Gaussian 09 GINC-KIMIK2024 CBGUSER 000251774 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.14049999999992 0 1 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9246.inp" -scrdir="/scratch/" chk=000251774.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251774 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 7 11 12 6 9 8 10 7 15 8 15 7 8 10 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 1.3664 1.4836 1.4765 1.3811 1.3285 1.3979 1.3289 1.3842 1.3668 1.3802 1.3507 1.4614 1.4404 1.4655 1.4924 1.4906 1.1077 1.1077 1.0988 1.1077 1.1077 1.1006 1.1018 1.0995 1.0995 1.0994 1.1057 1.0994 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 6 8 7 8 2 2 7 1 1 4 3 3 5 2 2 10 3 3 9 1 1 1 16 16 17 1 1 1 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 4 4 5 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 12 12 9 10 15 15 7 8 8 4 6 6 5 6 6 10 13 13 9 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 28 28 119.5404 123.2784 117.1812 118.6901 118.4638 118.7295 116.1346 122.2115 120.8204 116.9681 115.7737 125.3847 118.8416 117.8846 119.6955 122.4199 120.9751 118.362 120.6629 121.3552 117.8304 120.8145 110.4935 110.4941 111.218 106.6769 108.9157 108.9154 110.8729 110.8728 111.0458 107.1481 108.3828 108.3837 111.9114 111.2542 111.2526 107.124 107.1239 107.9473 111.4339 111.6079 111.4322 107.0255 108.0818 107.0247 126.9064 115.8412 117.2525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 9 9 6 6 10 10 8 8 15 15 7 7 15 15 8 8 2 2 8 8 2 2 7 7 2 2 13 13 2 2 2 10 10 10 3 3 3 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 9 9 8 8 10 10 7 7 15 15 8 8 15 15 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 4 6 4 6 16 17 18 16 17 18 19 20 21 19 20 21 7 8 10 13 5 6 9 14 1 6 5 28 3 6 4 28 1 4 1 4 3 5 3 5 3 14 3 14 22 23 24 22 23 24 25 26 27 25 26 27 -0.002 179.9975 179.9986 -0.0019 58.9254 -58.8989 -179.9868 -121.0752 121.1005 0.0126 59.4495 -59.4399 -179.9957 -120.55 120.5607 0.0049 -179.9997 -0.0001 -0.0002 179.9987 -179.9999 -0.0005 0.0002 -179.9986 179.9998 0.0003 -0.0003 179.9997 179.9999 0.0005 -0.0001 180.0 0.0002 179.9997 -179.9994 0.0001 0.0005 179.9999 -179.9999 -0.0005 0.0002 179.999 -179.9988 0.0 0.0184 119.8189 -119.7808 -179.9826 -60.1821 60.2181 -119.6052 -0.0129 119.5771 60.396 179.9882 -60.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6297 LenP2D= 21275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.08D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00586 0.00679 0.00865 0.00886 0.01024 0.01285 0.01331 0.01443 0.01529 0.01652 0.01717 0.01873 0.01878 0.02136 0.02159 0.02241 0.02277 0.07148 0.07205 0.07276 0.07280 0.07379 0.07394 0.07453 0.07460 0.14285 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16517 0.21809 0.23696 0.24799 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25443 0.31602 0.32723 0.32813 0.32841 0.32849 0.33069 0.33208 0.33309 0.33346 0.33566 0.33595 0.33703 0.33737 0.33742 0.33746 0.33841 0.34322 0.34924 0.35204 0.37512 0.42759 0.45325 0.46896 0.49156 0.49819 0.51034 0.53812 0.57326 0.57972 0.66955 RFO step: Lambda=-2.07531241D-05 EMin= 5.86392389D-03 1 2 3 0.00183111 0.00000247 0.00000000 0.00000202 0.00000036 0.00000036 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 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 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 2.60036 2.80306 2.79404 2.61057 2.55222 2.62214 2.55014 2.60030 2.58352 2.61505 2.55494 2.76973 2.73859 2.74682 2.85592 2.85587 2.08506 2.08501 2.08127 2.08261 2.08259 2.08228 2.08122 2.09229 2.09230 2.09221 2.07919 2.09222 2.06905 2.04209 2.16994 2.07115 2.06846 2.06366 2.06493 1.99873 2.13846 2.10825 2.03647 2.01740 2.18975 2.07604 2.04015 2.09568 2.14736 2.10716 2.05673 2.11929 2.12315 2.04803 2.11201 1.93509 1.93550 1.89310 1.86400 1.91807 1.91820 1.94542 1.94565 1.88549 1.86490 1.91116 1.91111 1.91023 1.94608 1.94663 1.89927 1.89879 1.86136 1.94405 1.90334 1.94472 1.90397 1.86337 1.90349 2.24285 2.01047 2.02987 0.00299 -3.13781 -3.14069 0.00169 1.03121 -1.03645 3.13877 -2.10842 2.10711 -0.00086 1.04279 -1.03945 -3.13996 -2.10092 2.10003 -0.00049 3.13986 -0.00052 -0.00049 -3.14062 3.14126 -0.00068 -0.00032 3.14106 -3.14125 -0.00039 0.00135 -3.14052 3.14010 -0.00113 -0.00058 3.14130 -0.00072 -3.14151 3.13970 -0.00109 0.00114 -3.14082 -3.13930 0.00192 0.00095 -3.14042 3.14104 -0.00034 0.00329 2.10558 -2.09875 -3.13684 -1.03455 1.04431 -2.10924 -0.00694 2.09519 1.03214 3.13444 -1.04661 -0.00048 0.00007 0.00001 -0.00067 0.00066 -0.00044 0.00052 -0.00063 0.00027 0.00049 -0.00051 0.00015 -0.00005 -0.00129 -0.00031 -0.00039 0.00017 0.00018 -0.00013 0.00024 0.00024 -0.00013 -0.00025 -0.00032 -0.00031 -0.00032 -0.00006 -0.00031 0.00029 0.00043 -0.00003 -0.00040 -0.00001 -0.00002 -0.00001 0.00025 0.00008 -0.00002 -0.00006 0.00001 -0.00024 0.00024 0.00029 0.00002 -0.00031 0.00004 -0.00027 0.00022 -0.00001 -0.00023 0.00025 -0.00014 -0.00013 0.00031 0.00014 -0.00009 -0.00010 -0.00003 -0.00003 0.00037 0.00006 -0.00020 -0.00019 0.00023 -0.00002 -0.00003 -0.00015 -0.00016 0.00011 -0.00001 0.00024 -0.00005 -0.00015 0.00013 -0.00017 -0.00010 0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00007 0.00000 -0.00005 0.00006 0.00004 0.00000 -0.00009 0.00004 0.00000 -0.00009 0.00010 0.00016 -0.00002 -0.00031 0.00002 -0.00010 -0.00012 -0.00009 0.00002 0.00047 0.00008 0.00044 0.00012 -0.00067 -0.00036 -0.00026 0.00006 0.00006 0.00000 0.00003 0.00003 0.00007 -0.00003 -0.00021 -0.00021 -0.00021 0.00008 -0.00021 0.00034 -0.00042 0.00075 -0.00033 -0.00014 -0.00020 0.00029 0.00050 0.00030 -0.00017 -0.00013 -0.00095 0.00083 0.00011 0.00009 0.00019 -0.00028 0.00029 -0.00065 0.00035 0.00002 -0.00049 0.00046 -0.00035 -0.00035 0.00080 0.00013 -0.00013 -0.00012 -0.00026 -0.00026 0.00042 0.00010 -0.00001 0.00000 0.00016 -0.00030 -0.00030 0.00018 0.00017 0.00010 -0.00033 0.00023 -0.00033 0.00021 0.00004 0.00020 -0.00050 0.00021 0.00029 0.00005 0.00010 -0.00001 0.00003 -0.00028 0.00001 -0.00014 -0.00022 0.00007 -0.00008 -0.00006 0.00016 0.00005 -0.00012 0.00009 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00008 -0.00003 -0.00008 -0.00004 0.00006 0.00004 0.00007 0.00005 0.00005 0.00003 0.00004 0.00003 0.00017 0.00031 0.00004 0.00017 0.00031 0.00004 -0.00054 -0.00034 -0.00015 -0.00052 -0.00032 -0.00014 -0.00091 0.00013 0.00008 -0.00136 0.00167 -0.00124 0.00147 -0.00161 0.00055 0.00096 -0.00105 0.00027 -0.00004 -0.00378 -0.00042 -0.00072 0.00044 0.00048 -0.00037 0.00068 0.00069 -0.00046 -0.00084 -0.00077 -0.00073 -0.00077 -0.00036 -0.00073 0.00056 0.00172 -0.00047 -0.00125 -0.00002 0.00001 -0.00050 0.00064 0.00023 -0.00007 -0.00016 0.00070 -0.00162 0.00092 0.00104 -0.00010 -0.00093 0.00008 -0.00098 0.00091 0.00011 -0.00093 0.00082 -0.00066 -0.00059 0.00109 0.00095 -0.00037 -0.00044 0.00008 0.00008 0.00168 0.00045 -0.00125 -0.00114 0.00074 0.00025 0.00011 -0.00098 -0.00113 0.00094 0.00032 0.00069 -0.00006 -0.00090 0.00118 -0.00130 0.00003 0.00037 -0.00040 -0.00021 -0.00006 -0.00007 0.00008 -0.00079 -0.00116 -0.00095 -0.00092 -0.00130 -0.00109 0.00088 0.00020 0.00047 0.00103 0.00035 0.00062 0.00002 -0.00020 -0.00017 -0.00070 -0.00045 -0.00031 -0.00007 -0.00019 0.00046 0.00032 0.00014 -0.00007 0.00016 0.00001 -0.00031 -0.00010 -0.00093 -0.00078 -0.00072 -0.00057 0.00046 0.00061 0.00025 0.00040 0.00033 0.00046 0.00086 0.00099 0.00108 0.00050 0.00193 0.00055 -0.00003 0.00140 -0.00166 -0.00212 -0.00332 -0.00179 -0.00225 -0.00345 -0.00081 0.00029 0.00006 -0.00166 0.00169 -0.00134 0.00134 -0.00169 0.00057 0.00143 -0.00097 0.00072 0.00007 -0.00446 -0.00078 -0.00098 0.00050 0.00054 -0.00037 0.00072 0.00072 -0.00039 -0.00087 -0.00098 -0.00094 -0.00098 -0.00028 -0.00094 0.00090 0.00130 0.00028 -0.00158 -0.00016 -0.00019 -0.00020 0.00114 0.00053 -0.00024 -0.00029 -0.00024 -0.00079 0.00103 0.00112 0.00009 -0.00121 0.00037 -0.00163 0.00126 0.00014 -0.00142 0.00128 -0.00101 -0.00094 0.00189 0.00108 -0.00050 -0.00056 -0.00017 -0.00018 0.00211 0.00055 -0.00126 -0.00114 0.00090 -0.00006 -0.00018 -0.00080 -0.00096 0.00104 -0.00001 0.00092 -0.00039 -0.00069 0.00122 -0.00110 -0.00047 0.00058 -0.00011 -0.00016 0.00003 -0.00008 0.00011 -0.00107 -0.00116 -0.00110 -0.00115 -0.00124 -0.00117 0.00082 0.00036 0.00052 0.00090 0.00045 0.00060 -0.00002 -0.00023 -0.00020 -0.00071 -0.00048 -0.00035 -0.00008 -0.00019 0.00050 0.00032 0.00017 -0.00005 0.00012 -0.00002 -0.00033 -0.00010 -0.00101 -0.00081 -0.00080 -0.00060 0.00052 0.00066 0.00032 0.00045 0.00037 0.00049 0.00091 0.00102 0.00125 0.00081 0.00197 0.00072 0.00029 0.00145 -0.00220 -0.00246 -0.00348 -0.00231 -0.00257 -0.00358 2.59956 2.80335 2.79410 2.60891 2.55392 2.62080 2.55148 2.59861 2.58409 2.61647 2.55397 2.77045 2.73866 2.74237 2.85514 2.85489 2.08556 2.08555 2.08090 2.08333 2.08332 2.08189 2.08034 2.09132 2.09136 2.09123 2.07891 2.09128 2.06995 2.04339 2.17022 2.06957 2.06830 2.06347 2.06472 1.99987 2.13900 2.10802 2.03617 2.01716 2.18896 2.07707 2.04127 2.09577 2.14615 2.10753 2.05510 2.12055 2.12328 2.04661 2.11329 1.93408 1.93456 1.89499 1.86507 1.91757 1.91764 1.94525 1.94547 1.88759 1.86544 1.90990 1.90997 1.91113 1.94602 1.94645 1.89847 1.89783 1.86241 1.94404 1.90426 1.94432 1.90327 1.86459 1.90239 2.24238 2.01104 2.02976 0.00283 -3.13778 -3.14077 0.00180 1.03014 -1.03761 3.13767 -2.10956 2.10587 -0.00203 1.04361 -1.03908 -3.13944 -2.10002 2.10047 0.00012 3.13984 -0.00075 -0.00068 -3.14134 3.14078 -0.00103 -0.00040 3.14087 -3.14075 -0.00007 0.00153 -3.14057 3.14022 -0.00115 -0.00091 3.14120 -0.00173 3.14087 3.13889 -0.00169 0.00166 -3.14016 -3.13898 0.00238 0.00132 -3.13994 -3.14124 0.00068 0.00453 2.10638 -2.09679 -3.13611 -1.03426 1.04575 -2.11144 -0.00940 2.09171 1.02983 3.13187 -1.05020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001289 0.000226 0.008003 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181524e-05 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 1 1 1 2 2 3 3 4 4 5 5 6 6 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 7 11 12 6 9 8 10 7 15 8 15 7 8 10 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 1.3761 1.4833 1.4785 1.3815 1.3506 1.3876 1.3495 1.376 1.3671 1.3838 1.352 1.4657 1.4492 1.4536 1.5113 1.5113 1.1034 1.1033 1.1014 1.1021 1.1021 1.1019 1.1013 1.1072 1.1072 1.1071 1.1003 1.1072 1.0949 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003 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 7 7 11 6 8 7 8 2 2 7 1 1 4 3 3 5 2 2 10 3 3 9 1 1 1 16 16 17 1 1 1 19 19 20 9 9 9 22 22 23 10 10 10 25 25 26 4 4 5 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 12 12 9 10 15 15 7 8 8 4 6 6 5 6 6 10 13 13 9 14 14 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 28 28 117.0033 124.3283 118.6684 118.514 118.2392 118.3115 114.5189 122.525 120.794 116.681 115.5885 125.4633 118.9482 116.8919 120.0737 123.0344 120.7316 117.8422 121.4261 121.6475 117.3435 121.009 110.8724 110.8959 108.4668 106.7992 109.8975 109.9049 111.4646 111.4777 108.0304 106.8507 109.5016 109.4985 109.4483 111.5022 111.5337 108.8202 108.7929 106.6483 111.3856 109.0535 111.4241 109.0893 106.7633 109.0619 128.5059 115.1912 116.3028 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 11 11 12 12 7 7 7 12 12 12 7 7 7 11 11 11 9 9 6 6 10 10 8 8 15 15 7 7 15 15 8 8 2 2 8 8 2 2 7 7 2 2 13 13 2 2 2 10 10 10 3 3 3 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 6 6 9 9 8 8 10 10 7 7 15 15 8 8 15 15 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 4 6 4 6 16 17 18 16 17 18 19 20 21 19 20 21 7 8 10 13 5 6 9 14 1 6 5 28 3 6 4 28 1 4 1 4 3 5 3 5 3 14 3 14 22 23 24 22 23 24 25 26 27 25 26 0.1716 -179.7836 -179.9481 0.0968 59.084 -59.3841 179.8381 -120.8034 120.7285 -0.0492 59.7474 -59.5559 -179.9063 -120.3741 120.3226 -0.0278 179.9005 -0.0297 -0.0279 -179.9445 179.9809 -0.0391 -0.0184 179.9696 -179.9805 -0.0222 0.0775 -179.9387 179.9146 -0.0648 -0.0331 179.9832 -0.0415 180.0048 179.8914 -0.0624 0.0654 -179.9558 -179.8687 0.1101 0.0545 -179.933 -180.0319 -0.0194 0.1884 120.6406 -120.2497 -179.7276 -59.2754 59.8343 -120.8506 -0.3976 120.0455 59.1374 179.5904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 190.14049999999992 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989343 0.000000 4.957998 2.840661 0.000000 2.329780 3.725555 4.181025 0.000000 4.208316 3.724014 2.379940 2.431022 0.000000 2.513048 1.381094 2.454385 2.450234 2.472134 0.000000 1.366369 2.488982 3.761714 1.384233 2.846433 1.461443 0.000000 3.767386 2.453688 1.397948 2.783302 1.380231 1.440389 2.473821 0.000000 4.314897 1.328475 2.437240 4.780670 4.137998 2.331071 3.687432 2.757769 0.000000 5.163985 2.432369 1.328862 4.968441 3.587315 2.746098 4.204653 2.343264 1.465476 0.000000 1.483552 4.469418 6.223903 2.700067 5.032907 3.850831 2.463075 4.924113 5.791981 6.572427 0.000000 1.476527 2.784750 5.377503 3.724878 5.233135 3.023124 2.502221 4.454927 4.029482 5.209245 2.526326 0.000000 5.251597 2.423962 3.789984 6.125143 5.630120 3.696857 4.912636 4.249932 1.492361 2.570109 6.724396 4.567832 0.000000 6.631145 3.786355 2.416012 6.420023 4.794929 4.236485 5.695183 3.705311 2.570477 1.490565 8.054058 6.563774 2.990118 0.000000 3.583995 4.128124 3.592441 1.366804 1.350717 2.747419 2.367088 2.317726 4.887171 4.660911 4.064776 4.865968 6.349436 5.989366 0.000000 2.139732 4.939222 6.414402 2.662134 5.006345 4.174201 2.773718 5.079906 6.225143 6.881962 1.107659 3.269530 7.238475 8.361721 3.935000 0.000000 2.139739 4.939174 6.414200 2.661812 5.006042 4.174057 2.773551 5.079680 6.225078 6.881825 1.107658 3.269693 7.238467 8.361582 3.934657 1.777076 0.000000 2.142042 5.024416 7.088628 3.788710 6.077623 4.652822 3.380143 5.850832 6.348351 7.291904 1.098835 2.572027 7.090852 8.746525 5.155287 1.795406 1.795401 0.000000 2.138394 2.517993 5.169738 4.114702 5.315072 3.011573 2.836119 4.404686 3.629113 4.865391 3.270853 1.107737 4.043905 6.145229 5.119705 4.148694 3.747639 3.349593 0.000000 2.138393 2.517882 5.169621 4.114652 5.314978 3.011471 2.836057 4.404580 3.629003 4.865274 3.270920 1.107737 4.043827 6.145121 5.119633 3.747511 4.148819 3.349820 1.782626 0.000000 2.135081 3.861599 6.476683 4.461603 6.218221 4.102831 3.402774 5.523330 5.066638 6.292725 2.566186 1.100586 5.449826 7.621962 5.710718 3.347114 3.347413 2.133910 1.790901 1.790912 0.000000 4.935187 2.538859 4.595926 6.212225 6.141524 3.918739 4.890958 4.783788 2.160645 3.498357 6.351527 3.986936 1.101823 4.082410 6.662967 6.935828 6.935956 6.558497 3.449026 3.448812 4.727983 0.000000 5.960259 3.157303 4.137222 6.754739 6.107928 4.343819 5.587129 4.754117 2.150744 2.883604 7.421758 5.284758 1.099506 2.957787 6.902284 7.822143 8.021566 7.788005 4.915488 4.581662 6.140602 1.770970 0.000000 5.959875 3.157069 4.137358 6.754495 6.107887 4.343628 5.586845 4.754078 2.150726 2.883825 7.421339 5.284325 1.099509 2.958254 6.902143 8.021249 7.821712 7.787488 4.581226 4.915062 6.140150 1.770971 1.778445 0.000000 7.028520 4.139717 3.151235 6.984060 5.474663 4.744176 6.184939 4.354468 2.888667 2.151327 8.468333 6.835555 2.963015 1.099422 6.626586 8.718822 8.898214 9.101427 6.502020 6.253211 7.856353 4.026075 2.526711 3.090645 0.000000 7.256162 4.589261 2.522421 6.702607 4.755557 4.767418 6.182840 3.919362 3.498955 2.158276 8.616976 7.367451 4.085545 1.105685 6.053953 8.850422 8.850286 9.396136 6.992264 6.992097 8.450532 5.170569 4.024825 4.025372 1.772887 0.000000 7.028530 4.139804 3.151059 6.983936 5.474444 4.744139 6.184890 4.354318 2.888817 2.151310 8.468308 6.835663 2.963341 1.099427 6.626395 8.898324 8.718643 9.101397 6.253411 6.502082 7.856492 4.026529 3.090478 2.527492 1.779828 1.772882 0.000000 4.428328 5.232770 4.476486 2.098757 2.100316 3.851948 3.345769 3.317776 5.967604 5.638550 4.613971 5.800984 7.439113 6.892492 1.104698 4.334771 4.334393 5.709750 6.103491 6.103426 6.560150 7.767540 7.971463 7.971332 7.546536 6.834711 7.546311 0.000000 1.0248066 0.4724519 0.3260354 -9.99355 -9.97541 -9.96164 -9.96010 -9.95935 -9.95889 -9.93157 -9.93133 -9.90333 -9.89844 -0.92772 -0.90051 -0.87491 -0.84310 -0.79314 -0.74209 -0.68368 -0.67431 -0.66238 -0.63529 -0.59328 -0.57831 -0.54997 -0.49840 -0.49349 -0.48593 -0.45198 -0.43230 -0.41968 -0.41717 -0.39382 -0.39052 -0.38136 -0.37696 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22.33372 22.40449 22.48646 22.53635 22.56669 22.59487 22.60668 22.61594 22.66430 22.68875 31.49438 31.50988 31.54165 31.56353 31.59869 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 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 -14.05093 -14.01765 -14.00772 -13.99359 -13.98627 -9.99355 -9.97541 -9.96164 -9.96010 -9.95935 -9.95889 -9.93157 -9.93133 -9.90333 -9.89844 -0.92772 -0.90051 -0.87491 -0.84310 -0.79314 -0.74209 -0.68368 -0.67431 -0.66238 -0.63529 -0.59328 -0.57831 -0.54997 -0.49840 -0.49349 -0.48593 -0.45198 -0.43230 -0.41968 -0.41717 -0.39382 -0.39052 -0.38136 -0.37696 -0.37187 -0.36498 -0.36350 -0.35654 -0.34518 -0.34157 -0.33160 -0.31449 -0.26902 -0.25007 -0.24646 -0.23850 -0.20740 -0.19338 -0.18086 -0.09667 -0.06832 -0.03232 0.02039 0.06731 0.07269 0.08567 0.08845 0.10681 0.10747 0.11437 0.12298 0.12999 0.13824 0.14371 0.14622 0.15190 0.15898 0.17024 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15915 0.83111 0.81976 0.69638 0.96074 0.97778 1.14111 0.07980 0.08002 0.35759 1.15971 0.83025 0.88476 0.75250 0.99883 1.09905 0.84473 -0.06123 0.23726 0.24720 1.15980 0.83019 0.89425 0.76273 0.97184 1.10479 0.83837 -0.01113 0.17215 0.21667 1.15971 0.83036 0.88051 0.74693 1.14128 0.90481 0.89502 0.28812 -0.05997 0.28542 1.15977 0.83027 0.89133 0.74241 0.97639 1.07374 0.87651 -0.04731 0.23689 0.25132 1.17427 0.81400 0.75867 0.37168 0.89873 0.87986 0.83309 -0.02817 0.17425 0.22022 1.17438 0.81399 0.77200 0.30650 0.90162 0.85135 0.80051 0.10406 -0.07101 0.16404 1.17436 0.81406 0.77298 0.34164 0.87594 0.88965 0.80032 0.05245 0.20081 0.18662 1.17439 0.81404 0.76754 0.37745 0.87618 0.90744 0.78548 0.01883 0.02954 0.16583 1.17444 0.81401 0.77325 0.37072 0.92214 0.87315 0.75922 -0.07989 0.10817 0.17887 1.17427 0.81435 0.73734 0.68975 0.75613 0.96584 0.95677 0.08972 0.19550 0.22599 1.17427 0.81432 0.73711 0.69492 0.95377 0.79125 0.93641 0.16624 0.11780 0.21775 1.17415 0.81428 0.72566 0.71351 0.93502 0.89941 0.91907 0.21070 0.19134 0.20055 1.17415 0.81428 0.72552 0.71798 0.87679 0.95163 0.92530 0.14784 0.24450 0.19921 1.17447 0.81419 0.78245 0.48655 0.87720 0.90756 0.76930 0.21347 0.17494 0.20309 0.50651 0.23729 0.50650 0.23725 0.51407 0.27984 0.50727 0.24082 0.50727 0.24083 0.51433 0.27911 0.50753 0.24360 0.50923 0.25847 0.50923 0.25846 0.50873 0.26331 0.50388 0.22831 0.50872 0.26329 0.51157 0.24760 -0.2592 5.7035 1.8349 5.9970 -73.2667 -92.5378 -88.8077 1.1720 3.6846 -2.1606 11.6041 -7.6671 -3.9369 1.1720 3.6846 -2.1606 -0.8431 4.3656 40.7201 -30.6454 23.4476 21.8478 -0.7752 -8.1144 18.8972 -3.0323 -2625.4677 -1311.6830 -356.9571 -0.5230 -245.3266 93.1997 -176.4242 -258.2873 -175.4495 -646.5648 -533.2244 -278.3331 -68.6568 -69.1703 33.6406 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 0 190.14049999999992 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.007125 0.000000 4.972736 2.851809 0.000000 2.328640 3.724800 4.171151 0.000000 4.236913 3.739038 2.361641 2.449208 0.000000 2.526266 1.381456 2.457825 2.448263 2.490311 0.000000 1.376054 2.496787 3.762575 1.376020 2.865608 1.465680 0.000000 3.785670 2.461396 1.387576 2.783903 1.383824 1.449200 2.481109 0.000000 4.354365 1.350579 2.447919 4.795412 4.152392 2.348152 3.713310 2.768720 0.000000 5.186116 2.437887 1.349474 4.972061 3.592245 2.753072 4.215462 2.349129 1.453557 0.000000 1.483316 4.481653 6.201252 2.645081 5.008090 3.838822 2.438700 4.902052 5.823659 6.572781 0.000000 1.478541 2.834672 5.427097 3.731636 5.281353 3.060334 2.524740 4.499289 4.103536 5.263993 2.547663 0.000000 5.297198 2.452471 3.826999 6.152524 5.663551 3.725538 4.948986 4.279966 1.511289 2.586035 6.776091 4.643469 0.000000 6.676669 3.817418 2.445096 6.440433 4.805041 4.264302 5.726485 3.724150 2.580719 1.511263 8.078138 6.645745 3.020107 0.000000 3.582498 4.115903 3.564685 1.367140 1.352015 2.734963 2.355184 2.301255 4.883944 4.650356 4.009479 4.875726 6.362656 5.991255 0.000000 2.140998 4.937074 6.370518 2.600758 4.963831 4.149217 2.742863 5.040307 6.238716 6.862849 1.103366 3.286596 7.273350 8.363281 3.868440 0.000000 2.141271 4.940875 6.376813 2.602639 4.968302 4.153133 2.745286 5.045429 6.243755 6.869152 1.103339 3.286369 7.278342 8.370474 3.871387 1.771572 0.000000 2.109068 5.024539 7.063850 3.733933 6.052375 4.630763 3.345545 5.824916 6.372219 7.286518 1.101360 2.554018 7.133028 8.767746 5.100751 1.804875 1.804934 0.000000 2.143168 2.583972 5.244691 4.134575 5.383266 3.065609 2.869301 4.470464 3.720649 4.941967 3.289609 1.102072 4.130582 6.249280 5.145844 4.161799 3.766186 3.329947 0.000000 2.143321 2.578554 5.239093 4.134604 5.380983 3.062189 2.868327 4.466657 3.713996 4.935182 3.289424 1.102061 4.123137 6.241557 5.145167 3.766242 4.161716 3.329030 1.770098 0.000000 2.099714 3.924618 6.521191 4.421319 6.235198 4.127471 3.392300 5.550367 5.164024 6.359244 2.543888 1.101895 5.569515 7.723922 5.678384 3.322042 3.321149 2.073904 1.799869 1.799825 0.000000 4.929365 2.513588 4.593439 6.186334 6.129768 3.893916 4.874109 4.766884 2.145994 3.484370 6.364616 4.014757 1.101332 4.104139 6.625379 6.932801 6.937746 6.564915 3.483827 3.474902 4.817849 0.000000 6.020365 3.198917 4.182899 6.795536 6.150441 4.385681 5.637206 4.794553 2.176353 2.906824 7.486912 5.374722 1.107193 2.984300 6.927564 7.870942 8.073204 7.844580 5.011345 4.680170 6.276028 1.795983 0.000000 6.018503 3.196995 4.186275 6.795043 6.151612 4.384912 5.636031 4.795738 2.176750 2.911010 7.486238 5.371517 1.107199 2.991914 6.927852 8.068009 7.875599 7.844010 4.682973 5.000803 6.273338 1.795681 1.776003 0.000000 7.077700 4.171406 3.192551 7.013939 5.499992 4.777635 6.222842 4.384654 2.897078 2.174839 8.501291 6.917549 2.978512 1.107148 6.641284 8.731529 8.916358 9.129320 6.600285 6.350424 7.963853 4.042282 2.537316 3.102781 0.000000 7.249298 4.577618 2.495354 6.665775 4.704993 4.743869 6.159105 3.881897 3.476412 2.140120 8.578408 7.403128 4.102501 1.100258 5.998921 8.786289 8.795418 9.358159 7.055890 7.046511 8.499164 5.173820 4.046460 4.057205 1.798086 0.000000 7.082534 4.176445 3.188276 7.013722 5.494930 4.779119 6.224952 4.381964 2.903204 2.175326 8.506662 6.924844 2.990394 1.107155 6.637969 8.914413 8.742535 9.136708 6.364996 6.600668 7.972495 4.055887 3.107945 2.556589 1.777258 1.797787 0.000000 4.412216 5.210708 4.438978 2.083776 2.082939 3.829601 3.320944 3.291698 5.954394 5.619460 4.538565 5.794362 7.442759 6.884046 1.094894 4.248969 4.250798 5.637609 6.113501 6.113656 6.504255 7.720191 7.987207 7.987523 7.552405 6.770066 7.547788 0.000000 1.0222284 0.4679945 0.3236318 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6290 LenP2D= 21239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -661.509387330145 -661.589162354527 -0.079775024382 -661.665516148462 -0.076353793935 -661.169107656492 0.496408491970 -661.679645427811 -0.510537771319 -661.733043585955 -0.053398158143 -661.734572145414 -0.001528559460 -661.734889527856 -0.000317382442 -661.734895509746 -0.000005981890 -661.734897571838 -0.000002062092 -661.734890490214 0.000007081624 -661.734890561614 -0.000000071400 -661.734890533170 0.000000028444 -661.734890755086 -0.000000221916 -661.734890764814 -0.000000009728 -661.734890765135 -0.000000000321 -661.734890765205 -0.000000000070 -661.734890765232 -0.000000000027 -661.734890765 18 6.588011107367e+02 -3.484761062401e+03 1.191728351338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01959728e-01 2.24391665e+00 7.21900288e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008311831 0.014442103 0.002959327 -0.013678550 0.001057556 -0.002565794 -0.014466130 -0.015549275 -0.008241331 -0.003012430 0.004170572 0.000755250 0.005154753 -0.007650958 -0.001449118 -0.002208903 0.002138980 0.000235380 -0.003208859 -0.012873098 -0.004950218 0.000908868 -0.001579779 -0.000296909 0.013580974 -0.008771869 -0.000042170 -0.004662705 0.013570832 0.003512588 -0.001269028 -0.011912329 -0.004203290 0.008219287 0.003894905 0.003039462 0.001228245 0.010183379 0.003664734 0.012211394 -0.007712314 0.000061387 0.000914406 0.004364652 0.001626965 0.001075699 0.000864697 -0.001582862 0.000276735 -0.000328571 0.002052286 0.003951170 0.002801344 0.001789946 -0.001545105 -0.001016137 0.003245180 -0.000092410 0.001243845 -0.003523664 -0.004034905 -0.003218951 -0.001918017 -0.003108173 -0.002325231 -0.001431044 0.004392465 -0.001055455 0.003085525 0.005289100 0.000430377 -0.001242070 0.001624618 0.003476935 0.004076797 -0.005364269 0.001479475 -0.000639091 0.002613061 0.004899435 -0.000415279 0.003522522 0.004974879 0.002396028 0.015549275 0.005687832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -661.738104167753 -661.738349812535 -0.000245644782 -661.738265648912 0.000084163623 -661.738368163034 -0.000102514123 -661.738372272170 -0.000004109136 -661.738373889529 -0.000001617359 -661.738373682015 0.000000207514 -661.738374039215 -0.000000357200 -661.738374178645 -0.000000139430 -661.738374195080 -0.000000016434 -661.738374196159 -0.000000001080 -661.738374196199 -0.000000000040 -661.738374196214 -0.000000000015 -661.738374196 13 6.586490626300e+02 -3.478729615461e+03 1.188793177592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -14.050729 -14.021127 -14.009396 -13.995123 -13.988676 -9.994004 -9.975748 -9.963436 -9.962766 -9.961816 -9.957999 -9.933287 -9.930114 -9.906538 -9.900682 -0.926634 -0.898648 -0.873790 -0.839974 -0.795126 -0.740133 -0.680743 -0.673107 -0.663032 -0.632683 -0.592085 -0.580881 -0.549432 -0.497558 -0.492193 -0.485559 -0.452292 -0.431214 -0.417184 -0.413953 -0.392083 -0.388004 -0.380683 -0.372305 -0.369701 -0.364940 -0.361870 -0.359068 -0.348014 -0.347075 -0.331071 -0.314957 -0.267368 -0.250199 -0.249236 -0.240597 -0.210030 -0.194695 -0.185031 -0.100516 -0.068776 -0.033972 0.018344 0.063555 0.072269 0.086666 0.090912 0.104681 0.105754 0.114983 0.122756 0.125324 0.136550 0.140270 0.148714 0.156046 0.159593 0.171289 0.177032 0.186141 0.187730 0.201032 0.206639 0.208348 0.217028 0.217352 0.237559 0.240506 0.243519 0.261884 0.265457 0.272440 0.277017 0.282452 0.292781 0.294163 0.296868 0.301334 0.321315 0.323499 0.332142 0.339135 0.346081 0.357541 0.359338 0.368717 0.389316 0.391645 0.399058 0.403356 0.418060 0.436759 0.445804 0.451701 0.466208 0.482651 0.502916 0.503739 0.520798 0.560736 0.567633 0.575395 0.593588 0.601381 0.623162 0.657696 0.669233 0.696980 0.698587 0.705821 0.726038 0.740404 0.760221 0.794668 0.812737 0.832149 0.845088 0.860722 0.873971 0.907151 0.910460 0.942497 0.967771 0.991127 1.014026 1.032798 1.048746 1.058373 1.065269 1.088128 1.110624 1.118449 1.136044 1.137095 1.154688 1.178340 1.194695 1.228008 1.263675 1.288657 1.339408 1.352873 1.442582 1.464533 1.525483 1.586134 22.332321 22.399842 22.488054 22.537548 22.567187 22.592461 22.606404 22.609463 22.658914 22.683776 31.494686 31.507277 31.539600 31.560379 31.596568 22.046873 22.044884 22.044930 22.045255 22.045197 15.955690 15.954529 15.955733 15.953595 15.955239 15.955435 15.957312 15.957496 15.955319 15.955155 1.772589 1.854629 1.897856 2.067476 2.085959 1.657996 1.599453 1.536950 1.501674 1.635688 1.729612 1.622575 1.717676 1.429006 1.712669 1.482057 1.568038 1.026690 1.374640 0.987044 1.416970 1.400198 1.059365 1.015713 1.304380 1.005883 1.259205 1.245624 1.185219 1.355920 1.260572 1.373908 1.512598 1.353106 1.953409 1.966955 1.962196 1.732534 1.917859 1.854124 1.642895 1.872756 1.989215 1.525664 1.148617 1.111658 1.358736 2.098092 1.109705 1.046566 1.399654 1.546258 0.960596 0.868036 1.211796 1.500974 1.233813 1.588093 1.510244 1.613847 1.301154 1.310149 1.278591 2.227162 1.369507 1.384015 1.556644 1.531110 1.158739 1.327453 1.708538 2.011677 1.575670 2.002753 2.199237 2.366080 1.666607 1.239423 1.507847 1.032467 2.303630 1.394310 2.210526 1.370828 1.256570 2.500848 2.288215 1.345207 2.123302 2.225418 2.697205 1.454592 2.094176 2.826457 2.487116 2.474903 1.550629 2.888285 2.733163 3.393133 2.112717 2.491758 2.127481 3.128613 2.192230 1.956928 2.176787 2.032538 2.141533 2.188374 2.160192 2.481793 2.089033 2.440854 2.493210 2.650948 3.078443 2.861495 2.436888 2.641498 3.017968 2.510332 2.896794 2.518410 2.678359 2.757648 2.728297 2.776574 2.515962 2.821136 2.694748 2.564584 2.552319 2.770965 2.740707 2.785415 2.717377 2.651774 2.636690 3.075066 2.645034 3.977340 4.000560 3.859707 4.139263 4.348292 57.413280 57.422221 57.398608 57.391911 57.394953 57.404792 57.391919 57.408297 57.377298 57.385803 80.069291 80.069108 80.072134 80.070008 80.068506 6.586490626300D+02 PT736.400S Thu Feb 8 16:13:03 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 N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.103438 0.006940 0.060342 -0.072177 0.008676 -0.096606 0.182553 -0.108831 0.083284 0.105912 -0.605653 -0.603841 -0.783699 -0.777206 -0.403232 0.256205 0.256248 0.206093 0.251911 0.251909 0.206556 0.248865 0.232294 0.232310 0.227961 0.267810 0.227986 0.240833 0.00000 -9.99400 -9.97575 -9.96344 -9.96277 -9.96182 -9.95800 -9.93329 -9.93011 -9.90654 -9.90068 -0.92663 -0.89865 -0.87379 -0.83997 -0.79513 -0.74013 -0.68074 -0.67311 -0.66303 -0.63268 -0.59209 -0.58088 -0.54943 -0.49756 -0.49219 -0.48556 -0.45229 -0.43121 -0.41718 -0.41395 -0.39208 -0.38800 -0.38068 -0.37231 -0.36970 -0.36494 -0.36187 -0.35907 -0.34801 -0.34708 -0.33107 -0.31496 -0.26737 -0.25020 -0.24924 -0.24060 -0.21003 -0.19470 -0.18503 -0.10052 -0.06878 -0.03397 0.01834 0.06355 0.07227 0.08667 0.09091 0.10468 0.10575 0.11498 0.12276 0.12532 0.13655 0.14027 0.14871 0.15605 0.15959 0.17129 0.17703 0.18614 0.18773 0.20103 0.20664 0.20835 0.21703 0.21735 0.23756 0.24051 0.24352 0.26188 0.26546 0.27244 0.27702 0.28245 0.29278 0.29416 0.29687 0.30133 0.32132 0.32350 0.33214 0.33914 0.34608 0.35754 0.35934 0.36872 0.38932 0.39165 0.39906 0.40336 0.41806 0.43676 0.44580 0.45170 0.46621 0.48265 0.50292 0.50374 0.52080 0.56074 0.56763 0.57539 0.59359 0.60138 0.62316 0.65770 0.66923 0.69698 0.69859 0.70582 0.72604 0.74040 0.76022 0.79467 0.81274 0.83215 0.84509 0.86072 0.87397 0.90715 0.91046 0.94250 0.96777 0.99113 1.01403 1.03280 1.04875 1.05837 1.06527 1.08813 1.11062 1.11845 1.13604 1.13710 1.15469 1.17834 1.19469 1.22801 1.26368 1.28866 1.33941 1.35287 1.44258 1.46453 1.52548 1.58613 22.33232 22.39984 22.48805 22.53755 22.56719 22.59246 22.60640 22.60946 22.65891 22.68378 31.49469 31.50728 31.53960 31.56038 31.59657 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 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 -14.05073 -14.02113 -14.00940 -13.99512 -13.98868 -9.99400 -9.97575 -9.96344 -9.96277 -9.96182 -9.95800 -9.93329 -9.93011 -9.90654 -9.90068 -0.92663 -0.89865 -0.87379 -0.83997 -0.79513 -0.74013 -0.68074 -0.67311 -0.66303 -0.63268 -0.59209 -0.58088 -0.54943 -0.49756 -0.49219 -0.48556 -0.45229 -0.43121 -0.41718 -0.41395 -0.39208 -0.38800 -0.38068 -0.37231 -0.36970 -0.36494 -0.36187 -0.35907 -0.34801 -0.34708 -0.33107 -0.31496 -0.26737 -0.25020 -0.24924 -0.24060 -0.21003 -0.19470 -0.18503 -0.10052 -0.06878 -0.03397 0.01834 0.06355 0.07227 0.08667 0.09091 0.10468 0.10575 0.11498 0.12276 0.12532 0.13655 0.14027 0.14871 0.15605 0.15959 0.17129 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15917 0.83110 0.81993 0.70001 0.95850 0.97460 1.13948 0.08727 0.08926 0.35974 1.15975 0.83024 0.88498 0.76890 0.98782 1.09692 0.84158 -0.05089 0.24307 0.25084 1.15983 0.83017 0.89543 0.76947 0.97111 1.09829 0.83621 -0.01059 0.18079 0.22057 1.15971 0.83035 0.88147 0.74634 1.13855 0.90749 0.89767 0.28296 -0.06114 0.28504 1.15982 0.83020 0.89561 0.75103 0.97127 1.06693 0.87591 -0.04377 0.23314 0.25090 1.17429 0.81400 0.75905 0.37751 0.89727 0.87708 0.82909 -0.02782 0.17189 0.21847 1.17439 0.81399 0.77252 0.30644 0.89962 0.85142 0.79895 0.09942 -0.07185 0.16414 1.17437 0.81405 0.77433 0.34380 0.87761 0.88868 0.79879 0.04735 0.20008 0.18762 1.17442 0.81405 0.76682 0.38397 0.86583 0.90492 0.78325 0.01160 0.02744 0.16969 1.17447 0.81402 0.77175 0.38392 0.91541 0.86900 0.75588 -0.07134 0.10149 0.18142 1.17428 0.81433 0.73876 0.68678 0.75496 0.96520 0.95820 0.08993 0.19149 0.22475 1.17427 0.81432 0.73851 0.69134 0.95848 0.78381 0.94012 0.16451 0.11287 0.21575 1.17418 0.81429 0.72503 0.72058 0.93158 0.89236 0.91399 0.20918 0.19008 0.20229 1.17418 0.81429 0.72535 0.72328 0.86697 0.95138 0.92076 0.14898 0.24029 0.20017 1.17447 0.81418 0.78351 0.47988 0.88119 0.90937 0.76822 0.21516 0.18170 0.20452 0.50795 0.23421 0.50796 0.23411 0.51429 0.28705 0.50935 0.23752 0.50931 0.23738 0.51400 0.28579 0.50743 0.24601 0.50631 0.26291 0.50627 0.26265 0.50595 0.26839 0.50568 0.22816 0.50587 0.26779 0.51642 0.23963 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 N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.119064 -0.013193 0.048737 -0.068430 0.008965 -0.090832 0.190957 -0.106668 0.098011 0.103983 -0.598675 -0.593984 -0.773577 -0.765652 -0.412200 0.257848 0.257934 0.198662 0.253135 0.253319 0.200204 0.246566 0.230786 0.231080 0.225655 0.266153 0.226337 0.243942 0.00000 -1.14729272e-01 2.21365408e+00 7.12335514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2916 5.6265 1.8106 5.9179 -73.3818 -92.7595 -88.9919 1.3316 3.7442 -2.1132 11.6626 -7.7151 -3.9475 1.3316 3.7442 -2.1132 -0.5696 3.1671 40.2216 -30.2048 22.5123 22.0498 -1.2662 -8.4973 19.1341 -2.8277 -2664.5415 -1320.6396 -358.4443 14.5683 -245.4899 92.8795 -178.8556 -260.7130 -175.5310 -652.9724 -538.1218 -280.3258 -65.8318 -71.3124 34.8574 0 -661.7383742 8.137E-9 4.511E-4 8.6708559,-5.7359895,-2.9348664,0.9899891,2.7836926,-1.5711428 C01 [X(C10H13N5)] -0.1147293 2.2136541 0.7123355 @ 0.000605565 -0.000955719 -0.000163194 -0.000944051 -0.000353206 -0.000333150 -0.000594622 -0.000323112 -0.000256649 0.000115846 0.000815831 0.000287790 -0.000993372 -0.000034165 -0.000221888 0.000384681 0.000661457 0.000305749 -0.000570881 -0.000344422 -0.000233873 0.000999979 0.000187482 0.000282498 0.001564321 -0.001203019 -0.000023857 -0.000010003 0.001773368 0.000556215 -0.000055738 0.000624355 0.000197254 -0.000585189 -0.000199639 -0.000187642 -0.000055622 -0.000155856 -0.000050960 -0.000319095 0.000256680 0.000100607 0.000679297 -0.000204312 0.000073086 -0.000023606 -0.000077112 0.000189075 0.000046763 0.000060160 -0.000205077 -0.000108153 -0.000192041 -0.000085401 0.000078427 0.000172549 -0.000199276 -0.000007152 0.000009222 0.000268561 0.000267115 0.000120295 0.000091215 0.000304014 -0.000081736 0.000032019 -0.000262098 0.000113799 -0.000207338 -0.000337569 0.000017009 0.000100942 -0.000090061 -0.000202934 -0.000272424 0.000173366 0.000101659 0.000061696 -0.000161245 -0.000335960 -0.000002444 -0.000100916 -0.000250633 -0.000103531 190.14049999999992 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251774 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9650.inp" -scrdir="/scratch/" chk=000251774-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251774 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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| 0.001887 0.000462 0.020354 0.005177 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.764683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.5489893552 176 412 176 54 54 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 28 28 28 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 0 190.14049999999992 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.007125 0.000000 4.972737 2.851810 0.000000 2.328640 3.724800 4.171152 0.000000 4.236913 3.739037 2.361642 2.449208 0.000000 2.526266 1.381456 2.457825 2.448263 2.490311 0.000000 1.376054 2.496787 3.762576 1.376021 2.865608 1.465679 0.000000 3.785670 2.461396 1.387577 2.783904 1.383824 1.449200 2.481109 0.000000 4.354365 1.350579 2.447919 4.795412 4.152392 2.348151 3.713309 2.768719 0.000000 5.186116 2.437887 1.349474 4.972061 3.592245 2.753072 4.215462 2.349129 1.453556 0.000000 1.483316 4.481653 6.201252 2.645080 5.008090 3.838822 2.438700 4.902051 5.823658 6.572780 0.000000 1.478540 2.834672 5.427097 3.731636 5.281353 3.060333 2.524739 4.499288 4.103536 5.263993 2.547662 0.000000 5.297199 2.452471 3.826998 6.152524 5.663551 3.725539 4.948986 4.279966 1.511289 2.586034 6.776091 4.643470 0.000000 6.676670 3.817419 2.445096 6.440434 4.805041 4.264303 5.726485 3.724151 2.580720 1.511263 8.078139 6.645746 3.020107 0.000000 3.582498 4.115903 3.564686 1.367140 1.352015 2.734964 2.355185 2.301255 4.883944 4.650357 4.009479 4.875726 6.362656 5.991256 0.000000 2.140999 4.937074 6.370519 2.600758 4.963831 4.149217 2.742864 5.040307 6.238716 6.862849 1.103366 3.286596 7.273350 8.363282 3.868440 0.000000 2.141271 4.940875 6.376814 2.602638 4.968301 4.153133 2.745286 5.045429 6.243755 6.869152 1.103339 3.286368 7.278342 8.370474 3.871387 1.771572 0.000000 2.109067 5.024538 7.063850 3.733933 6.052374 4.630762 3.345544 5.824915 6.372218 7.286517 1.101360 2.554018 7.133028 8.767746 5.100750 1.804874 1.804934 0.000000 2.143167 2.583972 5.244691 4.134575 5.383265 3.065609 2.869300 4.470464 3.720649 4.941967 3.289609 1.102072 4.130583 6.249281 5.145844 4.161799 3.766186 3.329947 0.000000 2.143321 2.578553 5.239093 4.134604 5.380983 3.062188 2.868326 4.466657 3.713995 4.935181 3.289424 1.102061 4.123137 6.241557 5.145167 3.766243 4.161716 3.329030 1.770098 0.000000 2.099714 3.924618 6.521192 4.421320 6.235198 4.127471 3.392299 5.550367 5.164024 6.359244 2.543888 1.101895 5.569516 7.723923 5.678385 3.322042 3.321149 2.073904 1.799869 1.799826 0.000000 4.929365 2.513588 4.593439 6.186334 6.129768 3.893916 4.874109 4.766883 2.145994 3.484370 6.364616 4.014758 1.101332 4.104139 6.625379 6.932801 6.937746 6.564915 3.483827 3.474902 4.817849 0.000000 6.020365 3.198917 4.182899 6.795536 6.150441 4.385681 5.637205 4.794552 2.176353 2.906824 7.486911 5.374722 1.107193 2.984300 6.927564 7.870942 8.073204 7.844580 5.011345 4.680169 6.276028 1.795983 0.000000 6.018504 3.196996 4.186274 6.795043 6.151612 4.384913 5.636031 4.795738 2.176751 2.911010 7.486238 5.371518 1.107198 2.991914 6.927852 8.068010 7.875599 7.844010 4.682974 5.000803 6.273339 1.795681 1.776004 0.000000 7.077701 4.171406 3.192550 7.013939 5.499992 4.777635 6.222842 4.384654 2.897079 2.174839 8.501291 6.917549 2.978512 1.107148 6.641284 8.731529 8.916358 9.129319 6.600286 6.350423 7.963853 4.042282 2.537316 3.102781 0.000000 7.249298 4.577618 2.495354 6.665775 4.704993 4.743869 6.159105 3.881898 3.476412 2.140121 8.578407 7.403128 4.102500 1.100258 5.998921 8.786290 8.795418 9.358159 7.055890 7.046511 8.499165 5.173819 4.046460 4.057205 1.798086 0.000000 7.082535 4.176446 3.188276 7.013723 5.494930 4.779120 6.224953 4.381965 2.903205 2.175326 8.506662 6.924844 2.990394 1.107156 6.637969 8.914413 8.742535 9.136708 6.364997 6.600668 7.972496 4.055887 3.107946 2.556589 1.777258 1.797786 0.000000 4.412217 5.210708 4.438979 2.083777 2.082939 3.829601 3.320945 3.291699 5.954394 5.619461 4.538565 5.794362 7.442760 6.884046 1.094894 4.248969 4.250798 5.637609 6.113501 6.113657 6.504256 7.720191 7.987207 7.987523 7.552405 6.770066 7.547788 0.000000 C10H13N5 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 0 190.14049999999992 AuxInfo=1/0/N:13,14,11,12,15,9,10,6,8,7,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NN2N2N2N2C3C3C3C3C3CCCCC3HHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s3s5s6;s2;s3s9;s1;s1;s9;s10;s4s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0222285 0.4679945 0.3236318 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= 6786 NPrTT= 34807 LenC2= 6290 LenP2D= 21239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -661.517308419764 -661.595015415554 -0.077706995789 -661.663987696679 -0.068972281126 -661.190257913606 0.473729783074 -661.687424326802 -0.497166413196 -661.735434514848 -0.048010188046 -661.737956603639 -0.002522088791 -661.738355005840 -0.000398402201 -661.738361492948 -0.000006487108 -661.738363541557 -0.000002048609 -661.738382541293 -0.000018999736 -661.738382675787 -0.000000134494 -661.738382595550 0.000000080237 -661.738382852761 -0.000000257211 -661.738382864388 -0.000000011627 -661.738382864822 -0.000000000434 -661.738382864947 -0.000000000124 -661.738382864954 -0.000000000008 -661.738382865 18 6.586490135698e+02 -3.478729652538e+03 1.188793266748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094545. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 6.20D+02 1.62D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 2.17D+02 2.44D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 1.18D+00 1.07D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 4.74D-04 2.10D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 1.04D-07 3.74D-05. 11 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 1.19D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.47D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.017 4.727 163.818 0.008 0.009 74.162 433.042 -6.962 358.245 -0.022 0.039 120.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.300S Thu Feb 8 16:19:05 2018 -14.05073 -14.02112 -14.00939 -13.99513 -13.98868 -9.99400 -9.97575 -9.96344 -9.96277 -9.96181 -9.95800 -9.93328 -9.93012 -9.90653 -9.90069 -0.92663 -0.89865 -0.87379 -0.83997 -0.79513 -0.74013 -0.68075 -0.67310 -0.66303 -0.63268 -0.59208 -0.58088 -0.54943 -0.49756 -0.49219 -0.48556 -0.45229 -0.43121 -0.41718 -0.41395 -0.39208 -0.38800 -0.38068 -0.37230 -0.36970 -0.36494 -0.36187 -0.35907 -0.34802 -0.34707 -0.33107 -0.31495 -0.26737 -0.25020 -0.24923 -0.24060 -0.21003 -0.19469 -0.18503 -0.10052 -0.06877 -0.03398 0.01835 0.06355 0.07227 0.08667 0.09091 0.10468 0.10576 0.11500 0.12275 0.12531 0.13655 0.14027 0.14871 0.15605 0.15961 0.17129 0.17703 0.18614 0.18773 0.20103 0.20665 0.20835 0.21703 0.21736 0.23757 0.24051 0.24354 0.26194 0.26547 0.27245 0.27703 0.28245 0.29278 0.29417 0.29686 0.30136 0.32131 0.32350 0.33215 0.33915 0.34609 0.35756 0.35935 0.36871 0.38933 0.39167 0.39905 0.40337 0.41806 0.43670 0.44580 0.45171 0.46622 0.48264 0.50294 0.50375 0.52080 0.56073 0.56763 0.57540 0.59358 0.60140 0.62315 0.65771 0.66922 0.69700 0.69858 0.70585 0.72606 0.74036 0.76017 0.79468 0.81275 0.83216 0.84508 0.86075 0.87394 0.90716 0.91046 0.94255 0.96778 0.99113 1.01405 1.03278 1.04875 1.05837 1.06527 1.08810 1.11062 1.11845 1.13605 1.13713 1.15468 1.17835 1.19470 1.22799 1.26368 1.28866 1.33942 1.35288 1.44263 1.46452 1.52548 1.58612 22.33232 22.39984 22.48805 22.53755 22.56718 22.59246 22.60641 22.60946 22.65892 22.68378 31.49468 31.50728 31.53960 31.56038 31.59657 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 N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.119065 -0.013210 0.048690 -0.068520 0.008966 -0.090827 0.190989 -0.106657 0.098220 0.103826 -0.598744 -0.593914 -0.773565 -0.765657 -0.412171 0.257874 0.257938 0.198695 0.253110 0.253301 0.200172 0.246562 0.230774 0.231067 0.225686 0.266152 0.226360 0.243949 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 N N N N N C C C C C C C C C C -0.119065 -0.013210 0.048690 -0.068520 0.008966 -0.090827 0.190989 -0.106657 0.098220 0.103826 0.115763 0.112669 -0.065162 -0.047460 -0.168222 0.00000 6.91783802e-02 -2.32715056e+00 2.27851781e-03 2.21017294e+02 4.72730939e+00 1.63817880e+02 8.38904948e-03 8.73831899e-03 7.41618232e+01 -50.3289 -6.1234 -0.0009 -0.0007 -0.0002 8.2445 12.8346 42.8184 64.7335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.1228 42.6598 64.7240 94.2906 97.3183 137.0336 145.3034 170.9883 175.4304 255.6232 273.4151 287.3679 297.7922 346.3007 359.3585 391.4365 453.5857 471.6379 509.6558 543.8249 547.5001 581.3179 641.5026 641.8336 682.2710 714.0454 770.9813 823.6570 832.1304 902.3414 948.3373 984.8323 1011.0497 1020.0396 1047.8610 1051.7479 1055.6551 1095.5624 1119.2247 1137.3691 1157.8675 1188.5468 1217.0866 1263.3310 1281.7688 1328.1787 1348.1895 1381.4248 1388.3759 1396.7089 1410.8403 1423.9810 1433.9567 1441.2232 1443.3380 1448.8529 1457.7417 1461.0474 1461.3677 1470.2174 1471.6511 1483.4591 1486.4053 1535.9316 1545.1978 2973.9620 2975.8089 2996.7816 3004.6761 3047.1197 3049.8858 3082.6304 3093.1140 3108.4184 3109.4297 3120.5741 3122.0651 3152.3876 1.7014 1.8835 1.5236 1.3248 1.2071 3.9687 1.9319 3.5883 1.2777 3.5526 5.1803 2.4907 3.3793 4.0012 3.8748 3.9872 6.8280 5.0530 5.2814 3.9815 4.0397 5.1769 5.4467 6.0389 7.9896 5.5408 4.5538 6.9409 10.9853 4.4034 1.4642 1.6842 1.9762 1.4137 2.7030 1.6796 1.6995 1.2349 1.3509 5.9322 3.1884 2.7034 7.0899 4.8390 6.0767 3.8375 5.2545 2.6344 1.4901 1.2520 2.4473 1.5098 1.3469 1.2098 1.0408 1.5946 1.0480 1.0450 1.2316 1.0464 1.2872 1.4244 3.3215 3.4103 4.0936 1.0382 1.0390 1.0324 1.0340 1.0965 1.0964 1.1002 1.1013 1.1031 1.0984 1.1015 1.0978 1.0915 0.0025 0.0020 0.0038 0.0069 0.0067 0.0439 0.0240 0.0618 0.0232 0.1368 0.2282 0.1212 0.1766 0.2827 0.2948 0.3600 0.8277 0.6622 0.8083 0.6938 0.7135 1.0307 1.3206 1.4657 2.1912 1.6645 1.5948 2.7743 4.4817 2.1124 0.7759 0.9624 1.1902 0.8667 1.7487 1.0947 1.1158 0.8733 0.9970 4.5214 2.5185 2.2501 6.1877 4.5503 5.8822 3.9886 5.6270 2.9620 1.6924 1.4390 2.8701 1.8038 1.6317 1.4806 1.2775 1.9721 1.3121 1.3143 1.5497 1.3326 1.6425 1.8469 4.3237 4.7401 5.7587 5.4102 5.4212 5.4625 5.5002 5.9987 6.0088 6.1599 6.2080 6.2796 6.2568 6.3198 6.3048 6.3910 0.0111 0.1373 1.3152 0.1325 0.0657 0.8042 3.4835 2.7066 0.0499 4.3109 0.0154 0.5693 0.4856 2.9737 1.9621 0.4563 5.3285 3.7671 5.6962 12.1877 0.7682 1.1602 1.0826 1.3744 3.7906 2.5719 4.5507 3.1526 2.9168 7.1674 11.7258 31.1719 6.2652 5.8987 7.0872 16.6833 0.0110 0.0057 0.9946 8.2274 19.9723 15.0144 20.3734 2.5380 106.1445 119.9509 12.8501 44.4337 21.4904 30.4362 28.4585 29.4038 5.7356 4.1249 0.8655 85.5728 0.0958 24.1568 16.2262 35.5690 57.3140 27.8993 80.7076 287.7382 164.1296 27.2339 12.4885 37.7286 64.6487 26.8700 6.5592 13.7337 24.1066 16.2887 9.6034 43.4459 6.1108 28.8324 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.01 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