Gaussian 09 GINC-KIMIK2022 CBGUSER 000276778 EM64L-G09RevD.01 21-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 166.11249999999995 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8870.inp" -scrdir="/scratch/" chk=000276778.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 000276778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 10 24 10 4 7 6 10 14 7 8 9 15 16 17 18 11 19 12 20 13 21 13 22 23 1.3719 0.9955 1.2085 1.4701 1.2946 1.5312 1.5326 1.1317 1.4815 1.4067 1.4042 1.1006 1.0976 1.0972 1.1094 1.3959 1.0897 1.3976 1.0928 1.3997 1.0888 1.3979 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 3 3 3 6 6 10 7 7 8 4 4 4 15 15 16 3 3 5 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 7 6 10 14 10 14 14 8 9 9 15 16 17 16 17 17 5 18 18 11 19 19 12 20 20 2 4 4 13 21 21 13 22 22 12 23 23 113.0384 122.4259 111.082 114.4715 105.2925 108.0139 109.7288 108.1423 118.4749 121.9063 119.6186 110.3801 112.2578 111.4574 106.9747 107.3909 108.1525 119.7321 125.6005 114.659 120.0404 120.2194 119.74 120.0478 119.6266 120.3254 120.1489 109.4879 130.3629 120.1503 119.8927 119.957 120.1661 119.7921 120.0418 119.9767 119.9633 120.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 7 4 4 3 3 3 10 10 10 14 14 14 3 3 6 6 14 14 8 8 9 9 7 7 9 9 7 7 8 8 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 22 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 4 4 4 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 4 6 10 14 5 18 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 3 18 3 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -0.2214 179.5913 -87.0109 35.6454 154.2729 178.825 -2.2875 -52.0618 67.1844 -171.3112 -178.3753 -59.129 62.3753 63.9491 -176.8047 -55.3003 139.3851 -40.8275 -96.3113 83.4761 22.3801 -157.8325 172.553 -6.4517 -7.5869 173.4084 179.8298 -0.3626 -0.0336 179.774 -179.7679 0.4104 0.0906 -179.731 -0.0511 179.9146 -179.8596 0.1061 -0.0632 -179.9882 179.7572 -0.1678 0.079 -179.9661 -179.8867 0.0682 -0.0217 -179.9766 179.9031 -0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4623 LenP2D= 15831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.55D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00246 0.00359 0.00960 0.01725 0.02026 0.02031 0.02070 0.02080 0.02102 0.02106 0.02114 0.02121 0.02126 0.03564 0.03931 0.04746 0.05131 0.05597 0.05710 0.05830 0.07312 0.12972 0.15915 0.16000 0.16000 0.16000 0.16001 0.16013 0.16052 0.16175 0.16367 0.17874 0.19981 0.21994 0.22003 0.22457 0.23502 0.23783 0.24431 0.25066 0.28028 0.28978 0.31180 0.31599 0.32644 0.33657 0.33990 0.34039 0.34484 0.34821 0.34907 0.34946 0.34957 0.35032 0.41399 0.41652 0.44667 0.45479 0.45742 0.46266 0.47515 0.48878 0.50782 0.69036 0.93303 RFO step: Lambda=-5.05774528D-08. 1 2 3 0.00205037 0.00000166 0.00000000 0.00000093 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65075 1.88429 2.36955 2.80724 2.46905 2.93052 2.89203 2.08523 2.79658 2.68474 2.68829 2.08443 2.08485 2.08685 2.09482 2.66834 2.07380 2.66112 2.06893 2.67209 2.07023 2.67976 2.07079 2.07094 1.90835 2.14628 1.88821 2.02433 1.85825 1.91243 1.90023 1.87686 2.07723 2.12444 2.08151 1.89965 1.92525 1.93460 1.90129 1.89977 1.90281 2.11747 2.14875 2.01694 2.10287 2.08455 2.09577 2.09759 2.06408 2.12151 2.12615 1.94329 2.21344 2.09287 2.09474 2.09557 2.09883 2.09350 2.09085 2.09270 2.09524 2.09524 -0.02045 -3.13735 -1.84524 0.31083 2.39790 3.11194 -0.02053 -0.87585 1.20922 -2.96472 -3.09803 -1.01296 1.09629 1.13689 -3.06122 -0.95198 2.08320 -1.03218 -2.05659 1.11122 0.00627 -3.10910 -3.12451 0.00862 0.01534 -3.13472 3.13941 -0.00006 -0.00049 -3.13995 -3.13978 0.00291 0.00006 -3.14043 0.00060 -3.14062 3.14005 -0.00116 0.00025 -3.14119 3.14071 -0.00073 -0.00028 3.14124 3.14093 -0.00073 -0.00014 3.14152 3.14130 -0.00023 -0.00002 -0.00001 -0.00015 -0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00011 0.00007 0.00002 -0.00006 -0.00017 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00011 -0.00006 -0.00011 -0.00006 0.00009 0.00004 0.00011 0.00000 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00007 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00037 0.00192 0.00191 0.00194 0.00019 0.00012 0.00030 0.00034 0.00032 0.00042 0.00046 0.00044 0.00021 0.00025 0.00024 -0.00118 -0.00090 -0.00127 -0.00100 -0.00111 -0.00084 0.00011 0.00017 0.00003 0.00009 -0.00009 -0.00006 -0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00003 0.00002 0.00005 0.00005 0.00005 0.00006 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00006 0.00007 0.00018 -0.00010 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00016 -0.00014 -0.00004 0.00006 0.00002 -0.00006 0.00016 0.00001 0.00000 -0.00001 -0.00009 -0.00005 -0.00001 0.00005 0.00004 0.00006 0.00000 -0.00013 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00005 -0.00009 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00009 0.00022 0.00010 0.00032 -0.00008 -0.00014 0.00013 0.00011 0.00015 0.00027 0.00025 0.00029 0.00010 0.00008 0.00011 -0.00044 -0.00057 -0.00064 -0.00077 -0.00060 -0.00073 0.00068 0.00073 0.00068 0.00074 -0.00004 -0.00005 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00007 0.00004 0.00008 0.00005 0.00004 0.00008 0.00003 0.00007 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00007 -0.00001 -0.00010 0.00013 0.00009 0.00013 -0.00027 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00027 -0.00020 -0.00016 0.00000 0.00011 -0.00002 0.00027 0.00001 -0.00001 0.00000 -0.00003 -0.00007 -0.00002 0.00006 -0.00001 0.00006 -0.00006 -0.00014 0.00020 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00010 -0.00007 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00015 0.00028 0.00213 0.00201 0.00226 0.00011 -0.00002 0.00043 0.00045 0.00047 0.00069 0.00071 0.00073 0.00031 0.00033 0.00035 -0.00162 -0.00147 -0.00191 -0.00177 -0.00172 -0.00157 0.00079 0.00091 0.00071 0.00083 -0.00013 -0.00011 -0.00005 -0.00004 0.00003 0.00003 -0.00005 -0.00005 0.00012 0.00009 0.00010 0.00008 0.00009 0.00014 0.00009 0.00013 -0.00008 -0.00007 -0.00005 -0.00004 -0.00003 -0.00004 -0.00007 -0.00008 2.65068 1.88428 2.36945 2.80737 2.46914 2.93065 2.89176 2.08520 2.79654 2.68474 2.68828 2.08444 2.08485 2.08684 2.09482 2.66836 2.07379 2.66112 2.06892 2.67208 2.07023 2.67977 2.07078 2.07093 1.90841 2.14602 1.88801 2.02418 1.85825 1.91254 1.90021 1.87714 2.07724 2.12443 2.08151 1.89963 1.92518 1.93459 1.90135 1.89976 1.90287 2.11741 2.14861 2.01714 2.10287 2.08460 2.09572 2.09759 2.06414 2.12146 2.12612 1.94339 2.21337 2.09287 2.09472 2.09559 2.09884 2.09350 2.09084 2.09269 2.09527 2.09523 -0.02030 -3.13707 -1.84311 0.31284 2.40016 3.11205 -0.02055 -0.87542 1.20967 -2.96425 -3.09734 -1.01225 1.09702 1.13720 -3.06089 -0.95163 2.08158 -1.03365 -2.05849 1.10946 0.00456 -3.11068 -3.12372 0.00952 0.01605 -3.13389 3.13928 -0.00018 -0.00054 -3.13999 -3.13975 0.00294 0.00001 -3.14048 0.00072 -3.14053 3.14016 -0.00109 0.00034 -3.14105 3.14079 -0.00059 -0.00036 3.14118 3.14088 -0.00077 -0.00016 3.14149 3.14122 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000018 0.007164 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.487006e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 10 24 10 4 7 6 10 14 7 8 9 15 16 17 18 11 19 12 20 13 21 13 22 23 1.4027 0.9971 1.2539 1.4855 1.3066 1.5508 1.5304 1.1035 1.4799 1.4207 1.4226 1.103 1.1033 1.1043 1.1085 1.412 1.0974 1.4082 1.0948 1.414 1.0955 1.4181 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 3 3 3 6 6 10 7 7 8 4 4 4 15 15 16 3 3 5 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 7 6 10 14 10 14 14 8 9 9 15 16 17 16 17 17 5 18 18 11 19 19 12 20 20 2 4 4 13 21 21 13 22 22 12 23 23 109.3404 122.973 108.1863 115.9858 106.47 109.5742 108.8752 107.5363 119.0166 121.7215 119.2618 108.8422 110.3087 110.8446 108.9359 108.8489 109.0229 121.3219 123.1141 115.5621 120.4856 119.4358 120.0785 120.183 118.2633 121.5537 121.8195 111.3424 126.8209 119.9124 120.02 120.0676 120.2544 119.9485 119.7971 119.9028 120.0486 120.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 24 24 7 7 7 4 4 3 3 3 10 10 10 14 14 14 3 3 6 6 14 14 8 8 9 9 7 7 9 9 7 7 8 8 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 4 4 4 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 4 6 10 14 5 18 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 3 18 3 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 -1.1717 -179.7568 -105.7246 17.8095 137.3898 178.3013 -1.1761 -50.1824 69.2833 -169.8658 -177.5039 -58.0382 62.8126 65.1391 -175.3952 -54.5444 119.3585 -59.1395 -117.8337 63.6683 0.3595 -178.1385 -179.021 0.4938 0.879 -179.6062 179.8747 -0.0037 -0.0278 -179.9062 -179.8961 0.1667 0.0036 -179.9336 0.0342 -179.944 179.9117 -0.0665 0.0141 -179.9767 179.9492 -0.0417 -0.0162 179.98 179.962 -0.0418 -0.0079 179.9959 179.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13231 0.85942 0.95180 0.87059 1.09649 1.22401 1.14606 0.30920 0.46460 0.35440 1.13245 0.85923 0.97340 0.83009 1.21346 1.07175 1.12914 0.39484 0.37081 0.24197 1.15976 0.83033 0.88189 0.76492 0.92104 0.90139 1.09507 -0.05310 0.27063 0.26188 1.17433 0.81409 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-60.1543 -77.4376 -73.2718 -1.4040 -2.3848 -0.8415 10.1336 -7.1497 -2.9839 -1.4040 -2.3848 -0.8415 7.4149 26.9542 57.0833 14.3317 17.2715 -11.2070 1.2057 18.1561 17.6601 -19.1640 -3106.1690 -275.2827 -617.5058 120.1184 -8.4254 146.6392 -18.3407 142.1151 -23.9466 -655.7522 -567.0905 -146.4150 -23.7654 46.6630 75.2321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322633 0.000000 3.527964 3.164920 0.000000 2.423275 2.492901 1.485526 0.000000 5.388093 4.432734 2.430532 3.823686 0.000000 3.490056 3.112782 2.459607 1.550765 4.617197 0.000000 3.984617 3.044734 1.306564 2.454910 1.479887 3.381290 0.000000 6.194761 4.939422 3.697923 4.953700 1.420704 5.732245 2.499628 0.000000 6.216266 5.573687 2.908651 4.392164 1.422583 5.063798 2.535283 2.453150 0.000000 1.402714 1.253912 2.557560 1.530396 4.377544 2.517383 2.905730 5.183395 5.294328 0.000000 7.553366 6.350089 4.886716 6.240043 2.459201 6.965020 3.802013 1.412026 2.832521 6.572889 0.000000 7.566176 6.850052 4.315168 5.799471 2.453803 6.421692 3.819886 2.825107 1.408205 6.655738 2.451451 0.000000 8.156295 7.184466 5.135291 6.596420 2.837912 7.261665 4.317490 2.446338 2.450761 7.207609 1.414010 1.418069 0.000000 2.386982 3.325766 2.086595 1.103456 4.453414 2.174779 3.213392 5.668875 4.802014 2.139483 6.889619 6.191385 7.112985 0.000000 4.369041 4.119558 2.610501 2.174039 4.658856 1.103035 3.670167 5.892640 4.796316 3.468691 6.990394 6.090795 7.076750 2.527663 0.000000 3.961684 2.874099 2.788622 2.193095 4.505697 1.103254 3.328233 5.433449 5.123132 2.748661 6.669493 6.414775 7.093997 3.092168 1.795456 0.000000 3.444679 3.447062 3.423439 2.200714 5.670396 1.104315 4.366587 6.762639 6.128597 2.796170 8.028395 7.497808 8.350703 2.489648 1.795346 1.797473 0.000000 3.698867 2.311406 2.125666 2.739235 2.198776 3.652172 1.108530 2.658423 3.493981 2.578256 4.068461 4.652186 4.884314 3.615609 4.209796 3.404355 4.514463 0.000000 5.940836 4.461801 4.002419 5.025796 2.180627 5.817664 2.699158 1.097409 3.446299 4.934637 2.179764 3.922506 3.441744 5.828923 6.167779 5.408478 6.774319 2.384290 0.000000 5.957898 5.609936 2.579364 3.972106 2.167351 4.568969 2.735026 3.435404 1.094831 5.116003 3.927085 2.189813 3.452936 4.208459 4.139466 4.822955 5.584760 3.825266 4.336509 0.000000 8.275560 6.943512 5.843754 7.130478 3.450853 7.852490 4.676081 2.177572 3.928040 7.306146 1.095520 3.445149 2.179869 7.823970 7.948046 7.472565 8.897363 4.747540 2.510124 5.022585 0.000000 8.301158 7.745425 4.986555 6.441951 3.446800 6.987958 4.705830 3.920915 2.173609 7.442884 3.442935 1.095814 2.180855 6.714098 6.508625 7.070925 8.039610 5.622508 5.018318 2.528235 4.348832 0.000000 9.236604 8.263042 6.211288 7.679608 3.933804 8.316695 5.413363 3.439808 3.442385 8.301963 2.179974 2.183630 1.095893 8.171705 8.083263 8.138008 9.410141 5.959651 4.347845 4.360610 2.511640 2.511366 0.000000 0.997123 2.397389 4.319679 3.292878 5.938093 4.260228 4.558233 6.564526 6.900659 1.971875 7.935881 8.211249 8.670769 3.377032 5.220275 4.562890 4.154311 4.053825 6.155657 6.753286 8.557472 9.011315 9.742331 0.000000 1.9205029 0.3485513 0.3194705 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= 148 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4616 LenP2D= 15794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.833149732062 -591.848688479079 -0.015538747017 -592.008468644518 -0.159780165440 -591.975035349015 0.033433295503 -592.076019453013 -0.100984103998 -592.082817103428 -0.006797650414 -592.083427211234 -0.000610107807 -592.083590185885 -0.000162974650 -592.083597643263 -0.000007457378 -592.083597211500 0.000000431763 -592.083596889772 0.000000321728 -592.083597351130 -0.000000461358 -592.083597358044 -0.000000006914 -592.083597369302 -0.000000011258 -592.083597370986 -0.000000001683 -592.083597371009 -0.000000000024 -592.083597371031 -0.000000000021 -592.083597371 17 5.897617564910e+02 -2.831412527851e+03 9.247109485017e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96299610e-01 -1.81048416e-01 -7.25127535e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.027399951 0.015965664 0.009157095 -0.036218308 -0.025136220 -0.054775807 0.005797348 -0.000083980 0.009741694 0.002653119 0.016933689 0.002618627 0.013333345 -0.004161017 -0.005466467 0.001548652 -0.009123251 0.009145508 -0.014952978 -0.001559026 -0.006535962 0.001368552 -0.002655927 -0.005024863 0.002948676 0.003841058 0.011633562 0.022043189 0.016646382 0.044392071 -0.007728725 -0.001446776 -0.008025293 0.001410487 0.003143690 0.009763152 -0.011867059 0.001077700 -0.001122447 -0.003444047 -0.013389061 -0.010944481 -0.001554969 0.001895056 0.002450474 -0.002744386 -0.001264596 -0.004597167 0.004861455 0.001016553 -0.000726630 0.002939909 0.001755839 0.002309647 0.002846211 -0.001719057 -0.003948361 0.002737070 -0.000567884 -0.000800960 -0.003228669 -0.000697930 -0.003449523 -0.001759121 0.001415698 0.004142444 -0.004798971 0.000686941 0.000546680 -0.003590732 -0.002573546 -0.000482994 0.054775807 0.012331142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.092510776082 -592.092585871849 -0.000075095767 -592.092584010232 0.000001861617 -592.092586681266 -0.000002671034 -592.092638407847 -0.000051726581 -592.092638230565 0.000000177282 -592.092638498556 -0.000000267991 -592.092638518987 -0.000000020431 -592.092638532360 -0.000000013373 -592.092638532944 -0.000000000584 -592.092638532986 -0.000000000041 -592.092638532994 -0.000000000008 -592.092638533 12 5.892080062485e+02 -2.815861993799e+03 9.172218255181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818978 -18.775934 -14.005324 -10.041882 -9.954544 -9.944661 -9.919857 -9.914149 -9.913971 -9.912496 -9.911339 -9.907682 -9.898335 -1.023686 -0.943855 -0.851992 -0.781308 -0.722347 -0.683085 -0.677906 -0.616473 -0.588928 -0.554130 -0.538560 -0.503630 -0.473711 -0.454500 -0.443222 -0.421535 -0.405804 -0.405677 -0.392828 -0.378307 -0.374682 -0.361696 -0.357134 -0.340184 -0.334640 -0.326831 -0.309670 -0.303605 -0.286631 -0.283291 -0.250189 -0.232017 -0.218946 -0.204944 -0.083102 -0.064582 -0.041962 0.000443 0.031866 0.095271 0.102182 0.107308 0.113827 0.118510 0.124028 0.129293 0.133898 0.146322 0.159518 0.163612 0.171296 0.172472 0.190762 0.207194 0.217984 0.220662 0.237262 0.245544 0.249818 0.258378 0.274755 0.280268 0.281823 0.308203 0.312763 0.326643 0.331741 0.342436 0.353990 0.359107 0.366345 0.377249 0.384650 0.386133 0.398895 0.402588 0.406494 0.410703 0.418960 0.440892 0.447147 0.454274 0.468205 0.482668 0.488520 0.500392 0.539704 0.566649 0.589312 0.591852 0.624219 0.626039 0.646252 0.651633 0.678534 0.680386 0.688335 0.724933 0.752847 0.794219 0.810162 0.832751 0.851088 0.900461 0.911869 0.920094 0.939951 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1.521652 1.571598 1.601021 1.421760 1.540022 1.763157 1.541184 1.642795 1.820497 1.625781 1.926547 1.587566 2.093698 2.116995 1.974719 2.054711 2.439234 1.829802 2.369367 2.964485 1.645536 1.901453 1.751841 1.868284 2.719990 2.269630 2.639936 2.664019 2.697205 2.312375 1.842123 2.494825 2.460786 2.250067 2.595789 2.683987 2.708852 2.675146 2.743139 2.685605 2.955424 2.926106 2.880734 2.834997 2.760270 2.874963 2.940373 2.960449 3.059055 2.696441 2.598712 2.623315 2.628833 2.676772 2.763132 2.790333 2.852796 2.685934 2.746384 3.051985 3.932493 4.556329 5.215192 57.411351 57.405519 57.411491 57.405802 57.404495 57.400677 57.379624 57.393475 57.394024 57.380138 80.067953 105.855073 105.841558 5.892080062485D+02 PT1343.100S 2018-03-21T06:57:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C H H H H H H H H H H H -0.408887 -0.217138 -0.033806 -0.246863 0.424829 -0.699590 -0.364626 -0.387949 -0.372418 0.169705 -0.229408 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13240 0.85934 0.95733 0.88624 1.15447 1.17353 1.10990 0.39158 0.41289 0.32961 1.13255 0.85914 0.97652 0.85625 1.12404 1.09621 1.15324 0.39912 0.34935 0.30135 1.15981 0.83028 0.88534 0.77865 0.91076 0.85998 1.12431 -0.03723 0.27120 0.26540 1.17434 0.81409 0.73826 0.59857 0.81657 0.93210 0.86148 0.05374 0.14115 0.09923 1.17438 0.81393 0.75817 0.42578 0.90274 0.78264 0.91533 -0.13551 0.19013 -0.25037 1.17426 0.81435 0.72886 0.68986 0.92758 0.85433 0.92323 0.22197 0.13043 0.21529 1.17446 0.81398 0.77241 0.55630 0.90935 0.73230 0.93162 0.02482 0.21787 0.21845 1.17441 0.81404 0.75421 0.55599 0.92184 0.75798 0.92449 0.06764 0.24523 0.15785 1.17440 0.81402 0.75515 0.56096 0.93418 0.74639 0.92429 0.09404 0.21393 0.14843 1.17473 0.81383 0.81205 0.26941 0.74477 0.74710 0.91793 0.13572 0.10355 0.11090 1.17441 0.81416 0.75587 0.51994 0.92226 0.76356 0.91995 0.04786 0.23061 0.07712 1.17442 0.81415 0.75601 0.52173 0.91678 0.76145 0.92600 -0.02054 0.24328 0.12624 1.17444 0.81417 0.75862 0.52471 0.93841 0.75296 0.90327 0.14545 0.22942 -0.01161 0.51158 0.22754 0.50735 0.24816 0.50783 0.25042 0.50935 0.26803 0.50955 0.24196 0.51470 0.25373 0.51115 0.21600 0.51575 0.25490 0.51566 0.25581 0.51563 0.25416 0.47251 0.15165 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.407287 -0.247780 -0.048504 -0.229540 0.422791 -0.680164 -0.351566 -0.373664 -0.365783 0.170009 -0.225735 -0.219513 -0.229831 0.260879 0.244481 0.241754 0.222616 0.248493 0.231570 0.272853 0.229347 0.228522 0.230211 0.375841 0.00000 -3.36303275e-02 1.70429053e-01 -1.03041928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0855 0.4332 -0.2619 0.5134 -61.2408 -80.9412 -71.2215 -0.0477 -1.3289 -3.2926 9.8937 -9.8067 -0.0870 -0.0477 -1.3289 -3.2926 -7.0348 34.6677 49.5807 7.8810 18.9636 -1.1486 0.9927 26.5477 22.7290 -21.9769 -3125.2690 -306.3923 -623.8836 143.5622 41.0311 183.2755 -19.1416 121.1853 -38.5074 -687.3773 -571.4627 -169.6919 -36.1711 58.6201 101.6324 0 -592.0926385 7.007E-9 3.136E-5 7.355734,-7.2910549,-0.064679,-0.0354486,-0.9880185,-2.4479976 C01 [X(C10H11N1O2)] -0.0336303 0.1704291 -0.1030419 @ -0.000017966 -0.000033206 -0.000013503 0.000044613 0.000081661 0.000120474 0.000023445 -0.000018272 0.000060070 0.000020282 0.000079530 -0.000108592 0.000002736 0.000021703 0.000013939 0.000001403 -0.000048743 0.000027611 -0.000037063 -0.000026898 -0.000045086 0.000021732 -0.000008779 -0.000006577 0.000022761 0.000003629 -0.000016408 -0.000046493 -0.000073672 -0.000059637 -0.000008881 0.000000148 0.000001215 -0.000003278 0.000001197 0.000004293 -0.000008333 0.000005315 -0.000011753 -0.000008851 -0.000020518 0.000017376 -0.000005242 0.000004139 0.000007457 -0.000006876 0.000003294 -0.000001039 -0.000006937 0.000007913 0.000008310 0.000020393 0.000002833 0.000003481 -0.000006651 0.000002334 -0.000002163 -0.000010674 0.000001846 0.000003580 0.000004065 -0.000003199 -0.000006234 -0.000001608 0.000010232 -0.000006154 0.000001377 0.000004338 -0.000002631 0.000006046 0.000003176 0.000011971 166.11249999999995 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000276778 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9514.inp" -scrdir="/scratch/" chk=000276778-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 000276778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000043 0.043987 0.016555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.138475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.3395226174 152 356 152 47 47 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 24 24 24 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 0 166.11249999999995 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322633 0.000000 3.527963 3.164920 0.000000 2.423275 2.492901 1.485526 0.000000 5.388093 4.432734 2.430532 3.823686 0.000000 3.490056 3.112782 2.459607 1.550765 4.617197 0.000000 3.984617 3.044734 1.306564 2.454910 1.479887 3.381290 0.000000 6.194761 4.939423 3.697923 4.953701 1.420705 5.732245 2.499628 0.000000 6.216265 5.573687 2.908651 4.392164 1.422583 5.063798 2.535283 2.453151 0.000000 1.402714 1.253911 2.557560 1.530396 4.377545 2.517383 2.905730 5.183395 5.294328 0.000000 7.553367 6.350090 4.886716 6.240043 2.459201 6.965020 3.802013 1.412026 2.832521 6.572890 0.000000 7.566177 6.850052 4.315168 5.799471 2.453802 6.421692 3.819886 2.825107 1.408206 6.655738 2.451451 0.000000 8.156295 7.184467 5.135291 6.596420 2.837912 7.261665 4.317490 2.446338 2.450762 7.207609 1.414010 1.418069 0.000000 2.386981 3.325765 2.086595 1.103456 4.453414 2.174778 3.213392 5.668875 4.802014 2.139483 6.889620 6.191385 7.112985 0.000000 4.369041 4.119558 2.610501 2.174039 4.658856 1.103035 3.670166 5.892640 4.796316 3.468691 6.990394 6.090795 7.076750 2.527663 0.000000 3.961684 2.874098 2.788621 2.193095 4.505696 1.103254 3.328232 5.433448 5.123132 2.748661 6.669493 6.414775 7.093997 3.092168 1.795456 0.000000 3.444679 3.447062 3.423439 2.200714 5.670396 1.104315 4.366587 6.762640 6.128596 2.796171 8.028395 7.497808 8.350703 2.489648 1.795346 1.797473 0.000000 3.698868 2.311407 2.125666 2.739235 2.198776 3.652172 1.108530 2.658423 3.493980 2.578256 4.068461 4.652186 4.884313 3.615609 4.209795 3.404355 4.514463 0.000000 5.940836 4.461801 4.002419 5.025796 2.180628 5.817664 2.699158 1.097410 3.446299 4.934637 2.179765 3.922506 3.441744 5.828923 6.167779 5.408477 6.774320 2.384290 0.000000 5.957898 5.609937 2.579365 3.972107 2.167351 4.568970 2.735027 3.435405 1.094831 5.116004 3.927086 2.189813 3.452935 4.208460 4.139467 4.822956 5.584760 3.825266 4.336510 0.000000 8.275560 6.943512 5.843754 7.130478 3.450853 7.852490 4.676081 2.177571 3.928041 7.306146 1.095519 3.445148 2.179869 7.823970 7.948045 7.472564 8.897362 4.747539 2.510124 5.022585 0.000000 8.301158 7.745426 4.986556 6.441952 3.446800 6.987959 4.705830 3.920915 2.173610 7.442884 3.442935 1.095814 2.180855 6.714099 6.508625 7.070926 8.039611 5.622508 5.018318 2.528235 4.348832 0.000000 9.236604 8.263043 6.211289 7.679609 3.933805 8.316696 5.413364 3.439809 3.442386 8.301963 2.179974 2.183630 1.095894 8.171706 8.083263 8.138008 9.410141 5.959651 4.347846 4.360610 2.511641 2.511366 0.000000 0.997123 2.397389 4.319678 3.292878 5.938092 4.260227 4.558233 6.564526 6.900658 1.971874 7.935881 8.211248 8.670768 3.377031 5.220275 4.562889 4.154311 4.053825 6.155657 6.753286 8.557472 9.011315 9.742331 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:6,13,11,12,8,9,7,4,5,10,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,13.1/rA:24OO1N2CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s4;s3s5;s5;s5;s1s2s4;s8;s9;s11s12;s4;s6;s6;s6;s7;s8;s9;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9205030 0.3485513 0.3194705 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= 5050 NPrTT= 25957 LenC2= 4616 LenP2D= 15794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.847467656058 -591.825857376718 0.021610279340 -591.991516398747 -0.165659022029 -591.936308012246 0.055208386502 -592.072089430053 -0.135781417808 -592.091030697438 -0.018941267385 -592.092324127740 -0.001293430302 -592.092576176504 -0.000252048764 -592.092593596653 -0.000017420149 -592.092596266421 -0.000002669768 -592.092636743731 -0.000040477310 -592.092636791346 -0.000000047614 -592.092636815173 -0.000000023827 -592.092636861152 -0.000000045980 -592.092636870251 -0.000000009098 -592.092636870771 -0.000000000520 -592.092636870817 -0.000000000046 -592.092636870830 -0.000000000013 -592.092636871 18 5.892080487736e+02 -2.815862077310e+03 9.172218690478e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 4.09D+02 1.55D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 8.92D+01 2.40D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 3.87D-01 8.00D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 8.64D-05 7.51D-04. 50 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.41D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 2.55D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 6.80D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.545 6.868 117.386 -3.122 -11.444 71.458 329.014 28.585 243.247 -16.532 -48.713 127.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.300S 2018-03-21T07:01:09.000+01:00 -18.81897 -18.77594 -14.00534 -10.04188 -9.95454 -9.94467 -9.91985 -9.91415 -9.91397 -9.91249 -9.91133 -9.90768 -9.89833 -1.02369 -0.94386 -0.85200 -0.78130 -0.72235 -0.68308 -0.67790 -0.61647 -0.58893 -0.55413 -0.53856 -0.50363 -0.47371 -0.45450 -0.44322 -0.42154 -0.40580 -0.40567 -0.39283 -0.37831 -0.37468 -0.36170 -0.35713 -0.34018 -0.33464 -0.32683 -0.30967 -0.30360 -0.28663 -0.28329 -0.25019 -0.23201 -0.21895 -0.20495 -0.08310 -0.06458 -0.04196 0.00044 0.03187 0.09527 0.10218 0.10730 0.11383 0.11851 0.12402 0.12930 0.13390 0.14632 0.15951 0.16361 0.17130 0.17249 0.19076 0.20718 0.21799 0.22065 0.23727 0.24554 0.24983 0.25839 0.27476 0.28027 0.28183 0.30823 0.31277 0.32668 0.33174 0.34245 0.35398 0.35911 0.36636 0.37725 0.38466 0.38616 0.39893 0.40260 0.40653 0.41065 0.41898 0.44088 0.44716 0.45430 0.46819 0.48268 0.48852 0.50037 0.53971 0.56664 0.58932 0.59185 0.62421 0.62603 0.64625 0.65163 0.67854 0.68039 0.68832 0.72494 0.75286 0.79423 0.81019 0.83276 0.85110 0.90046 0.91187 0.92010 0.93995 0.95603 0.96681 0.99804 1.01562 1.04496 1.07319 1.09556 1.11230 1.12266 1.14971 1.17882 1.22726 1.25529 1.29070 1.33527 1.47326 1.49031 1.62717 1.70053 22.27928 22.40077 22.50997 22.54986 22.56156 22.60269 22.62124 22.67249 22.68523 22.77059 31.53259 41.43990 41.53264 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.407332 -0.247774 -0.048381 -0.229790 0.422867 -0.680084 -0.351739 -0.373715 -0.365812 0.170164 -0.225756 -0.219516 -0.229855 0.260913 0.244482 0.241750 0.222606 0.248562 0.231592 0.272871 0.229352 0.228526 0.230228 0.375839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.031493 -0.247774 -0.048381 0.031123 0.422867 0.028755 -0.103177 -0.142123 -0.092941 0.170164 0.003596 0.009010 0.000373 0.00000 -3.76416501e-02 -1.19923829e-01 -1.58221839e-01 1.93545140e+02 6.86812009e+00 1.17385802e+02 -3.12155481e+00 -1.14441388e+01 7.14583438e+01 -5.4046 -0.0011 -0.0009 0.0006 1.5486 3.8915 28.9374 33.1255 78.3566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8850 33.1093 78.3463 91.6510 118.5957 162.2006 234.2681 245.9653 265.4194 312.5861 357.2544 400.8571 405.3301 486.2232 525.6154 590.9291 611.8839 614.3583 669.5255 700.0744 723.9951 770.5270 779.5840 854.8754 858.9437 886.8877 932.0805 987.2305 988.9220 993.3493 1007.9418 1015.6464 1023.7531 1028.5729 1076.1492 1083.1643 1118.7616 1171.9667 1180.6062 1235.7062 1237.6248 1289.7213 1312.5516 1355.8240 1375.7489 1382.8219 1400.2757 1441.1062 1462.1643 1474.1636 1482.1941 1584.2663 1609.0155 1622.4972 1647.3058 2983.7703 2996.0448 3047.3677 3100.1491 3110.2188 3119.4440 3129.0007 3142.9493 3157.4503 3167.7691 3492.8731 3.7459 7.4579 4.2727 5.4594 3.7105 6.0252 1.8204 1.5242 2.8446 5.1651 4.8676 5.8074 2.8288 3.3688 3.5030 4.9646 1.4667 5.9478 2.9860 1.7977 4.7010 1.7606 2.9428 3.8670 1.2509 3.1870 1.3702 1.4094 5.9853 1.5239 1.3823 2.9203 2.1265 2.3354 1.7650 1.7467 1.9516 1.0666 1.1073 1.7323 2.0773 1.3067 1.4166 1.5567 2.0221 1.2808 2.4126 2.1480 1.0441 1.0571 2.3875 6.3147 6.0810 7.2218 7.0682 1.0878 1.0341 1.0852 1.1004 1.1013 1.0871 1.0872 1.0920 1.0959 1.1005 1.0638 0.0018 0.0048 0.0155 0.0270 0.0307 0.0934 0.0589 0.0543 0.1181 0.2973 0.3660 0.5498 0.2738 0.4692 0.5702 1.0214 0.3235 1.3227 0.7886 0.5191 1.4518 0.6159 1.0538 1.6651 0.5437 1.4770 0.7014 0.8093 3.4487 0.8860 0.8274 1.7748 1.3132 1.4557 1.2043 1.2075 1.4392 0.8632 0.9094 1.5585 1.8747 1.2806 1.4379 1.6860 2.2549 1.4430 2.7871 2.6283 1.3151 1.3536 3.0903 9.3380 9.2757 11.2012 11.3008 5.7062 5.4688 5.9375 6.2313 6.2769 6.2326 6.2715 6.3555 6.4372 6.5068 7.6469 0.6669 2.7572 0.6792 0.7654 6.7513 0.8058 2.5796 3.3940 8.8703 2.8857 1.6647 2.6003 0.0730 39.9264 12.5162 13.0675 123.6873 3.4292 26.4642 51.8963 20.8161 42.8466 17.2313 7.7757 0.0868 3.8947 0.3238 4.5365 0.6213 24.7820 11.0623 17.6368 4.4098 341.3044 40.6054 12.1029 14.3291 2.0424 6.1223 0.3542 35.3765 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