Gaussian 09 GINC-KIMIK2032 CBGUSER 000240021 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4000.inp" -scrdir="/scratch/" chk=000240021.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 000240021 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 9 8 10 9 17 10 18 7 27 28 8 29 30 8 11 12 13 19 14 20 15 21 16 22 17 23 18 24 25 26 1.3212 1.4097 1.3212 1.4097 1.3744 1.3595 1.3744 1.3595 1.3775 1.0202 1.0138 1.3775 1.0138 1.0202 1.536 1.4203 1.4203 1.3895 1.0883 1.3895 1.0883 1.4032 1.0906 1.4032 1.0906 1.3997 1.0855 1.3997 1.0855 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 7 8 9 10 7 7 27 8 8 29 1 1 5 2 2 6 1 1 3 2 2 4 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 3 3 15 4 4 16 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 9 10 17 18 27 28 28 29 30 30 5 8 8 6 7 7 3 11 11 4 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 15 25 25 16 26 26 126.5712 126.5702 118.2748 118.2747 119.3859 119.8829 116.2184 119.8828 119.3856 116.2183 130.1383 113.8626 115.8906 130.1377 113.8629 115.8908 121.5899 116.591 121.8185 121.5895 116.5911 121.8187 118.5384 119.6115 121.8496 118.5382 119.6116 121.8497 119.9675 120.1302 119.9023 119.9675 120.1302 119.9023 118.5926 120.6968 120.7107 118.5926 120.6968 120.7106 122.8079 115.7316 121.4604 122.8079 115.7316 121.4605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 7 7 10 10 8 8 17 17 9 9 18 18 10 10 27 27 28 28 29 29 30 30 1 1 5 5 1 1 3 3 2 2 4 4 9 9 19 19 10 10 20 20 11 11 21 21 12 12 22 22 13 13 23 23 14 14 24 24 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 9 9 8 8 10 10 9 9 17 17 10 10 18 18 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 8 3 11 6 7 4 12 1 11 15 25 2 12 16 26 1 8 1 8 2 7 2 7 2 6 2 6 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 3 25 3 25 4 26 4 26 7.4374 -176.5633 -1.0011 178.7154 7.4375 -176.5633 -1.0006 178.7158 179.6738 -0.0279 0.165 -179.908 179.6736 -0.0279 0.1649 -179.908 -11.8344 172.2326 -167.117 16.95 -167.1166 16.9505 -11.8352 172.2319 141.9098 -41.4892 -41.4891 135.1118 -179.7969 -0.0568 -0.081 179.6591 -179.7966 -0.0566 -0.081 179.659 0.0571 -179.9893 -179.6769 0.2767 0.057 -179.9893 -179.6769 0.2768 0.0699 -179.9549 -179.8838 0.0914 0.0699 -179.9549 -179.8838 0.0913 -0.1875 179.8896 179.8374 -0.0856 -0.1874 179.8896 179.8374 -0.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7398 LenP2D= 24073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.49D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01564 0.01578 0.01672 0.01724 0.01831 0.01851 0.01927 0.01929 0.01989 0.01989 0.02008 0.02034 0.02037 0.02069 0.02071 0.02110 0.02111 0.02120 0.02121 0.02149 0.02150 0.02158 0.02159 0.02734 0.03288 0.12427 0.13088 0.15913 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16171 0.21919 0.22000 0.22229 0.22416 0.24305 0.24409 0.24849 0.24999 0.25000 0.25000 0.25000 0.25000 0.26583 0.28686 0.34114 0.34115 0.34696 0.34741 0.34963 0.35012 0.35262 0.35337 0.40102 0.40272 0.41652 0.42247 0.43392 0.43784 0.44052 0.44301 0.44452 0.44495 0.45165 0.45347 0.46229 0.46405 0.48642 0.49184 0.49557 0.51600 0.51992 0.55251 0.57621 0.61633 0.85571 RFO step: Lambda=-1.28260220D-06. 1 2 3 0.00162950 0.00000244 0.00000000 0.00001002 0.00000998 0.00000998 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 R30 R31 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 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.52784 2.64247 2.52784 2.64247 2.62359 2.57768 2.62359 2.57768 2.56822 1.95938 1.93688 2.56822 1.93688 1.95938 2.85322 2.69964 2.69964 2.65345 2.06565 2.65345 2.06565 2.68242 2.06992 2.68242 2.06992 2.66336 2.06713 2.66336 2.06713 2.07189 2.07189 2.13096 2.13096 2.06906 2.06906 2.01884 2.03091 2.23343 2.03091 2.01884 2.23343 2.23339 2.03390 2.01589 2.23339 2.03390 2.01589 2.12163 2.05340 2.10815 2.12163 2.05340 2.10815 2.08843 2.06179 2.13296 2.08843 2.06179 2.13296 2.08314 2.09818 2.10186 2.08314 2.09818 2.10186 2.06115 2.12202 2.10001 2.06115 2.12202 2.10001 2.15643 2.02142 2.10533 2.15643 2.02142 2.10533 -0.00084 -3.14096 0.00066 -3.14058 -0.00084 -3.14096 0.00066 -3.14058 -3.14122 0.00001 -0.00004 -3.14147 -3.14122 0.00001 -0.00004 -3.14147 0.00025 3.14039 -3.14020 -0.00007 -3.14020 -0.00007 0.00026 3.14040 3.14054 0.00023 0.00023 -3.14008 3.14125 -0.00050 0.00001 3.14144 3.14125 -0.00050 0.00001 3.14144 0.00000 -3.14157 -3.14142 0.00019 0.00000 -3.14157 -3.14143 0.00018 -0.00003 3.14147 3.14154 -0.00014 -0.00003 3.14147 3.14154 -0.00014 0.00005 3.14147 -3.14144 -0.00002 0.00005 3.14147 -3.14144 -0.00002 -0.00014 -0.00009 -0.00014 -0.00009 -0.00004 -0.00008 -0.00004 -0.00008 -0.00010 -0.00002 0.00001 -0.00010 0.00001 -0.00002 0.00020 -0.00006 -0.00006 -0.00007 0.00000 -0.00007 0.00000 -0.00008 0.00000 -0.00008 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00042 -0.00042 -0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00029 0.00018 0.00011 -0.00029 0.00018 0.00011 -0.00019 0.00011 0.00008 -0.00019 0.00011 0.00008 -0.00004 0.00007 -0.00002 -0.00004 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00016 -0.00026 0.00003 -0.00016 0.00003 -0.00026 -0.00007 0.00004 0.00004 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00026 -0.00026 -0.00012 -0.00012 0.00000 -0.00012 -0.00002 -0.00012 0.00000 -0.00002 -0.00033 0.00047 -0.00015 -0.00033 0.00047 -0.00015 0.00008 -0.00010 0.00002 0.00008 -0.00010 0.00002 0.00010 -0.00013 0.00003 0.00010 -0.00012 0.00003 -0.00012 0.00002 0.00010 -0.00012 0.00002 0.00010 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00012 0.00000 -0.00012 0.00012 0.00000 -0.00012 0.00142 0.00063 -0.00009 -0.00025 0.00142 0.00063 -0.00009 -0.00025 -0.00037 -0.00021 0.00026 0.00021 -0.00037 -0.00021 0.00026 0.00021 -0.00194 -0.00117 -0.00042 0.00035 -0.00042 0.00035 -0.00194 -0.00117 0.00020 -0.00048 -0.00048 -0.00117 0.00017 0.00016 0.00001 0.00000 0.00017 0.00016 0.00001 0.00000 0.00015 0.00016 0.00015 0.00016 0.00015 0.00016 0.00015 0.00016 -0.00010 0.00005 -0.00011 0.00004 -0.00010 0.00005 -0.00011 0.00004 -0.00011 -0.00005 -0.00026 -0.00020 -0.00011 -0.00005 -0.00026 -0.00020 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00014 -0.00001 -0.00014 0.00002 0.00030 -0.00002 0.00002 -0.00002 0.00030 0.00062 -0.00015 -0.00015 -0.00018 -0.00004 -0.00018 -0.00004 -0.00024 -0.00001 -0.00024 -0.00001 -0.00003 -0.00008 -0.00003 -0.00008 -0.00004 -0.00004 -0.00017 -0.00017 0.00003 0.00003 -0.00038 0.00018 0.00021 0.00018 -0.00038 0.00021 -0.00022 -0.00014 0.00036 -0.00022 -0.00014 0.00036 -0.00029 0.00020 0.00009 -0.00029 0.00020 0.00009 -0.00018 0.00040 -0.00022 -0.00018 0.00040 -0.00022 0.00017 -0.00003 -0.00014 0.00017 -0.00003 -0.00014 0.00002 -0.00026 0.00024 0.00002 -0.00026 0.00024 -0.00013 -0.00013 0.00026 -0.00013 -0.00013 0.00026 -0.00014 -0.00187 -0.00030 -0.00099 -0.00015 -0.00187 -0.00031 -0.00099 -0.00037 0.00034 -0.00016 -0.00042 -0.00037 0.00034 -0.00016 -0.00042 0.00103 0.00273 -0.00147 0.00024 -0.00147 0.00024 0.00103 0.00273 0.00113 -0.00037 -0.00037 -0.00188 0.00044 0.00060 -0.00024 -0.00008 0.00044 0.00060 -0.00024 -0.00008 -0.00004 -0.00004 -0.00021 -0.00021 -0.00004 -0.00004 -0.00021 -0.00021 0.00021 0.00011 0.00021 0.00011 0.00021 0.00011 0.00021 0.00011 -0.00011 0.00016 -0.00001 0.00026 -0.00011 0.00016 -0.00001 0.00026 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00013 -0.00002 -0.00013 -0.00014 0.00004 0.00002 -0.00014 0.00002 0.00003 0.00055 -0.00011 -0.00011 -0.00017 -0.00002 -0.00017 -0.00002 -0.00019 -0.00002 -0.00019 -0.00002 -0.00002 -0.00006 -0.00002 -0.00006 -0.00003 -0.00003 -0.00042 -0.00043 -0.00009 -0.00009 -0.00034 0.00010 0.00024 0.00010 -0.00034 0.00024 -0.00055 0.00034 0.00021 -0.00055 0.00034 0.00021 -0.00021 0.00010 0.00011 -0.00021 0.00010 0.00011 -0.00008 0.00027 -0.00019 -0.00008 0.00027 -0.00019 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00003 -0.00020 0.00016 0.00003 -0.00020 0.00016 -0.00002 -0.00012 0.00014 -0.00002 -0.00012 0.00014 0.00127 -0.00123 -0.00039 -0.00124 0.00127 -0.00124 -0.00040 -0.00124 -0.00075 0.00013 0.00010 -0.00021 -0.00074 0.00013 0.00010 -0.00021 -0.00092 0.00157 -0.00189 0.00059 -0.00189 0.00059 -0.00092 0.00157 0.00133 -0.00085 -0.00086 -0.00305 0.00061 0.00077 -0.00023 -0.00007 0.00061 0.00077 -0.00023 -0.00007 0.00011 0.00012 -0.00006 -0.00005 0.00011 0.00012 -0.00006 -0.00005 0.00011 0.00015 0.00010 0.00015 0.00010 0.00015 0.00010 0.00014 -0.00022 0.00011 -0.00027 0.00006 -0.00022 0.00011 -0.00027 0.00006 2.52780 2.64245 2.52780 2.64245 2.62357 2.57754 2.62357 2.57754 2.56808 1.95942 1.93690 2.56808 1.93690 1.95942 2.85377 2.69953 2.69953 2.65328 2.06563 2.65328 2.06563 2.68223 2.06990 2.68223 2.06990 2.66334 2.06707 2.66334 2.06707 2.07186 2.07186 2.13053 2.13053 2.06897 2.06897 2.01850 2.03101 2.23367 2.03101 2.01850 2.23367 2.23285 2.03424 2.01610 2.23284 2.03424 2.01610 2.12142 2.05350 2.10826 2.12142 2.05350 2.10826 2.08835 2.06206 2.13277 2.08835 2.06207 2.13277 2.08319 2.09818 2.10182 2.08319 2.09818 2.10182 2.06118 2.12182 2.10018 2.06118 2.12182 2.10018 2.15642 2.02129 2.10547 2.15642 2.02129 2.10547 0.00044 3.14099 0.00026 3.14136 0.00043 3.14099 0.00026 3.14136 3.14122 0.00014 0.00006 3.14150 3.14123 0.00014 0.00006 3.14150 -0.00066 -3.14123 3.14109 0.00052 3.14109 0.00052 -0.00066 -3.14122 -3.14131 -0.00062 -0.00062 3.14006 -3.14133 0.00027 -0.00022 3.14137 -3.14133 0.00027 -0.00023 3.14137 0.00011 -3.14145 -3.14148 0.00014 0.00011 -3.14145 -3.14148 0.00013 0.00007 -3.14156 -3.14154 0.00000 0.00007 -3.14157 -3.14155 0.00000 -0.00017 3.14158 3.14147 0.00004 -0.00017 3.14158 3.14147 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000082 0.005407 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218864e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 7 9 8 10 9 17 10 18 7 27 28 8 29 30 8 11 12 13 19 14 20 15 21 16 22 17 23 18 24 25 26 1.3377 1.3983 1.3377 1.3983 1.3883 1.364 1.3883 1.364 1.359 1.0369 1.025 1.359 1.025 1.0369 1.5099 1.4286 1.4286 1.4041 1.0931 1.4041 1.0931 1.4195 1.0954 1.4195 1.0954 1.4094 1.0939 1.4094 1.0939 1.0964 1.0964 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A46 7 8 9 10 7 7 27 8 8 29 1 1 5 2 2 6 1 1 3 2 2 4 9 9 13 10 10 14 11 11 15 12 12 16 13 13 17 14 14 18 3 3 15 4 4 16 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 9 10 17 18 27 28 28 29 30 30 5 8 8 6 7 7 3 11 11 4 12 12 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 15 25 25 16 26 26 122.0949 122.095 118.5485 118.5485 115.671 116.3628 127.9662 116.3628 115.671 127.9662 127.9639 116.5339 115.5021 127.964 116.5339 115.5021 121.5606 117.6512 120.7881 121.5607 117.6512 120.7881 119.6584 118.1319 122.2096 119.6585 118.1319 122.2096 119.3552 120.217 120.4278 119.3552 120.217 120.4278 118.0952 121.5828 120.322 118.0952 121.5828 120.322 123.5545 115.8187 120.6268 123.5545 115.8187 120.6268 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 7 7 10 10 8 8 17 17 9 9 18 18 10 10 27 27 28 28 29 29 30 30 1 1 5 5 1 1 3 3 2 2 4 4 9 9 19 19 10 10 20 20 11 11 21 21 12 12 22 22 13 13 23 23 14 14 24 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 9 9 8 8 10 10 9 9 17 17 10 10 18 18 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 8 3 11 6 7 4 12 1 11 15 25 2 12 16 26 1 8 1 8 2 7 2 7 2 6 2 6 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 17 23 17 23 18 24 18 24 3 25 3 25 4 26 4 -0.048 180.0363 0.0376 180.0578 -0.0481 180.0362 0.0376 180.0579 180.0215 0.0006 -0.0025 180.0069 180.0216 0.0006 -0.0024 180.007 0.0145 -180.069 180.0796 -0.004 180.0795 -0.004 0.0151 -180.0685 -180.0603 0.0133 0.0133 180.0869 -180.0195 -0.0287 0.0006 179.9914 -180.0197 -0.0287 0.0005 179.9915 0.0 -179.999 -179.9904 0.0106 0.0001 -179.9989 -179.9904 0.0105 -0.0017 -180.0072 -180.0027 -0.0082 -0.0018 -180.0073 -180.0028 -0.0083 0.0031 179.9933 180.0085 -0.0013 0.0031 179.9932 180.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464639 0.000000 2.430208 5.193534 0.000000 5.193491 2.430200 7.328808 0.000000 2.447372 2.809265 2.883420 5.107617 0.000000 2.809267 2.447364 5.107636 2.883358 3.570702 0.000000 1.321204 2.397257 2.918958 4.436851 1.377529 2.470777 0.000000 2.397257 1.321200 4.436880 2.918926 2.470773 1.377529 1.536005 0.000000 1.409688 4.731528 1.374372 6.589977 3.053439 4.183730 2.439716 3.764603 0.000000 4.731515 1.409686 6.590015 1.374370 4.183729 3.053405 3.764597 2.439700 6.052734 0.000000 2.407675 5.822506 2.442228 7.407102 4.453538 4.891130 3.668438 4.766653 1.420300 7.045247 0.000000 5.822509 2.407674 7.407168 2.442229 4.891144 4.453506 4.766660 3.668428 7.045269 1.420300 8.112526 0.000000 3.678150 7.074120 2.809256 8.768429 5.396275 6.256295 4.845176 6.071466 2.415325 8.340989 1.389538 9.343398 0.000000 7.074113 3.678148 8.768489 2.809257 6.256307 5.396229 6.071467 4.845159 8.341000 2.415323 9.343382 1.389538 10.607280 0.000000 4.177870 7.396191 2.422707 9.347889 5.295350 6.918352 5.103154 6.515665 2.769159 8.746657 2.418159 9.625595 1.403159 10.955035 0.000000 7.396163 4.177864 9.347919 2.422707 6.918351 5.295290 6.515650 5.103128 8.746641 2.769155 9.625545 2.418159 10.954997 1.403158 11.452189 0.000000 3.653897 6.537064 1.359521 8.668678 4.175409 6.389930 4.274193 5.782898 2.346787 7.930300 2.767221 8.712179 2.409943 10.077783 1.399688 10.681346 0.000000 6.537019 3.653888 8.668681 1.359520 6.389915 4.175342 5.782871 4.274160 7.930261 2.346783 8.712106 2.767221 10.077716 2.409943 10.681314 1.399689 10.006669 0.000000 2.608065 5.838588 3.415478 7.102184 4.959833 4.589697 3.927868 4.718913 2.174652 6.926733 1.088283 8.081016 2.170515 9.221856 3.417631 9.357711 3.854805 8.355790 0.000000 5.838610 2.608067 7.102277 3.415479 4.589724 4.959814 4.718934 3.927868 6.926781 2.174652 8.081046 1.088283 9.221906 2.170515 9.357795 3.417630 8.355895 3.854804 8.184844 0.000000 4.559462 7.958431 3.899845 9.500869 6.440803 6.968480 5.795357 6.918409 3.411962 9.169677 2.154457 10.210326 1.090620 11.433720 2.164278 11.708407 3.402253 10.780639 2.511345 10.139932 0.000000 7.958432 4.559462 9.500946 3.899846 6.968501 6.440761 6.918417 5.795344 9.169702 3.411961 10.210324 2.154457 11.433737 1.090621 11.708466 2.164278 10.780726 3.402254 10.139893 2.511345 12.280990 0.000000 5.263347 8.454730 3.398428 10.430063 6.279876 7.998136 6.168297 7.595487 3.854440 9.810799 3.405498 10.657608 2.168480 11.994256 1.085512 12.518230 2.165494 11.761772 4.324621 10.349667 2.501035 12.724217 0.000000 8.454698 5.263341 10.430092 3.398428 7.998136 6.279813 7.595472 6.168269 9.810779 3.854436 10.657551 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0.000000 3.293443 2.222848 3.655768 4.654571 1.024953 3.849022 2.033377 2.503988 3.933672 3.521765 5.349057 4.037022 6.283701 5.440896 6.099422 6.241847 4.888685 5.861854 5.838175 3.600047 7.340589 6.080790 7.046839 7.325872 5.087141 6.741623 1.852887 0.000000 2.222849 3.293443 4.654570 3.655776 3.849021 1.024953 2.503987 2.033377 3.521767 3.933675 4.037027 5.349060 5.440901 6.283707 6.241850 6.099431 5.861855 4.888695 3.600054 5.838176 6.080796 7.340594 7.325875 7.046849 6.741622 5.087153 4.489459 4.304587 0.000000 3.729565 2.633846 6.043108 1.889316 4.455265 1.036862 3.364607 2.035429 5.122202 2.588176 5.835418 3.989600 7.232106 4.673756 7.917429 4.305463 7.351634 3.045176 5.452401 4.730224 7.918864 5.762897 9.010782 5.214525 8.108612 3.261584 5.352327 4.489460 1.852887 0.000000 1.8073406 0.1513223 0.1396315 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7386 LenP2D= 24135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.23D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.700909067336 -791.793562466527 -0.092653399191 -791.910683969047 -0.117121502520 -791.918263073092 -0.007579104045 -791.957720414173 -0.039457341081 -791.960912894602 -0.003192480430 -791.961243908841 -0.000331014239 -791.961274023798 -0.000030114957 -791.961279267302 -0.000005243505 -791.961241865040 0.000037402262 -791.961241831272 0.000000033768 -791.961242161174 -0.000000329902 -791.961242235233 -0.000000074058 -791.961242246204 -0.000000010971 -791.961242246371 -0.000000000167 -791.961242246425 -0.000000000054 -791.961242246419 0.000000000006 -791.961242246 17 7.884498159888e+02 -4.147170328060e+03 1.415608865790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00449757e-05 -2.71911934e-02 -4.28470977e-06 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009444774 -0.001559475 -0.005355664 -0.009446720 -0.001558626 0.005358956 -0.005573473 0.002906275 0.006235965 0.005571644 0.002903732 -0.006237124 0.004266075 -0.009960852 0.000638999 -0.004260949 -0.009961340 -0.000635080 -0.007124171 0.007758123 -0.005062215 0.007127477 0.007762177 0.005055818 -0.015314779 0.004331940 -0.000422535 0.015314974 0.004331864 0.000422460 -0.006213217 0.000637542 -0.001581677 0.006212280 0.000638295 0.001580983 0.008449038 -0.003999162 -0.008695034 -0.008449064 -0.003995808 0.008696941 0.007784978 -0.000079472 0.004788321 -0.007784756 -0.000081193 -0.004789622 -0.002605757 0.001984701 0.006072570 0.002604294 0.001981895 -0.006073345 -0.002984101 -0.000021889 -0.001691378 0.002984331 -0.000021157 0.001691845 0.001969656 -0.001129726 -0.002547327 -0.001969690 -0.001128771 0.002547643 0.005642933 -0.000403030 0.002170171 -0.005642808 -0.000403994 -0.002170168 0.000848523 -0.000172831 -0.000087672 -0.000848730 -0.000172867 0.000087789 0.009748216 -0.001168386 -0.006406462 -0.012098673 0.000873132 -0.003887372 0.012098140 0.000875014 0.003887944 -0.009750447 -0.001166108 0.006406268 0.015314974 0.005583412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.970271879923 -791.981938091497 -0.011666211573 -791.981958982043 -0.000020890546 -791.981965620130 -0.000006638087 -791.982037482715 -0.000071862585 -791.982041948996 -0.000004466281 -791.981878667954 0.000163281042 -791.981878829010 -0.000000161057 -791.981878743509 0.000000085502 -791.981878883532 -0.000000140024 -791.981878885972 -0.000000002440 -791.981878885998 -0.000000000026 -791.981878886060 -0.000000000062 -791.981878886 13 7.882170047494e+02 -4.156187159813e+03 1.420161099107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V -14.005449 -14.005446 -14.001704 -14.001703 -13.982833 -13.982830 -9.983575 -9.983480 -9.969400 -9.969398 -9.940643 -9.940642 -9.923754 -9.923753 -9.914142 -9.914142 -9.911730 -9.911726 -0.906908 -0.886678 -0.860043 -0.840660 -0.804360 -0.784808 -0.730256 -0.730055 -0.691093 -0.685161 -0.622455 -0.584825 -0.575202 -0.569991 -0.544987 -0.509315 -0.495612 -0.492829 -0.469772 -0.466474 -0.446059 -0.440987 -0.430182 -0.429888 -0.399907 -0.395435 -0.390302 -0.371834 -0.370379 -0.360204 -0.355359 -0.348156 -0.335262 -0.332641 -0.306653 -0.263994 -0.259448 -0.258085 -0.257159 -0.229769 -0.220719 -0.219861 -0.210220 -0.193414 -0.189799 -0.090007 -0.060556 -0.057118 -0.043834 -0.005624 0.056460 0.093117 0.095966 0.098550 0.102632 0.106879 0.117290 0.122361 0.123701 0.125581 0.127503 0.143175 0.147526 0.149911 0.163831 0.174328 0.196406 0.198117 0.206755 0.215826 0.231853 0.234215 0.247382 0.250638 0.257352 0.257859 0.262271 0.263155 0.276320 0.279689 0.290209 0.307962 0.308870 0.316169 0.321803 0.324890 0.325379 0.333144 0.342812 0.350510 0.354989 0.355528 0.358355 0.368811 0.372046 0.375495 0.381157 0.384974 0.395813 0.396020 0.403390 0.406448 0.407753 0.421366 0.438870 0.439231 0.460973 0.464559 0.469548 0.482306 0.489500 0.511003 0.513538 0.520437 0.539589 0.548634 0.564736 0.586637 0.587382 0.589652 0.595815 0.609644 0.640604 0.641130 0.641744 0.650266 0.671643 0.677148 0.697963 0.725361 0.733716 0.762515 0.786587 0.788546 0.815618 0.825426 0.883938 0.884705 0.903336 0.905746 0.932124 0.938108 0.952372 0.958035 0.987460 0.989371 1.003898 1.010283 1.060644 1.092616 1.097051 1.138527 1.149817 1.151191 1.174865 1.184108 1.206126 1.247109 1.291703 1.308840 1.337486 1.343004 1.437334 1.445783 1.454875 1.517664 1.546519 1.562216 22.303537 22.347463 22.444968 22.479935 22.482804 22.544108 22.548720 22.627389 22.628280 22.640215 22.721727 22.722395 31.481936 31.482714 31.528143 31.549540 31.583007 31.608133 22.044062 22.044511 22.045990 22.045992 22.045087 22.045525 15.957815 15.953872 15.956647 15.956890 15.955878 15.955988 15.956083 15.956172 15.955478 15.955520 15.954083 15.954531 1.814378 1.841975 1.859609 1.959030 1.972365 2.078784 1.697588 1.706087 1.768547 1.736289 1.696083 1.651832 1.532634 1.619395 1.626827 1.651360 1.444038 1.487386 1.300717 1.372561 1.459427 1.450988 1.476354 1.407572 1.353384 1.317465 1.124019 1.512432 1.119960 1.389779 1.473641 1.145213 1.406582 1.451039 1.317058 1.273917 1.413636 1.294598 1.290064 1.853970 1.928851 1.926208 1.979482 1.528711 1.656542 1.722732 1.607644 1.520436 1.540811 1.804560 1.985989 1.934168 1.327201 1.473937 2.054555 1.230604 1.459503 1.249420 1.232296 1.277141 1.288164 1.256845 1.493616 1.361783 1.561446 2.038847 1.688690 1.384157 2.101632 1.044238 1.377682 1.723923 1.391971 1.261972 1.401846 1.243328 1.706312 1.258574 1.237367 1.590124 1.292956 1.598769 1.560837 1.288165 1.728756 1.323876 1.327111 2.040322 2.086863 1.672763 1.313158 1.401548 1.667547 1.472147 2.126072 2.079908 2.138491 2.017688 1.773076 2.084524 1.585117 1.552080 2.140660 1.439910 2.357283 2.461999 2.337682 1.915363 2.873410 2.775574 2.577394 2.407498 2.032203 1.572937 2.831891 2.798476 2.217641 1.870531 2.077264 2.026699 3.140707 3.292849 2.127232 2.512521 2.105603 2.720202 2.067375 2.981406 2.174606 2.326619 2.419457 2.190064 2.642471 2.494150 2.591430 2.733122 2.773383 2.855993 2.727285 2.850851 2.932183 2.840812 2.889408 2.918738 2.990727 2.701797 2.733925 2.718664 2.755359 2.727063 2.807169 2.900029 2.872434 2.751918 2.689721 2.725531 2.576265 2.587198 2.817959 2.940691 3.277520 3.355181 3.369899 3.135556 3.627781 4.148226 3.804021 4.246032 57.408790 57.406854 57.415831 57.407897 57.408914 57.399231 57.399305 57.392656 57.393134 57.387791 57.384970 57.384562 80.074315 80.074998 80.070394 80.069839 80.067874 80.067927 7.882170047494D+02 PT1807.800S Fri Feb 2 09:08:13 2018 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 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.142422 -0.142420 -0.107268 -0.107276 -0.579976 -0.579975 0.096943 0.096941 0.098552 0.098560 -0.339371 -0.339372 -0.161151 -0.161151 -0.203078 -0.203079 -0.332836 -0.332837 0.261606 0.261607 0.239137 0.239137 0.233421 0.233421 0.237004 0.237004 0.367110 0.332329 0.332328 0.367113 0.00000 -13.98283 -9.98358 -9.98348 -9.96940 -9.96940 -9.94064 -9.94064 -9.92375 -9.92375 -9.91414 -9.91414 -9.91173 -9.91173 -0.90691 -0.88668 -0.86004 -0.84066 -0.80436 -0.78481 -0.73026 -0.73006 -0.69109 -0.68516 -0.62246 -0.58483 -0.57520 -0.56999 -0.54499 -0.50932 -0.49561 -0.49283 -0.46977 -0.46647 -0.44606 -0.44099 -0.43018 -0.42989 -0.39991 -0.39543 -0.39030 -0.37183 -0.37038 -0.36020 -0.35536 -0.34816 -0.33526 -0.33264 -0.30665 -0.26399 -0.25945 -0.25808 -0.25716 -0.22977 -0.22072 -0.21986 -0.21022 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 1.15958 0.83048 0.86574 0.74066 0.91777 0.94160 1.11952 -0.05554 0.34158 0.30776 1.15958 0.83048 0.86573 0.74066 0.91777 0.94160 1.11952 -0.05554 0.34158 0.30776 1.15968 0.83044 0.87409 0.75889 1.03221 0.87163 1.04290 0.13896 0.33173 0.13545 1.15968 0.83044 0.87409 0.75889 1.03221 0.87163 1.04290 0.13896 0.33173 0.13545 1.15914 0.83117 0.83077 0.75732 1.05084 1.11725 0.96747 0.22973 0.49156 0.17131 1.15914 0.83117 0.83077 0.75732 1.05084 1.11725 0.96747 0.22973 0.49156 0.17131 1.17443 0.81403 0.77967 0.31620 0.91843 0.76266 0.86051 0.00778 0.18593 0.06015 1.17443 0.81403 0.77967 0.31620 0.91843 0.76266 0.86051 0.00778 0.18593 0.06015 1.17444 0.81412 0.77723 0.31922 0.88532 0.78201 0.87857 -0.02715 0.21013 0.03727 1.17444 0.81412 0.77723 0.31922 0.88532 0.78201 0.87858 -0.02715 0.21013 0.03727 1.17438 0.81408 0.75646 0.52830 0.91646 0.76012 0.93869 0.00863 0.23450 0.20424 1.17438 0.81408 0.75646 0.52830 0.91646 0.76012 0.93869 0.00863 0.23450 0.20424 1.17445 0.81416 0.76138 0.49862 0.93367 0.73111 0.93088 0.04659 0.23779 0.03359 1.17445 0.81416 0.76138 0.49862 0.93367 0.73111 0.93088 0.04659 0.23779 0.03359 1.17438 0.81420 0.75386 0.51469 0.93799 0.77239 0.90799 0.13909 0.25543 -0.06821 1.17438 0.81420 0.75386 0.51469 0.93799 0.77239 0.90799 0.13909 0.25543 -0.06821 1.17444 0.81418 0.76979 0.47905 0.86763 0.74992 0.96212 0.12958 0.22266 0.15261 1.17444 0.81418 0.76979 0.47905 0.86763 0.74992 0.96212 0.12958 0.22266 0.15261 0.51235 0.23350 0.51235 0.23350 0.51513 0.24733 0.51513 0.24733 0.51350 0.25654 0.51350 0.25654 0.51711 0.24550 0.51711 0.24550 0.45706 0.14229 0.47643 0.17872 0.47643 0.17872 0.45706 0.14229 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 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.169136 -0.169136 -0.175985 -0.175983 -0.606561 -0.606561 0.120202 0.120202 0.148837 0.148835 -0.335854 -0.335854 -0.162248 -0.162248 -0.201804 -0.201804 -0.321992 -0.321992 0.254157 0.254157 0.237534 0.237533 0.229954 0.229954 0.237390 0.237390 0.400654 0.344852 0.344852 0.400653 0.00000 4.04760084e-06 -1.58490417e-03 3.83330165e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0040 0.0000 0.0040 -71.2927 -111.6747 -91.2533 0.0002 -1.1368 0.0041 20.1142 -20.2678 0.1536 0.0002 -1.1368 0.0041 -0.0026 -80.5401 0.0212 -0.0014 -17.1817 0.0057 -0.0010 -21.9631 0.0105 -0.3243 -7188.9811 -156.0505 -731.9714 -0.0281 -5.1939 -0.0491 -0.0770 28.8381 -0.0333 -1689.6626 -1420.0822 -184.9519 0.0542 17.0970 -0.0162 0 -791.9818789 7.297E-9 5.055E-5 14.9543851,-15.0685801,0.114195,0.0001524,-0.8451966,0.003017 C01 [X(C12H12N6)] 0.000004 -0.0015849 0.0000038 @ 0.000014419 0.000048556 0.000086850 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-0.000000068 0.000015816 0.000022493 -0.000000029 0.000008623 0.000012497 0.000043924 228.1685999999999 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240021 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4582.inp" -scrdir="/scratch/" chk=000240021-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 000240021 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000174 0.000051 0.004385 0.001819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1155.8271627897 204 480 204 63 63 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 30 30 30 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 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611950 0.000000 2.432095 5.135459 0.000000 5.135465 2.432095 7.178434 0.000000 2.423439 2.692728 2.671134 5.023022 0.000000 2.692729 2.423441 5.023021 2.671142 3.633389 0.000000 1.337674 2.423542 2.836171 4.342919 1.359044 2.427673 0.000000 2.423543 1.337674 4.342916 2.836175 2.427673 1.359044 1.509859 0.000000 1.398336 4.814522 1.388347 6.515318 2.918873 4.085684 2.394246 3.744237 0.000000 4.814524 1.398336 6.515313 1.388346 4.085684 2.918877 3.744237 2.394247 6.101129 0.000000 2.418756 6.026439 2.449248 7.443888 4.340974 4.837557 3.665779 4.831890 1.428589 7.226084 0.000000 6.026439 2.418756 7.443879 2.449248 4.837553 4.340978 4.831889 3.665780 7.226082 1.428590 8.443371 0.000000 3.705637 7.253615 2.834181 8.806591 5.258937 6.226389 4.839990 6.126820 2.449021 8.511039 1.404148 9.669395 0.000000 7.253616 3.705637 8.806583 2.834181 6.226386 5.258942 6.126819 4.839991 8.511038 2.449021 9.669397 1.404148 10.938335 0.000000 4.204629 7.466130 2.443815 9.310838 5.111233 6.882948 5.067115 6.508695 2.806916 8.810904 2.437359 9.828703 1.419476 11.167254 0.000000 7.466135 4.204630 9.310835 2.443816 6.882947 5.111241 6.508697 5.067118 8.810907 2.806917 9.828711 2.437359 11.167260 1.419476 11.567104 0.000000 3.659959 6.490272 1.364046 8.538162 3.954023 6.321574 4.197954 5.702007 2.366053 7.874612 2.771625 8.772636 2.426028 10.145628 1.409392 10.672788 0.000000 6.490279 3.659960 8.538163 1.364047 6.321576 3.954033 5.702010 4.197958 7.874618 2.366053 8.772647 2.771625 10.145638 2.426028 10.672792 1.409392 9.899079 0.000000 2.607445 6.124073 3.420260 7.200473 4.883312 4.531442 3.944773 4.833069 2.169862 7.189128 1.093093 8.498845 2.191508 9.633322 3.445458 9.633682 3.863451 8.476420 0.000000 6.124069 2.607444 7.200460 3.420259 4.531436 4.883313 4.833064 3.944771 7.189121 2.169862 8.498840 1.093093 9.633313 2.191508 9.633668 3.445459 8.476403 3.863452 8.692516 0.000000 4.588810 8.189109 3.929533 9.587462 6.316003 6.950140 5.802986 7.004341 3.446024 9.398533 2.172451 10.607606 1.095352 11.841428 2.188515 11.987704 3.427142 10.901666 2.538145 10.627006 0.000000 8.189108 4.588809 9.587451 3.929533 6.950135 6.316008 7.004338 5.802986 9.398529 3.446024 10.607606 2.172450 11.841425 1.095352 11.987694 2.188515 10.901652 3.427142 10.627012 2.538145 12.774630 0.000000 5.298158 8.515530 3.421245 10.398161 6.085791 7.976562 6.132910 7.588736 3.900149 9.872303 3.439957 10.856958 2.199522 12.208493 1.093875 12.639781 2.177069 11.760867 4.372199 10.617218 2.547146 13.006505 0.000000 8.515536 5.298159 10.398158 3.421246 7.976562 6.085800 7.588738 6.132914 9.872307 3.900150 10.856967 3.439957 12.208500 2.199522 12.639782 1.093875 11.760862 2.177069 10.617234 4.372199 13.006516 2.547146 13.715807 0.000000 4.518805 6.940263 2.089351 9.135827 4.276553 7.097577 4.818892 6.323123 3.338244 8.338570 3.867478 9.096789 3.430992 10.493596 2.182408 11.144494 1.096395 10.481296 4.958637 8.674992 4.351795 11.167859 2.520195 12.238219 0.000000 6.940272 4.518805 9.135831 2.089352 7.097580 4.276563 6.323128 4.818897 8.338579 3.338243 9.096803 3.867477 10.493610 3.430992 11.144503 2.182407 10.481299 1.096395 8.675013 4.958636 11.167877 4.351795 12.238227 2.520196 11.141257 0.000000 2.633846 3.729565 1.889307 6.043110 1.036862 4.455265 2.035429 3.364607 2.588171 5.122201 3.989595 5.835414 4.673748 7.232103 4.305453 7.917429 3.045165 7.351635 4.730220 5.452394 5.762888 7.918858 5.214514 9.010781 3.261574 8.108615 0.000000 3.293443 2.222848 3.655768 4.654570 1.024953 3.849021 2.033377 2.503988 3.933672 3.521765 5.349057 4.037022 6.283702 5.440896 6.099422 6.241847 4.888684 5.861854 5.838175 3.600047 7.340589 6.080789 7.046839 7.325871 5.087142 6.741623 1.852888 0.000000 2.222849 3.293444 4.654571 3.655776 3.849021 1.024954 2.503988 2.033377 3.521767 3.933676 4.037027 5.349061 5.440901 6.283708 6.241850 6.099431 5.861855 4.888694 3.600054 5.838176 6.080796 7.340594 7.325875 7.046849 6.741623 5.087153 4.489460 4.304587 0.000000 3.729565 2.633847 6.043109 1.889316 4.455265 1.036862 3.364607 2.035429 5.122202 2.588176 5.835418 3.989601 7.232107 4.673756 7.917430 4.305463 7.351633 3.045176 5.452401 4.730224 7.918864 5.762896 9.010782 5.214525 8.108612 3.261584 5.352328 4.489460 1.852888 0.000000 C12H12N6 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 0 228.1685999999999 AuxInfo=1/0/N:13,14,15,16,11,12,17,18,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:30N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s1s3;s2s4;s9;s10;s11;s12;s13;s14;s3s15;s4s16;s11;s12;s13;s14;s15;s16;s17;s18;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8073406 0.1513223 0.1396315 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= 8778 NPrTT= 45564 LenC2= 7386 LenP2D= 24135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.23D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.741123658060 -791.827181171299 -0.086057513239 -791.935265688921 -0.108084517622 -791.933720456797 0.001545232123 -791.974734420775 -0.041013963978 -791.981440147648 -0.006705726872 -791.981996957645 -0.000556809997 -791.982043736812 -0.000046779167 -791.982051922668 -0.000008185856 -791.981885274908 0.000166647760 -791.981885034836 0.000000240072 -791.981885533061 -0.000000498224 -791.981885563841 -0.000000030780 -791.981885579006 -0.000000015165 -791.981885579263 -0.000000000257 -791.981885579330 -0.000000000066 -791.981885579306 0.000000000023 -791.981885579 17 7.882169548678e+02 -4.156187023915e+03 1.420161020679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941035. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 1.05D+03 2.59D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.37D+02 3.19D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 8.38D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 4.04D-04 2.03D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.28D-07 3.96D-05. 16 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 8.33D-12 3.45D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.33D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.955 -17.780 172.685 0.000 0.000 66.667 647.015 -68.291 410.169 0.000 0.000 99.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.900S Fri Feb 2 09:15:08 2018 -14.00545 -14.00545 -14.00171 -14.00171 -13.98283 -13.98283 -9.98358 -9.98348 -9.96940 -9.96940 -9.94064 -9.94064 -9.92376 -9.92375 -9.91414 -9.91414 -9.91173 -9.91173 -0.90691 -0.88668 -0.86004 -0.84066 -0.80436 -0.78481 -0.73026 -0.73006 -0.69109 -0.68516 -0.62246 -0.58483 -0.57520 -0.56999 -0.54499 -0.50932 -0.49561 -0.49283 -0.46977 -0.46648 -0.44606 -0.44099 -0.43018 -0.42989 -0.39991 -0.39543 -0.39030 -0.37183 -0.37038 -0.36020 -0.35536 -0.34816 -0.33526 -0.33264 -0.30665 -0.26399 -0.25945 -0.25809 -0.25716 -0.22977 -0.22072 -0.21986 -0.21022 -0.19341 -0.18980 -0.09001 -0.06056 -0.05712 -0.04383 -0.00562 0.05646 0.09312 0.09596 0.09855 0.10263 0.10688 0.11729 0.12236 0.12370 0.12558 0.12750 0.14317 0.14753 0.14991 0.16383 0.17433 0.19641 0.19812 0.20675 0.21582 0.23185 0.23421 0.24738 0.25064 0.25735 0.25785 0.26227 0.26315 0.27632 0.27969 0.29021 0.30796 0.30886 0.31617 0.32180 0.32489 0.32538 0.33314 0.34281 0.35049 0.35499 0.35553 0.35835 0.36881 0.37205 0.37549 0.38115 0.38497 0.39581 0.39602 0.40339 0.40645 0.40775 0.42136 0.43887 0.43923 0.46097 0.46456 0.46955 0.48231 0.48950 0.51100 0.51354 0.52044 0.53959 0.54863 0.56474 0.58664 0.58738 0.58965 0.59581 0.60964 0.64060 0.64113 0.64174 0.65027 0.67164 0.67715 0.69796 0.72536 0.73371 0.76251 0.78658 0.78854 0.81562 0.82542 0.88394 0.88471 0.90334 0.90575 0.93212 0.93811 0.95237 0.95803 0.98746 0.98937 1.00390 1.01028 1.06064 1.09261 1.09705 1.13853 1.14982 1.15119 1.17486 1.18411 1.20613 1.24711 1.29170 1.30884 1.33748 1.34300 1.43733 1.44578 1.45487 1.51766 1.54652 1.56222 22.30354 22.34746 22.44497 22.47993 22.48280 22.54411 22.54872 22.62739 22.62828 22.64021 22.72173 22.72239 31.48194 31.48271 31.52814 31.54954 31.58301 31.60813 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 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.169130 -0.169130 -0.175984 -0.175982 -0.606568 -0.606569 0.120206 0.120206 0.148825 0.148823 -0.335854 -0.335853 -0.162250 -0.162250 -0.201800 -0.201800 -0.321994 -0.321994 0.254160 0.254160 0.237536 0.237536 0.229954 0.229954 0.237391 0.237392 0.400655 0.344854 0.344854 0.400654 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 17 18 N N N N N N C C C C C C C C C C C C -0.169130 -0.169130 -0.175984 -0.175982 0.138941 0.138940 0.120206 0.120206 0.148825 0.148823 -0.081694 -0.081694 0.075286 0.075286 0.028153 0.028153 -0.084603 -0.084602 0.00000 -1.55080926e-06 -2.30352584e-06 1.58535755e-03 3.72955262e+02 -1.77802490e+01 1.72685450e+02 -8.85819396e-05 -1.12399849e-05 6.66672826e+01 0.0004 0.0005 0.0005 5.1212 7.6706 18.5351 35.2312 54.5713 69.8914 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 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|A|A|A 35.2312 54.5713 69.8914 99.3308 99.8844 132.4585 169.8836 216.8440 229.5269 269.3861 281.1428 330.4328 363.8435 416.5382 417.7952 485.7875 508.1398 525.1181 538.0689 595.2578 613.4330 625.2526 640.4911 704.5893 720.9971 723.6078 738.9464 741.8191 759.9813 790.1216 792.0872 819.2245 835.5393 874.7919 880.6914 880.8264 893.6656 894.6909 954.8339 954.9930 963.1202 966.4801 995.0224 995.0462 1031.9532 1032.7735 1086.6748 1089.3757 1089.6814 1093.0734 1156.8960 1157.0510 1255.2275 1265.1004 1289.6682 1299.6317 1303.9734 1306.6981 1362.7302 1396.1561 1415.5653 1436.1257 1439.6847 1449.2657 1458.7677 1491.8479 1540.6800 1544.3509 1579.6238 1586.5275 1605.7071 1631.7220 3125.6355 3125.7667 3141.0433 3141.0461 3168.9459 3169.0019 3180.1737 3180.2351 3245.5282 3247.2517 3528.1830 3529.8036 5.7607 4.2584 5.3532 4.7741 6.0649 6.1018 5.4447 6.1691 5.5192 3.9502 5.5665 3.3554 4.4055 3.3914 3.5277 3.7477 5.5434 5.1140 2.8688 4.3343 7.7383 6.9426 7.2857 4.6600 1.2097 1.2251 1.7600 1.7081 8.4063 1.8831 2.0184 7.5284 7.3329 4.3008 1.2018 1.1697 1.2645 1.3016 1.4296 1.4300 6.5735 6.6402 1.3269 1.3268 2.3560 2.2944 2.1643 1.7570 1.6336 1.8599 1.0818 1.0828 2.1413 1.9004 2.0130 3.6338 3.7914 3.3575 3.1981 1.4945 1.9289 1.9939 1.9101 2.3129 1.5909 3.8473 5.2666 5.3200 5.6597 5.8187 7.0294 5.5517 1.0889 1.0890 1.0895 1.0895 1.0952 1.0952 1.0996 1.0997 1.0572 1.0574 1.0939 1.0948 0.0042 0.0075 0.0154 0.0278 0.0357 0.0631 0.0926 0.1709 0.1713 0.1689 0.2592 0.2159 0.3436 0.3467 0.3628 0.5211 0.8433 0.8309 0.4894 0.9048 1.7157 1.5991 1.7610 1.3630 0.3705 0.3779 0.5662 0.5538 2.8606 0.6926 0.7461 2.9768 3.0162 1.9392 0.5492 0.5347 0.5950 0.6138 0.7679 0.7684 3.5926 3.6544 0.7740 0.7740 1.4782 1.4419 1.5058 1.2285 1.1429 1.3093 0.8531 0.8541 1.9878 1.7921 1.9727 3.6161 3.7983 3.3776 3.4992 1.7164 2.2773 2.4229 2.3326 2.8623 1.9947 5.0450 7.3656 7.4757 8.3205 8.6292 10.6783 8.7090 6.2678 6.2686 6.3331 6.3331 6.4801 6.4802 6.5523 6.5528 6.5610 6.5694 8.0228 8.0371 1.5233 0.0317 0.2847 0.0000 0.0000 11.7788 0.0000 0.0000 3.8746 49.6351 0.0012 0.0000 3.3787 5.2334 0.0000 5.9912 1.6699 0.0000 0.0000 10.2431 0.0001 2.9927 0.0000 7.7496 126.3189 0.0017 0.0003 266.6370 0.0001 104.7243 0.0000 15.7174 0.0000 0.0108 44.0226 0.0006 0.0002 109.2278 1.8195 0.0000 31.5805 0.0000 0.0002 1.1793 7.7182 0.0000 126.8472 13.8538 0.0000 0.0001 0.0000 12.9618 3.3767 0.0000 6.0118 0.0000 4.4550 0.0000 104.6020 0.0000 3.7743 762.2249 0.0001 0.0000 68.8934 0.0000 158.9329 0.0000 1235.6273 0.0000 510.4438 0.0000 49.1828 0.0180 16.5773 12.9354 57.3528 0.0082 27.8868 0.0007 0.0002 217.3911 0.0000 450.0554 7 7 7 7 7 7 6 6 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