Gaussian 09 GINC-KIMIK2024 CBGUSER 000076070 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.09539999999987 0 1 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2583.inp" -scrdir="/scratch/" chk=000076070.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076070 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 2 3 4 5 6 7 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 9 14 16 24 7 7 8 8 10 13 10 11 12 15 17 13 18 15 16 19 20 21 22 23 1.3633 1.4258 1.4223 0.9725 1.2537 1.2538 1.2547 1.2547 1.4221 1.4201 1.3947 1.3948 1.3949 1.3949 1.0866 1.3949 1.0875 1.3948 1.5166 1.0969 1.0958 1.0871 1.0939 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 3 3 4 5 5 6 1 1 10 7 7 9 9 9 15 10 10 13 8 8 12 1 1 1 16 16 19 11 11 13 2 2 2 14 14 22 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 24 4 10 10 6 13 13 10 11 11 9 12 12 15 17 17 13 18 18 12 15 15 16 19 20 19 20 20 13 21 21 14 22 23 22 23 23 116.9935 107.5472 122.1937 118.9031 118.9032 122.0387 118.9778 118.9834 121.0828 118.917 120.0002 120.7213 119.2741 120.0046 120.0 120.8785 119.1189 119.993 120.1579 119.8491 120.0166 119.9812 120.0021 109.0404 111.0161 108.2079 109.2314 110.1379 109.197 120.0001 117.9714 122.0284 109.046 108.8411 107.4857 111.3758 111.0506 108.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 24 24 24 3 3 4 4 5 5 6 6 1 1 11 11 1 1 10 10 7 7 9 9 9 9 17 17 10 10 18 18 8 8 12 12 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 14 14 14 16 16 16 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 10 11 16 19 20 14 22 23 9 12 9 12 12 15 12 15 7 12 7 12 15 17 15 17 13 18 13 18 13 21 13 21 8 15 8 15 11 21 11 21 2 22 23 2 22 23 2 22 23 120.0633 -59.9943 -150.9716 -30.5826 89.2316 -60.9802 60.703 178.5451 179.9539 0.0048 -0.0697 179.9812 179.9176 0.0139 -0.107 179.9893 -0.0081 179.9407 -179.95 -0.0012 -179.9329 -0.5273 0.0102 179.4158 179.9511 -0.0304 0.0016 -179.9799 -0.0196 179.8568 -179.4357 0.4407 -179.9147 -0.011 0.0668 179.9705 179.9238 0.0525 0.02 -179.8512 -60.8794 178.9876 57.3804 177.6405 57.5075 -64.0998 57.7165 -62.4166 175.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 6328 NPrTT= 33256 LenC2= 5625 LenP2D= 19066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00345 0.00487 0.01310 0.01409 0.01835 0.01885 0.01945 0.02050 0.02150 0.02156 0.02159 0.02170 0.02208 0.02502 0.04871 0.05543 0.05810 0.06082 0.08618 0.10102 0.11092 0.11805 0.13624 0.13984 0.14775 0.15843 0.16025 0.16467 0.21051 0.22026 0.22153 0.22569 0.23511 0.24588 0.24990 0.25031 0.25099 0.25406 0.26612 0.30713 0.31829 0.34023 0.34175 0.34388 0.34426 0.35094 0.35157 0.35540 0.35987 0.38854 0.41436 0.42124 0.42402 0.43345 0.43815 0.46019 0.46660 0.48050 0.51285 0.52789 0.55746 0.76552 0.81411 0.81735 0.81788 RFO step: Lambda=-1.36159524D-07. 1 2 0.00117923 0.00000070 0.00000043 0.00000014 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 2.59572 2.79936 2.76066 1.87235 2.44198 2.42946 2.44272 2.43891 2.80574 2.79252 2.70683 2.69132 2.65081 2.65042 2.06444 2.65979 2.06564 2.66866 2.89198 2.09590 2.09611 2.06579 2.10089 2.08159 2.08271 1.92047 2.17741 2.03858 2.06635 2.17014 2.05386 2.05918 2.05490 2.16838 2.05932 2.12364 2.03929 2.12024 2.11089 2.09529 2.07701 2.07220 2.10303 2.10795 2.07947 2.08429 2.11942 1.86593 1.89667 1.91592 1.92792 1.94380 1.91257 2.08356 2.12018 2.07943 1.98499 1.95197 1.83206 1.88820 1.90581 1.89853 -3.11331 -0.00923 3.05944 -1.14269 0.94874 -1.21609 0.92929 2.98500 2.54488 -0.60284 -0.63879 2.49666 3.13033 -0.01200 -0.01110 3.12976 -0.08115 3.06686 3.09556 -0.03961 -3.09075 0.05154 0.01325 -3.12765 -3.09545 0.04178 0.04002 -3.10593 0.01154 -3.13602 -3.13074 0.00489 3.12677 -0.01406 -0.01045 3.13190 3.13089 -0.00488 -0.01146 3.13596 -1.24037 2.86288 0.79924 2.98209 0.80215 -1.26149 0.85251 -1.32743 2.89211 0.00006 0.00010 -0.00003 0.00002 0.00003 0.00008 0.00008 0.00007 0.00005 -0.00002 0.00004 -0.00003 -0.00007 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00032 -0.00004 0.00005 0.00006 0.00005 0.00007 0.00004 0.00029 0.00006 0.00021 -0.00004 -0.00010 0.00004 0.00001 -0.00002 0.00005 -0.00005 -0.00007 -0.00002 0.00002 0.00001 0.00006 0.00003 -0.00016 -0.00002 0.00003 -0.00006 0.00004 0.00007 -0.00007 0.00000 0.00002 0.00020 -0.00022 0.00003 -0.00014 0.00010 0.00012 0.00012 -0.00024 0.00005 -0.00020 0.00015 0.00001 0.00007 -0.00008 0.00004 -0.00013 -0.00001 -0.00002 0.00012 0.00001 0.00004 -0.00010 0.00006 0.00024 0.00003 -0.00005 -0.00007 -0.00014 -0.00003 0.00009 0.00011 0.00142 0.00134 0.00126 0.00058 0.00070 0.00065 0.00062 0.00049 0.00075 0.00062 0.00058 0.00065 0.00057 0.00064 0.00017 0.00031 0.00015 0.00029 -0.00024 -0.00052 -0.00022 -0.00051 0.00003 0.00007 -0.00009 -0.00005 -0.00003 0.00007 0.00025 0.00036 -0.00009 -0.00017 -0.00013 -0.00021 0.00016 0.00005 0.00023 0.00013 -0.00107 -0.00123 -0.00108 -0.00092 -0.00108 -0.00093 -0.00100 -0.00115 -0.00100 0.00006 0.00010 -0.00006 0.00000 -0.00003 0.00004 0.00005 0.00005 -0.00004 -0.00012 -0.00006 -0.00009 -0.00009 0.00007 -0.00001 0.00010 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00017 -0.00012 -0.00002 -0.00011 0.00008 0.00003 -0.00004 0.00010 -0.00004 -0.00009 -0.00002 0.00011 0.00001 0.00006 -0.00007 -0.00005 0.00010 -0.00005 -0.00002 0.00006 -0.00003 -0.00001 0.00016 -0.00021 0.00003 0.00003 0.00001 0.00001 -0.00011 0.00010 -0.00006 -0.00003 -0.00004 0.00010 0.00002 0.00000 -0.00003 0.00035 -0.00089 -0.00078 -0.00081 0.00042 0.00049 0.00044 -0.00187 -0.00170 -0.00138 -0.00120 0.00061 0.00062 0.00056 0.00057 0.00073 0.00055 0.00037 0.00019 -0.00071 -0.00059 -0.00032 -0.00021 -0.00009 -0.00004 0.00008 0.00013 0.00018 0.00008 0.00007 -0.00003 -0.00023 -0.00023 -0.00027 -0.00028 0.00010 0.00020 0.00010 0.00020 0.00005 0.00005 -0.00001 -0.00014 -0.00014 -0.00021 -0.00019 -0.00019 -0.00026 0.00010 0.00042 -0.00010 0.00005 0.00003 0.00009 0.00012 0.00009 0.00025 -0.00006 0.00016 -0.00013 -0.00020 0.00010 0.00001 0.00008 0.00005 -0.00008 -0.00006 0.00000 0.00001 0.00000 0.00006 0.00003 -0.00016 -0.00004 0.00019 -0.00018 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00029 -0.00026 -0.00005 -0.00016 0.00021 0.00013 0.00018 -0.00031 0.00000 -0.00010 0.00011 -0.00001 0.00012 -0.00012 0.00003 0.00002 -0.00022 0.00000 0.00015 0.00001 0.00004 -0.00020 0.00016 0.00019 0.00000 -0.00009 0.00003 -0.00011 -0.00003 0.00006 0.00045 0.00052 0.00055 0.00045 0.00100 0.00118 0.00109 -0.00125 -0.00121 -0.00063 -0.00058 0.00120 0.00127 0.00113 0.00120 0.00090 0.00085 0.00052 0.00047 -0.00094 -0.00112 -0.00054 -0.00072 -0.00006 0.00003 -0.00001 0.00008 0.00015 0.00015 0.00033 0.00033 -0.00032 -0.00039 -0.00041 -0.00048 0.00025 0.00025 0.00033 0.00033 -0.00102 -0.00118 -0.00109 -0.00107 -0.00122 -0.00114 -0.00119 -0.00134 -0.00126 2.59582 2.79979 2.76056 1.87240 2.44202 2.42955 2.44284 2.43901 2.80599 2.79246 2.70698 2.69119 2.65061 2.65053 2.06445 2.65987 2.06569 2.66858 2.89192 2.09589 2.09612 2.06579 2.10094 2.08162 2.08255 1.92043 2.17761 2.03840 2.06636 2.17011 2.05386 2.05922 2.05488 2.16867 2.05906 2.12358 2.03913 2.12046 2.11102 2.09547 2.07669 2.07219 2.10293 2.10805 2.07946 2.08442 2.11930 1.86596 1.89669 1.91570 1.92792 1.94396 1.91258 2.08361 2.11998 2.07959 1.98518 1.95197 1.83197 1.88823 1.90570 1.89850 -3.11325 -0.00877 3.05996 -1.14213 0.94919 -1.21509 0.93048 2.98609 2.54363 -0.60405 -0.63943 2.49608 3.13153 -0.01073 -0.00997 3.13096 -0.08024 3.06772 3.09608 -0.03914 -3.09169 0.05042 0.01271 -3.12837 -3.09551 0.04181 0.04001 -3.10586 0.01169 -3.13587 -3.13041 0.00521 3.12646 -0.01446 -0.01085 3.13142 3.13114 -0.00462 -0.01113 3.13629 -1.24139 2.86170 0.79814 2.98102 0.80093 -1.26263 0.85132 -1.32877 2.89085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000025 0.005327 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.248903e-07 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 7 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 9 14 16 24 7 7 8 8 10 13 10 11 12 15 17 13 18 15 16 19 20 21 22 23 1.3736 1.4814 1.4609 0.9908 1.2922 1.2856 1.2926 1.2906 1.4847 1.4777 1.4324 1.4242 1.4027 1.4025 1.0925 1.4075 1.0931 1.4122 1.5304 1.1091 1.1092 1.0932 1.1117 1.1015 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 16 3 3 4 5 5 6 1 1 10 7 7 9 9 9 15 10 10 13 8 8 12 1 1 1 16 16 19 11 11 13 2 2 2 14 14 22 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 24 4 10 10 6 13 13 10 11 11 9 12 12 15 17 17 13 18 18 12 15 15 16 19 20 19 20 20 13 21 21 14 22 23 22 23 23 119.3304 110.0348 124.7565 116.802 118.393 124.3401 117.6774 117.9825 117.7371 124.239 117.9905 121.6755 116.8426 121.4809 120.9449 120.0514 119.0037 118.7281 120.495 120.7764 119.1449 119.4213 121.4338 106.9102 108.6711 109.7741 110.4614 111.3718 109.5821 119.3795 121.4773 119.1423 113.7318 111.8398 104.9693 108.1859 109.1947 108.7779 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 24 24 24 3 3 4 4 5 5 6 6 1 1 11 11 1 1 10 10 7 7 9 9 9 9 17 17 10 10 18 18 8 8 12 12 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 9 14 14 14 16 16 16 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 10 11 16 19 20 14 22 23 9 12 9 12 12 15 12 15 7 12 7 12 15 17 15 17 13 18 13 18 13 21 13 21 8 15 8 15 11 21 11 21 2 22 23 2 22 23 2 22 -178.3795 -0.5286 175.2929 -65.4712 54.3588 -69.6768 53.2445 171.0279 145.811 -34.5404 -36.6002 143.0484 179.3548 -0.6876 -0.6358 179.3218 -4.6493 175.7184 177.3626 -2.2697 -177.0867 2.9529 0.7592 -179.2012 -177.3564 2.3938 2.2928 -177.957 0.661 -179.6808 -179.3782 0.28 179.151 -0.8057 -0.5985 179.4448 179.3868 -0.2795 -0.6567 179.6771 -71.0677 164.0309 45.7929 170.8611 45.9597 -72.2783 48.8452 -76.0562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.09539999999987 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13221 0.85946 0.93804 0.89655 1.01162 1.30513 1.15955 0.16499 0.37863 0.35542 1.13231 0.85951 0.94816 0.89425 1.28578 1.08082 1.09333 0.48305 0.29085 0.32245 1.13268 0.85887 0.98586 0.92204 1.26315 1.01373 1.04305 0.37321 0.24050 0.35861 1.13270 0.85881 0.98909 0.92803 0.89379 1.39405 1.02441 0.16311 0.42243 0.35151 1.13268 0.85887 0.98650 0.91987 1.24865 1.02507 1.04510 0.37124 0.24319 0.36136 1.13268 0.85887 0.98700 0.92208 1.28161 0.99818 1.03749 0.38898 0.22556 0.35533 1.15951 0.83051 0.89590 0.58705 0.98230 1.00434 0.98989 0.08009 0.14737 0.30272 1.15951 0.83051 0.89722 0.58200 1.02523 0.96405 0.98577 0.17277 0.05558 0.30278 1.17438 0.81385 0.78108 0.26195 0.80741 0.96713 0.79089 -0.03770 -0.01835 0.17218 1.17421 0.81388 0.76288 0.32355 0.92305 0.84685 0.87402 -0.16079 -0.04998 0.21438 1.17430 0.81404 0.75148 0.54180 0.92826 0.94058 0.78418 0.01454 0.09284 0.24270 1.17434 0.81392 0.75635 0.60215 0.92554 0.97983 0.72644 0.19546 0.16612 0.17684 1.17425 0.81396 0.76757 0.31016 0.80686 0.96219 0.86635 -0.06848 -0.30253 0.21632 1.17436 0.81415 0.75277 0.59002 0.89371 0.88313 0.84315 0.07247 0.12542 0.15660 1.17438 0.81398 0.75827 0.56983 0.94140 0.95532 0.72437 0.13603 0.13289 0.19569 1.17432 0.81420 0.74574 0.60517 0.84729 0.98722 0.79076 0.08581 0.23188 0.06059 0.51343 0.22473 0.49866 0.15520 0.51696 0.26946 0.52176 0.27036 0.50871 0.19275 0.51929 0.28339 0.51369 0.23301 0.50166 0.16564 2.9201 6.7188 -1.8401 7.5535 -118.0209 -91.8472 -88.3983 15.5138 -9.8382 0.2560 -18.5988 7.5750 11.0239 15.5138 -9.8382 0.2560 70.6412 49.3290 2.9714 19.6338 39.6729 -22.6118 -5.5027 -6.2595 8.1843 3.1858 -4791.7807 -1201.5752 -157.1047 228.8104 -129.4340 44.1472 12.2064 16.9043 -1.2018 -797.4057 -658.0067 -211.0283 14.9925 14.6227 -5.3272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.09539999999987 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010931 0.000000 4.007408 5.981344 0.000000 2.730507 4.741943 2.284054 0.000000 6.392860 9.024920 6.347269 7.070969 0.000000 6.370926 9.085959 4.928042 6.159761 2.284462 0.000000 2.853504 5.136318 1.292241 1.285616 6.086795 5.048585 0.000000 5.675938 8.391578 5.115504 5.989492 1.292630 1.290618 4.946537 0.000000 1.373597 4.255205 3.618354 2.943441 5.036014 5.043182 2.547488 4.305466 0.000000 2.402073 5.151849 2.367398 2.381715 4.790202 4.172133 1.484732 3.768514 1.432392 0.000000 2.473143 5.037887 4.775900 4.318237 4.175202 4.804136 3.827505 3.779388 1.424186 2.448447 0.000000 3.697767 6.445191 2.795168 3.543719 3.643281 2.770260 2.460279 2.488111 2.473459 1.402746 2.834414 0.000000 4.198578 6.949826 4.181998 4.726168 2.372579 2.374685 3.755767 1.477740 2.827738 2.418001 2.429982 1.407501 0.000000 1.481358 2.505141 5.473400 4.090924 7.074651 7.448192 4.333888 6.579867 2.464682 3.768112 2.902811 4.935919 5.133041 0.000000 3.739115 6.358648 5.008454 5.049447 2.773217 3.650689 4.301674 2.495646 2.459612 2.818377 1.402543 2.459378 1.412195 4.304469 0.000000 2.419771 1.460878 6.034689 4.429306 8.548908 8.753854 4.962587 7.976526 3.718808 4.806638 4.397298 6.111487 6.508591 1.530372 5.791455 0.000000 2.751194 4.854464 5.740049 5.039545 4.818123 5.764634 4.725345 4.649264 2.186329 3.445869 1.092454 3.926781 3.416053 2.578964 2.155555 4.099280 0.000000 4.571638 7.215038 2.515638 3.815135 3.991382 2.450618 2.656019 2.709433 3.463898 2.172269 3.927426 1.093088 2.179539 5.900837 3.450343 6.972464 5.019752 0.000000 2.115768 3.448550 6.037043 4.488445 7.019372 7.562125 4.810279 6.626766 2.791017 4.127144 2.932485 5.185745 5.228605 1.109101 4.280619 2.181477 2.431852 6.187175 0.000000 2.129923 2.720372 5.865755 4.846588 6.822494 7.407249 4.844221 6.455104 2.732225 4.080524 2.787683 5.079842 5.076158 1.109214 4.111193 2.193081 2.271701 6.086050 1.812485 0.000000 4.648014 7.103210 6.070720 6.123245 2.425812 3.971952 5.393708 2.691063 3.458246 3.911117 2.182502 3.438299 2.166306 4.973690 1.093169 6.495743 2.503158 4.337987 4.831442 4.642236 0.000000 3.366108 2.139747 7.121276 5.444974 9.190623 9.592209 6.015376 8.731290 4.570846 5.766532 5.019940 7.023578 7.284953 2.154067 6.418840 1.111741 4.507376 7.934880 2.408305 2.619596 6.996595 0.000000 2.536366 2.044223 5.744987 3.870674 8.861897 8.850574 4.653375 8.179830 3.884908 4.762642 4.788926 6.132410 6.703926 2.159602 6.147327 1.101528 4.659946 6.899900 2.589097 3.083311 6.944312 1.799372 0.000000 3.514136 0.990807 6.568815 5.530099 9.080064 9.319662 5.767688 8.551805 4.607739 5.602445 5.165477 6.799536 7.152953 2.785940 6.450466 2.026728 4.851980 7.618037 3.724392 2.607719 7.088482 2.383929 2.881380 0.000000 0.8870266 0.2815792 0.2232528 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= 169 169 169 169 169 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 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= 6328 NPrTT= 33256 LenC2= 5575 LenP2D= 18703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.93D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -868.734962046113 -868.791710952829 -0.056748906716 -862.805145551225 5.986565401604 -868.688297540018 -5.883151988793 -867.017223262326 1.671074277692 -869.139516868466 -2.122293606139 -866.724358837516 2.415158030950 -868.732461904059 -2.008103066544 -869.175594762733 -0.443132858673 -869.231161438882 -0.055566676149 -869.233925467732 -0.002764028850 -869.234868268486 -0.000942800754 -869.234893074556 -0.000024806070 -869.234921929394 -0.000028854837 -869.234932319408 -0.000010390014 -869.234935798526 -0.000003479118 -869.234941082403 -0.000005283877 -869.234860280723 0.000080801680 -869.234857929754 0.000002350970 -869.234860624184 -0.000002694430 -869.234860608118 0.000000016065 -869.234860652253 -0.000000044135 -869.234860661077 -0.000000008824 -869.234860662940 -0.000000001863 -869.234860662986 -0.000000000045 -869.234860662999 -0.000000000013 -869.234860663 26 8.669748900463e+02 -4.246856111026e+03 1.405914439351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14886340e+00 2.64337254e+00 -7.23960812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000324118 -0.014895023 0.017570604 0.017164449 -0.016332387 0.018571138 -0.034754938 -0.042092481 -0.006828134 0.047006360 -0.002463550 0.002317704 -0.018734732 0.048195732 0.002547080 -0.015420383 -0.048272940 -0.005495466 0.005832155 -0.002980648 0.000580730 -0.005403862 -0.002775965 -0.000694029 0.016672640 0.015777016 0.001153217 -0.020958549 0.010527537 0.003375505 -0.016160199 0.008380316 -0.002534328 -0.008969821 -0.011636658 -0.000382405 0.028292205 -0.002293338 0.001872715 0.009797078 0.014410063 -0.021234203 0.005922341 0.021576259 0.002519997 -0.005135030 -0.003095201 -0.002419337 0.004261002 0.002598601 0.000775339 -0.000938597 -0.004257257 -0.000461372 -0.005984785 0.001218924 -0.006264987 0.002514937 0.011647754 -0.000912012 -0.007461702 0.000458605 -0.000069370 -0.001087959 0.006265473 -0.014069839 -0.001107280 -0.004809542 0.001019910 0.004330553 0.014848709 0.009061541 0.048272940 0.015231847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.269116447465 -869.269162554009 -0.000046106544 -869.269155170452 0.000007383557 -869.269162576971 -0.000007406519 -869.269162780539 -0.000000203567 -869.269163754661 -0.000000974122 -869.269163778748 -0.000000024087 -869.269163785012 -0.000000006264 -869.269163785088 -0.000000000076 -869.269163785131 -0.000000000043 -869.269163785113 0.000000000018 -869.269163785 11 8.656437963202e+02 -4.183192616296e+03 1.375065057626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13234 0.85929 0.94973 0.90415 1.00503 1.14779 1.27635 0.18662 0.29911 0.43891 1.13238 0.85946 0.95083 0.90611 1.32085 1.12538 0.98452 0.52714 0.36948 0.23685 1.13278 0.85880 0.99360 0.93149 1.15518 1.11881 1.00534 0.37485 0.31816 0.29908 1.13279 0.85877 0.99645 0.92803 0.94818 1.33379 0.99393 0.25275 0.42734 0.29259 1.13277 0.85882 0.99174 0.92968 1.26659 0.96589 1.05234 0.39684 0.23604 0.37469 1.13277 0.85881 0.99265 0.93060 1.26444 0.98292 1.03608 0.39335 0.24179 0.36338 1.15966 0.83051 0.89299 0.64918 0.96822 0.98724 0.95529 0.18777 0.18146 0.17293 1.15966 0.83047 0.89428 0.64327 1.00173 0.94400 0.96560 0.17988 0.05303 0.30700 1.17444 0.81392 0.78083 0.29206 0.78883 0.95259 0.79321 -0.02947 -0.00376 0.17395 1.17431 0.81392 0.75839 0.39971 0.91134 0.80270 0.87620 -0.14517 -0.08675 0.21128 1.17430 0.81413 0.74745 0.53885 0.91974 0.91841 0.80623 0.00236 0.08823 0.27166 1.17437 0.81396 0.75675 0.59697 0.91759 0.96506 0.73687 0.16788 0.16002 0.18387 1.17434 0.81401 0.76443 0.36317 0.77964 0.94857 0.86266 -0.07038 -0.27792 0.21620 1.17444 0.81411 0.75241 0.61416 0.85714 0.76291 0.96344 0.05085 0.08624 0.18967 1.17440 0.81399 0.75646 0.58569 0.92770 0.94812 0.73136 0.13316 0.12367 0.19285 1.17438 0.81423 0.74131 0.63065 0.86364 0.96791 0.76385 0.09943 0.21822 0.07344 0.51382 0.22095 0.49730 0.17169 0.51024 0.26737 0.51196 0.27167 0.50473 0.20213 0.51114 0.29803 0.50887 0.23385 0.49035 0.17272 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 O O O O N N C C C C C C C C H H H H H H H H -0.199319 -0.413011 -0.188091 -0.164625 -0.205402 -0.196778 0.014761 0.021073 0.263393 0.284059 -0.281357 -0.473346 0.425290 -0.265371 -0.387402 -0.347053 0.265225 0.331013 0.222391 0.216375 0.293146 0.190821 0.257284 0.336924 0.00000 1.76208973e+00 2.97126770e+00 -6.56032533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4788 7.5522 -1.6675 8.9373 -111.9336 -92.8465 -89.9882 20.6519 0.4856 0.7635 -13.6775 5.4096 8.2679 20.6519 0.4856 0.7635 116.5071 60.2383 16.4848 20.5651 50.9747 -20.3643 6.4749 9.6423 -1.7665 1.1293 -4776.2629 -1362.7297 -213.2538 260.0825 134.0683 37.7545 55.4640 136.2736 46.3371 -845.0091 -656.1390 -253.7557 41.7184 70.0085 11.1216 0 -869.2691638 3.619E-9 4.035E-5 -10.168888,4.0218724,6.1470156,15.3541521,0.3610262,0.567672 C01 [X(C8H8N2O6)] 1.7620897 2.9712677 -0.6560325 @ -0.000007957 -0.000104420 -0.000018872 0.000025336 -0.000019914 -0.000049721 -0.000027922 0.000015933 0.000052485 0.000065989 0.000007281 -0.000040729 -0.000039690 0.000071947 -0.000010938 -0.000036895 -0.000051908 0.000022758 -0.000039584 -0.000071916 -0.000035144 0.000097532 -0.000021679 -0.000018158 0.000010791 0.000081798 0.000021338 -0.000120053 0.000061733 0.000037060 0.000024329 -0.000069967 -0.000009943 0.000072173 -0.000027475 -0.000025136 -0.000027294 0.000048189 -0.000003678 0.000077969 0.000081171 -0.000024345 -0.000040023 -0.000009109 0.000015642 -0.000020456 0.000005042 0.000045137 -0.000013115 0.000011545 0.000018114 -0.000001844 -0.000015211 0.000009826 0.000004567 0.000006164 0.000002066 -0.000010158 -0.000005762 0.000006918 0.000016735 0.000011240 0.000001165 0.000013790 0.000001263 -0.000014190 -0.000005449 -0.000017727 0.000007412 -0.000018774 0.000011784 0.000010935 220.09539999999987 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000076070 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.09539999999987 0 1 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3377.inp" -scrdir="/scratch/" chk=000076070-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 000076070 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000156 0.000045 0.015276 0.004635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.999047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.2145984576 176 416 176 59 59 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 0 220.09539999999987 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010931 0.000000 4.007408 5.981343 0.000000 2.730506 4.741943 2.284053 0.000000 6.392861 9.024920 6.347269 7.070970 0.000000 6.370926 9.085959 4.928043 6.159762 2.284462 0.000000 2.853504 5.136318 1.292241 1.285615 6.086796 5.048586 0.000000 5.675939 8.391578 5.115505 5.989493 1.292630 1.290618 4.946538 0.000000 1.373598 4.255205 3.618354 2.943440 5.036015 5.043182 2.547488 4.305466 0.000000 2.402073 5.151849 2.367397 2.381715 4.790203 4.172134 1.484732 3.768514 1.432392 0.000000 2.473143 5.037887 4.775900 4.318237 4.175203 4.804137 3.827506 3.779388 1.424186 2.448448 0.000000 3.697767 6.445191 2.795169 3.543719 3.643281 2.770261 2.460280 2.488111 2.473459 1.402746 2.834413 0.000000 4.198578 6.949826 4.181999 4.726168 2.372579 2.374686 3.755768 1.477740 2.827738 2.418001 2.429982 1.407501 0.000000 1.481358 2.505141 5.473400 4.090924 7.074652 7.448192 4.333888 6.579867 2.464682 3.768112 2.902811 4.935919 5.133041 0.000000 3.739116 6.358648 5.008454 5.049446 2.773217 3.650688 4.301675 2.495646 2.459612 2.818377 1.402543 2.459377 1.412194 4.304470 0.000000 2.419770 1.460878 6.034689 4.429305 8.548908 8.753854 4.962587 7.976526 3.718808 4.806637 4.397298 6.111487 6.508590 1.530371 5.791455 0.000000 2.751195 4.854464 5.740049 5.039545 4.818123 5.764634 4.725346 4.649263 2.186329 3.445869 1.092453 3.926780 3.416052 2.578965 2.155555 4.099281 0.000000 4.571639 7.215038 2.515638 3.815136 3.991382 2.450618 2.656020 2.709432 3.463898 2.172269 3.927426 1.093088 2.179539 5.900837 3.450343 6.972463 5.019752 0.000000 2.115768 3.448551 6.037043 4.488445 7.019372 7.562125 4.810279 6.626766 2.791017 4.127145 2.932484 5.185745 5.228604 1.109101 4.280619 2.181477 2.431852 6.187175 0.000000 2.129923 2.720372 5.865755 4.846588 6.822494 7.407250 4.844222 6.455104 2.732225 4.080524 2.787684 5.079842 5.076158 1.109215 4.111193 2.193081 2.271701 6.086051 1.812485 0.000000 4.648014 7.103211 6.070721 6.123245 2.425812 3.971952 5.393709 2.691063 3.458246 3.911118 2.182503 3.438299 2.166306 4.973691 1.093170 6.495744 2.503158 4.337987 4.831442 4.642236 0.000000 3.366107 2.139748 7.121275 5.444974 9.190623 9.592210 6.015376 8.731290 4.570846 5.766532 5.019939 7.023578 7.284952 2.154067 6.418840 1.111741 4.507376 7.934880 2.408305 2.619596 6.996595 0.000000 2.536366 2.044223 5.744986 3.870673 8.861897 8.850574 4.653375 8.179829 3.884907 4.762642 4.788926 6.132409 6.703925 2.159601 6.147327 1.101528 4.659946 6.899900 2.589097 3.083311 6.944312 1.799372 0.000000 3.514136 0.990807 6.568815 5.530098 9.080064 9.319663 5.767689 8.551806 4.607739 5.602445 5.165477 6.799536 7.152953 2.785940 6.450467 2.026728 4.851981 7.618037 3.724393 2.607720 7.088482 2.383929 2.881379 0.000000 C8H8N2O6 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 0 220.09539999999987 AuxInfo=1/0/N:15,11,16,14,12,13,10,9,8,7,2,5,6,3,4,1/E:(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:24OOO1O1O1O1NNC3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s9;s10;s8s12;s1;s11s13;s2s14;s11;s12;s14;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8870266 0.2815791 0.2232528 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= 6328 NPrTT= 33256 LenC2= 5575 LenP2D= 18703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.93D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -868.750072983699 -868.802583782676 -0.052510798977 -862.753440807941 6.049142974734 -868.689696976559 -5.936256168618 -869.173448113083 -0.483751136525 -868.585431252926 0.588016860157 -869.192859088132 -0.607427835206 -869.057779796498 0.135079291634 -869.267261046994 -0.209481250496 -869.268057787940 -0.000796740946 -869.269076440595 -0.001018652655 -869.269174929083 -0.000098488488 -869.269182458083 -0.000007529000 -869.269177243290 0.000005214793 -869.269164475867 0.000012767423 -869.269177935407 -0.000013459540 -869.269180398399 -0.000002462991 -869.269180574225 -0.000000175826 -869.269180608146 -0.000000033921 -869.269180613507 -0.000000005362 -869.269180619247 -0.000000005740 -869.269180619467 -0.000000000220 -869.269180619534 -0.000000000066 -869.269180619530 0.000000000003 -869.269180620 24 8.656437201945e+02 -4.183192616836e+03 1.375065117565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 6.76D+02 1.77D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 7.28D+02 9.01D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.15D+00 1.11D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.43D-03 3.61D-03. 61 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 2.96D-07 5.22D-05. 19 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 3.02D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 6.70D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.382 -2.982 142.696 12.718 5.414 68.755 422.685 -0.698 356.331 64.283 29.825 138.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.300S Fri Jun 9 11:02:25 2017 -18.84601 -18.81367 -18.81257 -18.81231 -18.81172 -18.78493 -14.22516 -14.22463 -10.03565 -10.00378 -10.00078 -9.99719 -9.97999 -9.97072 -9.96997 -9.96509 -1.12317 -1.12227 -1.03007 -0.96724 -0.96706 -0.95383 -0.85220 -0.78454 -0.75844 -0.73216 -0.67639 -0.65913 -0.62246 -0.58728 -0.55144 -0.53639 -0.50637 -0.50306 -0.48560 -0.48444 -0.48198 -0.47086 -0.46345 -0.45204 -0.44704 -0.44187 -0.42276 -0.41087 -0.40501 -0.38130 -0.37904 -0.33840 -0.33478 -0.30053 -0.29431 -0.27900 -0.27774 -0.27055 -0.26413 -0.25529 -0.25092 -0.24742 -0.24480 -0.15117 -0.14696 -0.08590 -0.06212 -0.00239 0.01390 0.02984 0.05207 0.05640 0.06597 0.07026 0.09339 0.10174 0.11656 0.12575 0.13223 0.13679 0.14256 0.15238 0.15892 0.17358 0.18869 0.19162 0.20586 0.21477 0.22151 0.24438 0.25994 0.26546 0.26624 0.28167 0.29084 0.29666 0.30144 0.30952 0.31136 0.32924 0.33883 0.34781 0.34876 0.36151 0.36362 0.37061 0.39021 0.40725 0.42576 0.44259 0.46266 0.47998 0.48218 0.51368 0.51593 0.52700 0.54713 0.55658 0.55974 0.57521 0.59649 0.61120 0.62704 0.63553 0.66111 0.66259 0.67257 0.68283 0.69968 0.72508 0.73472 0.75695 0.78118 0.78799 0.80426 0.81665 0.82692 0.85362 0.85757 0.89299 0.90118 0.92239 0.93284 0.96090 0.97596 1.01033 1.02927 1.05252 1.06006 1.07846 1.10538 1.16824 1.21955 1.25179 1.27166 1.30906 1.36327 1.39976 1.53114 1.55351 1.61475 1.69748 1.74279 1.77736 22.19922 22.43809 22.49659 22.53352 22.56205 22.60037 22.65485 22.72105 31.30847 31.33873 41.43441 41.44042 41.44890 41.50996 41.53405 41.54789 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 O O O O N N C C C C C C C C H H H H H H H H -0.199337 -0.413017 -0.188091 -0.164620 -0.205407 -0.196778 0.014737 0.021061 0.263328 0.284124 -0.281249 -0.473443 0.425293 -0.265433 -0.387301 -0.346985 0.265208 0.331002 0.222404 0.216390 0.293120 0.190804 0.257261 0.336926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O N N C C C C C C C C -0.199337 -0.076091 -0.188091 -0.164620 -0.205407 -0.196778 0.014737 0.021061 0.263328 0.284124 -0.016040 -0.142441 0.425293 0.173362 -0.094180 0.101080 0.00000 -1.89399502e+00 -2.94016280e+00 -3.62566999e-01 1.99382256e+02 -2.98175761e+00 1.42695595e+02 1.27184722e+01 5.41374258e+00 6.87545676e+01 -3.1510 0.0009 0.0009 0.0010 2.9382 5.7572 33.3794 44.0327 56.5982 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 33.3618 44.0265 56.5906 59.9023 96.2215 108.7187 137.5013 149.4696 165.2061 220.7759 255.4435 292.0945 308.8045 328.3289 369.5116 381.3545 446.4842 483.3362 501.2629 518.4662 591.4670 634.1242 652.8031 673.6790 710.1870 745.2781 750.4751 757.8162 826.2494 857.8316 867.6247 902.2878 952.6780 982.3437 1002.0026 1019.1550 1057.1774 1070.2631 1115.6079 1148.0113 1166.2439 1205.8525 1218.6252 1246.2192 1258.4460 1265.2402 1334.8294 1358.6746 1369.0587 1376.9375 1388.1172 1400.1681 1432.1111 1447.4697 1453.2895 1479.5238 1584.1790 1611.7679 2956.4025 2969.6642 3032.9486 3101.4785 3171.8064 3187.5838 3189.7045 3558.7460 6.7853 11.5545 8.6967 6.0355 4.4404 5.3456 4.9966 8.2901 3.9066 2.2538 6.1597 6.0096 2.1880 5.5095 4.7856 4.0975 4.4934 3.6712 4.6762 4.8939 5.9028 7.0696 6.9244 7.8562 6.8259 5.3313 4.1395 9.3940 1.6027 4.1077 3.1338 4.1498 1.4661 1.3532 2.1584 2.0728 2.1639 2.8374 4.8698 1.3085 1.1748 9.5194 7.5303 1.6942 1.5510 1.8160 1.2365 5.3272 1.4428 11.4969 1.3339 5.5148 5.7883 1.0807 1.2013 2.4234 8.8608 7.1674 1.0607 1.0643 1.1073 1.0942 1.0882 1.0930 1.0964 1.0666 0.0044 0.0132 0.0164 0.0128 0.0242 0.0372 0.0557 0.1091 0.0628 0.0647 0.2368 0.3021 0.1229 0.3499 0.3850 0.3511 0.5278 0.5053 0.6923 0.7751 1.2167 1.6749 1.7386 2.1007 2.0284 1.7447 1.3736 3.1785 0.6446 1.7810 1.3899 1.9905 0.7840 0.7694 1.2768 1.2685 1.4249 1.9149 3.5710 1.0161 0.9414 8.1554 6.5887 1.5503 1.4472 1.7129 1.2981 5.7940 1.5933 12.8428 1.5144 6.3700 6.9945 1.3341 1.4949 3.1255 13.1018 10.9703 5.4622 5.5299 6.0012 6.2011 6.4501 6.5430 6.5723 7.9587 1.7881 1.3551 2.5324 1.4311 5.5295 7.5733 4.7106 3.5357 6.0216 70.2338 11.2251 19.9664 88.4535 15.0380 3.8218 3.9984 0.4296 12.9980 5.2492 3.8899 1.4146 20.2834 26.2010 26.9256 10.4898 7.3587 3.3978 14.1697 31.2018 9.6879 29.5266 89.1500 24.6966 0.4876 46.6733 56.1109 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