Gaussian 09 GINC-KIMIK2032 CBGUSER 000235189 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2718.inp" -scrdir="/scratch/" chk=000235189.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 000235189 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 15 15 7 14 9 15 16 5 13 16 27 16 28 29 8 9 10 13 11 12 17 12 18 19 20 21 22 23 24 25 26 1.3918 1.4561 1.3901 1.4548 1.2092 1.3709 1.3057 1.4369 1.0268 1.4212 1.0077 1.0157 1.4124 1.41 1.4046 1.4727 1.4006 1.3973 1.0949 1.3965 1.0891 1.0902 1.1043 1.0968 1.0931 1.0945 1.0959 1.0934 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 5 4 4 16 16 16 28 1 1 8 7 7 10 2 2 7 8 8 12 9 9 12 10 10 11 4 4 8 1 1 1 21 21 22 2 2 2 24 24 25 3 3 5 1 2 4 5 5 5 6 6 6 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 15 15 15 16 16 16 14 15 13 16 27 27 28 29 29 8 9 9 10 13 13 7 11 11 12 17 17 12 18 18 11 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 6 6 113.6502 113.9786 118.8562 116.3085 121.5859 120.0078 120.9139 114.974 113.2396 117.3933 122.3497 120.1242 118.6672 118.4619 122.8708 122.711 116.6328 120.4878 120.7583 119.1696 120.0705 119.1902 119.3043 121.5054 120.7445 119.6047 119.649 119.0241 126.7622 114.2117 110.5737 109.2358 102.2365 111.1641 111.6271 111.6517 110.7139 109.1799 102.1672 111.3004 111.7647 111.3443 125.8986 121.6851 112.3805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 9 9 9 13 13 5 5 4 4 27 27 28 28 29 29 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 2 2 7 7 8 8 17 17 9 9 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 14 14 14 9 9 15 15 15 5 5 13 13 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 9 21 22 23 7 11 24 25 26 16 27 8 20 3 6 3 6 3 5 3 5 10 13 10 13 2 11 2 11 12 17 12 17 4 20 4 20 12 18 12 18 11 19 11 19 10 19 10 19 118.7978 -65.3891 55.0669 -67.5767 174.0288 -65.2857 119.415 55.1965 -67.6726 174.3441 -170.4026 -6.8808 -177.2904 2.1504 3.8789 -178.2789 -159.9188 17.9235 -153.0274 29.0265 -11.1908 170.8632 177.1072 -2.8366 1.1964 -178.7474 7.4335 -177.443 -176.8646 -1.7411 0.3187 179.8624 -179.7401 -0.1964 179.9151 0.4063 -0.0262 -179.535 176.1516 -3.7186 0.7411 -179.1291 -1.3265 179.1579 179.1339 -0.3817 0.7864 -179.6982 -179.3463 0.1691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6568 LenP2D= 21685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00492 0.00958 0.01081 0.01147 0.01324 0.01383 0.01588 0.01712 0.01729 0.01930 0.02021 0.02066 0.02075 0.02109 0.02125 0.02139 0.02346 0.02589 0.03628 0.04451 0.05454 0.10036 0.10061 0.10605 0.10664 0.14792 0.15463 0.15805 0.15997 0.15999 0.16000 0.16001 0.16005 0.16011 0.16062 0.16091 0.16186 0.17243 0.21209 0.22009 0.22089 0.23021 0.23575 0.24553 0.24915 0.24987 0.25012 0.25124 0.25954 0.29210 0.33231 0.33933 0.34117 0.34245 0.34258 0.34303 0.34320 0.34442 0.34796 0.34894 0.35152 0.36056 0.37685 0.39309 0.39833 0.41259 0.41477 0.43042 0.43259 0.45002 0.45216 0.45959 0.46132 0.46297 0.47250 0.49433 0.51131 0.56802 0.66105 0.89007 RFO step: Lambda=-2.76759227D-08. 1 2 0.00090047 0.00000091 0.00000116 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.67885 2.80367 2.67872 2.79995 2.37261 2.60134 2.49147 2.68201 1.95009 2.64114 1.92358 1.92124 2.69382 2.68994 2.69248 2.77290 2.66331 2.65761 2.06786 2.67638 2.06848 2.06924 2.09022 2.08628 2.09092 2.08028 2.08850 2.09100 2.08011 2.00219 1.99583 2.04823 2.09086 2.10084 2.09148 2.17455 2.03158 2.07646 2.06778 2.11771 2.09689 2.07494 2.08345 2.12478 2.11922 2.06699 2.09626 2.10426 2.05875 2.12012 2.09199 2.06531 2.12584 2.10075 2.09376 2.08857 2.09962 2.15210 2.03142 1.93185 1.92081 1.83951 1.91727 1.93204 1.92120 1.93679 1.92125 1.84048 1.91678 1.92927 1.91812 2.17424 2.14848 1.96046 2.06784 -1.11655 1.02009 -1.10254 3.10969 -1.16932 2.01296 1.02903 -1.09656 3.11854 -3.13458 0.00330 -3.13211 -0.00079 0.02653 -3.11852 -3.11136 0.02676 -3.10078 0.04422 0.00344 -3.13475 3.13513 -0.01135 0.03581 -3.11067 0.03076 3.13099 3.12884 -0.05410 0.00609 3.13743 -3.13048 0.00085 -3.11860 0.03258 0.01795 -3.11405 3.13149 -0.02047 0.03003 -3.12193 -0.03018 3.12724 3.12203 -0.00373 0.01202 3.13783 -3.11883 0.00698 0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00006 0.00003 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00005 -0.00005 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00007 0.00000 -0.00006 -0.00006 0.00000 -0.00015 0.00021 -0.00004 -0.00006 0.00001 0.00005 0.00006 -0.00006 0.00004 0.00002 -0.00006 0.00005 -0.00002 0.00002 0.00000 0.00017 -0.00013 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00004 0.00000 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 -0.00005 0.00006 0.00012 -0.00010 0.00001 0.00002 -0.00008 -0.00002 0.00008 0.00000 -0.00001 0.00005 -0.00008 0.00003 -0.00049 -0.00036 -0.00081 -0.00090 -0.00091 0.00085 0.00103 -0.00062 -0.00068 -0.00062 -0.00030 -0.00002 -0.00001 -0.00006 0.00013 0.00029 -0.00015 0.00001 -0.00115 -0.00131 0.00061 0.00045 0.00016 0.00011 0.00003 -0.00002 0.00002 -0.00017 0.00015 -0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00003 0.00001 -0.00008 -0.00004 -0.00013 -0.00019 0.00005 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00008 0.00004 -0.00008 0.00001 0.00000 0.00006 0.00001 0.00004 0.00000 0.00007 0.00004 0.00005 0.00000 0.00003 0.00000 0.00003 0.00005 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00010 0.00011 0.00010 0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00008 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00005 0.00001 -0.00003 0.00007 -0.00004 -0.00057 -0.00068 -0.00033 -0.00034 -0.00034 0.00074 0.00074 -0.00039 -0.00037 -0.00035 0.00031 0.00020 0.00009 0.00009 -0.00026 -0.00022 -0.00015 -0.00011 -0.00046 -0.00050 0.00005 0.00001 0.00001 0.00008 0.00013 0.00019 -0.00004 -0.00004 -0.00016 -0.00015 0.00004 -0.00001 -0.00002 -0.00007 -0.00016 -0.00017 -0.00010 -0.00010 0.00002 0.00003 0.00001 0.00002 -0.00019 -0.00006 -0.00014 -0.00001 0.00016 0.00003 0.00015 0.00002 0.00013 0.00008 -0.00014 0.00005 -0.00001 0.00006 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00000 -0.00025 0.00032 0.00006 -0.00002 0.00002 0.00000 0.00006 -0.00003 0.00004 0.00003 -0.00009 0.00006 0.00000 -0.00002 0.00002 0.00025 -0.00017 -0.00008 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00000 -0.00006 0.00007 0.00011 -0.00013 0.00001 0.00004 -0.00010 -0.00006 0.00007 0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00106 -0.00104 -0.00114 -0.00124 -0.00126 0.00159 0.00177 -0.00100 -0.00105 -0.00096 0.00002 0.00018 0.00007 0.00003 -0.00014 0.00007 -0.00030 -0.00009 -0.00161 -0.00182 0.00067 0.00046 0.00017 0.00019 0.00016 0.00017 -0.00002 -0.00020 0.00000 -0.00019 0.00000 -0.00001 -0.00002 -0.00003 -0.00019 -0.00016 -0.00018 -0.00014 -0.00011 -0.00016 0.00006 0.00000 -0.00013 -0.00003 -0.00012 -0.00002 0.00010 0.00000 0.00015 0.00006 2.67899 2.80374 2.67858 2.79999 2.37260 2.60140 2.49147 2.68199 1.95007 2.64116 1.92357 1.92124 2.69378 2.68996 2.69250 2.77292 2.66334 2.65758 2.06786 2.67639 2.06846 2.06924 2.09022 2.08628 2.09089 2.08028 2.08845 2.09098 2.08011 2.00194 1.99615 2.04829 2.09084 2.10086 2.09148 2.17462 2.03155 2.07650 2.06782 2.11762 2.09695 2.07494 2.08343 2.12480 2.11947 2.06681 2.09618 2.10422 2.05879 2.12013 2.09201 2.06534 2.12579 2.10078 2.09377 2.08852 2.09963 2.15214 2.03137 1.93185 1.92075 1.83957 1.91738 1.93191 1.92121 1.93683 1.92115 1.84042 1.91685 1.92931 1.91812 2.17426 2.14847 1.96045 2.06678 -1.11759 1.01896 -1.10378 3.10844 -1.16773 2.01473 1.02803 -1.09761 3.11758 -3.13456 0.00348 -3.13204 -0.00076 0.02640 -3.11845 -3.11166 0.02667 -3.10240 0.04240 0.00410 -3.13429 3.13531 -0.01116 0.03597 -3.11050 0.03073 3.13079 3.12884 -0.05429 0.00609 3.13742 -3.13050 0.00082 -3.11880 0.03242 0.01778 -3.11419 3.13138 -0.02064 0.03009 -3.12193 -0.03031 3.12721 3.12192 -0.00375 0.01212 3.13783 -3.11868 0.00704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.003831 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.198428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 15 15 7 14 9 15 16 5 13 16 27 16 28 29 8 9 10 13 11 12 17 12 18 19 20 21 22 23 24 25 26 1.4176 1.4836 1.4175 1.4817 1.2555 1.3766 1.3184 1.4193 1.0319 1.3976 1.0179 1.0167 1.4255 1.4235 1.4248 1.4674 1.4094 1.4063 1.0943 1.4163 1.0946 1.095 1.1061 1.104 1.1065 1.1008 1.1052 1.1065 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 9 5 4 4 16 16 16 28 1 1 8 7 7 10 2 2 7 8 8 12 9 9 12 10 10 11 4 4 8 1 1 1 21 21 22 2 2 2 24 24 25 3 3 5 1 2 4 5 5 5 6 6 6 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 15 15 15 16 16 16 14 15 13 16 27 27 28 29 29 8 9 9 10 13 13 7 11 11 12 17 17 12 18 18 11 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 6 6 114.717 114.3526 117.3549 119.7973 120.3695 119.8329 124.5928 116.4012 118.9723 118.4753 121.3361 120.143 118.8854 119.3728 121.7411 121.4226 118.4296 120.1067 120.5654 117.9579 121.4739 119.8623 118.3335 121.8015 120.364 119.9635 119.6664 120.2993 123.3065 116.3918 110.6868 110.0544 105.3959 109.8513 110.6977 110.0768 110.9699 110.0795 105.4518 109.8233 110.5388 109.9002 124.575 123.0989 112.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 7 7 7 15 15 9 9 9 13 13 5 5 4 4 27 27 28 28 29 29 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 2 2 7 7 8 8 17 17 9 9 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 14 14 14 9 9 15 15 15 5 5 13 13 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 9 21 22 23 7 11 24 25 26 16 27 8 20 3 6 3 6 3 5 3 5 10 13 10 13 2 11 2 11 12 17 12 17 4 20 4 20 12 18 12 18 11 19 11 19 10 19 10 118.4785 -63.9737 58.4471 -63.1711 178.1722 -66.997 115.3339 58.9594 -62.8284 178.679 -179.5982 0.1889 -179.4567 -0.0455 1.5203 -178.6783 -178.268 1.5334 -177.6619 2.5333 0.1969 -179.6079 179.6299 -0.6505 2.0519 -178.2285 1.7621 179.3927 179.2695 -3.0999 0.3491 179.7613 -179.3636 0.0487 -178.6827 1.8666 1.0286 -178.4221 179.4213 -1.1729 1.7205 -178.8737 -1.7294 179.1774 178.8793 -0.2138 0.6888 179.7846 -178.6958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909928 0.000000 6.806764 8.706178 0.000000 4.061396 6.093525 2.765751 0.000000 4.880631 7.240953 2.358896 1.370903 0.000000 7.186013 9.612981 2.299447 3.626424 2.374756 0.000000 1.391841 2.457407 6.339592 3.661348 4.783559 7.155972 0.000000 2.396074 3.735155 4.983463 2.395753 3.658028 6.001566 1.412430 0.000000 2.454666 1.390123 7.386896 4.839611 6.062647 8.425956 1.409966 2.445795 0.000000 3.677272 4.181534 4.913873 2.868779 4.238839 6.402019 2.423040 1.404558 2.794002 0.000000 3.726197 2.374767 7.332211 5.087378 6.423975 8.706588 2.439947 2.829689 1.400556 2.428532 0.000000 4.187447 3.656396 6.200577 4.264930 5.634986 7.787955 2.797028 2.435733 2.412351 1.397337 1.396469 0.000000 2.756012 4.936489 4.057835 1.305694 2.304767 4.676872 2.479213 1.472714 3.779406 2.527258 4.301814 3.802627 0.000000 1.456149 3.055413 7.649350 5.025126 5.755235 7.961526 2.384040 3.443597 3.054488 4.633017 4.359320 4.994660 3.763552 0.000000 3.059715 1.454796 9.308666 6.597832 7.626289 9.980021 3.062901 4.380824 2.385921 5.007307 3.431720 4.628775 5.388316 3.381081 0.000000 6.259865 8.469321 1.209236 2.385367 1.436859 1.421210 6.027057 4.776190 7.221095 5.040661 7.390848 6.413668 3.581872 7.098714 8.938568 0.000000 4.554051 5.276201 4.063779 2.560680 3.859482 5.790362 3.414955 2.161186 3.888890 1.094914 3.418681 2.164397 2.751900 5.524468 6.075670 4.384567 0.000000 4.604821 2.574440 8.323044 6.159234 7.503382 9.770087 3.420919 3.918660 2.154235 3.422942 1.089067 2.173871 5.390553 5.090230 3.616619 8.438665 4.327600 0.000000 5.277531 4.527405 6.473866 4.923596 6.275596 8.274701 3.887203 3.418817 3.401187 2.155537 2.155232 1.090233 4.680121 6.056003 5.515508 6.867361 2.484558 2.504987 0.000000 2.287238 4.947884 4.766055 2.156441 2.647440 4.905470 2.609303 2.173087 4.017357 3.465130 4.839868 4.608819 1.104302 3.193751 5.215440 4.060374 3.830946 5.903584 5.574228 0.000000 2.108527 2.335755 8.427782 5.797176 6.662138 8.920607 2.634431 3.895860 2.756709 4.877076 4.038506 4.928732 4.537813 1.096821 2.803612 7.975738 5.867165 4.571068 5.940301 4.130923 0.000000 2.089029 3.727814 7.155751 4.714935 5.391575 7.502308 2.706590 3.422263 3.496869 4.558933 4.618237 5.046280 3.577230 1.093101 4.326664 6.645907 5.333934 5.403924 6.060300 3.076878 1.806547 0.000000 1.998462 3.817374 8.170875 5.565044 6.097459 8.191713 3.244809 4.251666 3.969560 5.536051 5.328490 5.974710 4.317152 1.094489 3.775430 7.484071 6.386432 6.040640 7.052182 3.517421 1.812681 1.809867 0.000000 2.345724 2.108367 8.832165 6.076114 6.972247 9.283434 2.772355 4.072497 2.640669 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|V|V|V|V|V|V|V|V|V|V|V -18.78844 -18.78073 -18.73727 -14.06091 -14.03876 -14.01787 -10.03251 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3.450582 1.094591 2.199516 5.408319 5.111518 3.649038 8.548349 4.371528 0.000000 5.341163 4.603753 6.641478 4.952508 6.317199 8.371396 3.923774 3.450060 3.435189 2.171418 2.177157 1.094995 4.695032 6.120198 5.559978 6.997993 2.524614 2.535168 0.000000 2.394536 5.029435 4.775710 2.136182 2.575667 4.755720 2.670331 2.195331 4.090053 3.490928 4.896135 4.653456 1.106096 3.359404 5.313797 3.992443 3.814992 5.965405 5.620237 0.000000 2.139453 2.380068 8.691596 5.928093 6.752254 8.949820 2.723246 4.001923 2.827358 4.993561 4.108030 5.030666 4.660388 1.104011 2.961798 8.117561 5.976592 4.618708 6.040894 4.304742 0.000000 2.133374 3.727400 7.446651 4.847684 5.498343 7.566418 2.749790 3.494804 3.495785 4.613734 4.599341 5.061989 3.715464 1.106466 4.450497 6.812865 5.385654 5.364070 6.071768 3.297747 1.809070 0.000000 2.068869 3.882246 8.357152 5.675569 6.159179 8.146045 3.335727 4.344834 4.056634 5.639087 5.409615 6.073174 4.431119 1.100834 3.989866 7.557661 6.470812 6.110639 7.150158 3.683521 1.813771 1.808965 0.000000 2.450648 2.142156 8.937910 6.161395 7.031130 9.243196 2.858073 4.142202 2.723649 5.035946 3.965173 4.969719 4.901104 3.003933 1.105184 8.389400 6.039767 4.388470 5.950811 4.601620 2.746228 4.032527 3.271701 0.000000 3.790171 2.132004 9.472214 6.824185 7.882030 10.138169 3.522032 4.625707 2.739574 5.045793 3.432003 4.559134 5.702267 4.461622 1.106509 9.132580 6.053520 3.493922 5.325082 5.715232 3.992856 5.346915 4.957764 1.809754 0.000000 3.917299 2.067857 10.453038 7.674047 8.651281 10.918100 4.071351 5.433509 3.331642 6.068748 4.309668 5.608272 6.423220 3.975437 1.100747 9.994415 7.143030 4.291997 6.442854 6.225736 3.218769 4.927150 4.300657 1.812924 1.806978 0.000000 4.707033 7.317174 3.273641 2.096721 1.031943 2.495599 4.884976 3.985431 6.266117 4.849260 6.832105 6.224062 2.519797 5.521987 7.591173 2.129878 4.635700 7.926520 6.987172 2.323755 6.532999 5.244431 5.682501 6.844248 7.896686 8.523123 0.000000 6.968715 9.596242 3.263667 3.934167 2.559553 1.017916 7.153573 6.161556 8.516467 6.815988 8.983859 8.221426 4.724433 7.716605 9.836017 2.145913 6.353801 10.074987 8.847875 4.600698 8.757847 7.369957 7.770638 9.054597 10.095170 10.769085 2.282717 0.000000 8.136781 10.535695 2.539258 4.456669 3.263508 1.016678 8.058246 6.865682 9.323099 7.190829 9.548460 8.572305 5.560958 8.945476 10.893183 2.061714 6.490170 10.609766 9.007512 5.747141 9.926898 8.522886 9.151555 10.218046 11.056053 11.885029 3.509325 1.752815 0.000000 1.1488633 0.2196880 0.1912087 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6546 LenP2D= 21558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.452958726423 -777.329955634585 0.123003091838 -777.667175980097 -0.337220345511 -777.692556954086 -0.025380973989 -777.742203419426 -0.049646465340 -777.750893162130 -0.008689742704 -777.751572456652 -0.000679294522 -777.751621355016 -0.000048898364 -777.751639614956 -0.000018259940 -777.751710358757 -0.000070743801 -777.751710137266 0.000000221491 -777.751710599405 -0.000000462138 -777.751710628249 -0.000000028845 -777.751710662283 -0.000000034034 -777.751710663793 -0.000000001510 -777.751710663853 -0.000000000060 -777.751710663888 -0.000000000035 -777.751710663885 0.000000000003 -777.751710664 18 7.748831538165e+02 -3.931408277368e+03 1.322245664959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12427221e-01 2.02617091e+00 -7.73993490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000613919 0.004442047 -0.008666464 0.006013250 0.001984030 0.008342490 -0.002430634 -0.061407965 0.020108848 -0.003599160 -0.002719326 -0.002573711 -0.012797424 -0.006986974 0.006619889 0.007708676 -0.005752438 -0.002974845 -0.004085910 -0.008650239 -0.004910088 -0.007359203 0.007574049 -0.001490374 -0.000888108 -0.008377704 0.006500168 -0.011225460 -0.011671520 0.001443647 0.003490475 -0.001095169 0.001191505 -0.005365154 -0.011165349 0.000604309 0.014350664 -0.002333570 0.000553075 0.002236611 0.009577630 -0.004598742 0.009157878 0.004849674 0.003917052 -0.002882125 0.064157010 -0.019507870 -0.000579266 0.002177130 -0.000013313 0.003737826 -0.000179110 0.000365146 -0.000465627 -0.003457354 0.000056875 -0.005588317 0.001480817 -0.001340953 0.004215917 0.000413030 0.003411628 -0.002368538 0.001520645 0.008623995 0.003209459 0.007014028 0.006054808 -0.001734238 0.004563701 -0.004367945 0.001537846 -0.002422696 -0.008507990 0.004484589 0.004821458 -0.007110040 -0.000612270 0.003672392 -0.001292209 0.004889744 0.012307957 -0.006274355 -0.002437583 -0.004336183 0.005835465 0.064157010 0.011389086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.763855910566 -777.763863998376 -0.000008087810 -777.763863965993 0.000000032383 -777.763864030692 -0.000000064699 -777.763864042885 -0.000000012193 -777.763864044222 -0.000000001337 -777.763864044234 -0.000000000012 -777.763864044234 0.000000000000 -777.763864044 8 7.741799336457e+02 -3.908369543104e+03 1.311208650503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 V V V V V V V V V V V -18.788470 -18.781825 -18.728688 -14.063460 -14.042543 -14.024381 -10.032539 -9.964121 -9.961005 -9.945532 -9.941818 -9.938092 -9.922273 -9.907727 -9.906427 -9.901696 -0.970874 -0.967596 -0.946331 -0.921652 -0.837147 -0.785883 -0.760434 -0.692687 -0.681286 -0.638163 -0.615387 -0.603825 -0.561494 -0.545692 -0.535123 -0.513699 -0.485297 -0.467322 -0.460612 -0.441772 -0.428096 -0.414591 -0.410024 -0.400755 -0.399449 -0.389043 -0.382433 -0.377229 -0.351405 -0.348034 -0.333359 -0.329953 -0.318635 -0.302877 -0.289174 -0.255138 -0.249274 -0.234736 -0.228807 -0.218445 -0.210922 -0.203671 -0.189128 -0.078498 -0.035476 -0.001344 0.017269 0.023585 0.029060 0.052601 0.068549 0.088282 0.097805 0.112776 0.115752 0.119321 0.129486 0.144797 0.149704 0.152662 0.155748 0.162463 0.165403 0.168502 0.176138 0.186629 0.196614 0.218519 0.222615 0.231144 0.240236 0.244554 0.253659 0.268904 0.270464 0.272545 0.288166 0.294580 0.304186 0.305326 0.309936 0.319454 0.333746 0.343879 0.352751 0.366551 0.373432 0.376434 0.390244 0.402082 0.404672 0.406535 0.412388 0.419364 0.432552 0.452220 0.457307 0.469377 0.471709 0.480864 0.507255 0.514567 0.525647 0.537474 0.558578 0.562418 0.586777 0.596062 0.611243 0.611890 0.631163 0.650895 0.666355 0.677649 0.721673 0.753800 0.782679 0.796257 0.800353 0.807097 0.829035 0.832793 0.839897 0.872328 0.883678 0.904179 0.906275 0.922533 0.945295 0.950554 0.972615 0.989114 1.010400 1.026391 1.054648 1.070278 1.075497 1.104830 1.114169 1.133203 1.140737 1.157570 1.172033 1.194962 1.204571 1.255101 1.272892 1.296886 1.343483 1.455701 1.534722 1.653176 1.721366 1.753514 22.282839 22.343392 22.510024 22.530715 22.548329 22.573767 22.617285 22.663583 22.704466 22.783511 31.405737 31.435478 31.530379 41.543013 41.546021 41.563088 29.117655 29.117625 29.117809 22.045823 22.046774 22.046676 15.961382 15.955064 15.955749 15.958523 15.958596 15.953550 15.953628 15.954488 15.955715 15.954365 2.223867 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85944 0.93815 0.91961 1.30850 0.98709 1.13163 0.44716 0.21839 0.37400 1.13234 0.85942 0.94038 0.91831 1.08337 1.26069 1.08034 0.30978 0.40210 0.32207 1.13253 0.85919 0.97756 0.83975 1.28692 1.03057 1.06284 0.44156 0.23077 0.38646 1.15989 0.83011 0.90148 0.77860 0.88190 1.11866 0.86253 -0.05188 0.20826 0.26005 1.15917 0.83117 0.83330 0.70095 0.93494 0.95303 1.20718 0.12462 0.16828 0.47809 1.15909 0.83139 0.82049 0.72151 0.97173 0.97216 1.20726 0.22961 0.18064 0.55510 1.17440 0.81382 0.76167 0.37078 0.94832 0.75462 0.83725 0.03918 0.00667 0.22358 1.17434 0.81387 0.75402 0.45566 0.89714 0.92153 0.79410 -0.15288 -0.20742 0.22165 1.17442 0.81395 0.76598 0.33071 0.78658 0.91628 0.83865 0.00100 -0.06599 0.21308 1.17437 0.81401 0.75157 0.58207 0.95702 0.90264 0.75376 0.13715 0.09356 0.22234 1.17438 0.81406 0.75243 0.55184 0.94224 0.90346 0.77031 0.11974 0.08298 0.24389 1.17440 0.81414 0.75322 0.52943 0.90854 0.94032 0.76177 -0.06109 0.14229 0.24809 1.17432 0.81411 0.76048 0.52339 0.87490 0.93890 0.79870 0.01630 0.24707 0.24130 1.17438 0.81431 0.74673 0.69799 0.93468 0.88838 0.80188 0.18361 0.16517 0.12314 1.17438 0.81432 0.74665 0.69509 0.95893 0.92016 0.74638 0.19434 0.18252 0.09531 1.17451 0.81459 0.79907 0.09902 0.84074 0.86353 0.78165 0.12905 0.04679 0.14828 0.51022 0.20302 0.51112 0.23723 0.51515 0.25370 0.50954 0.24989 0.50875 0.22871 0.51261 0.26314 0.51425 0.25878 0.51003 0.24019 0.51264 0.26312 0.51411 0.25649 0.49553 0.23839 0.49413 0.20544 0.48707 0.16731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.316289 -0.308779 -0.248144 0.050384 -0.390728 -0.648980 0.069707 0.327995 0.225347 -0.388498 -0.355341 -0.211093 -0.389459 -0.530258 -0.528080 0.302761 0.286753 0.251655 0.231152 0.240577 0.262544 0.224252 0.226977 0.249778 0.224238 0.229403 0.266074 0.300434 0.345617 0.00000 2.90251612e-01 2.34511970e+00 -4.04675794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7377 5.9607 -1.0286 6.0936 -81.3141 -81.7750 -95.0599 -20.8849 0.0794 0.5086 4.7356 4.2747 -9.0103 -20.8849 0.0794 0.5086 -94.8004 5.4906 -2.0458 2.9109 124.6130 -48.6361 5.8436 4.1280 6.4010 6.0802 -4656.6274 -987.8974 -239.6456 -467.6317 -0.6883 -48.2715 10.4260 3.4183 25.5148 -1003.3540 -981.2608 -236.3203 -29.5955 43.1420 29.1646 0 -777.763864 9.861E-9 1.638E-5 3.52079,3.1781227,-6.6989127,-15.5274287,0.0590569,0.3781022 C01 [X(C10H13N3O3)] 0.2902516 2.3451197 -0.4046758 @ -0.000008005 0.000023723 -0.000030323 -0.000027984 -0.000059829 -0.000012539 0.000008378 0.000029987 0.000001584 0.000024164 0.000002868 -0.000005808 -0.000010758 0.000018382 -0.000011182 0.000016090 0.000009060 -0.000030922 -0.000021850 -0.000044597 0.000005587 0.000015290 -0.000005597 0.000004851 0.000034886 0.000054466 0.000003810 -0.000010258 0.000003008 0.000004322 0.000009483 -0.000007489 0.000014641 -0.000001715 0.000000530 0.000008439 -0.000019342 -0.000003488 -0.000003158 -0.000000258 0.000008460 0.000019980 0.000011381 0.000031890 -0.000013368 -0.000021479 -0.000045092 0.000023909 0.000000996 -0.000001193 0.000004490 -0.000003879 -0.000003594 0.000002974 0.000000315 -0.000001271 0.000008677 0.000006643 0.000000088 0.000003170 0.000003010 0.000004162 -0.000001714 -0.000000280 0.000002829 -0.000006374 0.000006041 0.000003089 -0.000005924 0.000002250 -0.000011541 -0.000006029 -0.000001057 -0.000007729 0.000001867 0.000001163 -0.000007147 -0.000000089 -0.000000007 -0.000002011 0.000005150 -0.000005903 0.000010590 0.000005493 -0.000007315 -0.000002552 0.000008487 210.12529999999992 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235189 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3461.inp" -scrdir="/scratch/" chk=000235189-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 000235189 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000020 0.030931 0.006996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.2171100510 186 436 186 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899940 0.000000 6.950791 8.880041 0.000000 4.139658 6.154223 2.820556 0.000000 4.923230 7.276057 2.369193 1.376572 0.000000 7.149327 9.607656 2.333719 3.622949 2.339807 0.000000 1.417589 2.477800 6.472314 3.699341 4.798942 7.132636 0.000000 2.443068 3.774865 5.105550 2.417327 3.666156 5.995800 1.425510 0.000000 2.476813 1.417516 7.542257 4.885063 6.092349 8.431571 1.423455 2.469053 0.000000 3.741695 4.246109 5.049512 2.883098 4.259237 6.448074 2.454463 1.424801 2.828973 0.000000 3.758759 2.428555 7.491478 5.119689 6.451899 8.742343 2.454622 2.847048 1.409366 2.448939 0.000000 4.246209 3.728975 6.353634 4.288311 5.663954 7.848191 2.828819 2.458816 2.445383 1.406344 1.416280 0.000000 2.821337 4.974923 4.134400 1.318430 2.302416 4.639483 2.497429 1.467355 3.804845 2.526447 4.314228 3.811143 0.000000 1.483637 3.076596 7.870789 5.132255 5.822860 7.957752 2.443271 3.518857 3.094373 4.713172 4.395610 5.058992 3.868748 0.000000 3.122222 1.481668 9.410589 6.655367 7.663723 9.940574 3.113242 4.420203 2.436554 5.052626 3.475186 4.678194 5.433514 3.521886 0.000000 6.319091 8.554585 1.255532 2.418877 1.419257 1.397632 6.084051 4.836168 7.303159 5.133010 7.488174 6.520255 3.605003 7.204873 8.982977 0.000000 4.605849 5.340253 4.184784 2.542885 3.861382 5.848234 3.435556 2.165495 3.922986 1.094266 3.449672 2.186821 2.724333 5.593980 6.110696 4.473750 0.000000 4.629861 2.619152 8.496014 6.198084 7.538635 9.818802 3.435385 3.941342 2.156099 3.450582 1.094591 2.199515 5.408318 5.111518 3.649038 8.548349 4.371528 0.000000 5.341163 4.603753 6.641478 4.952508 6.317199 8.371396 3.923774 3.450060 3.435190 2.171418 2.177157 1.094995 4.695032 6.120198 5.559978 6.997993 2.524613 2.535168 0.000000 2.394536 5.029434 4.775711 2.136182 2.575667 4.755720 2.670331 2.195331 4.090053 3.490928 4.896135 4.653456 1.106096 3.359404 5.313796 3.992443 3.814992 5.965405 5.620237 0.000000 2.139454 2.380069 8.691597 5.928094 6.752254 8.949820 2.723247 4.001923 2.827358 4.993561 4.108031 5.030667 4.660388 1.104011 2.961798 8.117562 5.976592 4.618708 6.040895 4.304742 0.000000 2.133375 3.727400 7.446651 4.847684 5.498343 7.566418 2.749790 3.494804 3.495785 4.613733 4.599340 5.061988 3.715464 1.106466 4.450496 6.812865 5.385654 5.364070 6.071767 3.297747 1.809071 0.000000 2.068869 3.882247 8.357152 5.675568 6.159179 8.146045 3.335727 4.344834 4.056634 5.639087 5.409614 6.073174 4.431118 1.100834 3.989866 7.557661 6.470812 6.110639 7.150158 3.683521 1.813771 1.808966 0.000000 2.450648 2.142156 8.937911 6.161395 7.031131 9.243196 2.858073 4.142202 2.723648 5.035946 3.965173 4.969719 4.901104 3.003933 1.105184 8.389400 6.039767 4.388470 5.950811 4.601620 2.746229 4.032527 3.271701 0.000000 3.790171 2.132005 9.472214 6.824184 7.882030 10.138169 3.522032 4.625706 2.739574 5.045792 3.432003 4.559134 5.702267 4.461622 1.106510 9.132580 6.053520 3.493922 5.325082 5.715232 3.992857 5.346915 4.957764 1.809754 0.000000 3.917299 2.067858 10.453038 7.674046 8.651280 10.918099 4.071351 5.433508 3.331642 6.068747 4.309668 5.608272 6.423219 3.975437 1.100746 9.994415 7.143030 4.291997 6.442854 6.225735 3.218769 4.927150 4.300657 1.812923 1.806978 0.000000 4.707033 7.317174 3.273641 2.096721 1.031944 2.495599 4.884976 3.985431 6.266117 4.849260 6.832104 6.224062 2.519797 5.521987 7.591172 2.129879 4.635700 7.926520 6.987172 2.323755 6.532999 5.244430 5.682500 6.844248 7.896686 8.523122 0.000000 6.968715 9.596242 3.263667 3.934166 2.559553 1.017915 7.153572 6.161556 8.516467 6.815988 8.983858 8.221426 4.724433 7.716605 9.836016 2.145913 6.353801 10.074986 8.847875 4.600698 8.757848 7.369958 7.770638 9.054597 10.095170 10.769084 2.282718 0.000000 8.136781 10.535695 2.539258 4.456669 3.263508 1.016678 8.058246 6.865682 9.323099 7.190829 9.548459 8.572305 5.560958 8.945476 10.893182 2.061714 6.490170 10.609766 9.007512 5.747141 9.926899 8.522886 9.151555 10.218046 11.056053 11.885029 3.509326 1.752815 0.000000 C10H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:15,14,12,10,11,13,8,9,7,16,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:29OOO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;s4;;s1;s7;s2s7;s8;s9;s10s11;s4s8;s1;s2;s3s5s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1488634 0.2196880 0.1912087 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= 7503 NPrTT= 38601 LenC2= 6546 LenP2D= 21558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.469492957642 -777.265802941262 0.203690016380 -777.668384879810 -0.402581938547 -777.721718325169 -0.053333445359 -777.753728949582 -0.032010624413 -777.763117597773 -0.009388648191 -777.763751765846 -0.000634168073 -777.763801350503 -0.000049584657 -777.763825225539 -0.000023875037 -777.763846216626 -0.000020991086 -777.763845508529 0.000000708096 -777.763846529156 -0.000001020626 -777.763846525500 0.000000003656 -777.763846555055 -0.000000029555 -777.763846556364 -0.000000001309 -777.763846556431 -0.000000000068 -777.763846556447 -0.000000000016 -777.763846556459 -0.000000000012 -777.763846556 18 7.741800224293e+02 -3.908369800629e+03 1.311208821592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510303. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 7.24D+02 2.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.57D+02 4.18D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 9.29D-01 9.69D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 5.24D-04 2.15D-03. 62 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 6.43D-08 2.85D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 5.97D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.05D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.465 10.094 157.971 -0.654 -4.599 72.265 468.367 12.223 314.786 -7.396 -17.657 109.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.300S 2017-12-17T20:13:01.000+01:00 -18.78847 -18.78182 -18.72869 -14.06346 -14.04254 -14.02438 -10.03254 -9.96412 -9.96100 -9.94553 -9.94182 -9.93809 -9.92227 -9.90772 -9.90642 -9.90169 -0.97087 -0.96760 -0.94633 -0.92165 -0.83715 -0.78588 -0.76043 -0.69269 -0.68128 -0.63816 -0.61539 -0.60382 -0.56149 -0.54569 -0.53512 -0.51370 -0.48530 -0.46732 -0.46061 -0.44177 -0.42809 -0.41459 -0.41002 -0.40076 -0.39945 -0.38904 -0.38243 -0.37723 -0.35140 -0.34803 -0.33336 -0.32995 -0.31863 -0.30288 -0.28917 -0.25514 -0.24927 -0.23474 -0.22881 -0.21844 -0.21092 -0.20367 -0.18913 -0.07850 -0.03547 -0.00134 0.01727 0.02359 0.02906 0.05260 0.06855 0.08828 0.09780 0.11278 0.11575 0.11932 0.12948 0.14480 0.14970 0.15266 0.15575 0.16246 0.16540 0.16851 0.17614 0.18663 0.19662 0.21852 0.22262 0.23115 0.24023 0.24456 0.25367 0.26890 0.27047 0.27255 0.28817 0.29460 0.30419 0.30532 0.30993 0.31946 0.33374 0.34388 0.35276 0.36655 0.37344 0.37644 0.39024 0.40209 0.40469 0.40654 0.41240 0.41938 0.43257 0.45222 0.45731 0.46938 0.47171 0.48087 0.50726 0.51457 0.52564 0.53747 0.55858 0.56242 0.58678 0.59607 0.61125 0.61190 0.63115 0.65090 0.66636 0.67766 0.72167 0.75379 0.78268 0.79625 0.80035 0.80710 0.82903 0.83280 0.83990 0.87234 0.88368 0.90418 0.90628 0.92253 0.94529 0.95055 0.97262 0.98913 1.01041 1.02639 1.05465 1.07028 1.07550 1.10483 1.11417 1.13320 1.14074 1.15759 1.17203 1.19496 1.20458 1.25509 1.27289 1.29689 1.34348 1.45571 1.53472 1.65318 1.72137 1.75352 22.28284 22.34339 22.51002 22.53071 22.54833 22.57377 22.61729 22.66359 22.70447 22.78352 31.40574 31.43548 31.53038 41.54301 41.54602 41.56309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.316297 -0.308801 -0.248150 0.050385 -0.390738 -0.648978 0.069745 0.328057 0.225366 -0.388523 -0.355339 -0.211122 -0.389489 -0.530287 -0.528048 0.302772 0.286742 0.251640 0.231158 0.240591 0.262542 0.224260 0.226992 0.249772 0.224230 0.229396 0.266075 0.300434 0.345617 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 N N N C C C C C C C C C C -0.316297 -0.308801 -0.248150 0.050385 -0.124663 -0.002927 0.069745 0.328057 0.225366 -0.101781 -0.103699 0.020036 -0.148898 0.183506 0.175350 0.302772 0.00000 2.79036944e-01 -2.36025951e+00 3.14786087e-01 2.60464889e+02 1.00935735e+01 1.57970804e+02 -6.54094242e-01 -4.59907527e+00 7.22651657e+01 -11.4747 -3.0615 -0.0003 0.0003 0.0009 4.1930 23.3322 40.2724 55.5331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3087 40.2212 55.5254 80.0690 94.6113 103.2932 154.1822 159.0042 163.7325 168.3244 168.4418 209.4526 247.3318 262.3599 289.2538 341.7039 350.7315 372.6650 405.5705 455.4254 477.1537 487.3643 538.4588 547.1623 585.6555 589.3323 617.0181 655.3850 707.5276 728.9299 753.9021 781.7107 815.5320 892.2192 919.5852 943.9755 948.9925 953.2560 989.2162 994.2558 1042.7698 1063.0757 1113.4528 1114.4320 1128.3196 1146.5089 1153.5707 1164.0869 1180.1674 1232.7232 1275.6331 1287.0992 1322.8256 1373.5271 1412.1221 1429.2722 1441.1921 1456.4257 1459.4089 1460.3462 1478.4129 1488.5364 1509.9680 1569.5995 1588.5147 1596.0248 1605.3530 1683.0886 2970.2989 2973.9540 3012.8656 3066.3111 3073.4569 3119.8902 3120.7966 3141.2541 3160.7816 3173.1309 3361.9268 3538.8811 3696.3993 4.6668 4.2728 4.6182 3.4519 4.3709 2.7600 3.4074 1.3555 2.0466 1.5979 1.6608 3.8260 5.6853 4.9491 3.2376 1.7021 4.8667 7.2044 4.8846 4.7838 4.0829 1.1275 5.2216 4.1959 1.3145 4.4434 4.3231 5.8698 8.5322 5.7881 2.2593 5.5271 1.9540 5.2752 1.3832 4.6155 4.3229 1.5113 1.3673 4.2753 2.5479 2.0158 1.2400 1.2391 4.3779 1.5022 1.3550 2.0884 1.4226 2.2743 1.7986 2.2111 2.3972 5.4044 1.6187 1.2941 1.7942 1.1359 1.3114 1.4682 1.0597 1.0525 1.9552 6.9342 6.0460 6.7590 1.2242 5.3990 1.0307 1.0309 1.0875 1.1044 1.1037 1.1025 1.1035 1.0866 1.0923 1.0993 1.0749 1.0459 1.1035 0.0015 0.0041 0.0084 0.0130 0.0231 0.0173 0.0477 0.0202 0.0323 0.0267 0.0278 0.0989 0.2049 0.2007 0.1596 0.1171 0.3527 0.5895 0.4734 0.5846 0.5477 0.1578 0.8920 0.7401 0.2656 0.9092 0.9697 1.4855 2.5165 1.8120 0.7566 1.9899 0.7657 2.4742 0.6892 2.4232 2.2938 0.8092 0.7883 2.4901 1.6324 1.3422 0.9057 0.9067 3.2838 1.1634 1.0624 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