Gaussian 09 GINC-KIMIK2019 CBGUSER 000283782 EM64L-G09RevD.01 27-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,6,3,4,5,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ON2C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:s1;;;s3s4;;s3s6;s4s6;s3;s4;s6;s2s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21020.inp" -scrdir="/scratch/" chk=000283782.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 000283782 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 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 2 25 12 5 7 9 5 8 10 12 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 1.3975 1.0119 1.2989 1.4097 1.4006 1.494 1.4097 1.4006 1.494 1.4792 1.402 1.402 1.4947 1.0868 1.0868 1.0993 1.102 1.0971 1.0993 1.0971 1.102 1.1006 1.098 1.0981 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 7 5 5 8 3 3 4 7 7 8 3 3 6 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 25 12 7 9 9 8 10 10 4 12 12 8 11 11 6 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 24 102.8068 111.8245 119.5639 120.2587 120.1774 119.5638 120.2595 120.1767 120.1601 119.9127 119.9161 119.8425 120.0741 120.0782 120.4315 119.7423 119.8255 120.4315 119.7414 119.8263 111.5114 110.8183 112.9098 106.9634 107.2302 107.1036 111.5118 112.9101 110.8174 107.2305 106.9629 107.1039 110.4744 112.3809 112.3755 107.1389 107.1393 107.0335 119.2172 125.4254 115.3574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 1 1 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 12 12 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 5 24 4 12 4 12 6 13 6 13 15 16 17 15 16 17 3 12 3 12 6 14 6 14 18 19 20 18 19 20 2 24 2 24 3 13 3 13 4 14 4 14 21 22 23 21 22 23 -179.999 179.9998 0.0009 0.9333 -177.856 -179.0314 2.1792 -0.3913 179.9283 179.5734 -0.1069 -58.5818 60.4551 -179.394 121.4537 -119.5094 0.6415 -0.9335 177.8558 179.0316 -2.1791 0.3917 -179.9279 -179.5735 0.107 58.5656 179.3787 -60.4705 -121.4695 -0.6564 119.4944 -90.6324 89.3666 90.5753 -89.4257 -0.1479 179.5322 -179.3183 0.3618 0.1477 -179.5325 179.3181 -0.3621 89.5005 -150.9 -30.0959 -89.668 29.9315 150.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4598 LenP2D= 15956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.78D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00266 0.00534 0.00836 0.01447 0.01522 0.01595 0.01620 0.01752 0.02065 0.02069 0.02072 0.02099 0.02188 0.03416 0.04039 0.06988 0.07086 0.07147 0.07239 0.07271 0.07279 0.13356 0.14015 0.15405 0.15969 0.15997 0.16000 0.16002 0.16007 0.16016 0.16033 0.16139 0.16162 0.16801 0.19828 0.21135 0.23372 0.23533 0.24876 0.24976 0.25441 0.28086 0.32455 0.32967 0.33347 0.33389 0.33513 0.33617 0.33793 0.33864 0.33899 0.33948 0.33997 0.34163 0.34856 0.35181 0.35333 0.37060 0.39479 0.42717 0.43357 0.44211 0.45350 0.46517 0.48427 0.52687 0.56830 0.70537 RFO step: Lambda=-4.10255611D-08. 1 2 0.00040757 0.00000027 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.78733 1.87372 2.49987 2.72075 2.66733 2.87856 2.71748 2.67229 2.86297 2.77542 2.67567 2.67323 2.86836 2.07349 2.07381 2.09079 2.09086 2.08394 2.08821 2.08573 2.08821 2.09344 2.08662 2.08683 2.07862 1.78789 1.88809 2.08518 2.13260 2.06540 2.07611 2.14010 2.06697 2.08076 2.04378 2.15864 2.05679 2.11262 2.11362 2.12956 2.07424 2.07939 2.13795 2.06761 2.07763 1.95856 1.95741 1.92445 1.87254 1.87350 1.87316 1.94660 1.92982 1.94590 1.90195 1.83502 1.90161 1.93648 1.94645 1.94712 1.87136 1.87144 1.88750 2.17704 2.05608 2.05006 -3.14021 3.13963 0.00049 -0.00131 3.14156 3.13720 -0.00312 -0.00299 3.13811 3.14157 -0.00051 -1.05265 1.05668 -3.14017 2.08589 -2.08797 -0.00163 0.00122 3.14146 -3.13787 0.00236 0.00317 -3.13878 -3.14081 0.00042 1.01907 3.13836 -1.02645 -2.12004 -0.00075 2.11763 -3.14143 -0.00228 0.00149 3.14065 0.00715 -3.13395 -3.11606 0.02603 -0.00727 3.13469 3.11593 -0.02529 1.55624 -2.64200 -0.52925 -1.56637 0.51858 2.63133 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 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 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00010 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00008 -0.00027 0.00041 -0.00028 0.00000 0.00007 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00008 0.00008 0.00010 0.00005 0.00005 0.00006 0.00004 -0.00003 0.00010 0.00003 -0.00006 0.00003 -0.00012 -0.00002 -0.00059 -0.00059 -0.00062 -0.00053 -0.00053 -0.00057 0.00050 0.00119 0.00057 0.00126 0.00000 0.00000 0.00003 0.00003 0.00004 -0.00006 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00006 0.00001 0.00004 0.00005 -0.00001 -0.00003 0.00002 -0.00004 0.00013 -0.00002 0.00004 0.00005 -0.00008 -0.00001 0.00001 0.00004 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00006 -0.00009 0.00015 -0.00005 0.00007 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00006 0.00010 0.00011 -0.00013 -0.00014 -0.00002 -0.00005 0.00001 -0.00002 -0.00009 0.00014 0.00000 0.00002 0.00006 0.00009 -0.00006 -0.00007 -0.00006 0.00004 -0.00001 -0.00003 -0.00038 0.00039 0.00028 -0.00032 -0.00039 -0.00006 -0.00013 0.00009 0.00007 -0.00016 -0.00018 0.00042 0.00038 0.00048 0.00068 0.00063 0.00074 0.00030 0.00037 0.00026 0.00033 -0.00005 -0.00016 -0.00001 -0.00012 0.00016 0.00003 0.00003 0.00012 -0.00001 -0.00001 -0.00016 -0.00005 -0.00023 -0.00012 0.00016 0.00018 0.00004 0.00006 -0.00018 -0.00007 -0.00006 0.00005 -0.00008 -0.00010 -0.00007 -0.00020 -0.00022 -0.00019 0.00006 0.00002 0.00003 0.00007 0.00000 -0.00003 -0.00001 -0.00005 0.00015 0.00003 0.00004 0.00005 -0.00010 -0.00001 0.00001 0.00005 0.00003 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00006 -0.00009 0.00003 -0.00008 0.00001 0.00007 -0.00006 0.00008 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00004 0.00006 0.00012 0.00010 -0.00014 -0.00015 -0.00002 -0.00004 0.00001 -0.00005 -0.00009 0.00018 0.00000 0.00003 0.00005 0.00009 -0.00006 -0.00007 -0.00005 -0.00003 -0.00002 0.00005 -0.00066 0.00080 0.00000 -0.00032 -0.00032 -0.00010 -0.00010 0.00007 0.00005 -0.00015 -0.00016 0.00051 0.00046 0.00058 0.00073 0.00068 0.00080 0.00034 0.00034 0.00036 0.00036 -0.00011 -0.00013 -0.00013 -0.00014 -0.00043 -0.00056 -0.00060 -0.00041 -0.00054 -0.00058 0.00034 0.00113 0.00034 0.00113 0.00016 0.00017 0.00007 0.00008 -0.00014 -0.00013 -0.00004 -0.00003 -0.00009 -0.00011 -0.00008 -0.00018 -0.00020 -0.00017 2.78739 1.87374 2.49990 2.72081 2.66734 2.87852 2.71747 2.67224 2.86312 2.77545 2.67571 2.67328 2.86827 2.07348 2.07382 2.09084 2.09089 2.08398 2.08817 2.08576 2.08822 2.09345 2.08664 2.08686 2.07860 1.78792 1.88808 2.08522 2.13261 2.06536 2.07618 2.14001 2.06700 2.08069 2.04379 2.15871 2.05673 2.11271 2.11360 2.12957 2.07421 2.07941 2.13797 2.06762 2.07760 1.95862 1.95753 1.92455 1.87240 1.87335 1.87314 1.94656 1.92983 1.94585 1.90187 1.83521 1.90160 1.93651 1.94650 1.94721 1.87130 1.87137 1.88744 2.17701 2.05607 2.05010 -3.14086 3.14043 0.00049 -0.00163 3.14124 3.13710 -0.00322 -0.00292 3.13816 3.14143 -0.00067 -1.05214 1.05714 -3.13959 2.08662 -2.08729 -0.00083 0.00157 -3.14139 -3.13751 0.00272 0.00306 -3.13891 -3.14094 0.00028 1.01864 3.13780 -1.02705 -2.12045 -0.00130 2.11705 -3.14109 -0.00115 0.00183 -3.14140 0.00731 -3.13378 -3.11599 0.02611 -0.00740 3.13457 3.11589 -0.02533 1.55615 -2.64210 -0.52933 -1.56655 0.51838 2.63115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.001954 0.000408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.372682e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 2 25 12 5 7 9 5 8 10 12 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 1.475 0.9915 1.3229 1.4398 1.4115 1.5233 1.438 1.4141 1.515 1.4687 1.4159 1.4146 1.5179 1.0972 1.0974 1.1064 1.1064 1.1028 1.105 1.1037 1.105 1.1078 1.1042 1.1043 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 1 5 5 7 5 5 8 3 3 4 7 7 8 3 3 6 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 6 6 6 21 21 22 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 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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 25 1 1 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 2 12 12 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 12 5 24 4 12 4 12 6 13 6 13 15 16 17 15 16 17 3 12 3 12 6 14 6 14 18 19 20 18 19 20 2 24 2 24 3 13 3 13 4 14 4 14 21 22 23 21 22 -179.9206 179.8876 0.0279 -0.0749 179.998 179.7482 -0.1789 -0.1713 179.8005 179.9988 -0.0294 -60.3122 60.5434 -179.9185 119.5128 -119.6316 -0.0935 0.0701 -180.0078 -179.787 0.1351 0.1818 -179.8391 -179.9551 0.024 58.3882 179.8146 -58.8111 -121.4696 -0.0432 121.3311 -179.9908 -0.1307 0.0856 -180.0543 0.4096 -179.5621 -178.5371 1.4912 -0.4163 179.6047 178.5297 -1.4493 89.1661 -151.3753 -30.3237 -89.7462 29.7125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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0.000000 2.335782 2.077837 2.649469 3.523092 2.203822 4.908086 4.058423 4.660733 2.458850 4.166258 6.396952 1.099958 4.726953 5.632854 2.280804 2.277020 3.550251 4.104356 5.242377 4.107697 6.849741 7.021126 6.739961 0.000000 0.991532 1.946476 5.541485 4.925963 4.393444 7.188042 6.818451 6.339970 5.742640 4.431570 8.685044 3.060477 7.706479 6.940042 5.464826 5.463529 6.841818 3.944808 5.411096 3.944713 9.118721 9.024234 9.278401 3.299184 0.000000 1.6245824 0.5843835 0.4332945 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4589 LenP2D= 15845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.46D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.849366705914 -517.926266248825 -0.076899542911 -518.055796368329 -0.129530119504 -517.810462683764 0.245333684565 -518.062356859770 -0.251894176006 -518.091362346260 -0.029005486490 -518.091592896867 -0.000230550607 -518.091617935083 -0.000025038217 -518.091619783240 -0.000001848156 -518.091543064650 0.000076718590 -518.091543225695 -0.000000161045 -518.091543235432 -0.000000009737 -518.091543461008 -0.000000225576 -518.091543471701 -0.000000010692 -518.091543472125 -0.000000000424 -518.091543472228 -0.000000000103 -518.091543472239 -0.000000000011 -518.091543472 17 5.160672267624e+02 -2.546215286201e+03 8.423708330032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00676173e-01 -1.16010502e-04 5.12755370e-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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046638148 -0.000002691 0.009213276 -0.026810909 0.000013611 0.012602936 -0.000533264 -0.004327203 -0.000125377 -0.000524138 0.004327497 -0.000123779 -0.001991575 0.000002807 0.002658612 -0.008195572 0.000007497 -0.000969065 0.000809433 0.002369182 -0.000085227 0.000807227 -0.002368790 -0.000085120 0.007028782 -0.010020264 0.001916472 0.007035608 0.010017805 0.001915613 -0.011502416 0.000002690 0.001785655 -0.010504189 -0.000003931 -0.009017922 -0.003227470 -0.005633445 0.000034682 -0.003225471 0.005632458 0.000033805 0.003841252 -0.000688454 -0.003731439 0.002896715 -0.000524376 0.000980915 -0.004449678 -0.001874676 0.000032514 0.003841423 0.000685520 -0.003730327 -0.004450504 0.001877345 0.000031878 0.002895231 0.000523797 0.000980316 -0.002639836 -0.000007734 0.004482250 -0.001050450 0.004146194 -0.001190764 -0.001060494 -0.004142285 -0.001198887 0.009449415 -0.000004048 0.000100336 -0.005077265 -0.000008509 -0.016511356 0.046638148 0.007801043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.107372224905 -518.107384454094 -0.000012229189 -518.107384562004 -0.000000107911 -518.107384572884 -0.000000010879 -518.107384642842 -0.000000069959 -518.107384644278 -0.000000001436 -518.107384644735 -0.000000000457 -518.107384644739 -0.000000000004 -518.107384644742 -0.000000000003 -518.107384645 9 5.154809685318e+02 -2.526585145279e+03 8.328696487751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O 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 -18.794245 -14.045715 -9.931963 -9.918652 -9.916548 -9.916302 -9.915156 -9.896985 -9.895592 -9.894825 -9.892951 -9.879238 -0.971537 -0.800394 -0.772747 -0.711816 -0.705068 -0.632918 -0.630769 -0.610061 -0.546514 -0.519137 -0.493184 -0.472442 -0.430707 -0.417775 -0.386989 -0.383277 -0.372544 -0.369011 -0.360385 -0.359838 -0.356027 -0.350930 -0.343688 -0.337800 -0.319514 -0.296517 -0.295359 -0.292866 -0.245397 -0.225234 -0.211962 -0.190800 -0.073698 -0.029729 0.007463 0.020948 0.070712 0.090488 0.096471 0.100883 0.105329 0.119968 0.133302 0.144098 0.154771 0.157789 0.161024 0.167315 0.171363 0.175231 0.183349 0.190582 0.204629 0.213629 0.240381 0.242947 0.260031 0.264642 0.267054 0.272268 0.278975 0.293516 0.315070 0.319790 0.323296 0.338033 0.342337 0.354914 0.380683 0.384317 0.391166 0.398877 0.419712 0.423759 0.432662 0.438883 0.443864 0.449964 0.458879 0.464295 0.491133 0.500035 0.508137 0.558815 0.568198 0.588888 0.606337 0.614451 0.633961 0.656065 0.672342 0.692532 0.741099 0.764363 0.788248 0.818274 0.856731 0.878391 0.892942 0.910695 0.916922 0.952540 0.993305 1.023033 1.026559 1.047822 1.063224 1.079996 1.091530 1.109218 1.117056 1.126302 1.161644 1.187598 1.231980 1.276232 1.295907 1.355930 1.373947 1.410201 1.486936 1.630207 22.307649 22.542278 22.605906 22.609822 22.638712 22.642433 22.661719 22.700593 22.732248 22.811961 31.499336 41.449853 29.118418 22.047884 15.952074 15.955583 15.954853 15.954935 15.956047 15.953706 15.953662 15.955686 15.956010 15.955321 2.488244 1.869364 1.774214 1.513349 1.554085 1.437223 1.501504 1.492411 1.643953 1.427835 1.523479 1.475336 1.401777 1.409806 1.493957 0.915293 1.683493 0.965984 1.017407 1.250001 1.310012 1.302104 1.174495 1.489288 1.234437 1.548034 1.116248 1.455947 1.577817 2.069279 1.178564 1.731366 1.706600 1.414363 1.590969 2.613411 1.668504 1.137347 1.160208 1.124736 1.548140 1.242518 1.171895 0.972208 1.095755 1.159902 0.970475 1.061477 1.112210 1.115478 1.240089 1.074678 1.151916 1.101799 1.461022 1.023530 1.427805 1.273893 1.244501 1.919621 1.302676 1.829972 1.489438 1.727490 1.519719 1.525354 1.487197 1.581252 2.395344 2.216494 1.913834 1.961334 1.452911 1.766150 1.763841 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0.30131 -0.13392 0.08117 -0.09095 -0.05520 0.00923 0.10892 -0.24819 0.07867 -0.14819 -0.01733 0.54887 -0.21587 -0.22077 -0.78030 0.08664 -0.47126 0.10684 0.59973 0.08282 0.12186 -0.00288 0.01265 0.09523 0.02496 0.11777 0.07199 0.08624 -0.12062 -0.09266 -0.07419 0.00196 0.13094 0.01905 -0.04597 0.01055 -0.59482 -0.00132 -0.00074 0.00234 -0.00260 0.00156 -0.00171 0.00509 -0.00213 -0.00332 -0.00064 0.00896 -0.02506 0.00102 -0.00038 0.00003 0.00019 0.00019 -0.00035 0.00010 0.00018 0.00017 0.00012 0.00007 0.00029 0.00951 -0.01986 -0.01661 0.00820 0.00962 -0.00972 0.01780 -0.00249 0.03584 0.01731 0.03292 0.07299 0.05460 -0.04911 -0.00099 0.00095 0.06672 -0.01808 0.01893 0.05398 -0.04498 -0.05662 -0.03299 0.00005 -0.00818 0.05192 0.00598 -0.00249 0.00011 -0.04293 0.00000 0.00015 0.00017 0.00006 -0.00867 -0.59015 1.31152 0.19808 -0.01655 -0.11241 -0.06378 0.20257 -0.08216 -0.00038 0.17334 0.19933 0.12497 0.12557 0.03896 -0.05452 0.00594 -0.00456 0.21736 0.52187 -0.03272 -0.15457 -0.05385 -0.07130 -0.02112 -0.03350 0.29012 0.07610 0.00011 0.03665 0.01521 -0.03043 -0.05497 0.03353 -0.00904 -0.07389 -0.00168 -0.02007 0.06120 0.01254 0.02623 0.01251 -0.09222 0.12508 0.17866 -0.16216 -0.01621 -0.12997 -0.09920 0.00810 0.00851 0.12302 0.01271 0.18336 0.11933 0.05452 -0.01497 -0.34210 -0.04858 -0.33016 0.35600 0.64028 -1.64906 0.52684 0.11178 0.44784 -0.51490 0.38251 0.10042 0.07615 0.01911 0.06599 0.03283 -0.00926 0.04211 0.01803 0.03488 0.01020 0.09714 -0.09617 -0.16347 -0.07241 -0.07351 0.00694 0.00442 -0.00335 -0.31833 -0.07555 -0.01761 0.00349 0.00251 -0.00148 -0.00564 0.00392 -0.00812 -0.00977 0.00784 -0.01327 0.02045 -0.04897 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85923 0.96560 0.93456 0.90840 1.12486 1.33931 0.23405 0.37539 0.55257 1.16027 0.82970 0.92973 0.84137 0.75072 1.11106 0.87672 0.01165 0.26277 0.30206 1.17442 0.81388 0.75664 0.40119 0.92118 0.89345 0.75015 -0.08528 -0.18736 0.21418 1.17443 0.81385 0.75869 0.39931 0.92103 0.90267 0.73993 -0.08460 -0.21592 0.19313 1.17432 0.81388 0.74577 0.50288 0.88311 0.91572 0.81289 -0.05792 -0.17370 0.22160 1.17444 0.81401 0.76093 0.37155 0.90197 0.92325 0.74247 -0.12736 -0.25338 0.20002 1.17437 0.81397 0.74807 0.57248 0.91607 0.92328 0.78448 0.18895 0.23994 0.26336 1.17437 0.81396 0.74845 0.57464 0.91552 0.92505 0.78194 0.18120 0.24831 0.26271 1.17419 0.81428 0.72079 0.74904 0.93079 0.87810 0.92342 0.26189 0.18005 0.22169 1.17419 0.81426 0.72519 0.73230 0.93370 0.87090 0.92915 0.20329 0.17897 0.24769 1.17419 0.81432 0.72356 0.73057 0.87195 0.93564 0.92443 0.15248 0.25358 0.23335 1.17439 0.81391 0.76681 0.54585 0.91433 0.91803 0.76277 0.07158 0.14805 0.23217 0.51721 0.24689 0.51696 0.24681 0.50788 0.25749 0.50789 0.25789 0.51257 0.25240 0.50540 0.25211 0.51373 0.26990 0.50541 0.25221 0.50644 0.25692 0.51013 0.26363 0.51011 0.26478 0.51187 0.23651 0.48593 0.15007 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.426490 -0.076056 0.347544 0.397501 0.161438 0.492103 -0.624959 -0.626145 -0.854228 -0.809632 -0.814064 -0.347876 0.235903 0.236231 0.234629 0.234217 0.235025 0.242495 0.216366 0.242373 0.236645 0.226244 0.225112 0.251613 0.364009 0.00000 -4.33511101e-01 -5.23167302e-02 3.85582526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1019 -0.1330 0.0980 1.1142 -63.7194 -64.8608 -75.2449 3.6262 -0.2828 0.6221 4.2223 3.0809 -7.3032 3.6262 -0.2828 0.6221 17.2198 -11.1558 8.1338 3.5303 25.6356 4.7419 4.3826 -2.7215 1.0501 -0.9644 -1936.8083 -944.5866 -103.9454 110.9129 27.8263 -55.1237 -24.9696 24.9590 -28.3513 -481.2628 -401.6279 -183.4301 -10.0202 11.2241 -18.6187 0 -518.1073846 5.183E-9 2.493E-5 3.1391708,2.2905696,-5.4297403,2.695977,-0.2102405,0.4625022 C01 [X(C10H13N1O1)] -0.4335111 -0.0523167 0.0385583 @ 0.000002724 0.000001558 -0.000006011 0.000009692 0.000014358 0.000001241 -0.000018261 -0.000020399 -0.000020150 -0.000077234 -0.000056903 -0.000006485 0.000032526 0.000047513 -0.000017568 -0.000071451 -0.000008241 0.000004311 0.000016177 -0.000012424 0.000009312 0.000045915 0.000014018 0.000002016 -0.000034749 0.000048249 0.000035770 0.000072304 0.000033152 -0.000018046 0.000058367 0.000007783 0.000000693 -0.000011389 -0.000041737 0.000064677 0.000001549 -0.000000083 -0.000001731 -0.000003390 0.000004129 0.000001623 0.000012879 -0.000012773 -0.000011268 0.000010292 -0.000016750 -0.000002632 -0.000002600 -0.000017482 -0.000007489 -0.000019186 -0.000002520 -0.000002639 -0.000002262 0.000011632 -0.000008353 -0.000005760 -0.000006767 0.000012102 -0.000007614 0.000001980 0.000001513 -0.000008911 0.000007850 0.000000881 -0.000013645 -0.000000294 0.000000440 0.000006168 0.000008033 -0.000021904 0.000007858 -0.000003880 -0.000010301 150.11309999999997 AuxInfo=1/0/N:11,9,10,7,8,12,6,3,4,5,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ON2C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:s1;;;s3s4;;s3s6;s4s6;s3;s4;s6;s2s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000283782 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,6,3,4,5,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ON2C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:s1;;;s3s4;;s3s6;s4s6;s3;s4;s6;s2s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22088.inp" -scrdir="/scratch/" chk=000283782-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 000283782 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 16 14 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 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 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 (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| 0.000202 0.000062 0.174039 0.034607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.730261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.1271518909 146 340 146 44 44 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 25 25 25 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,7,8,12,6,3,4,5,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ON2C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:s1;;;s3s4;;s3s6;s4s6;s3;s4;s6;s2s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.474991 0.000000 4.713744 3.727735 0.000000 4.465313 3.021914 2.482369 0.000000 3.696924 2.474086 1.439757 1.438027 0.000000 6.555945 5.241655 2.473070 2.479966 2.870957 0.000000 6.045301 4.927835 1.411491 2.836300 2.462700 1.415903 0.000000 5.857667 4.429237 2.825460 1.414115 2.456919 1.414613 2.424256 0.000000 4.792225 4.235874 1.523266 3.897976 2.594201 3.844781 2.520685 4.347716 0.000000 4.278347 2.837788 3.893717 1.515019 2.590748 3.841992 4.350077 2.516913 5.184508 0.000000 8.070507 6.739310 3.862635 3.868212 4.388617 1.517871 2.554480 2.554089 5.070712 5.065991 0.000000 2.267854 1.322875 2.481226 2.562708 1.468686 4.337905 3.780343 3.830881 2.920338 3.069654 5.855331 0.000000 6.875348 5.869481 2.165782 3.933536 3.452899 2.172962 1.097242 3.420158 2.690825 5.447201 2.754457 4.646005 0.000000 6.580014 5.111911 3.922865 2.164102 3.446180 2.170845 3.419850 1.097411 5.445033 2.683705 2.752635 4.720182 4.328051 0.000000 4.505493 4.145577 2.195216 4.285524 2.938372 4.513220 3.266001 4.886256 1.106399 5.434075 5.770774 2.920805 3.462022 5.964436 0.000000 4.503964 4.145902 2.194423 4.287703 2.938861 4.512906 3.266028 4.888523 1.106433 5.438046 5.760616 2.920551 3.463060 5.968115 1.782110 0.000000 5.885962 5.327134 2.167945 4.650111 3.495201 3.999349 2.583568 4.814043 1.102774 6.044091 4.966822 4.006821 2.280209 5.887260 1.779792 1.779595 0.000000 3.888245 2.566226 4.264290 2.178363 2.912992 4.510596 4.879620 3.265818 5.410732 1.105035 5.772129 3.045220 5.957649 3.468814 5.435489 5.719517 6.332221 0.000000 5.340605 3.922811 4.647250 2.165302 3.494229 3.999158 4.818708 2.584595 6.046702 1.103718 4.963715 4.152336 5.891439 2.276584 6.354690 6.359735 6.814470 1.797887 0.000000 3.889858 2.567979 4.267260 2.177866 2.915062 4.509074 4.881515 3.264587 5.416336 1.105032 5.760249 3.048473 5.961046 3.467459 5.721883 5.445477 6.337813 1.754994 1.797665 0.000000 8.511943 7.191152 4.352659 4.360828 4.882794 2.175712 3.081742 3.085611 5.500635 5.500434 1.107803 6.321463 3.185864 3.191152 6.339077 6.029129 5.352886 6.342971 5.356175 6.036053 0.000000 8.497047 7.101305 4.622215 4.117943 4.907719 2.180131 3.428350 2.720883 5.929705 5.080060 1.104193 6.362684 3.750382 2.508342 6.530801 6.655508 5.912765 5.739615 4.764102 5.875386 1.780665 0.000000 8.593845 7.339989 4.116732 4.628031 4.910143 2.180699 2.723728 3.426233 5.089896 5.924178 1.104304 6.340694 2.514812 3.745758 5.735329 5.878429 4.773964 6.528930 5.907591 6.652570 1.780804 1.788358 0.000000 2.335782 2.077837 2.649469 3.523092 2.203823 4.908087 4.058423 4.660734 2.458850 4.166259 6.396952 1.099958 4.726953 5.632854 2.280804 2.277020 3.550251 4.104357 5.242377 4.107697 6.849742 7.021126 6.739961 0.000000 0.991531 1.946476 5.541485 4.925963 4.393444 7.188043 6.818451 6.339970 5.742640 4.431570 8.685044 3.060477 7.706478 6.940042 5.464826 5.463529 6.841818 3.944809 5.411097 3.944714 9.118721 9.024234 9.278401 3.299184 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,7,8,12,6,3,4,5,2,1/E:(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ON2C3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:s1;;;s3s4;;s3s6;s4s6;s3;s4;s6;s2s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6245825 0.5843835 0.4332945 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= 4851 NPrTT= 24601 LenC2= 4589 LenP2D= 15845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.46D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.879607995559 -517.928722532837 -0.049114537278 -518.031981550771 -0.103259017934 -517.702730604984 0.329250945787 -518.077338306151 -0.374607701166 -518.106845155701 -0.029506849550 -518.107291549547 -0.000446393846 -518.107338364788 -0.000046815241 -518.107357154306 -0.000018789518 -518.107359050878 -0.000001896572 -518.107366405300 -0.000007354422 -518.107366558227 -0.000000152927 -518.107366472885 0.000000085342 -518.107366586960 -0.000000114075 -518.107366591470 -0.000000004510 -518.107366591519 -0.000000000049 -518.107366591553 -0.000000000034 -518.107366591546 0.000000000007 -518.107366592 18 5.154811035497e+02 -2.526585362883e+03 8.328697408505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 6.00D+02 2.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 1.70D+02 2.44D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 6.59D-01 9.57D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 3.36D-04 1.95D-03. 44 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 3.11D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 1.49D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 7.28D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.020 3.787 130.157 0.511 -0.044 61.900 407.965 20.067 244.514 0.897 -0.042 97.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.300S 2018-03-27T00:44:03.000+02:00 -18.79425 -14.04571 -9.93196 -9.91865 -9.91655 -9.91630 -9.91515 -9.89699 -9.89558 -9.89482 -9.89294 -9.87924 -0.97154 -0.80039 -0.77275 -0.71181 -0.70507 -0.63292 -0.63077 -0.61006 -0.54652 -0.51913 -0.49318 -0.47244 -0.43071 -0.41777 -0.38699 -0.38327 -0.37254 -0.36901 -0.36039 -0.35984 -0.35603 -0.35093 -0.34369 -0.33780 -0.31951 -0.29652 -0.29536 -0.29287 -0.24540 -0.22524 -0.21196 -0.19080 -0.07370 -0.02973 0.00746 0.02095 0.07071 0.09049 0.09647 0.10089 0.10533 0.11997 0.13330 0.14410 0.15478 0.15781 0.16102 0.16732 0.17136 0.17524 0.18335 0.19058 0.20464 0.21364 0.24038 0.24294 0.26004 0.26465 0.26705 0.27226 0.27897 0.29352 0.31506 0.31979 0.32330 0.33805 0.34234 0.35490 0.38068 0.38431 0.39118 0.39890 0.41970 0.42379 0.43268 0.43889 0.44386 0.44995 0.45889 0.46429 0.49114 0.50005 0.50816 0.55882 0.56817 0.58889 0.60634 0.61445 0.63397 0.65607 0.67234 0.69252 0.74109 0.76436 0.78824 0.81827 0.85674 0.87839 0.89295 0.91069 0.91692 0.95255 0.99330 1.02300 1.02655 1.04784 1.06323 1.08000 1.09152 1.10922 1.11705 1.12628 1.16162 1.18758 1.23195 1.27622 1.29591 1.35592 1.37394 1.41022 1.48691 1.63020 22.30765 22.54228 22.60591 22.60982 22.63871 22.64243 22.66172 22.70059 22.73225 22.81196 31.49933 41.44985 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.426489 -0.076059 0.347604 0.397435 0.161591 0.492353 -0.625245 -0.626067 -0.854267 -0.809568 -0.814041 -0.348051 0.235955 0.236221 0.234633 0.234224 0.235013 0.242467 0.216352 0.242343 0.236614 0.226226 0.225094 0.251654 0.364009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.062479 -0.076059 0.347604 0.397435 0.161591 0.492353 -0.389290 -0.389846 -0.150398 -0.108406 -0.126108 -0.096397 0.00000 4.37208184e-01 1.19167863e-02 2.90083185e-02 1.99020316e+02 3.78681474e+00 1.30156682e+02 5.10596301e-01 -4.38731192e-02 6.18996557e+01 -23.9385 -7.6846 -5.2750 -3.3833 -0.0007 -0.0006 0.0003 59.8522 105.2436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.3529 59.8476 105.2350 150.3252 166.9692 188.7384 199.5261 221.3236 232.2821 275.0452 300.9955 340.7299 374.2600 400.8543 420.7289 504.1986 528.6375 533.3342 559.0865 574.7951 582.9977 753.1948 812.0731 868.1378 873.7215 897.3595 946.0286 960.0213 963.3105 1016.7286 1020.1528 1040.6988 1042.6725 1044.9170 1049.3846 1157.5825 1207.1820 1247.8354 1266.1595 1311.8721 1363.8072 1383.7955 1395.5496 1401.2393 1403.5175 1416.4856 1452.4246 1452.9387 1470.6796 1472.4927 1475.0965 1479.7070 1493.8432 1543.8416 1582.8660 1620.7722 2973.3618 2975.9543 2982.8069 3052.5263 3054.7607 3062.7701 3082.4801 3084.9693 3086.2306 3088.9546 3115.1373 3119.4423 3571.3291 1.0183 3.8533 2.5669 4.8991 2.9407 1.5300 1.6373 1.8899 1.7036 2.5927 3.6808 3.9549 4.3534 3.1036 1.2064 3.3419 3.0606 5.1253 4.2420 3.0952 4.1706 3.3323 3.9937 1.2885 6.8135 1.3057 2.4681 1.4565 3.3999 1.6289 1.6798 1.5533 1.5503 1.7912 1.6412 2.3104 1.4643 1.3633 1.4509 6.2054 4.7800 1.5052 1.2275 1.2120 1.5682 1.8047 1.6451 1.0919 1.2356 1.0752 1.2644 1.0464 1.3572 5.9138 6.2746 5.9031 1.0389 1.0379 1.0363 1.0977 1.0944 1.0955 1.0940 1.0999 1.1007 1.0913 1.0910 1.0918 1.0674 0.0003 0.0081 0.0167 0.0652 0.0483 0.0321 0.0384 0.0545 0.0542 0.1156 0.1965 0.2705 0.3593 0.2938 0.1258 0.5005 0.5039 0.8590 0.7812 0.6025 0.8352 1.1138 1.5517 0.5722 3.0645 0.6195 1.3014 0.7909 1.8589 0.9921 1.0300 0.9912 0.9930 1.1523 1.0649 1.8240 1.2572 1.2507 1.3705 6.2922 5.2382 1.6982 1.4086 1.4021 1.8201 2.1334 2.0448 1.3581 1.5746 1.3735 1.6210 1.3498 1.7845 8.3047 9.2624 9.1364 5.4114 5.4158 5.4325 6.0261 6.0171 6.0546 6.1246 6.1673 6.1772 6.1348 6.2377 6.2598 8.0208 0.4611 0.0595 0.1656 0.8857 5.9574 2.0425 0.0017 0.1656 0.1014 0.3173 2.8059 0.7709 2.3621 35.0596 132.0458 0.7362 0.1645 6.2730 0.9843 5.4627 11.2075 3.1661 84.8432 20.4626 129.9745 0.0947 13.1335 19.3425 0.0977 3.1184 1.1805 3.4734 0.2072 2.6969 29.8158 22.2227 53.3862 14.1053 1.7107 2.9671 3.2068 34.0260 13.5092 12.7256 10.8187 5.0302 1.1532 11.3375 1.2485 14.3365 39.6425 13.5061 18.2546 10.2607 14.4525 44.5926 39.2773 26.5565 19.5798 16.7617 23.9420 11.9672 17.6799 17.0145 24.4674 13.3834 31.6557 19.6380 75.7970 8 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 -0.03 0.00 -0.01 -0.02 0.07 0.59 0.01 -0.03 -0.27 0.51 -0.03 -0.27 -0.49 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.02 0.01 -0.04 -0.17 -0.01 0.04 -0.17 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