Gaussian 09 GINC-KIMIK2020 CBGUSER 000223700 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.12579999999997 0 1 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22618.inp" -scrdir="/scratch/" chk=000223700.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 000223700 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 14 14 14 14 14 14 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 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 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 (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 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 10 12 12 12 13 13 13 14 14 14 3 8 12 8 11 10 9 11 9 13 19 11 14 20 8 9 10 15 16 17 18 21 22 23 24 25 26 1.38 1.3939 1.4685 1.3682 1.3888 1.35 1.3723 1.3984 1.3756 1.4759 1.0106 1.3786 1.4743 1.0144 1.4444 1.426 1.4351 1.0768 1.1055 1.1055 1.1072 1.107 1.107 1.0993 1.1068 1.1068 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 1 9 9 9 13 11 11 14 8 8 9 1 1 2 4 4 5 3 3 7 2 2 4 1 1 1 16 16 17 5 5 5 21 21 22 6 6 6 24 24 25 1 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 12 11 10 11 13 19 19 14 20 20 9 10 10 2 7 7 5 7 7 7 15 15 4 6 6 16 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 111.0435 121.1873 127.7692 112.9018 107.61 117.8489 121.9002 120.0226 118.0773 121.911 119.2588 118.8302 116.3028 105.3008 138.3964 128.6817 105.8094 125.509 118.8629 120.5123 120.6248 110.2363 122.4543 127.3094 126.9253 115.2658 117.8089 110.6078 110.6088 109.6555 108.1674 108.8778 108.8758 110.7752 110.7811 110.3259 106.6884 109.0889 109.0908 110.9041 110.9118 110.035 106.8277 109.0396 109.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 3 3 12 12 3 3 3 8 8 8 11 11 8 8 1 1 11 11 9 9 13 13 19 19 9 9 9 19 19 19 14 14 20 20 11 11 11 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 3 3 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 9 9 11 11 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 2 7 2 7 16 17 18 16 17 18 1 7 4 6 7 15 5 7 2 6 4 7 4 7 21 22 23 21 22 23 2 4 2 4 24 25 26 24 25 26 1 2 1 2 4 5 4 5 3 15 3 15 0.0001 -179.9912 179.9999 0.0021 -0.0095 179.9927 -59.843 59.9779 -179.9334 120.1673 -120.0118 0.0769 -179.9927 0.0047 -0.0089 179.9863 -0.0023 -179.9985 -179.9902 0.001 0.0064 -179.9887 -0.0221 179.9868 -179.9714 0.0374 59.0873 -59.1077 179.9867 -120.9624 120.8426 -0.063 179.9664 -0.0379 0.0328 -179.9716 59.2663 -59.268 179.9956 -120.7997 120.666 -0.0705 179.9994 0.0015 -0.0033 179.9988 -0.0045 179.9866 179.9995 -0.0095 0.0036 179.9995 179.9999 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5467 LenP2D= 18564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.33D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00688 0.00709 0.00786 0.01185 0.01210 0.01261 0.01651 0.01686 0.01727 0.01787 0.01807 0.01878 0.01889 0.01913 0.01941 0.01975 0.02014 0.07186 0.07249 0.07390 0.07432 0.07446 0.07691 0.12780 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16088 0.16392 0.21311 0.22001 0.23487 0.24787 0.25000 0.25000 0.25000 0.25000 0.26083 0.30456 0.32908 0.32917 0.32944 0.32962 0.32996 0.33077 0.33099 0.33649 0.33731 0.33977 0.35098 0.35771 0.36442 0.37099 0.38942 0.39650 0.42684 0.44908 0.45292 0.45889 0.46628 0.47093 0.49041 0.49786 0.50175 0.52467 0.53953 RFO step: Lambda=-5.98159120D-05 EMin= 6.87775389D-03 1 2 3 0.00283322 0.00000489 0.00000000 0.00000286 0.00000080 0.00000080 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 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 D51 D52 D53 D54 2.65415 2.61756 2.75587 2.57037 2.59824 2.57284 2.57846 2.61230 2.60062 2.77150 1.92518 2.60279 2.76485 1.92565 2.70870 2.71444 2.71256 2.06177 2.08489 2.08492 2.08012 2.08727 2.08730 2.08436 2.08839 2.08843 2.08514 1.95045 2.10766 2.22508 1.95775 1.84039 2.06386 2.14345 2.05772 2.08202 2.16270 2.01329 2.10719 2.01071 1.83792 2.43456 2.21585 1.85483 2.21251 2.05415 2.09662 2.13241 1.94119 2.07365 2.26835 2.22493 2.02586 2.03240 1.92852 1.92864 1.87676 1.90122 1.91435 1.91428 1.93783 1.93792 1.89644 1.87476 1.90830 1.90830 1.94298 1.94307 1.89406 1.87506 1.90405 1.90406 0.00000 -3.14144 -3.14159 0.00006 -0.00016 3.14148 -1.05171 1.05378 -3.14057 2.09006 -2.08764 0.00120 -3.14152 0.00001 0.00000 3.14149 -0.00006 -3.14158 -3.14151 0.00000 0.00000 -3.14149 -0.00021 3.14146 -3.14128 0.00039 1.04185 -1.04265 3.14116 -2.10028 2.09841 -0.00097 3.14126 -0.00043 0.00035 -3.14133 1.04556 -1.04617 3.14125 -2.09676 2.09470 -0.00106 3.14153 -0.00001 -0.00009 3.14156 0.00001 3.14152 -3.14155 -0.00004 0.00010 -3.14158 -3.14153 -0.00003 0.00142 -0.00036 0.00005 0.00112 0.00058 0.00019 -0.00028 0.00027 -0.00022 0.00017 -0.00055 0.00054 -0.00029 0.00000 -0.00022 0.00029 -0.00075 -0.00107 0.00011 0.00011 0.00042 0.00013 0.00012 -0.00015 0.00019 0.00019 -0.00017 0.00044 -0.00057 0.00013 0.00050 -0.00149 0.00008 -0.00007 0.00001 0.00007 -0.00028 0.00010 0.00018 0.00011 -0.00030 0.00019 0.00047 0.00010 -0.00057 0.00048 0.00041 -0.00088 0.00125 -0.00117 -0.00008 -0.00052 -0.00004 0.00056 0.00001 0.00001 0.00017 -0.00005 -0.00007 -0.00007 -0.00001 -0.00001 0.00054 -0.00006 -0.00024 -0.00024 0.00010 0.00010 0.00058 -0.00014 -0.00033 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00021 -0.00008 0.00004 0.00001 -0.00007 0.00011 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00007 -0.00009 0.00003 0.00006 0.00005 -0.00008 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00015 0.00010 0.00005 0.00002 0.00008 0.00013 0.00006 -0.00012 0.00006 0.00013 -0.00020 0.00007 -0.00006 0.00003 0.00003 -0.00016 0.00011 0.00005 0.00004 -0.00006 0.00002 -0.00007 -0.00013 0.00020 -0.00008 0.00001 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 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 0.00476 -0.00122 0.00019 0.00219 0.00072 0.00114 -0.00070 0.00030 -0.00035 0.00009 -0.00091 0.00145 -0.00151 0.00025 -0.00064 0.00103 -0.00257 -0.00249 0.00023 0.00023 0.00119 0.00027 0.00027 -0.00028 0.00052 0.00052 -0.00033 0.00150 -0.00206 0.00055 0.00238 -0.00556 0.00083 0.00015 -0.00103 0.00087 -0.00026 -0.00133 0.00158 0.00002 -0.00175 0.00173 0.00089 0.00085 -0.00175 0.00219 0.00083 -0.00303 0.00495 -0.00732 0.00238 -0.00231 -0.00001 0.00232 0.00006 0.00004 0.00091 -0.00047 -0.00027 -0.00027 -0.00007 -0.00007 0.00316 -0.00050 -0.00131 -0.00132 0.00070 0.00070 0.00340 -0.00084 -0.00207 -0.00208 -0.00008 -0.00008 0.00004 -0.00007 0.00003 -0.00007 0.00017 -0.00035 -0.00009 0.00017 -0.00034 -0.00009 -0.00010 0.00003 -0.00006 0.00013 0.00020 0.00002 -0.00010 0.00000 0.00005 -0.00014 0.00011 0.00000 -0.00002 -0.00013 -0.00045 0.00027 -0.00008 -0.00032 0.00040 0.00005 0.00002 0.00018 -0.00016 0.00001 -0.00018 -0.00006 -0.00011 0.00001 0.00012 0.00007 0.00011 0.00001 0.00018 0.00007 -0.00002 0.00008 -0.00012 -0.00001 -0.00024 -0.00004 -0.00015 0.00005 0.00498 -0.00130 0.00023 0.00221 0.00066 0.00125 -0.00069 0.00029 -0.00034 0.00005 -0.00088 0.00152 -0.00160 0.00029 -0.00057 0.00108 -0.00264 -0.00244 0.00022 0.00022 0.00120 0.00026 0.00026 -0.00026 0.00051 0.00051 -0.00032 0.00135 -0.00196 0.00061 0.00240 -0.00547 0.00096 0.00022 -0.00115 0.00093 -0.00013 -0.00152 0.00165 -0.00004 -0.00172 0.00176 0.00074 0.00096 -0.00170 0.00224 0.00077 -0.00301 0.00488 -0.00746 0.00257 -0.00239 0.00001 0.00239 0.00008 0.00006 0.00092 -0.00048 -0.00028 -0.00028 -0.00006 -0.00006 0.00312 -0.00047 -0.00132 -0.00133 0.00071 0.00072 0.00338 -0.00081 -0.00209 -0.00210 -0.00008 -0.00008 0.00004 -0.00007 0.00003 -0.00007 0.00017 -0.00035 -0.00009 0.00018 -0.00034 -0.00009 -0.00010 0.00003 -0.00006 0.00013 0.00020 0.00002 -0.00010 0.00000 0.00005 -0.00014 0.00011 0.00000 -0.00002 -0.00013 -0.00042 0.00025 -0.00008 -0.00029 0.00038 0.00005 0.00002 0.00018 -0.00016 0.00001 -0.00015 -0.00009 -0.00011 0.00003 0.00010 0.00007 0.00011 0.00001 0.00018 0.00007 -0.00002 0.00008 -0.00012 -0.00001 -0.00024 -0.00004 -0.00015 0.00005 2.65913 2.61626 2.75610 2.57258 2.59890 2.57409 2.57777 2.61259 2.60028 2.77156 1.92430 2.60431 2.76326 1.92594 2.70812 2.71552 2.70991 2.05933 2.08511 2.08513 2.08131 2.08753 2.08755 2.08409 2.08890 2.08893 2.08482 1.95180 2.10570 2.22569 1.96015 1.83492 2.06482 2.14366 2.05658 2.08295 2.16258 2.01177 2.10884 2.01067 1.83620 2.43632 2.21659 1.85579 2.21081 2.05639 2.09739 2.12940 1.94607 2.06619 2.27092 2.22254 2.02586 2.03478 1.92859 1.92870 1.87768 1.90074 1.91407 1.91400 1.93777 1.93786 1.89957 1.87429 1.90698 1.90697 1.94369 1.94379 1.89744 1.87425 1.90196 1.90196 -0.00008 -3.14151 -3.14155 -0.00001 -0.00013 3.14141 -1.05154 1.05343 -3.14067 2.09023 -2.08798 0.00111 3.14157 0.00003 -0.00005 -3.14157 0.00013 -3.14156 3.14157 0.00000 0.00004 3.14155 -0.00010 3.14147 -3.14130 0.00027 1.04142 -1.04240 3.14108 -2.10057 2.09879 -0.00092 3.14128 -0.00024 0.00020 -3.14132 1.04541 -1.04626 3.14114 -2.09673 2.09480 -0.00099 -3.14155 0.00000 0.00009 -3.14156 -0.00002 -3.14159 3.14152 -0.00005 -0.00014 3.14156 3.14151 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001486 0.000361 0.009574 0.002833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.995289e-05 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 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 10 12 12 12 13 13 13 14 14 14 3 8 12 8 11 10 9 11 9 13 19 11 14 20 8 9 10 15 16 17 18 21 22 23 24 25 26 1.4045 1.3852 1.4583 1.3602 1.3749 1.3615 1.3645 1.3824 1.3762 1.4666 1.0188 1.3773 1.4631 1.019 1.4334 1.4364 1.4354 1.091 1.1033 1.1033 1.1008 1.1045 1.1045 1.103 1.1051 1.1051 1.1034 -DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 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 3 3 8 8 1 9 9 9 13 11 11 14 8 8 9 1 1 2 4 4 5 3 3 7 2 2 4 1 1 1 16 16 17 5 5 5 21 21 22 6 6 6 24 24 25 1 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 12 11 10 11 13 19 19 14 20 20 9 10 10 2 7 7 5 7 7 7 15 15 4 6 6 16 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 111.7527 120.7598 127.4876 112.1706 105.4466 118.2506 122.8104 117.8988 119.2908 123.9138 115.3531 120.7331 115.205 105.3051 139.4898 126.9589 106.2738 126.7673 117.6943 120.1274 122.1783 111.2218 118.8112 129.9669 127.4792 116.073 116.4478 110.4958 110.503 107.5307 108.9319 109.6844 109.68 111.0295 111.0347 108.6581 107.4158 109.3373 109.3377 111.3243 111.3298 108.5218 107.4329 109.0939 109.0944 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0015|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0013|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 8 12 3 3 12 12 3 3 3 8 8 8 11 11 8 8 1 1 11 11 9 9 13 13 19 19 9 9 9 19 19 19 14 14 20 20 11 11 11 20 20 20 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 3 3 8 8 8 8 12 12 12 12 12 12 8 8 11 11 10 10 9 9 11 11 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12579999999997 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.489796 0.000000 1.380044 3.617177 0.000000 4.135820 2.493582 4.634839 0.000000 4.697616 4.251137 4.475085 2.366002 0.000000 4.812547 2.337452 5.828605 2.377979 4.743893 0.000000 2.264153 2.500788 2.285260 2.429765 2.433997 4.128141 0.000000 1.393948 1.368210 2.286729 2.765063 3.714629 3.547363 1.444384 0.000000 3.590860 2.875678 3.702829 1.372288 1.375612 3.621392 1.426000 2.438254 0.000000 2.203275 3.618398 1.350031 3.843468 3.208185 5.510995 1.435108 2.289056 2.674607 0.000000 3.651413 1.388822 4.535346 1.398410 3.632239 1.378580 2.749567 2.297773 2.373106 4.138014 0.000000 1.468468 3.149847 2.481888 5.295635 6.135231 5.420202 3.704664 2.570400 4.961611 3.600530 4.509565 0.000000 6.049946 5.172060 5.934406 2.818427 1.475899 5.010297 3.802183 4.929965 2.493259 4.682833 4.216837 7.448037 0.000000 6.131715 3.722027 7.017810 2.810325 4.990117 1.474297 5.062085 4.791977 4.182597 6.494930 2.494540 6.854025 4.811713 0.000000 3.232151 4.636256 2.131238 4.472304 3.231114 6.380581 2.256593 3.340107 3.155353 1.076769 5.002743 4.564235 4.665629 7.236178 0.000000 2.126361 3.902635 2.802403 5.975558 6.685846 6.132906 4.287312 3.283655 5.575799 4.001081 5.231881 1.105535 8.025101 7.556322 4.868571 0.000000 2.126374 3.901210 2.803307 5.974421 6.685293 6.131307 4.286935 3.282852 5.575092 4.001465 5.230473 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6.109298 4.558342 5.811770 3.393359 5.200063 5.295078 8.259501 1.099303 5.864126 4.958883 8.794219 8.793602 8.504836 2.337549 7.103562 1.797212 1.797226 0.000000 6.380841 4.103952 7.152886 2.791348 4.725980 2.136101 5.101113 5.022592 4.090000 6.516603 2.819748 7.211373 4.398696 1.106781 7.173793 7.805125 8.004693 6.720603 5.717255 2.891666 4.166673 3.770182 5.404911 0.000000 6.380761 4.103763 7.152969 2.791987 4.726702 2.136189 5.101423 5.022587 4.090580 6.516879 2.819874 7.211053 4.399779 1.106770 7.174191 8.005947 7.802871 6.720482 5.718066 2.891106 3.770188 4.169106 5.405838 1.777396 0.000000 6.932282 4.455253 7.919185 3.892372 6.089462 2.119975 6.069289 5.650411 5.263195 7.492481 3.392795 7.494728 5.861908 1.099862 8.276243 8.185805 8.184016 6.795468 7.080245 2.344743 5.404579 5.405504 6.892748 1.796909 1.796920 0.000000 0.9510626 0.5632337 0.3561340 -13.97935 -9.99266 -9.98433 -9.96107 -9.92815 -9.92709 -9.92066 -9.91968 -9.90033 -0.95917 -0.90409 -0.86857 -0.82105 -0.78900 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0.20053 -0.23283 -0.16753 -0.02103 0.00155 -0.05055 0.00599 -0.10567 0.00161 0.00646 0.00756 -0.00821 0.03479 -0.02000 -0.02710 -0.00076 0.03024 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15922 0.83099 0.82947 0.72113 0.96567 0.93406 1.15935 0.12804 0.04598 0.40472 1.15966 0.83046 0.87270 0.74339 0.90030 1.09425 0.95432 -0.06111 0.28379 0.32891 1.15998 0.83014 0.90443 0.79326 1.13566 0.80474 0.90462 0.24542 -0.05871 0.29832 1.15963 0.83047 0.87148 0.74227 1.12027 0.89311 0.94395 0.29559 -0.07728 0.34725 1.15908 0.83125 0.81678 0.71694 0.95792 0.96498 1.20221 0.11217 0.13807 0.48224 1.15908 0.83128 0.81884 0.70010 0.94701 0.97245 1.20524 0.06711 0.15814 0.47953 1.17416 0.81405 0.74159 0.43195 0.90538 0.89158 0.88077 -0.06508 -0.03287 0.27493 1.17433 0.81409 0.76804 0.26241 0.83365 0.91754 0.82238 -0.08528 0.12959 0.20685 1.17440 0.81404 0.77523 0.25570 0.92208 0.85253 0.77671 0.09300 -0.07711 0.18374 1.17430 0.81416 0.75734 0.52319 0.85551 0.94483 0.82428 0.13365 0.14793 0.24993 1.17445 0.81435 0.78007 0.25502 0.86543 0.85966 0.79263 0.10909 0.13107 0.20164 1.17423 0.81439 0.73551 0.69801 0.89302 0.83645 0.96352 0.15690 0.13168 0.20989 1.17426 0.81443 0.73505 0.68425 0.77080 0.94616 0.96388 0.08639 0.19825 0.23484 1.17426 0.81443 0.73504 0.67997 0.76545 0.95370 0.96104 0.08803 0.19853 0.23422 0.51977 0.22814 0.50903 0.24918 0.50904 0.24919 0.50355 0.24251 0.49973 0.18681 0.49314 0.18575 0.50834 0.24430 0.50835 0.24434 0.51379 0.27901 0.50937 0.24922 0.50938 0.24927 0.51404 0.27896 -2.7196 -0.6276 -0.0005 2.7911 -78.5348 -62.5750 -85.6223 4.4061 0.0017 -0.0071 -2.9575 13.0024 -10.0449 4.4061 0.0017 -0.0071 -26.9324 -23.9466 -0.0034 -19.4432 40.4945 -0.0073 5.8354 1.4829 0.0030 0.0106 -2441.6095 -1190.7758 -105.6737 69.9209 -0.0087 -52.3197 -0.0015 -0.0440 0.0330 -539.5653 -425.7000 -285.2159 -0.0040 0.0075 0.9874 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 0 180.12579999999997 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456485 0.000000 1.404514 3.624359 0.000000 4.101233 2.472726 4.649490 0.000000 4.717435 4.242056 4.545221 2.345427 0.000000 4.776527 2.334981 5.834463 2.346060 4.691202 0.000000 2.255216 2.497735 2.308449 2.427456 2.462253 4.116965 0.000000 1.385156 1.360184 2.309394 2.734189 3.713074 3.528720 1.433381 0.000000 3.582461 2.866958 3.737963 1.364461 1.376186 3.592785 1.436421 2.423122 0.000000 2.201118 3.608245 1.361489 3.844974 3.268926 5.497610 1.435423 2.280618 2.694251 0.000000 3.608187 1.374929 4.537508 1.382369 3.605851 1.377335 2.739861 2.269800 2.357599 4.124474 0.000000 1.458342 3.091287 2.488884 5.235650 6.136986 5.357016 3.683601 2.550324 4.934761 3.591219 4.439900 0.000000 6.053466 5.151988 5.993259 2.805134 1.466617 4.943715 3.822836 4.916367 2.496432 4.733714 4.187346 7.428589 0.000000 6.099551 3.718495 7.034236 2.809444 4.949079 1.463098 5.065715 4.776788 4.173660 6.497829 2.507274 6.787823 4.758065 0.000000 3.232462 4.655195 2.115602 4.529605 3.361809 6.409072 2.294074 3.353509 3.229800 1.091043 5.032717 4.551513 4.791481 7.290715 0.000000 2.114400 3.839334 2.802844 5.913559 6.692458 6.062441 4.265222 3.259859 5.549283 3.992721 5.157534 1.103275 8.010258 7.482887 4.852332 0.000000 2.114502 3.838115 2.803760 5.912617 6.692099 6.060996 4.264981 3.259222 5.548752 3.993149 5.156310 1.103291 8.009753 7.481352 4.852997 1.795638 0.000000 2.074966 2.644586 3.373908 5.043053 6.346213 4.698329 3.996784 2.633363 5.036713 4.266326 4.013183 1.100751 7.510652 6.159330 5.307426 1.801945 1.801909 0.000000 4.800357 4.829564 4.325860 3.260526 1.018761 5.593213 2.636785 4.043103 2.060046 2.969851 4.412957 6.257274 2.156577 5.945220 2.742228 6.741669 6.741679 6.633474 0.000000 4.850210 2.438295 6.062609 3.249787 5.580167 1.019010 4.657624 3.781500 4.385706 5.946803 2.034058 5.149700 5.934168 2.168609 6.935349 5.835919 5.834256 4.328148 6.431884 0.000000 6.328146 5.183443 6.401879 2.805405 2.129220 4.692339 4.188043 5.123370 2.828855 5.212836 4.111401 7.641792 1.104534 4.357501 5.370419 8.342192 8.147727 7.629912 2.890309 5.687697 0.000000 6.328403 5.184102 6.401923 2.806234 2.129298 4.693287 4.188265 5.123788 2.829236 5.212828 4.112234 7.642141 1.104550 4.358728 5.370218 8.148740 8.342042 7.630138 2.889869 5.688695 1.780544 0.000000 6.814735 6.159421 6.561652 3.882296 2.098241 6.046702 4.559605 5.786521 3.380463 5.231921 5.263207 8.234694 1.102995 5.819754 5.062370 8.775161 8.774704 8.413122 2.323186 7.036412 1.800950 1.800967 0.000000 6.371163 4.117191 7.194011 2.817279 4.705523 2.130242 5.128448 5.027158 4.105250 6.545302 2.849794 7.166490 4.363492 1.105128 7.257357 7.752797 7.954940 6.618678 5.703811 2.902429 4.141769 3.740733 5.378790 0.000000 6.371326 4.117239 7.194332 2.818142 4.706534 2.130325 5.128997 5.027399 4.106078 6.545803 2.850108 7.166406 4.364788 1.105147 7.257963 7.956233 7.751017 6.618758 5.704861 2.901952 3.740797 4.144536 5.379884 1.781699 0.000000 6.869977 4.423036 7.909837 3.886075 6.052484 2.093761 6.057987 5.612064 5.249272 7.477810 3.385277 7.389410 5.821628 1.103407 8.315762 8.071031 8.069492 6.638557 7.047835 2.340574 5.375572 5.376582 6.864851 1.799053 1.799074 0.000000 0.9628865 0.5639617 0.3580852 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= 159 159 159 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5472 LenP2D= 18583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.30D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -639.527005925282 -639.561428077845 -0.034422152563 -639.701084888277 -0.139656810431 -639.707981624980 -0.006896736703 -639.728208982425 -0.020227357446 -639.730265379380 -0.002056396955 -639.730476169771 -0.000210790391 -639.730488680597 -0.000012510826 -639.730493157547 -0.000004476950 -639.730492184108 0.000000973439 -639.730492257427 -0.000000073319 -639.730492330227 -0.000000072801 -639.730492379231 -0.000000049004 -639.730492386662 -0.000000007431 -639.730492387209 -0.000000000548 -639.730492387233 -0.000000000024 -639.730492387258 -0.000000000025 -639.730492387 17 6.366883182109e+02 -3.252781270409e+03 1.095221317554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06996382e+00 -2.46927877e-01 -1.83399092e-04 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014326859 0.015728114 0.000004175 -0.000925235 -0.004523414 0.000004412 0.024464584 -0.013311036 -0.000002616 0.003591673 0.006704102 0.000002270 -0.018311270 0.002164203 0.000012085 -0.016850670 -0.009196902 -0.000019003 0.008207944 0.009846676 -0.000003486 -0.010224524 -0.003603372 0.000005423 -0.002583407 0.004248299 -0.000015178 -0.015268801 0.011842291 0.000004409 0.014264018 -0.004098522 0.000006826 0.001031915 -0.000149457 -0.000000029 0.000417166 0.006535185 -0.000013428 0.003819992 -0.004869709 0.000021342 0.007479500 -0.007757985 0.000000690 -0.001328786 -0.001175292 -0.000393183 -0.001318723 -0.001167272 0.000390484 -0.001329567 -0.005799918 -0.000004282 0.006715788 -0.002247433 -0.000000693 0.007231123 0.000224496 0.000002596 0.000930724 -0.000755319 0.000610637 0.000924567 -0.000751097 -0.000600097 0.002196947 -0.002216045 -0.000000718 0.000093736 0.000888425 -0.000396517 0.000090791 0.000880982 0.000382620 0.001007374 0.002560001 0.000001261 0.024464584 0.006486537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -639.733764022390 -639.734044336281 -0.000280313892 -639.733913846843 0.000130489439 -639.734078282262 -0.000164435419 -639.734084821845 -0.000006539583 -639.734107754459 -0.000022932615 -639.734107627881 0.000000126579 -639.734107913509 -0.000000285628 -639.734107979773 -0.000000066265 -639.734107992033 -0.000000012260 -639.734107992964 -0.000000000931 -639.734107993010 -0.000000000046 -639.734107993015 -0.000000000005 -639.734107993 13 6.368022403235e+02 -3.257131840259e+03 1.097312377165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -14.058052 -14.028411 -14.014836 -14.011460 -13.979982 -13.979509 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6.368022403235D+02 PT501.100S Fri Dec 1 16:44:54 2017 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.178634 -0.106662 -0.017868 -0.126736 -0.381628 -0.338771 -0.016462 0.156397 0.229685 -0.425121 0.016594 -0.613618 -0.608312 -0.604674 0.252096 0.241796 0.241775 0.253939 0.313467 0.321108 0.247363 0.247315 0.207202 0.241407 0.241350 0.206994 0.00000 -13.97951 -9.99022 -9.98532 -9.96087 -9.92898 -9.92330 -9.92187 -9.92141 -9.90325 -0.95306 -0.90922 -0.87069 -0.82432 -0.79321 -0.76084 -0.70865 -0.65551 -0.63475 -0.62616 -0.58865 -0.56243 -0.52217 -0.49669 -0.49179 -0.45366 -0.43510 -0.41988 -0.41715 -0.40043 -0.39993 -0.38806 -0.38724 -0.38203 -0.36008 -0.35671 -0.34522 -0.34216 -0.32588 -0.30194 -0.25192 -0.24847 -0.22639 -0.21276 -0.20012 -0.19694 -0.16630 -0.04631 -0.00945 0.01516 0.04512 0.07408 0.08975 0.09643 0.10281 0.11286 0.11656 0.11785 0.13071 0.13528 0.14152 0.16794 0.16964 0.17847 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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 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 -14.05805 -14.02841 -14.01484 -14.01146 -13.97998 -13.97951 -9.99022 -9.98532 -9.96087 -9.92898 -9.92330 -9.92187 -9.92141 -9.90325 -0.95306 -0.90922 -0.87069 -0.82432 -0.79321 -0.76084 -0.70865 -0.65551 -0.63475 -0.62616 -0.58865 -0.56243 -0.52217 -0.49669 -0.49179 -0.45366 -0.43510 -0.41988 -0.41715 -0.40043 -0.39993 -0.38806 -0.38724 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0.23966 0.55451 0.11635 -0.99276 -0.04412 -0.87992 -0.42082 0.08763 0.67660 0.37993 0.13848 0.39658 0.45526 0.00253 0.00148 -0.65600 -0.00207 1.43250 -0.39785 -1.28864 -0.09556 -0.82812 0.14575 -0.58027 -0.35756 -1.06535 0.05195 0.09787 -0.35916 0.16077 -0.20450 -0.13342 -0.01817 0.00333 -0.05626 -0.10696 -0.00280 0.00094 -0.00483 0.00537 -0.00247 0.02761 0.03052 -0.02812 -0.00207 0.02765 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15923 0.83097 0.82952 0.72362 0.96574 0.93394 1.15720 0.12158 0.06301 0.40665 1.15963 0.83047 0.87212 0.73562 0.90895 1.09367 0.96063 -0.06089 0.27782 0.32682 1.16008 0.83004 0.91144 0.81161 1.11517 0.79322 0.90439 0.24279 -0.04626 0.30389 1.15960 0.83048 0.87105 0.73157 1.12532 0.90232 0.94519 0.29548 -0.08632 0.34440 1.15908 0.83124 0.81739 0.71538 0.95871 0.96472 1.19999 0.10433 0.14751 0.48005 1.15908 0.83127 0.81926 0.69726 0.95028 0.97245 1.20485 0.05730 0.16795 0.47872 1.17415 0.81406 0.74116 0.42767 0.90160 0.89202 0.88602 -0.06986 -0.03541 0.27303 1.17431 0.81407 0.76920 0.24642 0.83889 0.92295 0.82445 -0.08834 0.11728 0.20454 1.17441 0.81402 0.77587 0.25911 0.91969 0.85474 0.77476 0.09792 -0.07285 0.18359 1.17433 0.81415 0.75759 0.53687 0.85478 0.93718 0.81773 0.12834 0.14811 0.25218 1.17442 0.81432 0.78101 0.24135 0.87327 0.86637 0.79482 0.11146 0.13672 0.19878 1.17422 0.81438 0.73622 0.69648 0.90506 0.83299 0.96385 0.15813 0.12611 0.21046 1.17426 0.81443 0.73590 0.68253 0.77194 0.94600 0.96575 0.08436 0.19475 0.23416 1.17426 0.81444 0.73552 0.67749 0.76694 0.95452 0.96190 0.08632 0.19601 0.23312 0.51362 0.23639 0.51003 0.24945 0.51004 0.24947 0.50609 0.23831 0.49664 0.18931 0.49234 0.18745 0.50925 0.24347 0.50925 0.24353 0.51274 0.28336 0.51018 0.24978 0.51018 0.24984 0.51286 0.28202 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.191473 -0.104842 -0.026395 -0.119097 -0.378385 -0.338444 -0.004448 0.176239 0.218748 -0.421267 0.007474 -0.617914 -0.604082 -0.600525 0.249992 0.240515 0.240493 0.255606 0.314044 0.320218 0.247276 0.247219 0.203900 0.240044 0.239979 0.205126 0.00000 -1.13413899e+00 -2.80244261e-01 -9.72802202e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8827 -0.7123 -0.0002 2.9694 -79.4828 -62.9781 -85.4963 4.3084 0.0011 -0.0051 -3.4971 13.0076 -9.5105 4.3084 0.0011 -0.0051 -31.9901 -23.7794 0.0024 -18.5521 37.5990 -0.0020 4.9983 2.2012 0.0041 0.0074 -2458.5999 -1187.4640 -105.4287 63.8558 -0.0117 -53.9659 0.0251 -0.0414 0.0469 -541.8625 -424.4227 -282.0003 0.0047 -0.0020 0.4055 0 -639.734108 7.162E-9 6.536E-4 -2.5999735,9.6708294,-7.0708559,3.203157,0.0008325,-0.0037583 C01 [X(C8H12N6)] -1.134139 -0.2802443 -0.0000973 @ -0.001946854 0.000744304 -0.000002231 -0.000505266 0.000305543 -0.000001754 0.002511007 -0.002018691 -0.000007675 0.000537633 -0.000589496 -0.000000843 0.001055065 -0.000249058 0.000007610 -0.000414112 0.000610025 -0.000010074 0.000347396 -0.001093691 -0.000006798 0.001839561 -0.000555812 0.000007536 -0.001192420 0.000625851 -0.000009159 -0.001734971 0.000886469 0.000010214 -0.000883138 -0.000031337 0.000010767 0.000160583 -0.000523487 0.000000196 0.000440978 -0.000389045 -0.000000934 0.001046375 0.000488256 0.000001540 0.000340025 0.001145442 0.000000213 0.000085248 0.000024933 0.000073506 0.000084639 0.000022851 -0.000072222 -0.000151957 0.000408040 -0.000000104 -0.000326661 0.000438786 -0.000002163 0.000037414 -0.000017107 0.000002197 -0.000109311 -0.000001210 -0.000097486 -0.000108789 -0.000002927 0.000096359 -0.000355388 0.000197925 0.000000648 -0.000216533 -0.000040469 0.000135144 -0.000216725 -0.000038209 -0.000133670 -0.000323801 -0.000347887 -0.000000818 180.12579999999997 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223700 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12579999999997 0 1 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14906.inp" -scrdir="/scratch/" chk=000223700-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 000223700 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 14 14 14 14 14 14 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 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 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 (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| 0.002516 0.000649 0.012698 0.004538 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.613991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.2830845887 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 180.12579999999997 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456485 0.000000 1.404515 3.624360 0.000000 4.101233 2.472726 4.649490 0.000000 4.717435 4.242056 4.545221 2.345427 0.000000 4.776527 2.334981 5.834463 2.346060 4.691201 0.000000 2.255216 2.497735 2.308449 2.427456 2.462253 4.116965 0.000000 1.385155 1.360184 2.309394 2.734189 3.713074 3.528721 1.433381 0.000000 3.582461 2.866958 3.737964 1.364460 1.376186 3.592784 1.436422 2.423122 0.000000 2.201119 3.608245 1.361490 3.844974 3.268926 5.497610 1.435423 2.280618 2.694252 0.000000 3.608188 1.374929 4.537509 1.382369 3.605851 1.377334 2.739861 2.269800 2.357599 4.124475 0.000000 1.458342 3.091287 2.488885 5.235651 6.136986 5.357017 3.683601 2.550325 4.934762 3.591219 4.439901 0.000000 6.053467 5.151987 5.993260 2.805134 1.466618 4.943714 3.822837 4.916367 2.496431 4.733714 4.187346 7.428589 0.000000 6.099551 3.718495 7.034236 2.809444 4.949078 1.463098 5.065715 4.776788 4.173660 6.497829 2.507274 6.787823 4.758064 0.000000 3.232462 4.655194 2.115602 4.529605 3.361809 6.409071 2.294073 3.353508 3.229800 1.091042 5.032717 4.551513 4.791481 7.290714 0.000000 2.114400 3.839335 2.802844 5.913560 6.692458 6.062441 4.265222 3.259859 5.549283 3.992721 5.157534 1.103275 8.010259 7.482887 4.852332 0.000000 2.114502 3.838116 2.803761 5.912618 6.692099 6.060997 4.264981 3.259222 5.548753 3.993149 5.156311 1.103291 8.009753 7.481353 4.852997 1.795638 0.000000 2.074966 2.644587 3.373908 5.043053 6.346213 4.698329 3.996784 2.633363 5.036714 4.266327 4.013184 1.100751 7.510652 6.159330 5.307426 1.801945 1.801909 0.000000 4.800357 4.829564 4.325860 3.260526 1.018761 5.593213 2.636786 4.043103 2.060046 2.969851 4.412958 6.257274 2.156577 5.945221 2.742228 6.741670 6.741679 6.633474 0.000000 4.850211 2.438295 6.062610 3.249788 5.580167 1.019011 4.657625 3.781501 4.385706 5.946804 2.034058 5.149701 5.934168 2.168609 6.935350 5.835920 5.834257 4.328149 6.431885 0.000000 6.328146 5.183443 6.401880 2.805405 2.129220 4.692339 4.188044 5.123371 2.828855 5.212836 4.111400 7.641793 1.104534 4.357501 5.370419 8.342192 8.147727 7.629912 2.890310 5.687697 0.000000 6.328403 5.184101 6.401923 2.806234 2.129297 4.693286 4.188265 5.123788 2.829236 5.212828 4.112233 7.642142 1.104549 4.358727 5.370218 8.148740 8.342042 7.630138 2.889869 5.688695 1.780543 0.000000 6.814735 6.159420 6.561652 3.882295 2.098241 6.046702 4.559605 5.786520 3.380463 5.231921 5.263207 8.234695 1.102996 5.819754 5.062370 8.775161 8.774704 8.413122 2.323186 7.036412 1.800950 1.800967 0.000000 6.371163 4.117190 7.194012 2.817279 4.705523 2.130242 5.128448 5.027158 4.105249 6.545302 2.849794 7.166490 4.363491 1.105127 7.257357 7.752797 7.954940 6.618678 5.703811 2.902429 4.141769 3.740733 5.378791 0.000000 6.371326 4.117239 7.194333 2.818143 4.706534 2.130325 5.128998 5.027400 4.106078 6.545804 2.850108 7.166406 4.364788 1.105147 7.257963 7.956233 7.751018 6.618759 5.704861 2.901952 3.740797 4.144536 5.379884 1.781699 0.000000 6.869977 4.423036 7.909838 3.886076 6.052484 2.093761 6.057988 5.612065 5.249272 7.477811 3.385277 7.389411 5.821627 1.103407 8.315763 8.071032 8.069493 6.638557 7.047835 2.340574 5.375572 5.376581 6.864850 1.799053 1.799074 0.000000 C8H12N6 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 0 180.12579999999997 AuxInfo=1/0/N:13,14,12,10,7,9,8,11,5,6,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:26NN2N2N2NNC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;s1;;;;;s1s2s7;s4s5s7;s3s7;s2s4s6;s1;s5;s6;s10;s12;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9628866 0.5639615 0.3580852 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= 5886 NPrTT= 30220 LenC2= 5472 LenP2D= 18583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.30D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -639.531674299900 -639.567656677279 -0.035982377380 -639.703115433075 -0.135458755796 -639.709854400834 -0.006738967759 -639.731622488659 -0.021768087825 -639.733681917567 -0.002059428908 -639.733955250777 -0.000273333209 -639.733969384750 -0.000014133974 -639.733973790366 -0.000004405616 -639.734089764599 -0.000115974232 -639.734089895798 -0.000000131200 -639.734089981899 -0.000000086101 -639.734090072827 -0.000000090927 -639.734090081706 -0.000000008879 -639.734090082448 -0.000000000742 -639.734090082506 -0.000000000058 -639.734090082515 -0.000000000009 -639.734090082532 -0.000000000018 -639.734090083 18 6.368023489585e+02 -3.257132066891e+03 1.097312543261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 4.59D+02 1.57D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 2.25D+02 2.28D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 7.55D-01 1.00D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 4.38D-04 2.47D-03. 54 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 5.15D-08 2.85D-05. 11 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 5.34D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 7.43D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.262 5.182 155.458 -0.001 -0.009 66.381 359.218 13.350 305.662 -0.004 -0.014 102.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.500S Fri Dec 1 16:50:01 2017 -14.05804 -14.02841 -14.01484 -14.01145 -13.97998 -13.97950 -9.99022 -9.98532 -9.96087 -9.92898 -9.92330 -9.92187 -9.92141 -9.90325 -0.95306 -0.90921 -0.87069 -0.82432 -0.79321 -0.76084 -0.70865 -0.65551 -0.63475 -0.62616 -0.58865 -0.56243 -0.52217 -0.49668 -0.49179 -0.45366 -0.43510 -0.41988 -0.41714 -0.40043 -0.39993 -0.38806 -0.38724 -0.38203 -0.36007 -0.35671 -0.34521 -0.34216 -0.32588 -0.30194 -0.25192 -0.24847 -0.22638 -0.21276 -0.20012 -0.19693 -0.16630 -0.04631 -0.00945 0.01517 0.04513 0.07409 0.08975 0.09643 0.10281 0.11286 0.11656 0.11786 0.13072 0.13528 0.14153 0.16795 0.16965 0.17847 0.18079 0.18259 0.18666 0.18947 0.19993 0.21677 0.22439 0.22683 0.23769 0.24685 0.24899 0.24931 0.27653 0.28372 0.29579 0.29859 0.30456 0.30983 0.32188 0.32235 0.33184 0.33589 0.34186 0.36248 0.37393 0.39266 0.40768 0.41311 0.41771 0.44264 0.44697 0.47143 0.49810 0.50180 0.50565 0.53997 0.54619 0.55068 0.55526 0.56758 0.58886 0.61576 0.61667 0.63112 0.64985 0.66498 0.68821 0.72234 0.72329 0.73137 0.75427 0.76782 0.82625 0.83548 0.85541 0.87294 0.89470 0.90543 0.94468 0.96166 0.98694 1.00503 1.04551 1.05277 1.06785 1.07431 1.07558 1.08229 1.08748 1.12756 1.13619 1.17210 1.18548 1.21026 1.22327 1.25981 1.36341 1.40493 1.42232 1.47929 1.53416 1.56249 22.33478 22.47236 22.54094 22.55409 22.55882 22.58990 22.61568 22.73714 31.46703 31.49234 31.49896 31.52043 31.57682 31.58719 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 N N N N N N C C C C C C C C H H H H H H H H H H H H -0.191364 -0.104949 -0.026411 -0.119269 -0.378448 -0.338469 -0.004579 0.176228 0.218850 -0.421242 0.007710 -0.617975 -0.604060 -0.600379 0.249991 0.240522 0.240500 0.255627 0.314049 0.320207 0.247272 0.247215 0.203903 0.240022 0.239957 0.205092 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 N N N N N N C C C C C C C C -0.191364 -0.104949 -0.026411 -0.119269 -0.064400 -0.018262 -0.004579 0.176228 0.218850 -0.171251 0.007710 0.118675 0.094330 0.084692 0.00000 -1.15022211e+00 2.05179298e-01 9.69828936e-05 1.86261649e+02 5.18158840e+00 1.55458121e+02 -1.08245972e-03 -9.30667176e-03 6.63807317e+01 -25.9984 -11.2186 -2.6403 -0.0008 -0.0008 0.0002 7.3815 65.6301 72.7622 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 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 -25.8375 65.5617 72.7573 82.0231 95.9165 141.9754 144.2572 174.6948 177.8993 223.7981 256.4942 262.9644 341.1714 344.5604 419.7246 437.7819 493.2129 497.7507 519.4853 614.9670 620.6290 661.8111 700.6400 713.7543 726.7602 779.7131 817.3826 820.9648 924.1109 961.8948 986.3887 1077.1232 1110.7130 1123.3901 1125.4458 1127.6142 1155.7660 1169.5331 1185.7125 1231.3384 1241.4945 1269.2236 1319.8870 1376.2122 1398.6468 1413.4002 1419.4279 1436.6285 1442.5449 1451.2594 1454.8805 1463.5821 1467.7516 1480.7375 1489.6872 1496.9826 1504.9549 1549.8818 1581.8534 1605.0642 2979.8547 2986.8250 3000.5657 3056.8894 3066.9017 3088.5851 3095.3562 3102.5313 3125.3618 3191.7357 3591.7985 3592.4731 1.0269 1.3813 2.4129 1.1474 2.1104 3.0110 3.1784 3.2612 4.4472 4.0578 3.1595 6.2532 7.0182 4.0106 4.8820 1.1975 4.6545 1.1386 7.4284 6.3986 3.9770 10.7335 6.6879 8.7909 6.0697 4.2031 7.0381 1.5948 5.3747 2.6375 3.4647 1.7307 4.6845 1.2819 1.2763 1.3070 2.7179 1.8311 1.7557 2.5091 4.2259 3.9929 6.4928 2.9665 2.7012 1.8419 1.4828 1.2810 1.6139 1.0419 1.0417 1.5517 1.0432 1.5044 1.1291 1.2097 1.5698 4.8847 6.7502 5.3986 1.0337 1.0335 1.0334 1.1012 1.1012 1.1023 1.1008 1.1015 1.1007 1.0971 1.0779 1.0774 0.0004 0.0035 0.0075 0.0045 0.0114 0.0358 0.0390 0.0586 0.0829 0.1197 0.1225 0.2548 0.4813 0.2805 0.5067 0.1352 0.6671 0.1662 1.1811 1.4257 0.9025 2.7699 1.9343 2.6386 1.8889 1.5055 2.7705 0.6333 2.7043 1.4378 1.9862 1.1831 3.4050 0.9531 0.9525 0.9791 2.1390 1.4757 1.4543 2.2414 3.8376 3.7898 6.6643 3.3103 3.1133 2.1680 1.7602 1.5577 1.9787 1.2929 1.2991 1.9583 1.3241 1.9434 1.4763 1.5972 2.0948 6.9133 9.9518 8.1943 5.4078 5.4320 5.4820 6.0630 6.1027 6.1956 6.2141 6.2467 6.3349 6.5848 8.1934 8.1927 0.1621 0.9963 2.3870 0.7135 6.3384 1.1155 0.5880 2.6341 1.5810 4.2178 1.8981 16.1044 4.2306 0.8805 8.5186 93.9149 8.1031 107.5586 4.3063 2.1375 3.4479 3.1846 21.3675 2.7428 6.4438 40.7773 3.5164 12.3300 11.7238 14.0473 3.9999 22.3297 40.8639 1.0939 2.3080 1.1143 7.7128 3.4749 4.9718 3.8647 26.6228 20.7936 27.0091 9.6709 124.0712 30.7068 13.9982 30.8789 29.8076 5.5644 20.1416 24.9375 14.7034 7.3438 3.1173 18.1755 47.6001 776.1705 116.2908 670.9500 80.7100 79.1932 61.2579 38.1159 31.2724 23.9367 33.8433 22.2436 4.6078 6.6666 85.6731 24.3916 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.02 0.05 0.49 0.32 -0.05 -0.49 0.32 0.00 0.00 -0.54 0.00 -0.06 -0.06 0.00 0.06 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 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