Gaussian 09 GINC-KIMIK2075 CBGUSER 000266609 EM64L-G09RevD.01 3-Mar-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7978.inp" -scrdir="/scratch/" chk=000266609.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 000266609 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 6 6 6 6 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 5 8 22 4 5 9 7 8 11 7 10 19 20 21 12 23 14 15 13 24 13 25 26 16 27 17 28 18 29 18 30 31 1.2115 1.4133 1.3976 1.002 1.4457 1.4321 1.4083 1.4704 1.3937 1.408 1.5246 1.5032 1.1107 1.1107 1.0784 1.3836 1.0937 1.4032 1.4032 1.3845 1.0843 1.4204 1.0892 1.0896 1.3974 1.0876 1.3974 1.0875 1.3985 1.0886 1.3985 1.0886 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 8 4 4 5 3 3 7 2 2 3 7 7 7 10 10 19 1 1 4 2 2 4 3 3 12 6 6 14 5 5 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 22 22 5 9 9 7 8 8 3 11 11 10 19 20 19 20 20 4 6 6 4 21 21 12 23 23 14 15 15 13 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 108.6102 125.3808 126.009 107.2048 133.4402 119.355 123.8097 107.2461 128.9442 107.3302 130.575 122.0947 113.0314 108.9566 108.9612 110.1154 110.1207 105.36 122.2172 122.6256 115.1572 109.6086 121.4755 128.9159 118.4086 119.0137 122.5777 120.113 120.1135 119.7713 116.9451 121.2059 121.849 121.5215 119.9585 118.52 121.6751 119.8194 118.5055 119.9501 120.1916 119.8518 119.95 120.1939 119.8498 120.2687 119.7854 119.9453 120.2688 119.7852 119.9454 119.789 120.1047 120.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 22 22 5 5 22 22 5 5 9 9 4 4 9 9 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 10 10 19 19 20 20 7 7 19 19 20 20 3 3 23 23 6 6 15 15 6 6 14 14 5 5 24 24 9 9 25 25 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 11 3 11 4 21 4 21 7 8 7 8 2 11 2 11 12 23 12 23 1 6 1 6 2 21 2 21 13 24 13 24 1 4 1 4 1 4 14 15 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 11 26 11 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 0.0019 -179.9988 -179.9942 0.005 -0.0003 -179.9973 179.9958 -0.0012 179.9993 0.0025 0.0005 -179.9963 -0.0027 179.9979 179.9963 -0.0031 -179.9986 0.0049 0.0027 -179.9938 -0.0978 179.904 179.8982 -0.1 -0.0014 179.9953 -179.9979 -0.0012 -179.998 0.0019 0.0012 -179.9989 0.0832 -179.9186 -122.6787 57.3194 122.8553 -57.1465 -90.1513 90.3861 31.9637 -147.4989 147.7239 -31.7388 -0.0007 -179.9997 179.9957 -0.0033 -179.084 1.8401 0.3805 -178.6954 179.0832 -1.8344 -0.3812 178.7011 0.0009 -179.9999 -179.999 0.0002 -0.0011 179.9996 179.9979 -0.0013 -0.0071 -179.7185 179.0719 -0.6395 0.0087 179.7207 -179.0768 0.6352 -0.3656 -179.9488 179.3453 -0.2379 0.3648 179.948 -179.3468 0.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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= 7907 LenP2D= 26076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.76D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00724 0.00726 0.01158 0.01516 0.01562 0.01615 0.01688 0.01700 0.01757 0.01866 0.01974 0.01994 0.02031 0.02061 0.02073 0.02081 0.02090 0.02105 0.02109 0.02113 0.02116 0.02121 0.02141 0.02156 0.02193 0.04654 0.06473 0.10325 0.13436 0.15264 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16083 0.20887 0.22000 0.22010 0.22025 0.22154 0.22651 0.23019 0.23558 0.24642 0.24871 0.24996 0.25011 0.25310 0.30079 0.32494 0.32527 0.32589 0.33388 0.34474 0.34868 0.34918 0.34970 0.34995 0.35098 0.35115 0.35131 0.35499 0.35888 0.36215 0.37010 0.41279 0.41609 0.41632 0.41665 0.42100 0.43245 0.44431 0.45260 0.45277 0.45705 0.45913 0.46610 0.47102 0.47376 0.49189 0.77908 RFO step: Lambda=-8.94751190D-07. 1 2 3 0.00142057 0.00000193 0.00000000 0.00000086 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.39544 2.66152 2.62449 1.92473 2.76295 2.71275 2.68119 2.78290 2.65884 2.66602 2.93495 2.86542 2.09417 2.09416 2.05700 2.66376 2.06488 2.67808 2.67805 2.66488 2.07044 2.69476 2.07042 2.07049 2.66965 2.07360 2.66972 2.07358 2.67219 2.07118 2.67217 2.07119 2.07114 1.91405 2.18396 2.18517 1.87105 2.33366 2.07848 2.20676 1.85903 2.21739 1.86961 2.26882 2.14476 1.99610 1.87430 1.87446 1.92698 1.92727 1.85863 2.11782 2.12442 2.04094 1.91104 2.10833 2.26381 2.06684 2.08816 2.12819 2.10648 2.10705 2.06954 2.04139 2.12900 2.11280 2.12054 2.08559 2.07706 2.11437 2.08429 2.08453 2.10922 2.08496 2.08898 2.10916 2.08499 2.08901 2.09602 2.09226 2.09490 2.09606 2.09221 2.09491 2.08635 2.09843 2.09840 -0.00006 3.14132 -3.14140 -0.00001 0.00003 -3.14145 3.14136 -0.00011 3.14105 -0.00006 -0.00023 -3.14134 0.00007 -3.14133 3.14141 0.00000 3.14121 -0.00032 -0.00004 -3.14156 0.00034 -3.14070 3.14136 0.00031 0.00002 3.14148 -3.14108 0.00037 -3.14133 0.00020 0.00003 3.14156 -0.00379 3.13725 -2.14858 0.99246 2.14149 -1.00065 -1.56052 1.56415 0.55548 -2.60305 2.60625 -0.55228 0.00004 -3.14158 3.14157 -0.00005 3.12831 -0.00648 0.00329 -3.13150 -3.12829 0.00661 -0.00328 3.13162 -0.00002 3.14153 -3.14156 0.00000 -0.00001 -3.14157 -3.14158 0.00006 -0.00022 -3.14069 3.13456 -0.00592 0.00019 3.14074 -3.13470 0.00585 -0.00293 3.14037 3.13755 -0.00234 0.00294 -3.14035 -3.13761 0.00228 0.00014 0.00021 -0.00009 -0.00008 -0.00012 0.00005 -0.00003 -0.00017 0.00002 -0.00008 -0.00010 0.00005 0.00003 0.00005 -0.00002 -0.00009 0.00004 -0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00010 0.00002 0.00008 -0.00003 -0.00004 0.00007 0.00004 0.00005 -0.00008 0.00002 0.00008 -0.00010 -0.00008 0.00013 0.00011 -0.00003 -0.00002 -0.00010 0.00001 -0.00016 0.00015 0.00006 0.00004 -0.00011 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00006 0.00007 -0.00006 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00009 -0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00037 0.00003 -0.00004 -0.00004 -0.00003 0.00000 -0.00011 -0.00041 0.00010 -0.00007 -0.00008 -0.00013 -0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00004 -0.00004 0.00006 -0.00004 -0.00015 -0.00001 -0.00002 -0.00005 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00006 -0.00006 0.00000 0.00020 -0.00005 -0.00015 -0.00005 0.00003 0.00001 -0.00011 -0.00007 -0.00008 0.00007 0.00007 0.00013 -0.00007 -0.00022 0.00029 0.00000 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0.00018 -0.00001 -0.00017 0.00018 -0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00007 -0.00009 -0.00001 -0.00003 0.00020 -0.00003 0.00015 -0.00009 0.00020 0.00021 0.00014 0.00015 -0.00009 -0.00007 -0.00004 -0.00002 0.00007 0.00007 0.00001 0.00001 0.00133 -0.00144 0.00132 -0.00145 -0.00025 0.00001 -0.00025 0.00002 0.00005 0.00002 0.00003 0.00000 -0.00310 -0.00032 -0.00343 -0.00065 -0.00301 -0.00023 -0.00098 0.00016 0.00016 0.00129 -0.00177 -0.00063 0.00000 0.00002 0.00000 0.00002 0.00147 0.00164 0.00036 0.00053 -0.00148 -0.00170 -0.00037 -0.00059 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00035 -0.00017 -0.00051 0.00001 0.00032 0.00024 0.00055 -0.00035 -0.00024 -0.00001 0.00010 0.00035 0.00023 0.00004 -0.00008 2.39589 2.66205 2.62423 1.92456 2.76261 2.71290 2.68106 2.78215 2.65894 2.66579 2.93458 2.86551 2.09427 2.09432 2.05694 2.66363 2.06499 2.67804 2.67799 2.66494 2.07029 2.69459 2.07036 2.07042 2.66956 2.07345 2.66963 2.07343 2.67214 2.07115 2.67211 2.07115 2.07102 1.91369 2.18393 2.18557 1.87094 2.33343 2.07882 2.20711 1.85911 2.21696 1.86975 2.26909 2.14435 1.99592 1.87544 1.87537 1.92667 1.92691 1.85741 2.11777 2.12364 2.04177 1.91129 2.10868 2.26321 2.06684 2.08812 2.12822 2.10635 2.10695 2.06977 2.04144 2.12905 2.11269 2.12025 2.08547 2.07746 2.11467 2.08392 2.08459 2.10906 2.08514 2.08897 2.10899 2.08517 2.08900 2.09605 2.09223 2.09491 2.09610 2.09217 2.09491 2.08639 2.09841 2.09839 -0.00013 3.14124 -3.14140 -0.00004 0.00023 -3.14148 3.14151 -0.00020 3.14125 0.00015 -0.00008 -3.14119 -0.00002 -3.14140 3.14136 -0.00002 3.14129 -0.00024 -0.00003 -3.14156 0.00168 3.14104 -3.14051 -0.00114 -0.00023 3.14149 -3.14133 0.00039 -3.14128 0.00022 0.00006 3.14156 -0.00689 3.13694 -2.15201 0.99181 2.13848 -1.00088 -1.56149 1.56431 0.55563 -2.60175 2.60448 -0.55291 0.00004 -3.14156 3.14157 -0.00004 3.12979 -0.00484 0.00366 -3.13097 -3.12977 0.00491 -0.00364 3.13103 -0.00005 3.14150 -3.14155 0.00000 0.00000 -3.14155 -3.14158 0.00006 -0.00022 -3.14104 3.13439 -0.00643 0.00020 3.14106 -3.13446 0.00640 -0.00328 3.14013 3.13754 -0.00224 0.00329 -3.14012 -3.13757 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000049 0.007867 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 6 6 6 6 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 5 8 22 4 5 9 7 8 11 7 10 19 20 21 12 23 14 15 13 24 13 25 26 16 27 17 28 18 29 18 30 31 1.2676 1.4084 1.3888 1.0185 1.4621 1.4355 1.4188 1.4726 1.407 1.4108 1.5531 1.5163 1.1082 1.1082 1.0885 1.4096 1.0927 1.4172 1.4172 1.4102 1.0956 1.426 1.0956 1.0957 1.4127 1.0973 1.4128 1.0973 1.4141 1.096 1.414 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 8 4 4 5 3 3 7 2 2 3 7 7 7 10 10 19 1 1 4 2 2 4 3 3 12 6 6 14 5 5 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 8 22 22 5 9 9 7 8 8 3 11 11 10 19 20 19 20 20 4 6 6 4 21 21 12 23 23 14 15 15 13 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 109.6671 125.1318 125.2011 107.2032 133.7088 119.088 126.4383 106.5145 127.0472 107.1206 129.9936 122.8857 114.3681 107.3895 107.3986 110.4078 110.4245 106.4919 121.342 121.7204 116.9375 109.4947 120.7987 129.7067 118.4211 119.6429 121.936 120.6923 120.7248 118.576 116.9628 121.9824 121.0547 121.4978 119.4952 119.007 121.1446 119.4208 119.4346 120.8495 119.4596 119.6897 120.8461 119.4612 119.6916 120.0932 119.8778 120.029 120.0955 119.8748 120.0296 119.5392 120.2311 120.2296 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 22 22 5 5 22 22 5 5 9 9 4 4 9 9 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 10 10 19 19 20 20 7 7 19 19 20 20 3 3 23 23 6 6 15 15 6 6 14 14 5 5 24 24 9 9 25 25 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 11 3 11 4 21 4 21 7 8 7 8 2 11 2 11 12 23 12 23 1 6 1 6 2 21 2 21 13 24 13 24 1 4 1 4 1 4 14 15 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 11 26 11 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -0.0035 179.9846 -179.9887 -0.0006 0.0015 -179.9917 179.9867 -0.0065 179.9689 -0.0033 -0.013 -179.9853 0.0042 -179.985 179.9893 0.0001 179.9782 -0.0181 -0.0021 -179.9984 0.0197 180.051 -180.0136 0.0177 0.0012 179.9935 -179.9709 0.0215 -179.9849 0.0116 0.0016 179.9981 -0.2172 179.7514 -123.1045 56.864 122.6985 -57.333 -89.4109 89.619 31.8265 -149.1436 149.327 -31.6431 0.0024 -179.9993 179.9986 -0.003 179.239 -0.3711 0.1886 -179.4215 -179.2379 0.3788 -0.1878 179.4288 -0.0014 179.9964 -179.9979 -0.0001 -0.0006 -179.9984 -179.999 0.0032 -0.0123 -179.9484 179.5969 -0.3392 0.0107 179.9511 -179.605 0.3353 -0.1676 179.9298 179.7684 -0.1342 0.1684 -179.929 -179.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614604 0.000000 2.926003 2.292226 0.000000 2.351373 2.280991 1.445731 0.000000 4.299427 1.413298 1.432146 2.316471 0.000000 2.404973 4.379499 3.899555 2.528329 4.813291 0.000000 1.211477 3.717400 2.572500 1.470356 3.732233 1.524642 0.000000 3.660736 1.397586 2.286311 1.393681 2.282838 3.009106 2.584649 0.000000 3.035376 3.620533 1.408280 2.621693 2.451878 4.739604 3.238349 3.678672 0.000000 2.789613 5.857719 5.095029 3.855183 6.171651 1.503150 2.525319 4.503038 5.668309 0.000000 5.395970 2.562883 2.485181 3.664081 1.407963 6.186571 5.009944 3.664989 2.870802 7.501283 0.000000 4.403182 4.159230 2.398265 3.808605 2.768785 6.084659 4.602440 4.616692 1.383613 7.051023 2.449454 0.000000 5.406267 3.749047 2.796359 4.211791 2.380338 6.695894 5.329517 4.610325 2.446810 7.851733 1.384546 1.420396 0.000000 3.428828 6.666580 5.835259 4.676609 6.937834 2.518930 3.363281 5.344886 6.302610 1.403236 8.231969 7.664206 8.520780 0.000000 3.433360 6.665828 5.835800 4.677180 6.937576 2.518929 3.365356 5.344459 6.303775 1.403228 8.231630 7.665037 8.520936 2.427664 0.000000 4.440473 8.034667 7.082366 5.984214 8.252531 3.802096 4.598231 6.710138 7.407758 2.424777 9.520026 8.760326 9.717149 1.397356 2.797641 0.000000 4.443975 8.034054 7.082823 5.984670 8.252326 3.802101 4.599755 6.709807 7.408761 2.424775 9.519747 8.761066 9.717300 2.797638 1.397365 2.419679 0.000000 4.874576 8.641021 7.634384 6.544899 8.840734 4.305905 5.109832 7.300801 7.907768 2.802848 10.106672 9.264924 10.267721 2.424550 2.424552 1.398496 1.398487 0.000000 3.121935 4.262340 4.155708 2.769044 4.876171 1.110695 2.158331 2.909476 5.129778 2.154404 6.259333 6.415643 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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 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 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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 1.13243 0.85922 0.97161 0.84957 1.34757 1.09669 0.96467 0.42778 0.19146 0.34057 1.15914 0.83113 0.82799 0.72697 0.98208 0.99479 1.14274 0.13128 0.15649 0.46033 1.17429 0.81378 0.75167 0.44848 0.89439 0.93619 0.80368 -0.11376 -0.06419 0.21883 1.17424 0.81384 0.74498 0.44509 0.91488 0.89405 0.84220 -0.10019 -0.17126 0.25884 1.17433 0.81392 0.75938 0.31693 0.95866 0.80275 0.83082 -0.08363 0.00387 0.21155 1.17419 0.81402 0.71906 0.75118 0.88426 0.90345 0.92659 0.08988 0.18324 0.26129 1.17452 0.81366 0.78882 0.31215 0.93622 0.88126 0.69159 0.04386 0.06210 0.16198 1.17435 0.81407 0.75387 0.54336 0.81367 0.97530 0.80612 0.07743 0.14909 0.24202 1.17435 0.81399 0.75311 0.55378 0.95444 0.92738 0.74852 0.10934 0.12113 0.22133 1.17437 0.81391 0.75602 0.37683 0.87540 0.79239 0.92728 -0.09626 0.08905 -0.23614 1.17430 0.81413 0.74724 0.51569 0.91650 0.93760 0.79763 0.10219 0.09815 0.25569 1.17437 0.81411 0.75292 0.51930 0.91754 0.93879 0.76793 -0.04198 0.15281 0.25337 1.17439 0.81415 0.75540 0.51356 0.93914 0.91507 0.76440 0.11998 -0.03327 0.24674 1.17436 0.81401 0.75345 0.53015 0.90128 0.79507 0.93233 0.10779 0.22571 0.17224 1.17436 0.81401 0.75344 0.53013 0.90131 0.79534 0.93204 0.10836 0.22805 0.16993 1.17439 0.81411 0.75577 0.50931 0.89881 0.78441 0.93743 0.05868 0.20822 0.09462 1.17439 0.81411 0.75577 0.50926 0.89878 0.78419 0.93768 0.05837 0.20621 0.09687 1.17438 0.81415 0.75490 0.51990 0.91273 0.79254 0.91696 0.16140 0.22932 -0.02979 0.50779 0.25656 0.50782 0.25649 0.51840 0.21032 0.49982 0.19272 0.50934 0.19973 0.51982 0.24419 0.51879 0.25216 0.51880 0.25411 0.52081 0.24408 0.52082 0.24409 0.52012 0.25389 0.52012 0.25388 0.52012 0.25020 2.3976 4.6266 -0.0508 5.2112 -89.0431 -93.3722 -102.8159 9.0093 -0.1050 -0.1086 6.0340 1.7049 -7.7388 9.0093 -0.1050 -0.1086 54.9453 28.1068 -0.4506 56.4884 -4.2494 -0.1274 -34.0766 -1.0011 -0.5569 -1.0442 -6532.9989 -761.0380 -344.9466 255.2033 -0.5056 29.1727 0.7058 2.1078 3.8864 -1236.8920 -1261.3599 -229.8005 -0.3742 0.8835 9.7768 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659989 0.000000 3.001868 2.287957 0.000000 2.391127 2.283131 1.462089 0.000000 4.372277 1.408416 1.435523 2.332371 0.000000 2.467632 4.400991 3.978417 2.579359 4.870286 0.000000 1.267613 3.711881 2.619950 1.472646 3.762764 1.553106 0.000000 3.707178 1.388822 2.299319 1.406997 2.286720 3.035205 2.577786 0.000000 3.135133 3.624623 1.418826 2.649082 2.460517 4.849955 3.320992 3.703786 0.000000 2.861302 5.894756 5.196425 3.918814 6.250217 1.516315 2.579667 4.542822 5.811326 0.000000 5.490976 2.555009 2.500068 3.688010 1.410798 6.255126 5.059604 3.667178 2.891829 7.597890 0.000000 4.530329 4.174629 2.429775 3.858036 2.787643 6.214762 4.706921 4.655079 1.409600 7.218488 2.470275 0.000000 5.528712 3.767075 2.830105 4.260773 2.404815 6.808191 5.419023 4.643667 2.474040 7.997217 1.410196 1.426004 0.000000 3.498748 6.717850 5.945812 4.750123 7.028450 2.549768 3.427596 5.399664 6.453805 1.417179 8.341619 7.841989 8.677942 0.000000 3.499298 6.724790 5.951514 4.754938 7.035399 2.550163 3.429844 5.405444 6.458967 1.417162 8.349184 7.848061 8.685122 2.436810 0.000000 4.506328 8.100606 7.201902 6.067584 8.355380 3.851532 4.673985 6.780703 7.566988 2.461184 9.643621 8.949156 9.886866 1.412716 2.819641 0.000000 4.506752 8.106401 7.206637 6.071379 8.361260 3.851802 4.675645 6.785340 7.571411 2.461161 9.650202 8.954502 9.893201 2.819579 1.412755 2.443513 0.000000 4.939477 8.718500 7.762083 6.636434 8.953951 4.364705 5.192658 7.382694 8.073976 2.848455 10.241662 9.462462 10.447770 2.449212 2.449263 1.414064 1.414050 0.000000 3.167511 4.263492 4.205117 2.798923 4.904798 1.108187 2.160785 2.919468 5.206777 2.167757 6.293909 6.509513 6.969533 2.703601 3.411052 4.092052 4.591592 4.866806 0.000000 3.165472 4.269882 4.208399 2.802474 4.909851 1.108180 2.160901 2.925783 5.208619 2.167964 6.298941 6.512045 6.973459 3.411556 2.703715 4.592208 4.092424 4.867367 1.775779 0.000000 4.256247 2.159122 3.369631 2.263047 3.312183 2.886956 3.008674 1.088518 4.756761 4.375808 4.645511 5.742891 5.700641 5.234570 5.239824 6.609620 6.613815 7.206663 2.578382 2.585749 0.000000 5.651087 1.018523 3.271707 3.261902 2.161487 5.159251 4.646868 2.144072 4.552405 6.673637 2.911826 4.929103 4.275716 7.492272 7.499689 8.888731 8.895026 9.518977 4.913955 4.921033 2.535377 0.000000 2.540885 4.465086 2.177294 2.971492 3.452347 4.677998 3.132555 4.254898 1.092690 5.382189 3.984484 2.193274 3.472840 5.944912 5.948624 6.927523 6.930720 7.376916 5.161002 5.161252 5.223409 5.444891 0.000000 6.498919 2.900167 3.497622 4.525886 2.197307 7.031457 5.959151 4.211803 3.987455 8.438622 1.095630 3.467198 2.187033 9.196320 9.204420 10.533317 10.540430 11.151047 6.982530 6.988272 5.058224 2.868541 5.080114 0.000000 5.054973 5.269258 3.425402 4.792789 3.883034 6.998593 5.454266 5.698378 2.169818 7.861923 3.450475 1.095617 2.179240 8.418197 8.423832 9.424060 9.429113 9.896612 7.352419 7.354242 6.781864 6.019944 2.527168 4.357277 0.000000 6.565920 4.699050 3.925520 5.354749 3.404440 7.903767 6.507285 5.679765 3.455986 9.083354 2.169580 2.183937 1.095657 9.746474 9.753990 10.939854 10.946584 11.499148 8.054229 8.058269 6.716612 5.068734 4.367630 2.513642 2.495728 0.000000 3.658048 6.438904 5.761883 4.616596 6.762714 2.752967 3.480783 5.188813 6.310840 2.177627 8.045570 7.648081 8.414855 1.097299 3.432393 2.176107 3.916850 3.441146 2.505670 3.739985 5.039363 7.179477 5.887618 8.864139 8.251901 9.466226 0.000000 3.659091 6.451849 5.772451 4.625493 6.775650 2.753652 3.484807 5.199569 6.320348 2.177622 8.059620 7.659277 8.428138 3.432399 1.097292 3.916905 2.176157 3.441190 3.739509 2.505407 5.049101 7.193301 5.894409 8.879177 8.262254 9.480105 4.340626 0.000000 5.262047 8.817958 7.904111 6.823994 9.050449 4.725686 5.478223 7.531068 8.216537 3.450710 10.307180 9.564091 10.517032 2.177079 3.915647 1.096021 3.438421 2.179917 4.794095 5.541435 7.363986 9.594782 7.557193 11.194722 9.997223 11.549430 2.502205 5.012909 0.000000 5.262715 8.827421 7.911795 6.830000 9.060110 4.726071 5.480750 7.538487 8.223804 3.450679 10.318140 9.573009 10.527639 3.915590 2.177086 3.438433 1.096026 2.179916 5.540746 4.794378 7.370669 9.605146 7.562433 11.206631 10.005724 11.560785 5.012859 2.502225 4.346821 0.000000 5.913161 9.808921 8.796162 7.707556 10.015959 5.460703 6.253380 8.476993 9.033891 3.944456 11.285842 10.405607 11.440390 3.443422 3.443459 2.182069 2.182041 1.096001 5.942487 5.943088 8.299007 10.614269 8.279249 12.211528 10.778890 12.477945 4.346997 4.347024 2.514380 2.514356 0.000000 1.2878520 0.1783855 0.1661681 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= 198 198 199 199 199 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 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= 7847 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.33D-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= 198 198 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.179358071732 -746.129898762470 0.049459309262 -746.375198140849 -0.245299378379 -746.380595945604 -0.005397804755 -746.485592354380 -0.104996408776 -746.488382501822 -0.002790147441 -746.489102103476 -0.000719601655 -746.489173913356 -0.000071809879 -746.489180317945 -0.000006404589 -746.489211295940 -0.000030977995 -746.489210155251 0.000001140689 -746.489211887444 -0.000001732193 -746.489211880481 0.000000006964 -746.489211913390 -0.000000032909 -746.489211916325 -0.000000002935 -746.489211916489 -0.000000000164 -746.489211916519 -0.000000000030 -746.489211916525 -0.000000000007 -746.489211917 18 7.434573133467e+02 -4.034534511914e+03 1.395969904241e+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. 9.43295809e-01 1.82025755e+00 -1.99873161e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013052558 -0.079222935 0.000808830 -0.012293699 -0.019091121 0.000218969 0.005566505 0.007717532 -0.000102225 -0.000523547 -0.007393771 0.000084765 -0.002236596 0.003883969 -0.000045554 -0.007711214 0.012225144 -0.000117754 0.017234108 0.075107495 -0.000781014 0.008108462 0.004094490 -0.000033035 -0.018386235 -0.003476296 0.000038553 0.006828761 0.008753846 -0.000100165 -0.005566455 0.017242246 -0.000194342 0.014384071 -0.007752183 0.000090425 0.006725580 -0.016574632 0.000189419 0.001182127 -0.000340165 -0.001724980 0.001166077 -0.000307551 0.001737041 -0.004496350 -0.002854553 -0.009641798 -0.004499384 -0.002630675 0.009705553 -0.008466721 -0.003852416 0.000053764 0.001379630 -0.001937714 0.000631085 0.001362474 -0.001956021 -0.000605530 -0.002741795 0.006923760 -0.000081831 0.007265592 0.012834918 -0.000150710 0.001336349 -0.000269631 0.000002015 0.006716185 0.004136122 -0.000047490 0.000647049 -0.004337674 0.000049905 0.004326897 -0.000777086 0.000006777 0.003164839 0.002046684 -0.004941447 0.003175681 0.002176638 0.004882817 -0.002613993 -0.001119843 -0.004339707 -0.002609664 -0.001007890 0.004374242 -0.005372174 -0.002240688 0.000033421 0.079222935 0.012967477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.498257704858 -746.498315844338 -0.000058139480 -746.498289008986 0.000026835353 -746.498346221944 -0.000057212958 -746.498348623245 -0.000002401301 -746.498343118617 0.000005504628 -746.498343299465 -0.000000180848 -746.498343286614 0.000000012850 -746.498343525228 -0.000000238614 -746.498343551760 -0.000000026532 -746.498343552622 -0.000000000862 -746.498343552810 -0.000000000188 -746.498343552820 -0.000000000010 -746.498343553 13 7.426584936194e+02 -4.006891751154e+03 1.382628969874e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739708 -14.066365 -9.981675 -9.958428 -9.949872 -9.914824 -9.913905 -9.913501 -9.909124 -9.908460 -9.907312 -9.901752 -9.900691 -9.897858 -9.897790 -9.897164 -9.896179 -9.896164 -0.934753 -0.917146 -0.771030 -0.769478 -0.733764 -0.702954 -0.677525 -0.665795 -0.664844 -0.634468 -0.583415 -0.573682 -0.543575 -0.537712 -0.519870 -0.497152 -0.471675 -0.451298 -0.444485 -0.427561 -0.418297 -0.414697 -0.400286 -0.392089 -0.387929 -0.385472 -0.369113 -0.366372 -0.359889 -0.353563 -0.340617 -0.318848 -0.310474 -0.308871 -0.304835 -0.302998 -0.292770 -0.288828 -0.252061 -0.216156 -0.212982 -0.212330 -0.197535 -0.190180 -0.079838 -0.042385 -0.029018 -0.028108 -0.018657 0.034360 0.046977 0.082087 0.089615 0.098388 0.103895 0.117098 0.117624 0.131161 0.135449 0.141376 0.145218 0.146475 0.157153 0.157961 0.164941 0.165401 0.172843 0.179626 0.191136 0.209173 0.212782 0.226366 0.227676 0.238869 0.253055 0.258283 0.261050 0.272206 0.273316 0.280266 0.292139 0.299681 0.307391 0.310366 0.318929 0.324880 0.332315 0.340173 0.340610 0.344914 0.346175 0.354408 0.362786 0.370246 0.370989 0.371487 0.379934 0.381387 0.393971 0.394060 0.404353 0.404612 0.412241 0.418039 0.420751 0.420955 0.427911 0.443468 0.448572 0.459541 0.478678 0.486784 0.491878 0.507612 0.510786 0.519685 0.528888 0.541160 0.544294 0.572159 0.582667 0.586647 0.606534 0.613659 0.622367 0.629221 0.634195 0.641215 0.673791 0.674975 0.698581 0.718540 0.740555 0.746648 0.803983 0.812258 0.831913 0.845955 0.858157 0.864776 0.899715 0.911505 0.920136 0.925529 0.938830 0.950416 0.963294 0.987506 0.996975 1.034514 1.039537 1.079396 1.091423 1.095827 1.112460 1.116506 1.145135 1.162378 1.179658 1.198763 1.220972 1.252628 1.256723 1.310417 1.314326 1.403525 1.442890 1.475104 1.495246 1.700491 22.270077 22.384933 22.492937 22.546871 22.561571 22.566216 22.574281 22.601181 22.639530 22.661404 22.678615 22.679392 22.692507 22.742313 22.786856 22.789941 31.479327 41.565835 29.117002 22.045065 15.955793 15.955103 15.953983 15.955246 15.953012 15.952305 15.955561 15.956602 15.954509 15.955958 15.954913 15.956127 15.955528 15.956421 15.954442 15.955639 2.586554 1.869931 1.558785 1.492917 1.656156 1.519454 1.677282 1.647591 1.603665 1.635167 1.511745 1.574343 1.553080 1.426956 1.487261 1.289457 1.588571 1.319672 1.304038 1.358526 1.337330 1.130441 1.358010 1.156709 1.364032 1.330695 1.492157 1.238118 1.275940 1.391249 1.950404 1.433242 1.529680 1.159336 1.091919 1.385105 1.475469 1.375474 1.361246 1.136048 1.257649 1.282655 1.418707 2.293269 1.820539 1.520986 1.434711 1.374322 1.588067 1.229204 1.773535 1.337557 1.177701 1.291551 1.526538 1.225509 1.757038 1.244069 1.083203 1.207350 1.202280 1.281979 1.350661 1.167388 1.295236 1.305061 1.478059 1.556061 1.304386 1.096013 1.503966 1.553417 0.876656 1.265363 1.286299 1.905419 1.257812 1.173246 1.459829 1.538304 1.325381 1.445792 1.304787 1.825867 1.813526 1.313731 1.566696 2.104200 1.373242 2.077763 1.453812 2.064954 1.678078 1.956109 1.326541 1.612426 1.951321 1.838885 1.727181 1.692494 1.696102 1.806796 1.980199 1.990461 2.141420 1.509671 1.858354 2.067899 1.745156 2.272298 1.978308 1.895325 2.069442 1.676812 2.442778 1.780773 2.331801 1.621520 2.550879 2.256166 2.052008 1.927313 2.849788 1.819853 2.516640 2.785292 2.013881 2.976090 1.877472 2.758489 2.655178 2.313216 2.862379 2.550186 2.542087 2.768604 2.639535 2.429364 2.581084 2.747197 2.870294 2.910000 2.931388 2.977426 2.861890 2.875449 2.985369 2.906415 2.909120 2.915387 3.043856 2.859728 2.690557 2.853612 2.657571 2.676128 2.588371 2.539951 2.966981 2.922054 2.676696 2.935577 2.776552 2.658787 2.792025 2.848973 3.352165 3.310868 2.931040 5.181954 57.412182 57.405489 57.409902 57.410003 57.406449 57.410916 57.403533 57.400449 57.402687 57.399131 57.395484 57.397596 57.387749 57.390985 57.381355 57.380746 80.071955 105.843918 7.426584936194D+02 PT1002.100S Sat Mar 3 19:09:43 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.181568 -0.412933 0.136643 0.183330 0.211431 -0.707173 0.133830 -0.349279 -0.377371 0.527149 -0.359112 -0.249159 -0.209551 -0.406405 -0.406982 -0.235743 -0.235634 -0.246475 0.235651 0.235690 0.271284 0.307462 0.290928 0.235986 0.229054 0.227091 0.235106 0.235088 0.225988 0.225993 0.229682 0.00000 -9.91482 -9.91390 -9.91350 -9.90912 -9.90846 -9.90731 -9.90175 -9.90069 -9.89786 -9.89779 -9.89716 -9.89618 -9.89616 -0.93475 -0.91715 -0.77103 -0.76948 -0.73376 -0.70295 -0.67753 -0.66580 -0.66484 -0.63447 -0.58342 -0.57368 -0.54358 -0.53771 -0.51987 -0.49715 -0.47168 -0.45130 -0.44448 -0.42756 -0.41830 -0.41470 -0.40029 -0.39209 -0.38793 -0.38547 -0.36911 -0.36637 -0.35989 -0.35356 -0.34062 -0.31885 -0.31047 -0.30887 -0.30484 -0.30300 -0.29277 -0.28883 -0.25206 -0.21616 -0.21298 -0.21233 -0.19753 -0.19018 -0.07984 -0.04238 -0.02902 -0.02811 -0.01866 0.03436 0.04698 0.08209 0.08962 0.09839 0.10389 0.11710 0.11762 0.13116 0.13545 0.14138 0.14522 0.14647 0.15715 0.15796 0.16494 0.16540 0.17284 0.17963 0.19114 0.20917 0.21278 0.22637 0.22768 0.23887 0.25305 0.25828 0.26105 0.27221 0.27332 0.28027 0.29214 0.29968 0.30739 0.31037 0.31893 0.32488 0.33232 0.34017 0.34061 0.34491 0.34617 0.35441 0.36279 0.37025 0.37099 0.37149 0.37993 0.38139 0.39397 0.39406 0.40435 0.40461 0.41224 0.41804 0.42075 0.42096 0.42791 0.44347 0.44857 0.45954 0.47868 0.48678 0.49188 0.50761 0.51079 0.51968 0.52889 0.54116 0.54429 0.57216 0.58267 0.58665 0.60653 0.61366 0.62237 0.62922 0.63419 0.64122 0.67379 0.67497 0.69858 0.71854 0.74055 0.74665 0.80398 0.81226 0.83191 0.84596 0.85816 0.86478 0.89972 0.91151 0.92014 0.92553 0.93883 0.95042 0.96329 0.98751 0.99697 1.03451 1.03954 1.07940 1.09142 1.09583 1.11246 1.11651 1.14514 1.16238 1.17966 1.19876 1.22097 1.25263 1.25672 1.31042 1.31433 1.40352 1.44289 1.47510 1.49525 1.70049 22.27008 22.38493 22.49294 22.54687 22.56157 22.56622 22.57428 22.60118 22.63953 22.66140 22.67862 22.67939 22.69251 22.74231 22.78686 22.78994 31.47933 41.56583 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73971 -14.06636 -9.98167 -9.95843 -9.94987 -9.91482 -9.91390 -9.91350 -9.90912 -9.90846 -9.90731 -9.90175 -9.90069 -9.89786 -9.89779 -9.89716 -9.89618 -9.89616 -0.93475 -0.91715 -0.77103 -0.76948 -0.73376 -0.70295 -0.67753 -0.66580 -0.66484 -0.63447 -0.58342 -0.57368 -0.54358 -0.53771 -0.51987 -0.49715 -0.47168 -0.45130 -0.44448 -0.42756 -0.41830 -0.41470 -0.40029 -0.39209 -0.38793 -0.38547 -0.36911 -0.36637 -0.35989 -0.35356 -0.34062 -0.31885 -0.31047 -0.30887 -0.30484 -0.30300 -0.29277 -0.28883 -0.25206 -0.21616 -0.21298 -0.21233 -0.19753 -0.19018 -0.07984 -0.04238 -0.02902 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0.11747 -0.02692 0.25068 1.17440 0.81404 0.75317 0.54587 0.89396 0.78903 0.92568 0.10453 0.22728 0.16597 1.17440 0.81404 0.75319 0.54589 0.89389 0.78933 0.92542 0.10428 0.22940 0.16436 1.17442 0.81414 0.75541 0.52098 0.89043 0.78157 0.93071 0.06142 0.21092 0.09264 1.17442 0.81414 0.75541 0.52095 0.89048 0.78135 0.93086 0.06194 0.20908 0.09394 1.17442 0.81417 0.75483 0.53333 0.90586 0.78717 0.90907 0.15871 0.23128 -0.02832 0.50873 0.25901 0.50869 0.25875 0.51378 0.22009 0.49219 0.19496 0.50971 0.20112 0.51463 0.25438 0.51555 0.25872 0.51575 0.25943 0.51671 0.25653 0.51671 0.25650 0.51648 0.26148 0.51648 0.26148 0.51621 0.25868 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.220558 -0.410547 0.149763 0.194493 0.229482 -0.688518 0.115540 -0.339792 -0.383661 0.522691 -0.358321 -0.242940 -0.210978 -0.393933 -0.394200 -0.232642 -0.232569 -0.240537 0.232258 0.232557 0.266128 0.312846 0.289167 0.230993 0.225728 0.224819 0.226760 0.226786 0.222033 0.222038 0.225114 0.00000 1.06506396e+00 1.92313680e+00 -2.84209495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7071 4.8881 -0.0722 5.5882 -87.9824 -93.4717 -103.2017 9.1209 -0.1573 -0.1112 6.9028 1.4135 -8.3164 9.1209 -0.1573 -0.1112 58.2326 29.6660 -0.6465 59.7577 -5.7059 -0.4316 -35.3968 0.0301 -0.7025 -1.2675 -6721.2900 -762.6427 -349.3965 282.3009 -1.7178 43.7117 0.6501 2.9604 4.2429 -1278.1161 -1304.1188 -231.6075 -0.6078 0.9043 15.7937 0 -746.4983436 6.621E-9 9.24E-5 5.1320887,1.050932,-6.1830207,6.7811608,-0.1169417,-0.0827054 C01 [X(C16H13N1O1)] 1.065064 1.9231368 -0.0284209 @ -0.000092175 -0.000129379 0.000035323 -0.000153068 0.000360125 0.000001079 -0.000037717 -0.000050082 -0.000001235 -0.000046605 -0.000232783 0.000017794 0.000142290 -0.000049516 0.000002201 0.000227158 -0.000324799 -0.000016425 0.000162000 0.000375122 -0.000054292 0.000165720 0.000009139 -0.000013994 0.000090159 0.000033334 -0.000002862 -0.000141403 -0.000132154 0.000009842 -0.000016882 -0.000006260 0.000001438 0.000018107 -0.000037826 0.000002193 -0.000101898 0.000006823 -0.000000535 0.000050670 0.000058767 -0.000080499 0.000052167 0.000059883 0.000075649 0.000014946 -0.000008726 0.000032207 0.000018889 -0.000006872 -0.000034921 -0.000017772 -0.000006872 0.000000899 -0.000077048 0.000147768 0.000054442 -0.000073820 0.000143021 -0.000028034 -0.000050825 -0.000058468 0.000002890 -0.000016710 -0.000085853 0.000002832 -0.000034790 -0.000012915 -0.000000922 -0.000039191 -0.000028492 0.000000944 -0.000029166 0.000019327 -0.000001136 -0.000012296 0.000033839 -0.000001049 -0.000021857 -0.000050475 0.000038570 -0.000022222 -0.000055360 -0.000040287 0.000002814 0.000007995 0.000007216 0.000002621 0.000006438 -0.000008700 0.000037905 0.000015249 -0.000000627 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266609 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15312.inp" -scrdir="/scratch/" chk=000266609-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 000266609 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000377 0.000093 0.017623 0.006040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.1059086360 206 484 206 62 62 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659989 0.000000 3.001867 2.287957 0.000000 2.391127 2.283131 1.462089 0.000000 4.372278 1.408416 1.435524 2.332371 0.000000 2.467632 4.400991 3.978417 2.579358 4.870286 0.000000 1.267613 3.711882 2.619949 1.472646 3.762764 1.553106 0.000000 3.707179 1.388822 2.299319 1.406997 2.286719 3.035205 2.577787 0.000000 3.135134 3.624623 1.418826 2.649082 2.460517 4.849955 3.320992 3.703786 0.000000 2.861302 5.894757 5.196424 3.918814 6.250217 1.516315 2.579667 4.542822 5.811326 0.000000 5.490976 2.555009 2.500068 3.688010 1.410797 6.255125 5.059603 3.667177 2.891828 7.597889 0.000000 4.530329 4.174629 2.429776 3.858036 2.787644 6.214762 4.706921 4.655079 1.409600 7.218488 2.470275 0.000000 5.528713 3.767075 2.830106 4.260774 2.404815 6.808191 5.419023 4.643668 2.474040 7.997218 1.410196 1.426004 0.000000 3.498749 6.717851 5.945812 4.750123 7.028451 2.549768 3.427597 5.399665 6.453806 1.417179 8.341619 7.841990 8.677943 0.000000 3.499299 6.724790 5.951514 4.754938 7.035400 2.550163 3.429845 5.405444 6.458968 1.417162 8.349184 7.848062 8.685123 2.436811 0.000000 4.506328 8.100607 7.201902 6.067584 8.355380 3.851532 4.673986 6.780704 7.566988 2.461184 9.643621 8.949156 9.886867 1.412716 2.819641 0.000000 4.506752 8.106401 7.206636 6.071379 8.361261 3.851802 4.675645 6.785340 7.571412 2.461162 9.650202 8.954502 9.893202 2.819579 1.412755 2.443513 0.000000 4.939476 8.718500 7.762082 6.636434 8.953951 4.364705 5.192658 7.382694 8.073976 2.848455 10.241662 9.462462 10.447770 2.449212 2.449262 1.414064 1.414050 0.000000 3.167511 4.263491 4.205116 2.798923 4.904798 1.108187 2.160785 2.919468 5.206777 2.167757 6.293908 6.509512 6.969533 2.703601 3.411052 4.092052 4.591592 4.866806 0.000000 3.165473 4.269882 4.208399 2.802475 4.909852 1.108180 2.160902 2.925784 5.208620 2.167964 6.298941 6.512046 6.973460 3.411556 2.703714 4.592208 4.092423 4.867367 1.775779 0.000000 4.256248 2.159123 3.369631 2.263048 3.312183 2.886956 3.008675 1.088519 4.756762 4.375808 4.645511 5.742892 5.700642 5.234570 5.239824 6.609620 6.613815 7.206663 2.578381 2.585750 0.000000 5.651087 1.018523 3.271707 3.261902 2.161486 5.159251 4.646868 2.144071 4.552405 6.673637 2.911827 4.929103 4.275716 7.492272 7.499689 8.888731 8.895026 9.518977 4.913955 4.921034 2.535377 0.000000 2.540884 4.465086 2.177293 2.971491 3.452347 4.677997 3.132554 4.254898 1.092690 5.382189 3.984483 2.193274 3.472840 5.944912 5.948624 6.927523 6.930720 7.376915 5.161002 5.161252 5.223409 5.444891 0.000000 6.498919 2.900166 3.497623 4.525886 2.197307 7.031457 5.959151 4.211803 3.987454 8.438622 1.095631 3.467198 2.187032 9.196320 9.204420 10.533317 10.540430 11.151047 6.982530 6.988272 5.058224 2.868541 5.080113 0.000000 5.054974 5.269258 3.425402 4.792790 3.883034 6.998593 5.454266 5.698378 2.169818 7.861923 3.450475 1.095617 2.179240 8.418198 8.423833 9.424060 9.429114 9.896612 7.352419 7.354243 6.781865 6.019945 2.527169 4.357277 0.000000 6.565920 4.699049 3.925520 5.354748 3.404440 7.903766 6.507284 5.679764 3.455985 9.083353 2.169579 2.183937 1.095656 9.746475 9.753990 10.939854 10.946584 11.499147 8.054228 8.058269 6.716612 5.068733 4.367630 2.513642 2.495728 0.000000 3.658048 6.438905 5.761884 4.616597 6.762715 2.752968 3.480784 5.188814 6.310841 2.177627 8.045570 7.648082 8.414856 1.097299 3.432393 2.176107 3.916850 3.441146 2.505670 3.739985 5.039364 7.179477 5.887618 8.864139 8.251902 9.466226 0.000000 3.659091 6.451849 5.772451 4.625492 6.775650 2.753652 3.484807 5.199569 6.320349 2.177622 8.059619 7.659277 8.428139 3.432400 1.097292 3.916905 2.176157 3.441190 3.739508 2.505406 5.049101 7.193301 5.894409 8.879177 8.262254 9.480104 4.340627 0.000000 5.262046 8.817958 7.904110 6.823994 9.050449 4.725685 5.478223 7.531068 8.216537 3.450710 10.307179 9.564090 10.517032 2.177078 3.915647 1.096021 3.438421 2.179917 4.794095 5.541435 7.363985 9.594782 7.557192 11.194721 9.997223 11.549429 2.502204 5.012909 0.000000 5.262715 8.827421 7.911795 6.830000 9.060111 4.726071 5.480750 7.538487 8.223804 3.450679 10.318139 9.573009 10.527640 3.915590 2.177086 3.438433 1.096026 2.179916 5.540746 4.794378 7.370669 9.605146 7.562432 11.206630 10.005725 11.560784 5.012859 2.502225 4.346821 0.000000 5.913161 9.808922 8.796162 7.707556 10.015959 5.460703 6.253380 8.476994 9.033891 3.944456 11.285842 10.405607 11.440390 3.443422 3.443459 2.182069 2.182042 1.096002 5.942487 5.943088 8.299007 10.614269 8.279249 12.211527 10.778890 12.477944 4.346997 4.347024 2.514379 2.514356 0.000000 C16H13NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,12,13,14,15,9,11,6,8,10,3,4,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;;s1s4s6;s2s4;s3;s6;s5;s9;s11s12;s10;s10;s14;s15;s16s17;s6;s6;s8;s2;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2878517 0.1783855 0.1661681 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= 7847 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.33D-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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.198924413338 -746.207228466024 -0.008304052686 -746.178481745164 0.028746720860 -746.153028669966 0.025453075198 -746.476851002929 -0.323822332962 -746.490293512041 -0.013442509113 -746.497397995978 -0.007104483937 -746.498097898251 -0.000699902273 -746.498299878401 -0.000201980150 -746.498331602697 -0.000031724296 -746.498334704502 -0.000003101805 -746.498336361503 -0.000001657001 -746.498336591421 -0.000000229918 -746.498336574114 0.000000017307 -746.498336760398 -0.000000186284 -746.498336781368 -0.000000020970 -746.498336782105 -0.000000000737 -746.498336782181 -0.000000000076 -746.498336782187 -0.000000000006 -746.498336782 19 7.426585361330e+02 -4.006891753097e+03 1.382628971546e+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= 9.30D-15 1.04D-09 XBig12= 5.26D+02 1.11D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.38D+02 2.07D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 6.89D-01 9.82D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 2.92D-04 2.19D-03. 76 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 9.73D-08 4.34D-05. 14 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 1.53D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.89D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.355 -10.141 162.928 -0.152 0.013 115.835 444.452 -54.156 382.157 -0.448 0.144 221.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1793.700S Sat Mar 3 19:17:24 2018 -18.73971 -14.06636 -9.98167 -9.95843 -9.94987 -9.91482 -9.91390 -9.91350 -9.90912 -9.90846 -9.90731 -9.90175 -9.90069 -9.89786 -9.89779 -9.89716 -9.89618 -9.89616 -0.93475 -0.91715 -0.77103 -0.76948 -0.73376 -0.70295 -0.67753 -0.66579 -0.66484 -0.63447 -0.58342 -0.57368 -0.54358 -0.53771 -0.51987 -0.49715 -0.47167 -0.45130 -0.44448 -0.42756 -0.41830 -0.41470 -0.40029 -0.39209 -0.38793 -0.38547 -0.36911 -0.36637 -0.35989 -0.35356 -0.34062 -0.31885 -0.31047 -0.30887 -0.30483 -0.30300 -0.29277 -0.28883 -0.25206 -0.21616 -0.21298 -0.21233 -0.19754 -0.19018 -0.07984 -0.04238 -0.02902 -0.02811 -0.01866 0.03436 0.04698 0.08209 0.08962 0.09839 0.10389 0.11710 0.11762 0.13116 0.13545 0.14138 0.14522 0.14647 0.15715 0.15796 0.16494 0.16540 0.17284 0.17963 0.19114 0.20917 0.21278 0.22637 0.22768 0.23888 0.25305 0.25828 0.26105 0.27221 0.27332 0.28027 0.29214 0.29968 0.30739 0.31037 0.31893 0.32488 0.33232 0.34017 0.34061 0.34492 0.34617 0.35441 0.36279 0.37025 0.37099 0.37149 0.37993 0.38139 0.39398 0.39406 0.40436 0.40461 0.41224 0.41804 0.42075 0.42096 0.42791 0.44347 0.44857 0.45954 0.47868 0.48678 0.49188 0.50761 0.51079 0.51968 0.52889 0.54116 0.54429 0.57216 0.58267 0.58665 0.60654 0.61366 0.62237 0.62922 0.63420 0.64122 0.67380 0.67498 0.69858 0.71854 0.74056 0.74665 0.80398 0.81226 0.83191 0.84595 0.85816 0.86477 0.89971 0.91150 0.92014 0.92553 0.93883 0.95042 0.96329 0.98750 0.99698 1.03451 1.03954 1.07940 1.09142 1.09583 1.11246 1.11651 1.14514 1.16238 1.17966 1.19876 1.22097 1.25263 1.25672 1.31042 1.31433 1.40352 1.44289 1.47510 1.49525 1.70049 22.27008 22.38493 22.49294 22.54687 22.56157 22.56622 22.57428 22.60118 22.63953 22.66140 22.67862 22.67939 22.69251 22.74231 22.78686 22.78994 31.47933 41.56583 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.220559 -0.410546 0.149768 0.194489 0.229494 -0.688521 0.115540 -0.339785 -0.383674 0.522692 -0.358318 -0.242947 -0.210977 -0.393926 -0.394203 -0.232647 -0.232567 -0.240542 0.232260 0.232557 0.266130 0.312846 0.289165 0.230990 0.225729 0.224817 0.226758 0.226790 0.222037 0.222035 0.225115 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 N C C C C C C C C C C C C C C C C -0.220559 -0.097700 0.149768 0.194489 0.229494 -0.223704 0.115540 -0.073655 -0.094510 0.522692 -0.127327 -0.017218 0.013841 -0.167168 -0.167414 -0.010610 -0.010532 -0.015427 0.00000 -1.07903710e+00 1.91553903e+00 3.67832220e-03 2.63355438e+02 -1.01405072e+01 1.62928472e+02 -1.52459061e-01 1.26492393e-02 1.15835279e+02 -18.9993 -8.0713 -5.4329 -0.0007 -0.0004 0.0006 2.0028 15.2532 49.1926 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 -18.5761 9.1975 49.1190 51.6543 117.8186 132.8802 199.4754 221.2273 251.6165 276.8486 314.5499 388.7867 402.7698 426.1758 472.4468 493.8847 521.9470 525.9306 567.0591 583.2633 586.4861 618.0871 629.0482 649.9580 699.3947 714.4333 758.4222 759.5547 771.4961 777.7577 817.1797 830.1811 848.4116 867.0574 867.0898 918.8284 925.5738 925.8867 949.8997 971.3035 989.7024 992.1061 992.3300 1009.9490 1027.9178 1080.1497 1088.3898 1124.8312 1144.3107 1159.5163 1166.9067 1171.9114 1187.8499 1214.7417 1240.9264 1250.6275 1271.5009 1298.2200 1326.3197 1351.5031 1385.2326 1391.9183 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