Gaussian 09 GINC-KIMIK2073 CBGUSER 000228532 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11701.inp" -scrdir="/scratch/" chk=000228532.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 000228532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 6 17 5 17 25 6 8 9 10 11 7 12 13 10 19 11 20 21 22 14 23 15 24 16 26 16 27 28 18 29 30 31 1.2154 1.2118 1.4264 1.4203 1.0231 1.4887 1.4032 1.4064 1.407 1.4142 1.4991 1.4015 1.4016 1.3925 1.0934 1.3908 1.095 1.0961 1.0868 1.3973 1.0905 1.3978 1.0916 1.3994 1.0888 1.3986 1.0889 1.0894 1.5023 1.0984 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 6 6 8 3 3 10 1 1 4 6 6 12 4 4 10 4 4 11 5 5 8 5 5 9 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 3 17 17 17 29 29 30 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 25 25 8 9 9 10 11 11 4 7 7 12 13 13 10 19 19 11 20 20 8 21 21 9 22 22 14 23 23 15 24 24 16 26 26 16 27 27 15 28 28 3 18 18 29 30 31 30 31 31 126.2787 115.5694 118.1518 122.2883 118.3111 119.3754 122.5608 117.2077 120.2313 121.3765 120.8475 117.7758 120.862 118.9505 120.1546 120.7432 120.0285 119.2264 120.7215 119.0362 120.242 119.5293 120.3929 120.0776 119.3885 120.9469 119.6637 119.7983 120.095 120.1055 119.8424 119.7121 120.4438 120.0646 119.925 120.0104 120.0094 119.9028 120.0864 120.122 119.9216 119.956 122.4143 124.1311 113.4546 112.6761 109.6784 112.7211 106.6478 108.0994 106.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 17 17 25 25 5 5 25 25 8 8 9 9 6 6 9 9 6 6 8 8 3 3 11 11 3 3 10 10 1 1 4 4 6 6 13 13 6 6 12 12 4 4 19 19 4 4 20 20 7 7 23 23 7 7 24 24 12 12 26 26 13 13 27 27 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 5 5 5 5 17 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 10 11 10 11 2 18 2 18 1 7 1 7 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 12 13 12 13 14 23 14 23 15 24 15 24 5 21 5 21 5 22 5 22 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 29 30 31 29 30 31 -1.0935 179.0932 178.7322 -1.081 -0.3749 179.6989 179.8034 -0.1228 -155.585 24.5232 22.5768 -157.315 179.0694 -0.4346 0.9265 -178.5775 -179.4711 0.3518 -1.2543 178.5686 179.7754 -0.3608 -0.4169 179.447 179.9132 0.2633 0.0954 -179.5545 -132.0868 45.8281 47.8056 -134.2795 178.517 -1.0804 0.6271 -178.9702 -179.0414 0.4844 -1.1114 178.4144 -0.0996 -179.9639 179.4084 -0.4559 0.7455 -179.6001 -179.0753 0.5791 0.1719 -179.7806 179.7692 -0.1833 0.7961 -179.6228 -178.7262 0.855 -0.4865 179.7424 179.466 -0.3051 0.0004 179.7714 -179.58 0.191 118.6273 -0.0039 -118.6906 -61.448 179.9208 61.2341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 9045 NPrTT= 46777 LenC2= 7806 LenP2D= 25617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.15D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00728 0.01025 0.01339 0.01383 0.01424 0.01486 0.01661 0.01785 0.01843 0.01967 0.02039 0.02054 0.02086 0.02092 0.02097 0.02099 0.02101 0.02105 0.02109 0.02112 0.02113 0.02125 0.02133 0.02902 0.04428 0.07160 0.07481 0.15096 0.15653 0.15800 0.15991 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16023 0.16071 0.21940 0.21975 0.22010 0.22472 0.23064 0.23241 0.23363 0.23999 0.24251 0.24965 0.24997 0.25420 0.28067 0.31621 0.32990 0.33188 0.33788 0.33860 0.33904 0.34235 0.34277 0.34646 0.34696 0.34891 0.34951 0.34992 0.35154 0.36237 0.36798 0.41006 0.41325 0.41393 0.41701 0.42121 0.43840 0.44132 0.44526 0.45234 0.45669 0.45772 0.45841 0.46589 0.49138 0.54350 0.77497 0.98629 RFO step: Lambda=-7.77370445D-08. 1 2 0.00064495 0.00000090 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40801 2.38741 2.68242 2.65118 1.93413 2.83195 2.68552 2.68809 2.68633 2.69376 2.84379 2.68617 2.68573 2.66164 2.06871 2.64717 2.06866 2.06154 2.07473 2.66892 2.06915 2.66216 2.06934 2.67222 2.07033 2.67672 2.07022 2.07083 2.88838 2.08979 2.07706 2.08980 2.25072 2.01030 2.02216 2.15557 2.06091 2.06470 2.15059 2.04760 2.08497 2.09092 2.08565 2.10662 2.14243 2.05945 2.07906 2.12241 2.08984 2.07032 2.10835 2.06379 2.11103 2.08382 2.08258 2.11678 2.10178 2.09077 2.09063 2.09931 2.09384 2.08940 2.10365 2.06452 2.11499 2.09729 2.09088 2.09501 2.09493 2.09377 2.09447 2.09183 2.09525 2.09607 2.15589 2.14581 1.98148 1.94262 1.89490 1.94341 1.89729 1.88710 1.89757 -0.02124 3.12805 3.12038 -0.01351 -0.00230 3.13957 3.13926 -0.00205 -2.66402 0.47978 0.40824 -2.73114 3.08550 -0.01758 0.01338 -3.08970 -3.10268 0.03274 -0.02674 3.10867 3.13151 -0.01412 -0.01794 3.11961 3.13900 0.00072 0.00481 -3.13347 -2.58877 0.48010 0.55062 -2.66369 3.07846 -0.02464 0.01037 -3.09273 -3.09646 0.03681 -0.02486 3.10840 0.00878 -3.12869 3.11229 -0.02518 0.01792 -3.12699 -3.11734 0.02094 0.01000 -3.12582 3.11319 -0.02262 0.01894 -3.12803 -3.11408 0.02213 -0.01612 3.13426 3.11969 -0.01312 0.00169 3.13449 -3.13452 -0.00172 2.08280 -0.00487 -2.09336 -1.05907 3.13645 1.04795 -0.00002 0.00012 -0.00002 0.00002 0.00000 0.00006 0.00000 -0.00004 0.00002 -0.00001 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-0.00005 0.00019 0.00017 -0.00009 -0.00011 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00061 -0.00077 -0.00060 -0.00076 -0.00005 -0.00004 0.00011 0.00012 0.00005 0.00007 -0.00009 -0.00008 0.00004 0.00005 0.00011 0.00012 0.00010 0.00008 0.00013 0.00011 -0.00005 -0.00003 -0.00006 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00000 0.00006 0.00003 -0.00009 -0.00009 -0.00011 -0.00014 -0.00015 -0.00017 0.00000 0.00013 -0.00005 0.00002 0.00000 0.00015 -0.00001 -0.00010 0.00004 -0.00004 0.00006 0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00014 0.00001 -0.00004 0.00000 0.00010 0.00003 -0.00012 -0.00009 0.00003 0.00006 -0.00001 0.00004 -0.00003 -0.00019 0.00015 0.00003 0.00011 -0.00006 0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00019 -0.00014 0.00001 0.00004 -0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00009 0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00005 -0.00017 0.00009 -0.00014 0.00007 0.00007 0.00011 -0.00006 -0.00010 -0.00014 -0.00019 0.00098 -0.00078 0.00107 -0.00070 0.00067 0.00069 0.00067 0.00069 -0.00026 -0.00028 -0.00026 -0.00028 0.00017 0.00015 0.00016 0.00014 0.00001 0.00009 0.00006 0.00013 -0.00012 -0.00015 -0.00016 -0.00019 -0.00082 0.00001 -0.00084 -0.00001 0.00036 0.00032 -0.00047 -0.00051 -0.00027 -0.00035 0.00053 0.00045 0.00015 0.00008 0.00017 0.00010 0.00005 0.00008 0.00007 0.00010 0.00011 0.00009 0.00015 0.00013 -0.00024 -0.00016 -0.00015 -0.00007 0.00019 -0.00007 0.00021 -0.00005 -0.00013 0.00013 -0.00021 0.00005 -0.00163 -0.00166 -0.00177 0.00012 0.00009 -0.00001 -0.00005 0.00010 -0.00005 0.00004 -0.00001 0.00029 0.00004 -0.00012 0.00005 -0.00003 0.00012 0.00003 0.00010 0.00003 0.00000 0.00010 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00007 0.00001 0.00002 0.00017 0.00003 -0.00003 0.00002 0.00005 0.00005 -0.00010 -0.00017 0.00007 0.00008 -0.00003 0.00005 -0.00002 -0.00018 0.00025 -0.00007 0.00015 -0.00011 -0.00001 -0.00003 -0.00001 0.00004 -0.00007 0.00027 -0.00020 -0.00001 0.00006 -0.00005 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00014 0.00011 0.00002 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00010 -0.00012 -0.00018 0.00013 -0.00014 0.00005 0.00005 0.00010 -0.00013 -0.00017 -0.00022 -0.00025 0.00093 -0.00078 0.00102 -0.00069 0.00143 0.00144 0.00113 0.00114 -0.00054 -0.00063 -0.00024 -0.00033 0.00036 0.00032 0.00007 0.00003 -0.00001 0.00005 0.00003 0.00009 -0.00017 -0.00018 -0.00020 -0.00022 -0.00143 -0.00076 -0.00144 -0.00077 0.00031 0.00028 -0.00036 -0.00039 -0.00021 -0.00028 0.00044 0.00037 0.00019 0.00013 0.00028 0.00022 0.00015 0.00016 0.00020 0.00021 0.00006 0.00006 0.00009 0.00009 -0.00021 -0.00016 -0.00015 -0.00009 0.00016 -0.00006 0.00017 -0.00005 -0.00009 0.00013 -0.00014 0.00008 -0.00172 -0.00176 -0.00188 -0.00002 -0.00006 -0.00018 2.40796 2.38751 2.68238 2.65123 1.93413 2.83224 2.68556 2.68797 2.68638 2.69373 2.84391 2.68619 2.68583 2.66167 2.06870 2.64727 2.06866 2.06153 2.07477 2.66895 2.06915 2.66212 2.06935 2.67222 2.07034 2.67679 2.07023 2.07085 2.88854 2.08982 2.07703 2.08982 2.25077 2.01036 2.02206 2.15540 2.06098 2.06478 2.15056 2.04765 2.08495 2.09074 2.08590 2.10655 2.14258 2.05935 2.07905 2.12238 2.08983 2.07036 2.10828 2.06406 2.11083 2.08381 2.08264 2.11673 2.10182 2.09076 2.09060 2.09929 2.09386 2.08940 2.10368 2.06438 2.11509 2.09731 2.09086 2.09500 2.09490 2.09385 2.09442 2.09184 2.09526 2.09605 2.15591 2.14591 1.98136 1.94244 1.89504 1.94328 1.89734 1.88715 1.89767 -0.02137 3.12788 3.12017 -0.01376 -0.00137 3.13880 3.14028 -0.00274 -2.66258 0.48122 0.40938 -2.73000 3.08496 -0.01821 0.01314 -3.09003 -3.10232 0.03305 -0.02668 3.10870 3.13150 -0.01407 -0.01791 3.11971 3.13883 0.00055 0.00460 -3.13369 -2.59020 0.47934 0.54919 -2.66446 3.07877 -0.02436 0.01000 -3.09312 -3.09667 0.03653 -0.02443 3.10877 0.00898 -3.12856 3.11257 -0.02497 0.01807 -3.12683 -3.11714 0.02115 0.01006 -3.12576 3.11329 -0.02254 0.01873 -3.12820 -3.11422 0.02204 -0.01595 3.13420 3.11986 -0.01318 0.00160 3.13463 -3.13467 -0.00163 2.08108 -0.00662 -2.09524 -1.05909 3.13639 1.04777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.004093 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.547936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 6 17 5 17 25 6 8 9 10 11 7 12 13 10 19 11 20 21 22 14 23 15 24 16 26 16 27 28 18 29 30 31 1.2743 1.2634 1.4195 1.4029 1.0235 1.4986 1.4211 1.4225 1.4215 1.4255 1.5049 1.4215 1.4212 1.4085 1.0947 1.4008 1.0947 1.0909 1.0979 1.4123 1.0949 1.4088 1.095 1.4141 1.0956 1.4165 1.0955 1.0958 1.5285 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 17 6 6 8 3 3 10 1 1 4 6 6 12 4 4 10 4 4 11 5 5 8 5 5 9 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 2 2 3 17 17 17 29 29 30 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 25 25 8 9 9 10 11 11 4 7 7 12 13 13 10 19 19 11 20 20 8 21 21 9 22 22 14 23 23 15 24 24 16 26 26 16 27 27 15 28 28 3 18 18 29 30 31 30 31 31 128.9569 115.1818 115.8613 123.5052 118.0813 118.2984 123.2197 117.3189 119.4599 119.8006 119.4989 120.7004 122.7521 117.998 119.1212 121.6049 119.7389 118.6204 120.7994 118.2464 120.9533 119.3943 119.3229 121.2824 120.4231 119.7924 119.7842 120.2816 119.9681 119.7137 120.5302 118.2882 121.1798 120.1658 119.7983 120.0351 120.0309 119.9644 120.004 119.8529 120.049 120.0962 123.5235 122.9458 113.5307 111.3039 108.57 111.3493 108.7066 108.1227 108.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 17 17 25 25 5 5 25 25 8 8 9 9 6 6 9 9 6 6 8 8 3 3 11 11 3 3 10 10 1 1 4 4 6 6 13 13 6 6 12 12 4 4 19 19 4 4 20 20 7 7 23 23 7 7 24 24 12 12 26 26 13 13 27 27 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 5 5 5 5 17 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 10 11 10 11 2 18 2 18 1 7 1 7 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 12 13 12 13 14 23 14 23 15 24 15 24 5 21 5 21 5 22 5 22 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 29 30 31 29 30 -1.2172 179.2239 178.7848 -0.7741 -0.1317 179.8843 179.8663 -0.1177 -152.6368 27.4895 23.3907 -156.483 176.7863 -1.0075 0.7669 -177.027 -177.7707 1.8756 -1.5323 178.1139 179.4222 -0.8092 -1.0279 178.7407 179.8515 0.0415 0.2753 -179.5347 -148.3258 27.5078 31.5483 -152.6181 176.3827 -1.4116 0.5939 -177.2004 -177.4138 2.1088 -1.4246 178.098 0.5032 -179.2608 178.321 -1.443 1.0265 -179.1635 -178.6102 1.1999 0.573 -179.0962 178.3729 -1.2963 1.0852 -179.2232 -178.4235 1.2681 -0.9233 179.5798 178.745 -0.7518 0.0966 179.5932 -179.5949 -0.0983 119.3357 -0.2788 -119.9409 -60.6802 179.7053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.548928 0.000000 6.398195 2.308861 0.000000 2.361627 5.213897 4.228709 0.000000 5.010984 2.916636 1.426386 2.803348 0.000000 1.215368 6.610929 5.715948 1.488666 4.291365 0.000000 2.364919 7.059655 6.592706 2.558004 5.189310 1.499097 0.000000 3.601099 4.140692 3.743262 1.403160 2.418716 2.533103 2.988030 0.000000 2.830635 5.269680 3.702466 1.406359 2.421663 2.485918 3.803855 2.425423 0.000000 4.766860 2.803711 2.484855 2.430161 1.407011 3.807566 4.366445 1.392532 2.805087 0.000000 4.209484 4.311315 2.424669 2.431155 1.414173 3.774844 4.963353 2.805404 1.390770 2.446062 0.000000 3.505881 6.848955 6.604053 3.087380 5.290956 2.523268 1.401476 3.168498 4.291090 4.382754 5.255397 0.000000 2.941721 8.071769 7.737860 3.706641 6.339123 2.499211 1.401636 4.053986 4.939221 5.438267 6.131128 2.429455 0.000000 4.694027 7.690303 7.749992 4.434304 6.497877 3.801753 2.421352 4.309927 5.677941 5.455180 6.595069 1.397308 2.799987 0.000000 4.292665 8.789253 8.730887 4.883664 7.371725 3.786773 2.422451 4.992123 6.181052 6.328550 7.309288 2.801309 1.397795 2.424632 0.000000 5.010594 8.616444 8.736006 5.177331 7.440150 4.293579 2.794834 5.097658 6.489890 6.335465 7.508026 2.422797 2.421880 1.399387 1.398618 0.000000 7.506623 1.211812 1.420279 5.224984 2.539534 6.697575 7.370772 4.414757 4.954443 3.024387 3.776257 7.247423 8.461412 8.237045 9.316282 9.215053 0.000000 8.820769 2.401768 2.443924 6.599443 3.818859 8.085617 8.830120 5.887139 6.145987 4.504468 4.842572 8.698098 9.937789 9.694157 10.813550 10.702301 1.502338 0.000000 3.921693 4.564386 4.629925 2.167954 3.407262 2.763222 2.663204 1.093429 3.418835 2.149796 3.898774 2.739397 3.529612 3.632229 4.253687 4.296103 5.077284 6.578218 0.000000 2.537278 6.314680 4.583361 2.161431 3.419642 2.667348 4.102349 3.413030 1.095009 3.899906 2.160399 4.721963 5.144172 6.113452 6.445682 6.855139 5.909648 7.001088 4.317344 0.000000 5.721193 2.089038 2.741289 3.422412 2.177534 4.692109 5.013478 2.161144 3.901172 1.096109 3.441693 4.879832 5.987937 5.752203 6.710657 6.606514 2.722970 4.212863 2.475770 4.995941 0.000000 4.870210 4.842792 2.646685 3.412299 2.182105 4.632986 5.907870 3.892130 2.147402 3.435517 1.086761 6.215600 7.067579 7.573274 8.284582 8.504594 4.066465 4.840576 4.985484 2.480142 4.346904 0.000000 3.758663 6.278381 5.933764 2.865533 4.692236 2.738966 2.164714 2.918805 3.867218 3.921950 4.672552 1.090489 3.417699 2.161074 3.891778 3.411705 6.595313 7.994445 2.767806 4.362832 4.455827 5.586511 0.000000 2.758377 8.477567 8.005246 3.956925 6.607256 2.692994 2.161645 4.458949 5.052813 5.814141 6.284906 3.415990 1.091557 3.891376 2.165992 3.414072 8.797229 10.245224 4.059752 5.134127 6.424819 7.158750 4.315591 0.000000 6.722802 3.197093 1.023088 4.735192 2.083502 6.188899 7.207585 4.501981 3.923553 3.367188 2.536812 7.277481 8.374997 8.488941 9.442028 9.492485 2.105954 2.545869 5.469299 4.622179 3.746890 2.313250 6.569585 8.581682 0.000000 5.609611 7.819993 8.028691 5.121700 6.878935 4.678539 3.408505 4.867553 6.289221 5.842567 7.076425 2.157714 3.888713 1.088753 3.410819 2.160495 8.410585 9.822421 4.214770 6.772549 6.027612 8.032324 2.487434 4.980053 8.782475 0.000000 5.004887 9.659940 9.652344 5.801847 8.297015 4.656029 3.409355 5.912477 7.081250 7.239388 8.228460 3.890161 2.157999 3.411555 1.088855 2.160696 10.216706 11.715353 5.144104 7.298658 7.585681 9.194898 4.980623 2.493747 10.367268 4.310224 0.000000 6.078558 9.378258 9.660749 6.239153 8.405268 5.382925 3.884199 6.070607 7.557898 7.250026 8.541677 3.409081 3.408697 2.160056 2.159731 1.089368 10.051804 11.531976 5.205981 7.936112 7.420694 9.546552 4.310249 4.314226 10.449331 2.487334 2.488429 0.000000 9.007990 3.130097 2.769148 6.904829 4.139990 8.380859 9.248254 6.303482 6.333565 4.959715 5.001453 9.267785 10.303142 10.330134 11.261854 11.274000 2.176234 1.098443 7.049330 7.111801 4.776212 4.860792 8.618565 10.501474 2.620169 10.549774 12.125087 12.144977 0.000000 9.645887 2.554456 3.382396 7.367430 4.663108 8.836680 9.458336 6.503609 7.056372 5.112851 5.807023 9.252607 10.523720 10.142635 11.306662 11.131136 2.143447 1.104469 7.062757 7.965300 4.603220 5.894173 8.573768 10.872022 3.625529 10.207347 12.187396 11.895994 1.766794 0.000000 9.091010 3.130809 2.768187 6.905281 4.141956 8.385194 9.156097 6.313531 6.330171 4.972693 4.994786 8.937265 10.349878 9.953249 11.232568 11.051862 2.176675 1.098302 7.067012 7.108142 4.799791 4.847592 8.134221 10.703364 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85922 0.97198 0.85176 1.32703 1.08580 0.99085 0.40896 0.23385 0.32004 1.13242 0.85926 0.97135 0.83810 1.28163 1.07364 1.06372 0.37530 0.32543 0.29229 1.15917 0.83110 0.82335 0.75828 0.96706 1.08013 1.06269 0.15129 0.32934 0.30326 1.17430 0.81386 0.75231 0.43657 0.90856 0.85672 0.86850 -0.08268 0.02655 -0.07970 1.17441 0.81402 0.76882 0.30884 0.81683 0.86268 0.88936 -0.10451 0.03000 -0.04519 1.17450 0.81367 0.78894 0.35831 0.94036 0.85016 0.73026 0.08477 0.09749 0.18943 1.17432 0.81384 0.75557 0.42480 0.87966 0.91848 0.82672 -0.00534 -0.18890 0.08943 1.17437 0.81387 0.75306 0.57968 0.94252 0.81809 0.86034 0.08375 0.17012 0.16607 1.17437 0.81398 0.75379 0.55114 0.92421 0.83210 0.86333 0.06027 0.19399 0.20174 1.17431 0.81403 0.74860 0.55464 0.91910 0.85360 0.87272 0.02238 0.20872 0.18578 1.17430 0.81406 0.74511 0.55832 0.93688 0.84704 0.86356 0.18035 0.18162 0.16363 1.17436 0.81396 0.75370 0.54187 0.89102 0.91401 0.82160 0.18800 0.04673 0.23917 1.17437 0.81399 0.75451 0.54631 0.85876 0.95163 0.81175 0.09271 0.20174 0.18335 1.17438 0.81412 0.75564 0.51023 0.86911 0.94037 0.81319 0.04069 0.16212 0.15234 1.17438 0.81411 0.75541 0.51683 0.88212 0.91869 0.82148 0.17049 -0.03538 0.21245 1.17440 0.81413 0.75707 0.52479 0.87756 0.92816 0.81032 0.13605 0.05179 0.16196 1.17452 0.81415 0.79642 0.21732 0.92030 0.78251 0.79716 0.04103 0.11731 0.10498 1.17415 0.81429 0.72488 0.72133 0.87495 0.94165 0.94218 0.14813 0.23700 0.24005 0.51475 0.21918 0.51163 0.21697 0.50238 0.18637 0.51944 0.25013 0.51739 0.21846 0.51514 0.22222 0.49722 0.19433 0.51891 0.24632 0.51884 0.24655 0.51873 0.24678 0.50698 0.24833 0.50308 0.22999 0.50711 0.24880 3.7558 -1.0211 0.9911 4.0163 -75.2943 -108.1759 -105.2305 15.0827 19.3122 -4.0624 20.9393 -11.9423 -8.9969 15.0827 19.3122 -4.0624 131.3067 -1.3075 -41.6736 -10.4366 3.3826 -13.5087 3.4011 15.3071 -16.0915 8.0997 -5865.8732 -999.1483 -570.0750 112.0685 303.9302 101.0210 -228.1512 -34.7569 -190.0114 -1324.5779 -1282.8480 -262.3492 -99.0869 41.0777 33.6507 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.718303 0.000000 6.437598 2.349913 0.000000 2.401594 5.363772 4.269038 0.000000 5.066014 2.993578 1.419477 2.851105 0.000000 1.274266 6.779784 5.764523 1.498602 4.347861 0.000000 2.403510 7.334466 6.720035 2.610212 5.317167 1.504868 0.000000 3.668711 4.277252 3.766359 1.421118 2.443366 2.572278 3.109512 0.000000 2.845819 5.387904 3.722877 1.422475 2.452877 2.505224 3.853646 2.441240 0.000000 4.835138 2.918202 2.499334 2.470083 1.421546 3.861710 4.506783 1.408477 2.834127 0.000000 4.229352 4.395643 2.429850 2.454857 1.425477 3.804004 5.039914 2.814043 1.400821 2.458858 0.000000 3.651540 7.006270 6.688145 3.114401 5.372933 2.568989 1.421458 3.161883 4.379735 4.415593 5.346921 0.000000 2.858878 8.573344 8.005718 3.838459 6.597087 2.508496 1.421227 4.357281 5.009936 5.765112 6.266106 2.450865 0.000000 4.812461 7.987469 7.931853 4.511106 6.666930 3.854824 2.457613 4.414499 5.792042 5.603590 6.735989 1.412332 2.825393 0.000000 4.243767 9.382776 9.063723 5.034445 7.681449 3.813640 2.457363 5.329144 6.279666 6.710734 7.482586 2.828935 1.408753 2.449496 0.000000 5.053983 9.122118 9.033776 5.309183 7.714254 4.342532 2.839712 5.354950 6.610991 6.644135 7.687308 2.449784 2.447088 1.414076 1.416458 0.000000 7.580823 1.263363 1.402946 5.298256 2.547030 6.784933 7.561633 4.485656 4.988262 3.082017 3.780724 7.365837 8.840144 8.483551 9.782728 9.625637 0.000000 8.880592 2.456139 2.452893 6.675284 3.836495 8.172544 9.026650 5.973194 6.170285 4.581675 4.839773 8.842733 10.313298 9.969526 11.286273 11.132929 1.528463 0.000000 4.004645 4.701479 4.651882 2.182061 3.428794 2.807435 2.813036 1.094713 3.436812 2.158549 3.908281 2.682704 3.929146 3.727323 4.695735 4.614331 5.157465 6.681205 0.000000 2.522705 6.429168 4.605146 2.166953 3.451447 2.670325 4.111180 3.426654 1.094690 3.928454 2.176714 4.824131 5.102556 6.209670 6.428160 6.901956 5.936684 7.010965 4.333341 0.000000 5.795700 2.202387 2.743706 3.462302 2.174819 4.752568 5.178709 2.183946 3.924866 1.090919 3.444504 4.905861 6.386521 5.922522 7.187624 6.987716 2.789602 4.310366 2.499593 5.019115 0.000000 4.889252 4.901437 2.640503 3.447080 2.189193 4.671752 5.985643 3.911943 2.166934 3.453675 1.097901 6.334995 7.173864 7.730492 8.428556 8.674659 4.040005 4.790078 5.006149 2.509346 4.351022 0.000000 3.976480 6.213405 5.893990 2.829763 4.653533 2.800681 2.185034 2.703218 3.960349 3.753660 4.729445 1.094947 3.445251 2.174079 3.923476 3.439335 6.540019 7.983765 2.429404 4.536082 4.232805 5.703753 0.000000 2.550041 9.023190 8.281644 4.085698 6.872864 2.671927 2.166590 4.794048 5.086658 6.173333 6.396408 3.434012 1.095047 3.920005 2.186561 3.447520 9.198903 10.634083 4.505284 5.018915 6.870698 7.224885 4.338208 0.000000 6.738038 3.222627 1.023499 4.763223 2.073356 6.221794 7.310537 4.516709 3.930052 3.378073 2.532187 7.367530 8.586056 8.662162 9.713864 9.750480 2.066030 2.506085 5.484135 4.630905 3.747906 2.291963 6.575392 8.785550 0.000000 5.765065 8.029818 8.174874 5.180579 7.011386 4.740264 3.448510 4.902754 6.411861 5.921481 7.214639 2.175506 3.920832 1.095571 3.443001 2.179622 8.601602 10.055247 4.203265 6.904453 6.105039 8.201699 2.499597 5.015287 8.938281 0.000000 4.911312 10.363966 10.046768 5.975212 8.658607 4.681861 3.448770 6.310512 7.181671 7.695353 8.420104 3.924448 2.174024 3.442431 1.095513 2.181385 10.772444 12.276831 5.665457 7.253399 8.163444 9.343941 5.018961 2.522969 10.685326 4.348705 0.000000 6.122636 9.942710 9.998767 6.383203 8.710184 5.438181 3.935545 6.349345 7.691023 7.592279 8.741035 3.442308 3.439952 2.179990 2.182641 1.095835 10.518429 12.025851 5.545923 7.988332 7.849724 9.735130 4.343119 4.356024 10.744217 2.511203 2.513792 0.000000 9.003358 3.179024 2.760435 6.939061 4.127536 8.417570 9.392207 6.354035 6.313583 5.006407 4.960026 9.364604 10.623754 10.553105 11.676481 11.646905 2.188003 1.105870 7.115834 7.073642 4.845920 4.769990 8.572202 10.837676 2.562777 10.733979 12.628168 12.579684 0.000000 9.717592 2.565640 3.371537 7.446334 4.670547 8.932343 9.674391 6.592635 7.080765 5.184373 5.799189 9.396777 10.948442 10.434390 11.842065 11.609521 2.148096 1.099133 7.173829 7.975650 4.699385 5.839453 8.534289 11.321734 3.575444 10.443540 12.831141 12.448452 1.791847 0.000000 9.103719 3.182697 2.756488 6.933250 4.125239 8.424205 9.301291 6.358012 6.305594 5.016529 4.948993 9.063717 10.639838 10.202633 11.618742 11.423226 2.188578 1.105876 7.133052 7.067403 4.871163 4.751635 8.137539 10.985481 2.554007 10.244221 12.639385 12.318969 1.790732 1.792034 0.000000 1.0505817 0.1721873 0.1524605 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= 202 202 202 202 202 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 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= 9045 NPrTT= 46777 LenC2= 7745 LenP2D= 25291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.247446183145 -783.192086309473 0.055359873673 -783.474629640307 -0.282543330834 -783.506408714054 -0.031779073747 -783.585112435506 -0.078703721452 -783.587937971954 -0.002825536448 -783.588493980257 -0.000556008303 -783.588561193782 -0.000067213525 -783.588571079083 -0.000009885302 -783.588488205602 0.000082873482 -783.588487845951 0.000000359651 -783.588488466892 -0.000000620941 -783.588488517700 -0.000000050808 -783.588488533707 -0.000000016006 -783.588488535696 -0.000000001990 -783.588488535807 -0.000000000111 -783.588488535792 0.000000000015 -783.588488536 17 7.805776944381e+02 -4.149878480529e+03 1.423842800906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47763222e+00 -4.01741904e-01 3.89937689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025742184 0.069180510 0.031003309 -0.029255168 -0.042866034 -0.051830175 -0.003460751 -0.002714789 -0.003693888 -0.008015651 0.000857177 0.002908280 0.019915614 -0.000834218 0.002703403 0.020655138 -0.057992014 -0.026796222 0.006591848 0.007083964 0.001114118 -0.005441738 -0.004662954 -0.003841645 -0.000149312 0.008403704 0.008441422 0.003106882 -0.011061486 -0.013713513 -0.000963718 0.000520416 -0.000512675 0.006570820 -0.005490670 0.003220774 -0.004692036 0.008260906 -0.002022128 0.000283297 -0.009790345 0.003294175 -0.006979483 0.005297197 -0.005402643 -0.007168708 -0.008261434 -0.003643377 0.018564684 0.043899390 0.051577656 0.018237675 -0.005993077 -0.003984107 -0.000378585 -0.000310746 -0.000323777 -0.001369597 -0.000215008 -0.000418702 -0.000273485 0.003738924 0.003942238 0.005539557 0.002308127 0.003920756 0.002819632 -0.000900341 0.001625643 0.000718840 0.002635134 0.000055728 0.001375639 -0.001276253 -0.001103209 0.000138309 -0.004519088 0.001377768 -0.003375086 0.001240534 -0.002905694 -0.002929632 -0.002993540 -0.001577134 -0.000064648 0.005494009 0.000706957 -0.003441014 0.000744367 0.000312995 -0.000817138 0.000217639 0.005563666 0.069180510 0.015902447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.602261762522 -783.602283527520 -0.000021764999 -783.602278636973 0.000004890547 -783.602284144390 -0.000005507417 -783.602284279945 -0.000000135555 -783.602284300946 -0.000000021002 -783.602284302343 -0.000000001396 -783.602284302409 -0.000000000067 -783.602284302400 0.000000000009 -783.602284302419 -0.000000000018 -783.602284302 10 7.796956238575e+02 -4.114703500251e+03 1.406740729144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753735 -18.746774 -14.059089 -10.023853 -9.985009 -9.972665 -9.923519 -9.921652 -9.920894 -9.920201 -9.918776 -9.918021 -9.917507 -9.917307 -9.915550 -9.914197 -9.912335 -9.911976 -0.967304 -0.940269 -0.879711 -0.788767 -0.783604 -0.717385 -0.696514 -0.689571 -0.683140 -0.671875 -0.605573 -0.578561 -0.568542 -0.552493 -0.528833 -0.507189 -0.500802 -0.474488 -0.444231 -0.434052 -0.421470 -0.413468 -0.410489 -0.404022 -0.394810 -0.385480 -0.381660 -0.379619 -0.368437 -0.364161 -0.359648 -0.351879 -0.341364 -0.331099 -0.321418 -0.317636 -0.307477 -0.305066 -0.278998 -0.241070 -0.235256 -0.234201 -0.218666 -0.212030 -0.198033 -0.100717 -0.060369 -0.051185 -0.043057 -0.028761 0.013091 0.033079 0.081308 0.085743 0.093540 0.096723 0.109456 0.119074 0.122679 0.127759 0.133823 0.144059 0.149601 0.151776 0.161720 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80.072506 105.846636 105.844314 7.796956238575D+02 PT2125.200S Sat Jan 6 15:24:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.181932 -0.213160 -0.465676 0.324997 0.484720 -0.027901 0.311411 -0.361872 -0.368915 -0.353879 -0.464871 -0.384437 -0.389138 -0.232188 -0.230599 -0.236236 0.234286 -0.818598 0.266070 0.271402 0.311259 0.230430 0.264145 0.262643 0.308446 0.234772 0.234604 0.234497 0.244693 0.266931 0.244095 0.00000 -9.97267 -9.92352 -9.92165 -9.92089 -9.92020 -9.91878 -9.91802 -9.91751 -9.91731 -9.91555 -9.91420 -9.91234 -9.91198 -0.96730 -0.94027 -0.87971 -0.78877 -0.78360 -0.71739 -0.69651 -0.68957 -0.68314 -0.67188 -0.60557 -0.57856 -0.56854 -0.55249 -0.52883 -0.50719 -0.50080 -0.47449 -0.44423 -0.43405 -0.42147 -0.41347 -0.41049 -0.40402 -0.39481 -0.38548 -0.38166 -0.37962 -0.36844 -0.36416 -0.35965 -0.35188 -0.34136 -0.33110 -0.32142 -0.31764 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85915 0.97467 0.87611 1.32413 1.05760 0.97889 0.43544 0.24782 0.34664 1.13252 0.85919 0.97443 0.86275 1.29166 1.05290 1.03217 0.41078 0.32628 0.30638 1.15916 0.83111 0.82503 0.74684 0.97310 1.07293 1.07187 0.13864 0.30582 0.31366 1.17434 0.81389 0.75084 0.46145 0.89946 0.85593 0.85634 -0.09307 0.00935 -0.04352 1.17442 0.81406 0.76807 0.31750 0.81324 0.86878 0.87892 -0.10363 0.00956 -0.02405 1.17459 0.81369 0.78606 0.40900 0.92796 0.84264 0.70662 0.06014 0.07963 0.19635 1.17437 0.81388 0.75362 0.45662 0.89378 0.91098 0.79701 -0.06861 -0.20345 0.17705 1.17440 0.81390 0.75286 0.58767 0.93294 0.82218 0.84953 0.08336 0.17673 0.17026 1.17440 0.81399 0.75488 0.56000 0.91769 0.83950 0.84787 0.05620 0.18873 0.19956 1.17434 0.81405 0.74925 0.56195 0.91216 0.85667 0.86023 0.04080 0.20584 0.18754 1.17433 0.81408 0.74449 0.57035 0.93078 0.84727 0.85351 0.17218 0.17218 0.17382 1.17440 0.81397 0.75431 0.56432 0.91881 0.91229 0.77456 0.18133 0.04413 0.23467 1.17441 0.81400 0.75556 0.56037 0.88337 0.95916 0.75993 0.06440 0.18995 0.19967 1.17441 0.81414 0.75495 0.52546 0.88969 0.93962 0.77679 -0.00528 0.15868 0.20843 1.17441 0.81414 0.75476 0.53384 0.91328 0.91391 0.77874 0.15179 -0.03515 0.23245 1.17444 0.81414 0.75819 0.53616 0.90458 0.92426 0.76503 0.10469 0.03775 0.21121 1.17458 0.81418 0.79482 0.24689 0.90323 0.77793 0.78487 0.06163 0.11710 0.10905 1.17418 0.81430 0.72472 0.72736 0.86425 0.94049 0.93600 0.14926 0.23704 0.23056 0.51474 0.21631 0.51048 0.21555 0.50487 0.18449 0.51494 0.26325 0.51539 0.21716 0.51125 0.21800 0.49729 0.18962 0.51550 0.25296 0.51547 0.25261 0.51551 0.25203 0.50461 0.25576 0.50460 0.22399 0.50474 0.25680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.232998 -0.249053 -0.438160 0.315003 0.483110 0.003310 0.294738 -0.363830 -0.352831 -0.362819 -0.453002 -0.372775 -0.360823 -0.236895 -0.232163 -0.230455 0.215715 -0.798159 0.268953 0.273967 0.310635 0.221811 0.267455 0.270756 0.313091 0.231539 0.231926 0.232456 0.239625 0.271417 0.238456 0.00000 1.19055406e+00 -3.37978180e-01 5.73808964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0261 -0.8591 1.4585 3.4673 -73.5817 -109.3707 -106.8295 17.6994 19.4701 -2.7770 23.0123 -12.7767 -10.2356 17.6994 19.4701 -2.7770 87.2346 1.9636 -33.0561 -17.0078 19.6402 7.2850 7.4030 18.9150 -11.9530 2.2792 -6195.1531 -1032.8461 -459.6361 187.6490 319.7122 136.6224 -207.4633 -71.9592 -176.6000 -1434.9938 -1397.6956 -249.5628 -100.3154 36.0541 31.3855 0 -783.6022843 4.074E-9 3.065E-5 17.1090641,-9.4991563,-7.6099078,13.1590612,14.4755618,-2.0646588 C01 [X(C15H13N1O2)] 1.1905541 -0.3379782 0.573809 @ 0.000034019 -0.000007450 -0.000005991 -0.000038583 -0.000054407 -0.000104744 -0.000043458 0.000014923 -0.000004312 0.000115937 0.000016039 0.000041071 0.000039733 0.000022721 0.000031931 -0.000089017 0.000048078 -0.000017663 -0.000001393 -0.000036798 0.000047714 -0.000016759 -0.000005808 -0.000018082 -0.000089511 -0.000015003 -0.000015418 -0.000007002 0.000000012 -0.000010521 0.000013893 -0.000018271 -0.000018519 0.000011331 -0.000006741 -0.000012773 -0.000027892 -0.000003277 -0.000028793 -0.000010070 0.000008634 -0.000009809 0.000007521 0.000030944 0.000002513 0.000008410 -0.000014409 0.000011538 0.000007846 0.000029939 0.000108292 0.000082030 -0.000014039 -0.000007866 -0.000002032 -0.000007180 0.000009840 0.000025416 0.000000394 0.000008641 -0.000008235 0.000001898 -0.000000955 0.000005060 -0.000002565 0.000010189 0.000001755 -0.000000358 -0.000009575 0.000010616 0.000000860 0.000002143 0.000012281 -0.000003212 -0.000006286 -0.000000271 0.000000233 -0.000000607 -0.000002881 -0.000003880 -0.000000353 -0.000001777 0.000000512 -0.000006238 -0.000013697 0.000008336 -0.000010124 -0.000005270 0.000005337 0.000008768 -0.000018000 0.000004538 0.000005990 226.16599999999988 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228532 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12296.inp" -scrdir="/scratch/" chk=000228532-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 000228532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000047 0.027153 0.008070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.506028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.6648839413 206 484 206 63 63 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.718303 0.000000 6.437598 2.349912 0.000000 2.401594 5.363772 4.269038 0.000000 5.066015 2.993578 1.419476 2.851105 0.000000 1.274266 6.779784 5.764522 1.498601 4.347861 0.000000 2.403511 7.334466 6.720035 2.610213 5.317168 1.504868 0.000000 3.668711 4.277252 3.766359 1.421117 2.443367 2.572277 3.109511 0.000000 2.845819 5.387904 3.722877 1.422475 2.452877 2.505224 3.853647 2.441240 0.000000 4.835138 2.918202 2.499334 2.470083 1.421546 3.861709 4.506783 1.408478 2.834127 0.000000 4.229352 4.395643 2.429851 2.454856 1.425477 3.804004 5.039914 2.814043 1.400820 2.458858 0.000000 3.651540 7.006269 6.688144 3.114401 5.372933 2.568988 1.421457 3.161883 4.379735 4.415593 5.346920 0.000000 2.858878 8.573344 8.005718 3.838459 6.597088 2.508496 1.421227 4.357281 5.009936 5.765112 6.266106 2.450865 0.000000 4.812461 7.987469 7.931853 4.511105 6.666931 3.854823 2.457612 4.414498 5.792042 5.603590 6.735989 1.412333 2.825393 0.000000 4.243767 9.382775 9.063722 5.034445 7.681449 3.813640 2.457363 5.329143 6.279666 6.710734 7.482586 2.828935 1.408753 2.449496 0.000000 5.053983 9.122118 9.033776 5.309184 7.714255 4.342532 2.839712 5.354950 6.610992 6.644136 7.687308 2.449785 2.447089 1.414077 1.416458 0.000000 7.580823 1.263363 1.402945 5.298256 2.547030 6.784933 7.561633 4.485657 4.988261 3.082017 3.780724 7.365837 8.840144 8.483551 9.782728 9.625638 0.000000 8.880592 2.456140 2.452893 6.675284 3.836494 8.172544 9.026650 5.973195 6.170285 4.581675 4.839773 8.842733 10.313298 9.969526 11.286273 11.132930 1.528463 0.000000 4.004645 4.701479 4.651882 2.182061 3.428795 2.807434 2.813035 1.094712 3.436812 2.158550 3.908281 2.682703 3.929145 3.727323 4.695734 4.614331 5.157466 6.681206 0.000000 2.522706 6.429168 4.605146 2.166953 3.451447 2.670325 4.111181 3.426654 1.094690 3.928454 2.176714 4.824131 5.102556 6.209670 6.428160 6.901957 5.936684 7.010965 4.333341 0.000000 5.795700 2.202387 2.743706 3.462301 2.174819 4.752567 5.178708 2.183946 3.924865 1.090919 3.444504 4.905860 6.386520 5.922522 7.187623 6.987716 2.789602 4.310366 2.499593 5.019115 0.000000 4.889252 4.901436 2.640504 3.447080 2.189193 4.671752 5.985643 3.911943 2.166934 3.453674 1.097901 6.334995 7.173864 7.730492 8.428555 8.674659 4.040004 4.790078 5.006149 2.509345 4.351021 0.000000 3.976480 6.213405 5.893990 2.829763 4.653534 2.800680 2.185033 2.703218 3.960349 3.753661 4.729445 1.094947 3.445251 2.174079 3.923475 3.439335 6.540020 7.983766 2.429403 4.536083 4.232805 5.703753 0.000000 2.550041 9.023189 8.281644 4.085698 6.872864 2.671927 2.166589 4.794047 5.086658 6.173333 6.396408 3.434012 1.095046 3.920005 2.186561 3.447519 9.198902 10.634083 4.505283 5.018915 6.870697 7.224885 4.338207 0.000000 6.738038 3.222626 1.023499 4.763223 2.073355 6.221793 7.310537 4.516709 3.930052 3.378073 2.532187 7.367529 8.586055 8.662161 9.713863 9.750480 2.066030 2.506085 5.484135 4.630905 3.747905 2.291962 6.575392 8.785549 0.000000 5.765065 8.029818 8.174874 5.180579 7.011387 4.740264 3.448509 4.902754 6.411861 5.921481 7.214639 2.175506 3.920832 1.095571 3.443001 2.179622 8.601602 10.055247 4.203265 6.904453 6.105039 8.201699 2.499597 5.015286 8.938281 0.000000 4.911312 10.363966 10.046768 5.975212 8.658608 4.681861 3.448769 6.310511 7.181671 7.695353 8.420104 3.924448 2.174024 3.442430 1.095513 2.181384 10.772444 12.276831 5.665456 7.253400 8.163443 9.343941 5.018960 2.522969 10.685325 4.348704 0.000000 6.122636 9.942710 9.998767 6.383204 8.710185 5.438181 3.935545 6.349345 7.691023 7.592280 8.741035 3.442309 3.439952 2.179990 2.182641 1.095835 10.518429 12.025851 5.545923 7.988332 7.849724 9.735130 4.343118 4.356023 10.744217 2.511203 2.513791 0.000000 9.003359 3.179024 2.760435 6.939061 4.127536 8.417570 9.392208 6.354035 6.313584 5.006406 4.960027 9.364604 10.623754 10.553105 11.676481 11.646905 2.188003 1.105870 7.115835 7.073642 4.845920 4.769990 8.572202 10.837676 2.562778 10.733980 12.628168 12.579685 0.000000 9.717592 2.565640 3.371536 7.446334 4.670546 8.932342 9.674391 6.592635 7.080764 5.184372 5.799189 9.396776 10.948441 10.434390 11.842064 11.609521 2.148096 1.099133 7.173829 7.975650 4.699385 5.839452 8.534289 11.321733 3.575444 10.443540 12.831140 12.448451 1.791847 0.000000 9.103719 3.182697 2.756488 6.933251 4.125239 8.424205 9.301291 6.358013 6.305594 5.016529 4.948994 9.063717 10.639838 10.202633 11.618742 11.423226 2.188578 1.105875 7.133052 7.067403 4.871164 4.751635 8.137540 10.985481 2.554008 10.244222 12.639385 12.318969 1.790732 1.792033 0.000000 C15H13NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,14,15,12,13,8,9,10,11,17,7,4,5,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:31O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s1s4;s6;s4;s4;s5s8;s5s9;s7;s7;s12;s13;s14s15;s2s3;s17;s8;s9;s10;s11;s12;s13;s3;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0505818 0.1721873 0.1524605 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= 9045 NPrTT= 46777 LenC2= 7745 LenP2D= 25291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -783.264540983299 -783.117981378332 0.146559604967 -783.479435373514 -0.361453995182 -783.524182822605 -0.044747449091 -783.595898840195 -0.071716017590 -783.600949469396 -0.005050629201 -783.602193312217 -0.001243842821 -783.602278837295 -0.000085525077 -783.602314700210 -0.000035862916 -783.602263460438 0.000051239772 -783.602263065434 0.000000395004 -783.602263842295 -0.000000776862 -783.602263935858 -0.000000093562 -783.602263982699 -0.000000046841 -783.602263985985 -0.000000003286 -783.602263986124 -0.000000000139 -783.602263986189 -0.000000000065 -783.602263986179 0.000000000010 -783.602263986 18 7.796956555851e+02 -4.114703624102e+03 1.406740820590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747258. 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= 21321 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= 9.38D-15 1.04D-09 XBig12= 6.93D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 1.49D+02 2.31D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 5.85D-01 7.16D-02. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 3.29D-04 1.64D-03. 75 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 4.87D-08 1.75D-05. 12 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 3.94D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 1.41D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.598 3.012 175.402 14.398 -0.781 93.316 495.642 -18.100 414.573 40.655 0.597 164.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1725.900S Sat Jan 6 15:31:59 2018 -18.75374 -18.74678 -14.05908 -10.02386 -9.98501 -9.97266 -9.92352 -9.92165 -9.92089 -9.92020 -9.91877 -9.91802 -9.91751 -9.91731 -9.91555 -9.91420 -9.91234 -9.91197 -0.96731 -0.94027 -0.87971 -0.78876 -0.78360 -0.71738 -0.69651 -0.68957 -0.68314 -0.67187 -0.60557 -0.57856 -0.56854 -0.55249 -0.52883 -0.50719 -0.50080 -0.47448 -0.44423 -0.43405 -0.42147 -0.41347 -0.41049 -0.40402 -0.39481 -0.38548 -0.38166 -0.37962 -0.36844 -0.36416 -0.35965 -0.35188 -0.34136 -0.33110 -0.32142 -0.31764 -0.30748 -0.30507 -0.27900 -0.24106 -0.23525 -0.23420 -0.21867 -0.21203 -0.19804 -0.10071 -0.06037 -0.05118 -0.04306 -0.02876 0.01309 0.03308 0.08130 0.08574 0.09354 0.09673 0.10946 0.11907 0.12268 0.12776 0.13382 0.14406 0.14960 0.15178 0.16172 0.16233 0.16712 0.16888 0.18580 0.19498 0.20667 0.21353 0.21440 0.22720 0.23555 0.23897 0.24400 0.25400 0.26648 0.26764 0.27575 0.27724 0.28362 0.28939 0.29742 0.30777 0.30940 0.32266 0.32732 0.33595 0.33898 0.34366 0.35403 0.35892 0.36197 0.36990 0.37275 0.38045 0.38441 0.38549 0.39240 0.39736 0.40753 0.40866 0.42232 0.42458 0.43137 0.43299 0.45305 0.45876 0.47979 0.48640 0.49426 0.49708 0.50008 0.51222 0.52987 0.53540 0.56349 0.57592 0.59642 0.60324 0.61383 0.61847 0.62787 0.64291 0.65525 0.66493 0.67358 0.68673 0.69864 0.74130 0.75473 0.77878 0.80129 0.81475 0.81978 0.84078 0.86334 0.89578 0.90706 0.91283 0.91767 0.93176 0.94372 0.95520 0.96586 0.98415 0.99492 1.03133 1.03764 1.05211 1.06208 1.07084 1.10034 1.11677 1.12471 1.15503 1.17097 1.19858 1.22079 1.25614 1.30265 1.32793 1.37545 1.40515 1.46646 1.48770 1.65669 1.66975 22.25847 22.39124 22.41133 22.51033 22.54625 22.55929 22.56588 22.59713 22.59950 22.64315 22.66808 22.68348 22.72319 22.76837 22.77454 31.47630 41.52741 41.55211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.232985 -0.249016 -0.438122 0.315169 0.483158 0.003265 0.294448 -0.363784 -0.352908 -0.362923 -0.452883 -0.372689 -0.360705 -0.236876 -0.232192 -0.230402 0.215554 -0.798169 0.268923 0.274012 0.310631 0.221809 0.267492 0.270702 0.313076 0.231514 0.231935 0.232438 0.239633 0.271424 0.238472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.232985 -0.249016 -0.125046 0.315169 0.483158 0.003265 0.294448 -0.094861 -0.078896 -0.052293 -0.231074 -0.105197 -0.090002 -0.005362 -0.000257 0.002036 0.215554 -0.048641 0.00000 1.20530123e+00 -4.66119175e-02 6.36752148e-01 3.01597778e+02 3.01204808e+00 1.75402486e+02 1.43978409e+01 -7.81428956e-01 9.33156268e+01 -64.2621 -10.9546 -4.5494 -0.0006 -0.0004 -0.0003 3.8753 38.4528 46.4501 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 -64.2528 38.4405 46.4406 50.2978 77.3655 95.3754 132.3876 140.7760 194.0083 226.6043 233.0896 300.9346 331.7635 359.0872 395.9753 403.2336 417.0913 443.6963 503.6380 543.7204 571.0601 585.0361 613.3541 628.6638 651.5735 654.6762 684.3543 703.3391 712.0504 751.9200 800.7187 822.0863 843.4699 859.7730 877.8648 913.8030 931.2188 945.9208 974.5803 985.3813 986.4589 989.2039 1000.2980 1004.4554 1008.9098 1026.3789 1032.5365 1083.5145 1124.2212 1152.5953 1173.9517 1185.3529 1193.6695 1219.3446 1265.1893 1286.1592 1309.4647 1319.2768 1364.1415 1377.8484 1382.5655 1419.4433 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