Gaussian 09 GINC-KIMIK2027 CBGUSER 000266796 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000266796.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 000266796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 6 8 6 9 5 5 14 7 15 10 11 9 16 17 18 19 12 20 13 21 14 22 14 23 1.4348 1.4527 1.4349 1.4527 1.2205 1.2205 1.4807 1.5179 1.1091 1.4013 1.4013 1.5358 1.1023 1.1016 1.1016 1.1023 1.3947 1.0938 1.3947 1.0938 1.4034 1.0954 1.4034 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 7 7 12 7 7 13 10 10 14 11 11 14 5 5 12 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 14 14 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 12 13 13 108.5313 108.5321 124.7443 117.6278 117.6278 105.807 111.2902 107.1564 111.2882 107.155 113.7123 119.6579 119.6609 120.6615 105.0239 104.3278 107.375 114.5891 113.8335 110.7898 105.0243 107.3773 104.3296 113.8348 114.5866 110.7871 119.9335 119.5625 120.5017 119.9341 119.5613 120.5023 119.0215 121.0666 119.9119 119.0211 121.0677 119.9111 119.2863 119.2859 121.4277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 12 13 12 13 10 11 10 11 10 11 12 20 12 20 13 21 13 21 2 18 19 2 18 19 2 18 19 14 22 14 22 14 23 14 23 5 13 5 13 5 12 5 12 26.2911 -94.7256 140.3845 -16.0612 -136.9395 105.4299 -26.2883 94.7296 -140.3827 16.0536 -105.4403 136.9302 -0.026 -179.9103 179.8977 0.0134 -31.9344 149.6709 -149.6833 31.9219 89.1928 -89.2019 -178.1293 2.4236 0.2491 -179.1981 178.1297 -2.4224 -0.2486 179.1993 0.0044 117.1748 -113.863 113.8704 -128.9591 0.0031 -117.1624 0.0081 128.9703 -0.0653 179.947 179.3766 -0.6111 0.0643 -179.9489 -179.3783 0.6084 179.9992 -0.119 -0.013 179.8688 -179.9987 0.1195 0.0144 -179.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4806 LenP2D= 16711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.82D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00528 0.00561 0.00624 0.01122 0.01451 0.01645 0.02050 0.02088 0.02090 0.02108 0.02111 0.02125 0.02125 0.04403 0.04661 0.05480 0.05674 0.06312 0.08258 0.09532 0.09646 0.10297 0.11102 0.11257 0.11814 0.15961 0.15989 0.16000 0.16007 0.16628 0.20217 0.21968 0.21993 0.22156 0.23822 0.24986 0.25000 0.25003 0.26924 0.28185 0.31236 0.32144 0.33189 0.33425 0.33500 0.33508 0.33944 0.34195 0.34311 0.34379 0.34528 0.35224 0.37618 0.38336 0.38915 0.41884 0.42022 0.45180 0.45202 0.45759 0.47958 0.72507 0.95162 RFO step: Lambda=-1.74573287D-06. 1 2 3 0.00142290 0.00000116 0.00000000 0.00000649 0.00000642 0.00000642 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 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 D50 D51 D52 D53 D54 D55 2.76813 2.81004 2.76755 2.81042 2.44100 2.44095 2.80840 2.89679 2.08409 2.67899 2.67868 2.95252 2.07991 2.08950 2.08963 2.07992 2.66205 2.06822 2.66232 2.06826 2.66806 2.06542 2.66794 2.06543 1.83725 1.83793 2.16432 2.05941 2.05945 1.84281 1.95800 1.86968 1.95961 1.86938 1.95728 2.09402 2.09623 2.09233 1.83306 1.85643 1.92026 1.98343 1.94604 1.92004 1.83276 1.92022 1.85660 1.94623 1.98367 1.91977 2.10200 2.07645 2.10468 2.10193 2.07682 2.10438 2.06844 2.12941 2.08533 2.06849 2.12938 2.08531 2.07488 2.07514 2.13317 0.63713 -1.50265 2.62546 -0.38299 -2.49083 1.71338 -0.63582 1.50293 -2.62435 0.37960 -1.71681 2.48763 -0.00205 3.14028 3.13872 -0.00214 -0.56267 2.61626 -2.63482 0.54411 1.54247 -1.56179 -3.10795 0.04493 -0.00361 -3.13391 3.10865 -0.04329 0.00435 3.13560 0.00217 2.08123 -2.01990 2.02410 -2.18003 0.00203 -2.07701 0.00204 2.18410 0.00141 -3.13877 3.13153 -0.00866 -0.00287 3.13760 -3.13395 0.00652 -3.14076 0.00006 -0.00054 3.14029 3.14149 0.00066 0.00099 -3.13984 -0.00003 0.00037 -0.00005 0.00039 -0.00044 -0.00044 -0.00038 0.00000 0.00002 0.00005 0.00005 -0.00012 -0.00004 -0.00001 -0.00001 -0.00003 -0.00013 0.00000 -0.00012 0.00000 0.00010 0.00006 0.00009 0.00006 0.00002 0.00002 0.00015 -0.00008 -0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00010 -0.00006 -0.00004 0.00009 -0.00006 -0.00003 0.00007 0.00009 -0.00016 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00022 -0.00004 0.00023 -0.00022 -0.00022 -0.00069 0.00002 -0.00022 -0.00004 -0.00007 0.00009 -0.00013 -0.00004 -0.00002 -0.00013 -0.00005 0.00003 -0.00005 0.00002 0.00030 -0.00001 0.00028 -0.00001 -0.00029 -0.00028 -0.00031 0.00016 0.00015 0.00001 0.00009 -0.00019 0.00006 -0.00006 0.00008 0.00009 0.00000 -0.00008 -0.00006 -0.00063 -0.00024 0.00070 -0.00026 0.00042 -0.00002 -0.00024 -0.00068 -0.00022 0.00068 0.00041 -0.00002 -0.00003 0.00005 0.00001 -0.00012 0.00011 0.00042 -0.00015 -0.00027 0.00040 -0.00015 -0.00025 0.00038 0.00035 -0.00073 0.00106 0.00093 0.00090 -0.00066 -0.00112 -0.00112 -0.00096 -0.00081 -0.00072 0.00043 0.00083 0.00086 0.00026 0.00013 -0.00005 -0.00018 -0.00028 -0.00050 -0.00040 -0.00062 -0.00041 -0.00063 -0.00013 -0.00019 0.00009 0.00003 0.00009 0.00033 -0.00013 0.00011 0.00014 -0.00028 0.00063 -0.00031 -0.00072 0.00019 0.00060 0.00018 0.00109 0.00002 -0.00006 0.00008 0.00000 0.00006 0.00017 -0.00018 -0.00007 -0.00023 -0.00009 -0.00015 -0.00001 0.00019 0.00005 0.00008 -0.00005 -0.00011 0.00102 -0.00016 0.00112 -0.00046 -0.00046 -0.00091 -0.00008 0.00023 0.00015 0.00017 -0.00047 -0.00006 -0.00003 -0.00005 -0.00004 -0.00036 -0.00001 -0.00032 -0.00002 0.00008 0.00023 0.00008 0.00022 -0.00001 0.00016 0.00076 -0.00041 -0.00035 -0.00002 -0.00029 0.00022 -0.00014 0.00041 -0.00013 -0.00004 0.00010 -0.00007 -0.00007 0.00034 0.00029 -0.00002 -0.00056 0.00008 -0.00005 0.00021 0.00041 -0.00060 0.00002 0.00007 -0.00006 0.00034 -0.00028 -0.00004 0.00019 -0.00015 0.00027 -0.00026 0.00000 0.00023 -0.00027 0.00003 0.00012 0.00021 -0.00033 0.00028 0.00063 0.00083 -0.00070 -0.00080 -0.00125 0.00028 -0.00017 -0.00014 -0.00070 -0.00007 -0.00050 -0.00014 0.00008 0.00029 0.00051 -0.00101 -0.00076 -0.00069 -0.00044 -0.00103 -0.00078 0.00011 0.00033 -0.00014 0.00009 -0.00003 -0.00030 0.00022 -0.00005 0.00087 0.00077 0.00040 0.00122 0.00113 0.00075 0.00086 0.00076 0.00038 -0.00010 0.00034 -0.00032 0.00012 -0.00007 -0.00039 0.00020 -0.00012 0.00048 0.00025 0.00005 -0.00018 -0.00040 -0.00017 -0.00009 0.00014 -0.00014 0.00124 -0.00021 0.00135 -0.00068 -0.00068 -0.00160 -0.00007 0.00001 0.00011 0.00010 -0.00037 -0.00019 -0.00007 -0.00007 -0.00017 -0.00040 0.00002 -0.00037 0.00001 0.00038 0.00022 0.00036 0.00021 -0.00034 -0.00017 0.00045 -0.00025 -0.00020 -0.00003 -0.00020 0.00003 -0.00007 0.00035 -0.00005 0.00005 0.00010 -0.00015 -0.00015 -0.00029 0.00006 0.00068 -0.00082 0.00050 -0.00008 -0.00002 -0.00027 -0.00082 0.00070 0.00048 -0.00008 0.00031 -0.00023 -0.00003 0.00007 -0.00004 0.00069 -0.00041 -0.00028 0.00063 -0.00042 -0.00021 0.00050 0.00056 -0.00106 0.00133 0.00156 0.00172 -0.00135 -0.00191 -0.00238 -0.00067 -0.00098 -0.00085 -0.00027 0.00077 0.00036 0.00012 0.00021 0.00024 0.00033 -0.00130 -0.00127 -0.00108 -0.00105 -0.00144 -0.00141 -0.00002 0.00014 -0.00005 0.00012 0.00006 0.00003 0.00009 0.00006 0.00101 0.00050 0.00103 0.00091 0.00040 0.00093 0.00145 0.00094 0.00148 -0.00007 0.00029 -0.00024 0.00012 -0.00001 -0.00022 0.00002 -0.00019 0.00025 0.00016 -0.00010 -0.00019 -0.00021 -0.00012 0.00000 0.00009 2.76799 2.81128 2.76734 2.81177 2.44032 2.44028 2.80680 2.89672 2.08410 2.67910 2.67879 2.95214 2.07971 2.08943 2.08956 2.07975 2.66165 2.06824 2.66194 2.06826 2.66845 2.06564 2.66829 2.06564 1.83691 1.83776 2.16477 2.05916 2.05925 1.84278 1.95781 1.86971 1.95954 1.86973 1.95723 2.09407 2.09633 2.09218 1.83291 1.85614 1.92032 1.98411 1.94522 1.92054 1.83267 1.92020 1.85632 1.94541 1.98437 1.92026 2.10192 2.07676 2.10444 2.10190 2.07690 2.10434 2.06913 2.12900 2.08505 2.06912 2.12896 2.08510 2.07538 2.07570 2.13211 0.63846 -1.50109 2.62718 -0.38434 -2.49274 1.71100 -0.63649 1.50195 -2.62520 0.37933 -1.71605 2.48799 -0.00193 3.14049 3.13896 -0.00181 -0.56397 2.61499 -2.63590 0.54306 1.54103 -1.56320 -3.10797 0.04508 -0.00366 -3.13379 3.10871 -0.04326 0.00444 3.13566 0.00318 2.08172 -2.01887 2.02501 -2.17962 0.00297 -2.07556 0.00299 2.18558 0.00134 -3.13849 3.13129 -0.00853 -0.00287 3.13738 -3.13393 0.00633 -3.14051 0.00022 -0.00064 3.14009 3.14128 0.00054 0.00099 -3.13975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000093 0.006164 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663562e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 6 8 6 9 5 5 14 7 15 10 11 9 16 17 18 19 12 20 13 21 14 22 14 23 1.4648 1.487 1.4645 1.4872 1.2917 1.2917 1.4861 1.5329 1.1029 1.4177 1.4175 1.5624 1.1006 1.1057 1.1058 1.1006 1.4087 1.0945 1.4088 1.0945 1.4119 1.093 1.4118 1.093 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 7 7 12 7 7 13 10 10 14 11 11 14 5 5 12 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 14 14 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 12 13 13 105.2665 105.3056 124.0066 117.9955 117.9979 105.585 112.1853 107.1247 112.2775 107.1077 112.1441 119.9787 120.105 119.8818 105.0264 106.3654 110.0228 113.6424 111.4997 110.01 105.0093 110.0204 106.3751 111.5109 113.6559 109.9949 120.4359 118.9718 120.5891 120.4319 118.9932 120.5722 118.513 122.0064 119.4805 118.5156 122.0047 119.4796 118.8817 118.8969 122.2214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 12 13 12 13 10 11 10 11 10 11 12 20 12 20 13 21 13 21 2 18 19 2 18 19 2 18 19 14 22 14 22 14 23 14 23 5 13 5 13 5 12 5 36.5048 -86.0953 150.4276 -21.944 -142.7138 98.1693 -36.4296 86.1115 -150.3642 21.7492 -98.3662 142.5306 -0.1176 179.9247 179.8352 -0.1225 -32.2385 149.9007 -150.964 31.1752 88.3769 -89.484 -178.0725 2.5745 -0.2068 -179.5598 178.1124 -2.4802 0.2495 179.6569 0.1244 119.2456 -115.7315 115.9724 -124.9064 0.1165 -119.0041 0.1171 125.14 0.0809 -179.8385 179.4233 -0.496 -0.1642 179.7713 -179.5622 0.3734 -179.9525 0.0037 -0.0311 179.9251 179.9941 0.0379 0.0569 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288948 0.000000 6.908337 7.257786 0.000000 7.257739 6.908301 2.162673 0.000000 6.447091 6.447098 1.220500 1.220500 0.000000 1.434845 1.434874 6.430532 6.430540 5.772999 0.000000 2.438094 2.438089 4.941312 4.941306 4.255561 1.517878 0.000000 1.452709 2.371848 7.470692 7.689652 6.963079 2.343948 3.195231 0.000000 2.371859 1.452686 7.689836 7.470625 6.963140 2.343965 3.195264 1.535797 0.000000 2.823525 3.680550 4.130146 4.724902 3.764286 2.524429 1.401342 3.685241 4.161894 0.000000 3.680519 2.823490 4.724899 4.130134 3.764279 2.524465 1.401338 4.161743 3.685159 2.435241 0.000000 4.194370 4.816266 2.736932 3.575650 2.489018 3.807979 2.420638 4.906873 5.276150 1.394704 2.811932 0.000000 4.816236 4.194343 3.575654 2.736927 2.489019 3.808001 2.420636 5.276005 4.906823 2.811939 1.394697 2.448132 0.000000 5.006152 5.006159 2.314777 2.314777 1.480703 4.292355 2.774858 5.572804 5.572861 2.411233 2.411229 1.403439 1.403447 0.000000 2.056144 2.056150 6.925400 6.925472 6.282026 1.109094 2.210891 3.195941 3.195928 3.088775 3.088878 4.339559 4.339633 4.829666 0.000000 2.029299 3.119830 8.464942 8.772613 8.012928 3.142263 4.190281 1.102323 2.232192 4.601830 5.210575 5.866157 6.357404 6.623061 3.763837 0.000000 2.068772 3.135725 6.945373 7.313163 6.538209 2.953762 3.323056 1.101650 2.222530 3.500929 4.261826 4.538139 5.150975 5.254049 3.926884 1.814058 0.000000 3.135830 2.068775 7.313583 6.945417 6.538448 2.953883 3.323241 2.222540 1.101642 4.262190 3.500931 5.151344 4.538197 5.254286 3.926957 3.040110 2.426126 0.000000 3.119783 2.029321 8.772834 8.464954 8.013043 3.142267 4.190329 2.232181 1.102347 5.210707 4.601824 6.357556 5.866183 6.623165 3.763789 2.453133 3.040150 1.814043 0.000000 2.492666 4.011200 4.809349 5.697479 4.651954 2.717460 2.161610 3.485690 4.333235 1.093780 3.421100 2.165671 3.905550 3.409974 3.179397 4.216446 3.292119 4.616015 5.325754 0.000000 4.011140 2.492573 5.697489 4.809352 4.651961 2.717501 2.161600 4.333011 3.485483 3.421098 1.093787 3.905550 2.165677 3.409984 3.179549 5.325581 4.615576 3.291905 4.216342 4.314791 0.000000 4.857185 5.788200 2.427558 3.906049 2.695784 4.695645 3.421356 5.579697 6.146829 2.172992 3.907206 1.095411 3.435134 2.168597 5.181719 6.458141 5.093688 6.037633 7.234001 2.515160 5.000876 0.000000 5.788160 4.857152 3.906035 2.427536 2.695768 4.695684 3.421358 6.146634 5.579594 3.907212 2.172996 3.435126 1.095410 2.168596 5.181840 7.233811 6.037188 5.093640 6.458135 5.000874 2.515184 4.329911 0.000000 2.0174952 0.3344979 0.3081547 -10.01732 -9.97154 -9.96826 -9.96817 -9.93870 -9.93751 -9.93749 -9.93105 -9.93102 -1.17403 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1.22521 1.28833 1.36140 1.36363 1.45264 1.56550 1.73396 1.75397 1.79937 22.24321 22.44728 22.50459 22.55029 22.55990 22.56151 22.62629 22.70266 22.76875 31.33451 41.46802 41.51789 41.52444 41.59304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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1.13234 0.85938 0.94580 0.89070 1.22368 1.11853 1.09349 0.38018 0.31124 0.30309 1.13260 0.85893 0.98210 0.90687 1.25436 1.08092 1.01460 0.36601 0.28272 0.30643 1.13260 0.85893 0.98209 0.90687 1.28765 0.98200 1.08023 0.38566 0.22435 0.34515 1.15950 0.83052 0.90156 0.55914 1.03175 0.97125 0.98026 0.19567 0.09718 0.23457 1.17452 0.81389 0.76308 0.55949 0.86808 0.74863 0.89181 0.06137 0.11787 0.14628 1.17439 0.81390 0.76470 0.38966 0.90485 0.89664 0.79804 -0.08598 -0.13326 0.10338 1.17439 0.81420 0.75210 0.59447 0.92727 0.81469 0.86306 0.18825 0.08163 0.11134 1.17439 0.81420 0.75210 0.59444 0.93474 0.92820 0.74209 0.19221 0.11616 0.07270 1.17436 0.81401 0.75176 0.56156 0.91559 0.91332 0.80052 0.04172 0.18931 0.18826 1.17436 0.81401 0.75175 0.56158 0.91976 0.90505 0.80462 0.05652 0.14229 0.22064 1.17436 0.81403 0.75477 0.55267 0.93077 0.89414 0.79973 0.10681 0.11926 0.20355 1.17436 0.81403 0.75478 0.55265 0.92537 0.91101 0.78826 0.09520 0.15660 0.17780 1.17437 0.81397 0.76952 0.35644 0.78346 0.93407 0.86865 -0.02473 -0.13524 0.11511 0.51306 0.22576 0.51521 0.24485 0.51705 0.25707 0.51705 0.25708 0.51521 0.24491 0.51058 0.21040 0.51057 0.21035 0.50672 0.20867 0.50671 0.20870 5.1370 0.1637 0.8048 5.2023 -94.5134 -80.5360 -78.4172 5.6837 8.7204 0.8031 -10.0245 3.9529 6.0716 5.6837 8.7204 0.8031 99.2287 -3.6497 9.9138 -12.4929 -3.1342 16.2515 -7.7953 -4.0187 3.2633 3.7192 -3674.2481 -487.9219 -312.2049 187.2155 196.0561 124.6462 50.4877 35.7513 66.4808 -712.9285 -626.5275 -125.9955 52.7629 10.6941 9.7183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333085 0.000000 7.027090 7.399187 0.000000 7.394670 7.028937 2.281090 0.000000 6.527836 6.530976 1.291719 1.291696 0.000000 1.464830 1.464522 6.525810 6.526647 5.819449 0.000000 2.488242 2.489332 5.024453 5.024613 4.287019 1.532916 0.000000 1.487009 2.420005 7.403093 7.633549 6.855824 2.346064 3.118588 0.000000 2.420125 1.487211 7.643991 7.400572 6.859830 2.346592 3.120693 1.562404 0.000000 2.887700 3.751654 4.183983 4.806725 3.781423 2.555651 1.417661 3.605501 4.105292 0.000000 3.747674 2.886449 4.806825 4.184443 3.781656 2.557134 1.417499 4.092449 3.596453 2.453857 0.000000 4.272426 4.903487 2.776067 3.653314 2.495782 3.854343 2.453060 4.816872 5.205614 1.408698 2.837525 0.000000 4.899216 4.272857 3.653387 2.776393 2.495921 3.855417 2.452992 5.193835 4.811139 2.837432 1.408838 2.472295 0.000000 5.081953 5.084718 2.383139 2.383149 1.486140 4.333356 2.800879 5.470193 5.473855 2.424185 2.424282 1.411877 1.411812 0.000000 2.076868 2.076381 6.987357 6.992363 6.297841 1.102851 2.200135 3.248989 3.249026 3.088689 3.098107 4.353296 4.360333 4.840044 0.000000 2.084444 3.171065 8.397632 8.717344 7.911267 3.201816 4.159684 1.100640 2.243160 4.563321 5.170559 5.800842 6.292975 6.537103 3.919230 0.000000 2.135356 3.176571 6.768615 7.147355 6.321518 2.926062 3.176169 1.105717 2.220365 3.341179 4.106287 4.350399 4.966149 5.044822 3.929262 1.807456 0.000000 3.178530 2.135552 7.165480 6.766745 6.329920 2.928318 3.181331 2.220556 1.105783 4.126922 3.329198 4.986143 4.343361 5.052771 3.930857 3.011077 2.373114 0.000000 3.169565 2.084748 8.729002 8.397136 7.916769 3.201345 4.161595 2.243327 1.100644 5.181884 4.556534 6.304444 5.797151 6.541829 3.917822 2.445417 3.012193 1.807346 0.000000 2.544700 4.072609 4.855541 5.784178 4.672025 2.739379 2.170413 3.427373 4.304395 1.094456 3.438701 2.179770 3.931685 3.425196 3.174558 4.205389 3.182362 4.521075 5.319213 0.000000 4.068380 2.540548 5.784220 4.855844 4.672135 2.742241 2.170516 4.286315 3.408919 3.438899 1.094475 3.931814 2.179732 3.425182 3.190595 5.303695 4.493904 3.154858 4.190132 4.330933 0.000000 4.942147 5.878962 2.428583 3.972830 2.690410 4.746985 3.455711 5.497938 6.085790 2.193424 3.930081 1.092973 3.450839 2.169524 5.201345 6.397245 4.921459 5.880716 7.182032 2.544992 5.024477 0.000000 5.873733 4.941483 3.973066 2.429071 2.690649 4.748518 3.455629 6.069609 5.487168 3.929993 2.193540 3.450849 1.092980 2.169461 5.211755 7.166246 5.854394 4.906032 6.388957 5.024353 2.544836 4.333515 0.000000 1.9098704 0.3321969 0.3060255 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4809 LenP2D= 16675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.34D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.718696328897 -702.825179499643 -0.106483170746 -702.993981583360 -0.168802083718 -703.004351070644 -0.010369487284 -703.014945762358 -0.010594691714 -703.016091485732 -0.001145723374 -703.016188448246 -0.000096962514 -703.016190351108 -0.000001902862 -703.016272918550 -0.000082567442 -703.016269681326 0.000003237224 -703.016273156580 -0.000003475254 -703.016273227973 -0.000000071393 -703.016273251804 -0.000000023831 -703.016273252935 -0.000000001131 -703.016273252988 -0.000000000053 -703.016273252993 -0.000000000005 -703.016273253 16 7.008153913037e+02 -3.387864777253e+03 1.112560249564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02106518e+00 6.44228086e-02 3.16641982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001571143 -0.026353386 -0.005045147 0.003514586 0.009989328 -0.024704220 -0.045173754 -0.069496473 0.048588415 -0.037224933 0.082235122 -0.032844367 0.067287033 -0.010429837 -0.012893864 -0.005173712 -0.003588233 -0.007191329 0.008357652 -0.002796033 -0.004477081 0.004403788 -0.007054647 0.012518191 0.005666789 0.014019057 0.001283642 0.002687735 -0.008657171 0.002993632 0.003531510 0.006996389 -0.005396089 -0.010918901 -0.006864709 0.006827366 -0.010020572 0.010350092 -0.002399808 0.008919101 -0.001355925 -0.001713785 -0.004281253 0.001138033 0.001701899 0.001061215 0.004907002 0.004392731 0.002590280 0.005150967 0.004817745 0.002342138 0.000944117 0.007058178 0.000835201 0.000853628 0.006559917 0.000583141 0.000163022 -0.000377355 0.000499018 -0.000425699 -0.000100305 -0.000446002 0.001732677 -0.000659788 -0.000611202 -0.001457321 0.001061423 0.082235122 0.019514240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.034400146089 -703.034497691041 -0.000097544952 -703.034495438189 0.000002252852 -703.034499823746 -0.000004385557 -703.034541382416 -0.000041558671 -703.034540452899 0.000000929517 -703.034541502163 -0.000001049264 -703.034541082702 0.000000419461 -703.034541652450 -0.000000569749 -703.034541709330 -0.000000056880 -703.034541709350 -0.000000000020 -703.034541709377 -0.000000000027 -703.034541709377 0.000000000000 -703.034541709 13 6.999066923538e+02 -3.365696623754e+03 1.102089266614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804402 -18.804392 -18.793820 -18.793800 -14.214925 -10.021294 -9.982609 -9.970404 -9.970331 -9.949527 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13246 0.85927 0.95381 0.90699 1.24964 1.10791 1.03655 0.41322 0.36807 0.22895 1.13246 0.85927 0.95377 0.90692 1.22884 1.11111 1.05431 0.39674 0.31635 0.29722 1.13277 0.85882 0.99163 0.93079 1.23505 1.05483 0.99496 0.38453 0.30098 0.32210 1.13277 0.85882 0.99162 0.93078 1.27312 0.93802 1.07371 0.40510 0.23796 0.36457 1.15967 0.83046 0.89556 0.64664 1.00311 0.94590 0.95680 0.18672 0.09989 0.24910 1.17457 0.81387 0.76032 0.58122 0.84678 0.74737 0.89134 0.06154 0.12038 0.15429 1.17443 0.81394 0.76266 0.41486 0.89428 0.89015 0.79253 -0.08199 -0.12539 0.10894 1.17443 0.81420 0.74915 0.60932 0.94825 0.79019 0.84471 0.20372 0.07721 0.10876 1.17443 0.81420 0.74914 0.60948 0.95435 0.91578 0.71287 0.20816 0.11957 0.06232 1.17438 0.81403 0.75182 0.57248 0.90704 0.91160 0.79469 0.04039 0.18484 0.18773 1.17438 0.81403 0.75178 0.57276 0.91162 0.89954 0.80219 0.05645 0.13760 0.22046 1.17439 0.81404 0.75574 0.55982 0.92379 0.89108 0.79815 0.10994 0.11500 0.20282 1.17439 0.81404 0.75575 0.55972 0.91745 0.91109 0.78442 0.09864 0.15250 0.17655 1.17441 0.81400 0.76985 0.36550 0.77320 0.93197 0.86397 -0.05238 -0.13290 0.11423 0.51388 0.21639 0.51509 0.24337 0.51495 0.26255 0.51494 0.26259 0.51511 0.24334 0.50998 0.21302 0.50993 0.21271 0.50639 0.20571 0.50639 0.20578 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 O O O O N C C C C C C C C C H H H H H H H H H -0.256868 -0.256986 -0.206444 -0.206460 0.026149 -0.151684 0.355608 -0.319949 -0.320290 -0.338997 -0.340818 -0.344764 -0.344538 0.378147 0.269738 0.241539 0.222500 0.222470 0.241552 0.277002 0.277362 0.287897 0.287835 0.00000 1.94304692e+00 8.14022587e-02 3.34836716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9387 0.2069 0.8511 5.0158 -98.5308 -80.6206 -78.5897 6.7718 10.2794 0.6880 -12.6171 5.2931 7.3240 6.7718 10.2794 0.6880 84.5330 -2.6312 10.4965 -14.3727 -0.5392 20.0806 -7.8568 -4.3057 3.1568 5.2879 -3748.4920 -510.9920 -331.4695 225.1192 263.3416 143.3048 46.5564 67.3357 64.7223 -721.4258 -631.9567 -132.4149 50.7009 21.3228 12.7052 0 -703.0345417 2.915E-9 1.68E-4 -9.3805415,3.9353127,5.4452288,5.0346568,7.6425064,0.5115357 C01 [X(C9H9N1O4)] 1.9430469 0.0814023 0.3348367 @ -0.000097084 -0.000198321 -0.000290925 -0.000142360 -0.000149573 -0.000334292 0.000291901 0.000253102 -0.000235453 0.000254815 -0.000354499 0.000083790 -0.000178653 0.000046415 0.000063212 0.000052312 0.000039085 -0.000007640 0.000066757 0.000006978 0.000006436 0.000151350 0.000281452 0.000286069 0.000168894 0.000066967 0.000420662 -0.000123343 -0.000054328 0.000056435 -0.000131773 0.000106256 -0.000005743 0.000314259 0.000017757 -0.000125668 0.000288780 -0.000138171 -0.000029239 -0.000701025 0.000119389 0.000135572 -0.000020871 -0.000031452 -0.000010690 -0.000042821 -0.000011591 -0.000014167 -0.000023193 0.000060840 -0.000033803 -0.000021557 -0.000055075 0.000030040 -0.000032149 -0.000010340 -0.000021657 -0.000028666 -0.000008840 0.000017861 -0.000007579 0.000003123 -0.000000361 -0.000025630 -0.000042459 0.000032592 -0.000012361 0.000053286 -0.000023031 186.10059999999993 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266796 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20655.inp" -scrdir="/scratch/" chk=000266796-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000695 0.000167 0.036569 0.009449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.616814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6661215977 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333085 0.000000 7.027090 7.399187 0.000000 7.394671 7.028938 2.281090 0.000000 6.527836 6.530976 1.291719 1.291696 0.000000 1.464830 1.464523 6.525810 6.526647 5.819449 0.000000 2.488242 2.489332 5.024453 5.024613 4.287018 1.532916 0.000000 1.487009 2.420006 7.403093 7.633550 6.855824 2.346064 3.118588 0.000000 2.420125 1.487211 7.643990 7.400572 6.859829 2.346592 3.120693 1.562404 0.000000 2.887700 3.751654 4.183983 4.806725 3.781422 2.555651 1.417661 3.605501 4.105291 0.000000 3.747674 2.886448 4.806826 4.184443 3.781656 2.557134 1.417499 4.092449 3.596453 2.453856 0.000000 4.272426 4.903487 2.776067 3.653314 2.495782 3.854343 2.453060 4.816872 5.205614 1.408698 2.837525 0.000000 4.899216 4.272858 3.653387 2.776393 2.495921 3.855417 2.452992 5.193836 4.811139 2.837431 1.408839 2.472295 0.000000 5.081953 5.084718 2.383139 2.383150 1.486140 4.333355 2.800879 5.470193 5.473855 2.424184 2.424282 1.411877 1.411811 0.000000 2.076867 2.076381 6.987357 6.992363 6.297841 1.102850 2.200135 3.248988 3.249025 3.088689 3.098106 4.353296 4.360333 4.840043 0.000000 2.084444 3.171065 8.397632 8.717344 7.911267 3.201816 4.159684 1.100640 2.243160 4.563321 5.170558 5.800842 6.292975 6.537102 3.919230 0.000000 2.135356 3.176571 6.768614 7.147355 6.321517 2.926062 3.176169 1.105718 2.220365 3.341179 4.106287 4.350399 4.966149 5.044822 3.929262 1.807456 0.000000 3.178530 2.135552 7.165480 6.766745 6.329920 2.928319 3.181331 2.220556 1.105783 4.126922 3.329198 4.986144 4.343362 5.052771 3.930857 3.011076 2.373114 0.000000 3.169565 2.084748 8.729001 8.397136 7.916768 3.201345 4.161595 2.243327 1.100644 5.181883 4.556533 6.304443 5.797151 6.541829 3.917821 2.445417 3.012193 1.807345 0.000000 2.544700 4.072610 4.855541 5.784178 4.672024 2.739380 2.170413 3.427374 4.304395 1.094457 3.438701 2.179770 3.931685 3.425196 3.174558 4.205390 3.182362 4.521075 5.319213 0.000000 4.068379 2.540547 5.784220 4.855844 4.672136 2.742240 2.170516 4.286315 3.408918 3.438898 1.094475 3.931814 2.179733 3.425182 3.190594 5.303695 4.493903 3.154858 4.190132 4.330933 0.000000 4.942147 5.878962 2.428582 3.972830 2.690410 4.746985 3.455711 5.497939 6.085789 2.193424 3.930081 1.092973 3.450839 2.169524 5.201345 6.397245 4.921459 5.880716 7.182032 2.544992 5.024477 0.000000 5.873733 4.941483 3.973066 2.429071 2.690649 4.748518 3.455629 6.069610 5.487168 3.929992 2.193540 3.450849 1.092979 2.169460 5.211755 7.166246 5.854393 4.906032 6.388957 5.024353 2.544837 4.333515 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23OOO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9098704 0.3321969 0.3060255 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= 5253 NPrTT= 27349 LenC2= 4809 LenP2D= 16675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.34D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.724300968999 -702.830547017503 -0.106246048504 -703.005549883136 -0.175002865634 -703.021789687789 -0.016239804653 -703.033382170950 -0.011592483161 -703.034229870471 -0.000847699521 -703.034374495624 -0.000144625154 -703.034514599210 -0.000140103585 -703.034524240582 -0.000009641373 -703.034491221277 0.000033019306 -703.034491526488 -0.000000305211 -703.034491524406 0.000000002082 -703.034491572197 -0.000000047791 -703.034491596193 -0.000000023997 -703.034491597559 -0.000000001366 -703.034491597730 -0.000000000171 -703.034491597730 0.000000000000 -703.034491597748 -0.000000000018 -703.034491598 18 6.999069438218e+02 -3.365697088303e+03 1.102089531286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.66D+02 1.50D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 5.81D+02 7.21D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.03D+00 1.57D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 9.95D-04 4.61D-03. 58 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.15D-07 3.88D-05. 10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.70D-11 9.12D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 3.97D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.585 0.015 116.043 6.674 -0.057 69.118 291.156 0.054 304.300 29.688 -0.179 112.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.300S Sat Mar 3 13:55:01 2018 -18.80440 -18.80439 -18.79381 -18.79379 -14.21492 -10.02129 -9.98261 -9.97041 -9.97033 -9.94951 -9.94514 -9.94510 -9.93942 -9.93939 -1.11316 -1.00885 -0.95789 -0.92033 -0.82477 -0.75760 -0.71583 -0.71312 -0.65856 -0.59494 -0.58907 -0.57865 -0.54107 -0.50558 -0.48258 -0.47224 -0.46675 -0.46108 -0.44490 -0.43588 -0.42204 -0.41518 -0.40808 -0.39366 -0.37515 -0.37342 -0.35464 -0.33767 -0.31919 -0.30108 -0.27379 -0.26349 -0.26175 -0.26058 -0.24258 -0.23929 -0.23732 -0.14305 -0.07222 -0.05871 0.01184 0.04272 0.05203 0.06050 0.08156 0.09088 0.09383 0.11574 0.12260 0.13297 0.13311 0.14865 0.14900 0.15430 0.15891 0.17317 0.17836 0.19392 0.20255 0.20647 0.22842 0.23023 0.24185 0.25383 0.26753 0.27580 0.28786 0.30402 0.30759 0.30871 0.32319 0.32800 0.32986 0.34857 0.35361 0.35787 0.36603 0.37652 0.38816 0.40028 0.40247 0.40561 0.44595 0.45929 0.46849 0.48967 0.50400 0.51332 0.53567 0.54629 0.55932 0.59317 0.61629 0.63580 0.66115 0.67439 0.68009 0.68886 0.69533 0.73162 0.76423 0.81018 0.81946 0.85408 0.87141 0.88373 0.90228 0.90533 0.91593 0.94059 0.95476 0.97780 1.02127 1.02236 1.03560 1.05547 1.06445 1.08764 1.15425 1.18913 1.21811 1.22085 1.28696 1.35675 1.37590 1.43697 1.53877 1.71217 1.72834 1.73817 22.23962 22.45329 22.49839 22.54538 22.55128 22.55470 22.61079 22.68779 22.74616 31.33790 41.44404 41.50180 41.50945 41.54916 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 O O O O N C C C C C C C C C H H H H H H H H H -0.256946 -0.257092 -0.206456 -0.206465 0.026194 -0.151407 0.355768 -0.320048 -0.320274 -0.339073 -0.340780 -0.344704 -0.344511 0.378027 0.269688 0.241571 0.222503 0.222464 0.241553 0.277003 0.277305 0.287859 0.287821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.256946 -0.257092 -0.206456 -0.206465 0.026194 0.118282 0.355768 0.144026 0.143743 -0.062070 -0.063475 -0.056845 -0.056690 0.378027 0.00000 -1.91622682e+00 -4.70853495e-03 4.72358048e-01 1.64584672e+02 1.54738938e-02 1.16043076e+02 6.67431502e+00 -5.70829053e-02 6.91182005e+01 -51.2875 -12.1005 -2.0522 -0.0004 -0.0004 0.0002 10.6656 40.4188 55.4643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.2668 40.2124 55.4394 71.4811 119.5183 139.9239 247.2935 249.3831 285.2926 410.7355 428.0288 432.6430 489.5155 510.6296 621.6937 631.4176 672.1250 678.3665 715.6156 724.6639 785.3437 818.1949 837.0925 851.1376 864.6977 878.8198 902.7823 943.8248 955.4101 994.4559 1004.5318 1009.1166 1034.6083 1089.1816 1105.3510 1108.1677 1169.1225 1174.7063 1189.6227 1196.0373 1219.7748 1239.9635 1290.9119 1293.5813 1310.4807 1315.8642 1362.9816 1399.6023 1410.6370 1471.5366 1476.8727 1488.2187 1596.5889 1605.0919 3001.5493 3015.4053 3060.2544 3088.8543 3110.3946 3158.1085 3158.9212 3184.1004 3186.6389 1.8279 5.6028 4.9736 5.9714 4.9565 9.7781 7.3467 6.8994 8.4020 2.9403 5.6771 6.9467 4.6286 6.5791 7.1014 6.6748 5.4602 6.3681 4.8129 6.1979 6.1355 1.6615 1.7318 3.1531 1.3768 4.3067 2.8044 3.5554 7.7221 1.4923 1.3650 2.6192 6.0870 3.3882 1.2907 1.5866 1.1992 1.2184 1.1149 3.0484 6.8940 1.1944 1.2590 1.2609 1.2317 1.2860 7.3581 8.4040 4.1669 2.4026 1.0876 1.0887 8.2144 6.3147 1.0634 1.0638 1.0870 1.1020 1.1054 1.0897 1.0900 1.0950 1.0962 0.0028 0.0053 0.0090 0.0180 0.0417 0.1128 0.2647 0.2528 0.4029 0.2923 0.6128 0.7661 0.6535 1.0107 1.6171 1.5679 1.4533 1.7266 1.4522 1.9177 2.2296 0.6553 0.7150 1.3458 0.6065 1.9597 1.3466 1.8661 4.1530 0.8695 0.8116 1.5714 3.8389 2.3682 0.9291 1.1479 0.9657 0.9906 0.9296 2.5693 6.0434 1.0819 1.2362 1.2431 1.2463 1.3119 8.0537 9.6994 4.8854 3.0654 1.3976 1.4207 12.3370 9.5853 5.6447 5.6988 5.9980 6.1948 6.3010 6.4037 6.4087 6.5409 6.5587 0.7327 0.4360 3.3199 0.0336 6.8919 4.2989 0.7571 13.5825 0.8353 0.0020 17.7827 0.2113 7.6474 0.4959 0.0181 1.1071 19.2912 10.1758 13.0888 18.4861 32.2120 2.6672 33.6708 51.2070 5.2204 2.3138 91.5003 12.1676 24.7410 11.1270 0.0292 5.0050 102.1097 14.7509 8.8946 1.2018 6.4342 19.0063 0.0072 108.4744 232.3700 0.0687 0.2343 33.7645 2.3069 1.6569 82.2490 0.9399 69.4128 2.0935 6.2182 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