611 3.9405 3.4918 2.7828 2.6367 3.6802 2.8282 2.7149 2.7261 2.4150 4.0845 1.3007 1.1417 2.1325 2.8583 2.5674 2.2525 1.7356 3.8052 2.9425 3.1384 2.7922 2.2798 3.9682 3.8948 2.7888 1.2371 1.9445 1.7692 1.7270 2.1974 1.7980 2.7585 1.3380 2.1409 2.1942 1.1809 2.8317 2.7561 2.2509 2.0190 2.1093 2.6461 1.7782 1.9757 2.0438 1.3741 1.2760 1.2395 1.1179 1.3242 1.2281 1.1936 1.2811 1.2832 1.3292 1.4132 1.2363 1.2323 1.5756 1.2201 1.0949 1.0785 1.0432 1.0586 1.0423 1.0509 1.0776 9.1174 4.7937 1.0841 1.0618 1.0384 1.0604 1.0359 1.0845 1.0947 1.0595 1.1020 1.0991 1.1014 1.0975 1.0609 1.1029 1.1065 1.0936 1.1141 1.0660 0.0011 0.0037 0.0040 0.0080 0.0134 0.0144 0.0153 0.0258 0.0407 0.0794 0.0390 0.0400 0.0763 0.1477 0.1456 0.1332 0.1032 0.3015 0.2620 0.3703 0.3573 0.3829 0.9767 1.1314 0.8940 0.4040 0.7346 0.6890 0.7105 0.9594 0.8602 1.3787 0.6984 1.1645 1.2264 0.7158 1.7247 1.7548 1.5098 1.4059 1.4871 1.9016 1.3096 1.5482 1.6132 1.1799 1.1359 1.1601 1.0746 1.2809 1.2033 1.1816 1.2855 1.3504 1.4366 1.5287 1.4077 1.4040 1.8258 1.4743 1.3676 1.3515 1.3184 1.3577 1.3440 1.3622 1.4043 14.3312 7.8113 5.5011 5.5111 5.4044 5.5856 5.4667 5.8041 5.9195 5.7359 6.0568 6.1096 6.1273 6.1662 5.9656 6.2153 6.3438 6.2782 6.7105 7.9379 0.9019 0.4113 0.4711 0.0241 0.2927 0.3489 0.4668 0.3502 3.7517 4.6529 3.6451 1.3284 0.9403 19.7202 7.0025 37.4020 101.6256 4.7330 1.7805 3.7194 14.5293 3.8557 8.9656 12.3480 14.2962 3.9834 5.1197 2.7578 14.8644 20.0967 8.3196 6.9522 56.5659 67.9705 33.6072 10.8623 83.2668 22.1468 35.2621 94.9128 53.9463 127.2258 5.4663 11.6213 49.7083 51.4273 12.8783 35.0887 1.5890 29.0532 17.1574 9.6716 22.0968 8.2474 2.3381 7.4334 15.9111 20.1525 4.6659 6.1602 14.6367 2.6282 16.3805 3.3047 12.5079 14.3723 13.1068 141.3545 12.8670 45.2891 39.3872 30.3446 20.8504 18.0080 15.0163 2.6064 31.4190 2.9776 52.8443 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