Gaussian 09 GINC-KIMIK2020 CBGUSER 000125689 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.07789999999994 0 1 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24590.inp" -scrdir="/scratch/" chk=000125689.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 21 12 13 6 9 11 12 17 11 12 18 10 19 20 10 14 15 13 16 1.223 1.3602 0.9809 1.2228 1.224 1.3717 1.4396 1.3921 1.4032 1.0117 1.393 1.3925 1.0133 1.4614 1.0196 1.0194 1.5294 1.097 1.0966 1.5193 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 9 5 5 12 11 11 12 10 10 19 5 5 5 10 10 14 8 8 8 9 9 13 1 1 5 3 3 6 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 9 11 11 12 17 17 12 18 18 19 20 20 10 14 15 14 15 15 9 13 16 13 16 16 5 7 7 6 7 7 4 10 10 111.8434 125.0852 109.8295 125.0854 108.1306 122.5816 129.2878 109.9221 125.0352 125.0427 109.6801 109.6315 106.0996 111.8069 107.6562 108.336 111.2073 109.8159 107.884 109.9953 106.6907 108.3863 112.6858 110.5188 108.4029 127.6353 126.5587 105.806 126.7195 126.9686 106.3119 122.7048 112.0709 125.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 11 11 6 6 6 11 11 11 6 6 9 9 5 5 17 17 12 12 18 18 11 11 18 18 19 19 19 20 20 20 5 5 5 14 14 14 15 15 15 8 8 9 9 16 16 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 4 10 12 17 12 17 10 14 15 10 14 15 1 7 1 7 3 7 3 7 1 5 1 5 3 6 3 6 9 13 16 9 13 16 8 13 16 8 13 16 8 13 16 2 4 2 4 2 4 -0.3044 -179.7697 -179.9761 0.0579 0.0191 -179.947 -90.0005 32.4276 148.8508 90.0051 -147.5668 -31.1436 179.9608 -0.0195 -0.0441 179.9756 -179.9571 -0.0107 0.006 179.9524 -179.9679 0.0127 -0.004 179.9765 179.9448 -0.0015 -0.0191 -179.9653 173.8905 -63.5909 52.9589 57.7696 -179.7118 -63.162 177.5744 58.6691 -62.7836 57.199 -61.7064 176.8409 -62.1382 178.9564 57.5037 147.6735 -31.7758 -91.5123 89.0384 31.1347 -148.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4172 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.47D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00275 0.00531 0.00690 0.00933 0.01588 0.01768 0.01790 0.01963 0.02042 0.02426 0.02566 0.03865 0.04534 0.04958 0.05441 0.05629 0.06560 0.07289 0.09436 0.12722 0.13753 0.15260 0.15842 0.16060 0.16220 0.17140 0.20440 0.20634 0.22434 0.24206 0.24553 0.24760 0.25158 0.26618 0.27919 0.30249 0.33895 0.34139 0.34391 0.36097 0.37070 0.40489 0.41420 0.43427 0.44446 0.44708 0.45414 0.45526 0.46516 0.48549 0.50763 0.52618 0.57191 0.82690 0.91401 0.93501 RFO step: Lambda=-1.21067340D-06. 1 2 3 0.00210856 0.00000461 0.00000000 0.00002123 0.00002109 0.00002109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.37499 2.63105 1.88218 2.36945 2.37654 2.70885 2.76935 2.66660 2.65397 1.94389 2.66919 2.68780 1.92307 2.77558 1.93454 1.93140 2.92471 2.09122 2.08457 2.91418 2.08512 1.92449 2.10473 1.89739 2.15611 1.91031 2.01616 2.17739 1.97369 2.15499 2.15451 2.01590 2.01606 1.98453 1.98131 1.89854 1.88208 1.92694 1.87391 1.89900 1.90328 1.94252 1.89257 1.94810 1.89905 1.87695 2.21192 2.25316 1.81793 2.23579 2.23686 1.81053 2.12420 1.93802 2.21874 -0.00545 -3.08019 -2.81468 0.90314 -0.17249 -2.73786 -1.71784 0.43487 2.49161 1.99916 -2.13132 -0.07458 -2.99362 0.12905 -0.36938 2.75330 -3.00254 0.13555 -0.50256 2.63554 3.07603 -0.04603 -0.06481 3.09632 3.08241 -0.05568 -0.05993 3.08516 -1.10298 1.05371 3.11487 2.80386 -1.32263 0.73852 3.10269 0.94931 -1.11922 0.96562 -1.18776 3.02689 -1.10207 3.02774 0.95920 1.21203 -1.85823 -2.94021 0.27271 -0.85853 2.35440 -0.00029 0.00000 0.00003 -0.00016 0.00046 0.00008 -0.00011 -0.00001 0.00023 0.00005 0.00016 -0.00019 0.00001 -0.00008 0.00001 -0.00003 -0.00005 -0.00003 0.00002 -0.00003 0.00002 -0.00006 -0.00010 0.00002 0.00012 -0.00004 0.00007 -0.00004 0.00009 -0.00003 -0.00006 0.00003 0.00003 -0.00004 -0.00013 -0.00004 0.00013 0.00011 -0.00001 -0.00005 0.00011 0.00004 -0.00005 -0.00008 0.00000 -0.00002 0.00007 -0.00003 -0.00004 -0.00005 0.00007 -0.00002 -0.00006 -0.00002 0.00008 0.00004 -0.00001 -0.00008 -0.00005 0.00002 0.00006 0.00004 0.00006 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00012 -0.00004 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00006 -0.00010 0.00006 0.00001 0.00000 -0.00005 -0.00004 0.00037 -0.00003 -0.00018 0.00001 0.00000 -0.00060 -0.00031 0.00025 0.00010 -0.00011 -0.00014 -0.00001 -0.00008 -0.00001 -0.00006 -0.00016 0.00007 -0.00002 -0.00016 -0.00005 -0.00029 0.00057 0.00025 0.00033 -0.00006 -0.00046 0.00078 0.00026 0.00010 -0.00036 0.00011 -0.00010 -0.00045 0.00034 0.00045 -0.00070 0.00078 -0.00021 -0.00076 0.00049 0.00003 -0.00066 0.00071 -0.00004 -0.00061 0.00014 -0.00002 -0.00012 0.00010 0.00004 -0.00014 -0.00005 -0.00025 0.00031 0.00101 0.00068 -0.00087 -0.00205 0.00125 0.00006 0.00248 0.00406 0.00301 0.00005 0.00163 0.00058 -0.00087 -0.00076 0.00141 0.00152 -0.00058 -0.00118 0.00023 -0.00037 0.00016 0.00005 0.00046 0.00035 0.00009 0.00069 -0.00021 0.00039 -0.00354 -0.00226 -0.00340 -0.00284 -0.00156 -0.00270 -0.00069 -0.00158 -0.00123 -0.00211 -0.00300 -0.00265 -0.00150 -0.00239 -0.00204 -0.00116 -0.00149 0.00002 -0.00031 0.00001 -0.00032 0.00004 -0.00028 0.00015 0.00009 0.00070 0.00019 -0.00015 -0.00022 0.00029 0.00019 0.00041 -0.00017 0.00004 0.00004 0.00002 0.00001 0.00003 -0.00019 0.00024 -0.00015 0.00013 -0.00016 0.00041 0.00033 0.00119 -0.00041 0.00002 -0.00080 -0.00017 0.00000 0.00017 0.00020 0.00020 0.00049 0.00048 -0.00019 0.00075 -0.00032 -0.00046 -0.00026 0.00003 0.00001 -0.00015 0.00014 -0.00004 0.00001 0.00014 -0.00012 -0.00001 -0.00037 0.00007 0.00031 -0.00053 0.00002 0.00051 0.00005 0.00005 -0.00362 -0.00164 0.00029 0.00226 0.00143 0.00122 0.00122 -0.00277 -0.00298 -0.00298 -0.00109 -0.00082 0.00267 0.00294 -0.00152 0.00039 -0.00337 -0.00146 0.00144 0.00116 0.00144 0.00116 0.00091 -0.00100 0.00091 -0.00100 0.00130 0.00149 0.00142 0.00001 0.00021 0.00013 -0.00035 -0.00047 -0.00054 -0.00021 -0.00033 -0.00040 0.00055 0.00043 0.00037 -0.00220 -0.00215 -0.00206 -0.00201 -0.00203 -0.00198 0.00000 0.00008 0.00012 -0.00008 0.00071 0.00018 -0.00075 -0.00052 0.00052 0.00029 0.00032 -0.00031 0.00004 -0.00004 0.00001 -0.00005 -0.00013 -0.00012 0.00022 -0.00031 0.00008 -0.00045 0.00097 0.00055 0.00151 -0.00041 -0.00030 0.00010 0.00010 0.00010 -0.00020 0.00032 0.00011 0.00005 0.00082 0.00026 0.00005 0.00046 -0.00068 -0.00102 0.00052 0.00005 -0.00081 0.00086 -0.00008 -0.00060 0.00028 -0.00015 -0.00012 -0.00026 0.00012 0.00014 -0.00058 -0.00023 0.00083 0.00106 0.00073 -0.00450 -0.00368 0.00152 0.00234 0.00392 0.00528 0.00423 -0.00271 -0.00135 -0.00240 -0.00196 -0.00158 0.00408 0.00446 -0.00207 -0.00077 -0.00317 -0.00187 0.00161 0.00121 0.00190 0.00151 0.00099 -0.00032 0.00069 -0.00061 -0.00225 -0.00077 -0.00198 -0.00283 -0.00135 -0.00256 -0.00105 -0.00205 -0.00177 -0.00232 -0.00333 -0.00305 -0.00095 -0.00195 -0.00167 -0.00336 -0.00364 -0.00205 -0.00233 -0.00202 -0.00230 2.37499 2.63113 1.88230 2.36937 2.37725 2.70903 2.76860 2.66608 2.65449 1.94419 2.66951 2.68749 1.92311 2.77554 1.93455 1.93135 2.92458 2.09110 2.08478 2.91387 2.08520 1.92404 2.10570 1.89794 2.15762 1.90990 2.01586 2.17749 1.97379 2.15509 2.15431 2.01622 2.01617 1.98458 1.98212 1.89879 1.88213 1.92741 1.87323 1.89797 1.90380 1.94257 1.89176 1.94895 1.89897 1.87634 2.21219 2.25301 1.81781 2.23553 2.23698 1.81067 2.12362 1.93779 2.21957 -0.00439 -3.07946 -2.81918 0.89945 -0.17097 -2.73552 -1.71392 0.44014 2.49584 1.99644 -2.13268 -0.07698 -2.99558 0.12747 -0.36529 2.75776 -3.00461 0.13479 -0.50573 2.63367 3.07764 -0.04481 -0.06290 3.09782 3.08340 -0.05599 -0.05924 3.08455 -1.10522 1.05294 3.11289 2.80103 -1.32398 0.73596 3.10164 0.94726 -1.12100 0.96330 -1.19108 3.02385 -1.10302 3.02579 0.95753 1.20867 -1.86187 -2.94226 0.27039 -0.86055 2.35209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000082 0.008242 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930851e-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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 21 12 13 6 9 11 12 17 11 12 18 10 19 20 10 14 15 13 16 1.2568 1.3923 0.996 1.2539 1.2576 1.4335 1.4655 1.4111 1.4044 1.0287 1.4125 1.4223 1.0176 1.4688 1.0237 1.0221 1.5477 1.1066 1.1031 1.5421 1.1034 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 13 6 6 9 5 5 12 11 11 12 10 10 19 5 5 5 10 10 14 8 8 8 9 9 13 1 1 5 3 3 6 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 9 11 11 12 17 17 12 18 18 19 20 20 10 14 15 14 15 15 9 13 16 13 16 16 5 7 7 6 7 7 4 10 10 110.265 120.5921 108.7126 123.536 109.4526 115.5173 124.7554 113.084 123.4718 123.4441 115.5024 115.5119 113.7054 113.5204 108.778 107.8352 110.4058 107.3671 108.8045 109.05 111.2983 108.4364 111.6177 108.8073 107.541 126.7334 129.0968 104.1595 128.1014 128.1626 103.7356 121.7076 111.0405 127.1244 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 9 9 11 11 6 6 6 11 11 11 6 6 9 9 5 5 17 17 12 12 18 18 11 11 18 18 19 19 19 20 20 20 5 5 5 14 14 14 15 15 15 8 8 9 9 16 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 13 13 6 6 6 6 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 4 10 12 17 12 17 10 14 15 10 14 15 1 7 1 7 3 7 3 7 1 5 1 5 3 6 3 6 9 13 16 9 13 16 8 13 16 8 13 16 8 13 16 2 4 2 4 2 -0.3121 -176.4821 -161.2693 51.7459 -9.8831 -156.868 -98.4248 24.916 142.7586 114.5434 -122.1158 -4.2732 -171.522 7.3942 -21.1637 157.7525 -172.0329 7.7667 -28.7944 151.0051 176.2438 -2.6371 -3.7132 177.4059 176.6092 -3.1902 -3.4338 176.7668 -63.196 60.3732 178.4688 160.6495 -75.7813 42.3143 177.771 54.3915 -64.1268 55.326 -68.0535 173.4282 -63.144 173.4766 54.9583 69.4439 -106.469 -168.4617 15.6254 -49.1902 -DE/DX = 0.0|-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 = 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13243 0.85927 0.96896 0.83673 1.25470 1.04726 1.11213 0.42626 0.23550 0.37367 1.13230 0.85941 0.95236 0.87052 1.21930 1.09681 1.15849 0.44257 0.28895 0.36893 1.13245 0.85926 0.97168 0.82871 1.15549 1.11401 1.14106 0.34104 0.29023 0.39954 1.13250 0.85916 0.97862 0.83368 1.05702 1.20425 1.13002 0.31179 0.31839 0.35953 1.15904 0.83121 0.82098 0.65769 1.02731 0.91995 1.17243 0.13034 0.03054 0.31412 1.15906 0.83123 0.82536 0.71240 1.01139 0.93670 1.18196 0.17659 0.10992 0.38402 1.15907 0.83119 0.82873 0.69965 1.02945 1.00333 1.12669 0.24952 0.12199 0.39277 1.15940 0.83095 0.84424 0.81968 0.92036 1.01641 1.12570 0.16155 0.25045 0.40763 1.17425 0.81420 0.73752 0.63049 0.78148 0.97136 0.91965 0.05197 0.23161 0.14746 1.17428 0.81410 0.73651 0.56792 0.83403 0.86938 0.92930 -0.02244 0.12723 0.13315 1.17431 0.81448 0.78914 0.04515 0.84245 0.88320 0.83837 0.15111 0.06652 0.14653 1.17434 0.81447 0.78873 0.07081 0.85175 0.87207 0.82690 0.11531 0.11470 0.15868 1.17459 0.81390 0.81064 0.21513 0.76716 0.92840 0.77041 0.14744 0.12766 0.12184 0.51158 0.22263 0.50958 0.22102 0.51611 0.20883 0.48265 0.16429 0.47985 0.14852 0.50803 0.21705 0.50964 0.22116 0.47652 0.13702 -2.2398 1.0483 -0.5647 2.5367 -83.0440 -81.5848 -72.0088 -1.8710 5.2287 6.2541 -4.1648 -2.7056 6.8704 -1.8710 5.2287 6.2541 14.6667 -22.8329 0.3861 -38.8690 66.5337 -46.9403 7.6711 -11.9921 -0.0094 -4.1410 -1962.3665 -811.6247 -261.1525 39.4869 48.4494 -8.9379 58.2078 7.5973 1.0643 -518.2327 -367.7535 -150.0730 11.2375 22.0088 14.6550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07789999999994 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.836985 0.000000 4.753413 6.563542 0.000000 5.276709 2.315299 4.722265 0.000000 2.385822 4.202864 3.534647 3.021062 0.000000 3.527230 4.618177 2.391186 2.807243 1.433464 0.000000 2.411141 6.081997 2.408125 4.786273 2.227431 2.223510 0.000000 4.979503 2.990924 7.053964 3.419264 3.779346 4.674693 5.977783 0.000000 3.007835 3.774406 4.845245 2.922564 1.465474 2.518060 3.612520 2.456942 0.000000 3.944597 2.420397 5.774705 2.510128 2.520566 3.458402 4.690341 1.468775 1.547691 0.000000 1.256792 5.320424 3.575638 4.367148 1.411107 2.311695 1.412477 4.816115 2.534512 3.602650 0.000000 3.583700 5.747196 1.253861 4.047602 2.316919 1.404422 1.422321 5.962496 3.676371 4.675378 2.365051 0.000000 4.902208 1.392290 5.461651 1.257611 2.985166 3.346029 4.983871 2.486133 2.555792 1.542120 4.245697 4.585112 0.000000 3.852404 4.189396 4.909553 2.909943 2.101504 2.604625 4.085820 2.680869 1.106627 2.194152 3.249335 3.869144 2.877147 0.000000 2.593645 4.548078 5.493868 4.003597 2.086793 3.332228 3.866016 2.695868 1.103105 2.152069 2.587319 4.270210 3.484461 1.796787 0.000000 3.637669 2.578166 6.091851 3.246226 2.804103 3.942792 4.721301 2.097581 2.171158 1.103398 3.541748 4.955214 2.149718 3.091892 2.433405 0.000000 4.391039 4.071321 2.805159 2.000926 2.093655 1.028664 3.176169 4.534706 2.807140 3.376524 3.218022 2.162798 2.839033 2.737586 3.809800 3.994498 0.000000 2.769829 6.992161 2.761855 5.770819 3.207897 3.203481 1.017646 6.906421 4.553044 5.624747 2.148540 2.157316 5.951526 5.047007 4.675034 5.553869 4.132251 0.000000 5.572613 3.410649 7.156095 3.405213 4.117989 4.780716 6.329214 1.023715 2.757814 2.121331 5.276361 6.140842 2.775756 2.550311 3.113779 2.997311 4.538562 7.295159 0.000000 5.635458 2.906720 7.866835 3.974038 4.596630 5.521413 6.759960 1.022053 3.371253 2.120140 5.569071 6.783129 2.891478 3.691492 3.540212 2.369979 5.324585 7.664303 1.712855 0.000000 6.580908 0.996005 6.673518 2.402084 4.787744 4.941175 6.527434 3.858904 4.516191 3.298112 5.940687 6.015871 1.972592 4.811733 5.387394 3.526532 4.236798 7.430148 4.116039 3.781774 0.000000 1.2839233 0.5131682 0.4071282 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4127 LenP2D= 14435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -713.973908910901 -713.423871594194 0.550037316707 -714.021389529465 -0.597517935271 -714.370599668135 -0.349210138670 -714.373460611946 -0.002860943811 -714.376431675149 -0.002971063203 -714.376665427976 -0.000233752827 -714.376791108044 -0.000125680069 -714.376816446256 -0.000025338212 -714.376818766362 -0.000002320106 -714.376826663263 -0.000007896901 -714.376826523945 0.000000139317 -714.376826861668 -0.000000337723 -714.376826881597 -0.000000019929 -714.376826907918 -0.000000026321 -714.376826909998 -0.000000002079 -714.376826910052 -0.000000000054 -714.376826910060 -0.000000000008 -714.376826910051 0.000000000008 -714.376826910 19 7.123217560570e+02 -3.368797964708e+03 1.094963948861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.81221672e-01 4.12431361e-01 -2.22175850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011965650 0.052103435 -0.015626755 0.018894854 0.008330580 -0.022180233 0.030414385 -0.041872522 0.002620666 -0.021866192 -0.027257206 0.020131433 -0.007382162 0.036165990 -0.005114068 0.016991634 -0.015334567 -0.000534137 -0.008659192 -0.003641578 0.006080504 -0.007227086 0.009344416 0.007486245 0.005008015 -0.006561903 0.003212117 -0.014393630 0.001575623 -0.010189154 0.001667599 -0.015776126 0.004400892 -0.009890866 -0.004255177 0.005917227 0.007131590 0.018719403 0.001985876 -0.007406807 -0.001356367 0.004897546 0.000623325 0.005113588 -0.000884112 0.015816629 -0.000299967 -0.008062138 0.001934918 -0.005240466 0.001582094 0.001696768 -0.000015327 -0.000844655 -0.010647508 -0.007280190 -0.001732588 0.000438006 0.009825260 0.008068956 -0.001178630 -0.012286898 -0.001215716 0.052103435 0.014215137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.410336602260 -714.410516125296 -0.000179523036 -714.410510031679 0.000006093617 -714.410518162115 -0.000008130436 -714.410528507549 -0.000010345434 -714.410527300267 0.000001207281 -714.410528748164 -0.000001447897 -714.410528752271 -0.000000004107 -714.410528771878 -0.000000019607 -714.410528772176 -0.000000000298 -714.410528772251 -0.000000000075 -714.410528772247 0.000000000004 -714.410528772 12 7.114186750795e+02 -3.323917787630e+03 1.073217982253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.842880 -18.802740 -18.752702 -18.748061 -14.084415 -14.068030 -14.054952 -14.016351 -10.067745 -10.045320 -10.044091 -9.981936 -9.966391 -1.050672 -1.017987 -0.969772 -0.962697 -0.936144 -0.863000 -0.848132 -0.791378 -0.706989 -0.656538 -0.615567 -0.588056 -0.557507 -0.528067 -0.499089 -0.487191 -0.482229 -0.459275 -0.445904 -0.433553 -0.433068 -0.404184 -0.386510 -0.376573 -0.375507 -0.369247 -0.354513 -0.348919 -0.311642 -0.301124 -0.279466 -0.248783 -0.246763 -0.224742 -0.218526 -0.198974 -0.090002 -0.030810 -0.000358 0.009386 0.039850 0.045936 0.058532 0.081006 0.090446 0.099286 0.110376 0.126237 0.131789 0.136278 0.157130 0.167072 0.170452 0.196709 0.204821 0.211739 0.218808 0.227787 0.242267 0.253823 0.282473 0.294104 0.315674 0.318231 0.338547 0.345346 0.346448 0.355122 0.361261 0.369310 0.417972 0.429976 0.436767 0.465411 0.476501 0.481901 0.486423 0.521417 0.533882 0.548426 0.571788 0.582050 0.590441 0.616184 0.630917 0.646245 0.667864 0.691894 0.693906 0.740749 0.746918 0.780654 0.782533 0.791958 0.816593 0.819871 0.835910 0.852764 0.872169 0.894517 0.911877 0.926708 0.927912 0.959516 0.970848 0.986970 1.042095 1.086014 1.117873 1.128811 1.137716 1.226314 1.333337 1.361792 1.387128 1.478543 1.554069 1.634742 1.655487 1.699911 22.329793 22.343640 22.391908 22.516474 22.607834 31.409258 31.431229 31.442327 31.461302 41.420977 41.502166 41.529383 41.535325 29.115943 29.117067 29.117878 29.117865 22.046398 22.045685 22.044038 22.049156 15.957712 15.958858 15.959506 15.958381 15.957375 2.506850 1.970751 2.847186 2.592708 2.525392 2.035873 1.882078 2.121139 1.800188 1.739525 1.705108 1.895939 1.797436 1.465245 1.466591 1.519682 1.659464 1.472289 2.168003 1.513367 1.667641 1.674115 1.821252 2.079021 2.041551 2.496337 1.615667 1.670497 2.311686 1.878131 2.351457 2.157761 2.356541 2.417577 1.885451 2.153975 2.308092 2.339039 2.356254 1.609154 2.087541 1.921425 1.581141 1.710592 1.198474 1.822071 1.587837 2.013797 2.268626 2.075635 1.857034 1.606956 1.518055 1.998091 1.987283 1.784408 1.752006 1.660987 1.784808 1.737874 1.517831 1.332531 1.442157 1.805023 1.890167 1.860212 2.215961 2.052094 2.751154 2.780292 1.856806 2.398669 2.934286 2.650661 2.528638 2.512047 2.757709 2.972636 2.385520 2.238110 2.176515 2.128668 2.479116 2.262778 2.465514 2.440730 2.251414 2.388167 2.519384 2.435480 2.640762 2.890353 2.659055 2.684393 2.604676 2.847504 2.771553 2.775721 2.906778 2.942695 3.039399 2.940302 2.998952 2.769328 2.795872 2.818570 2.632022 2.827343 2.816701 2.974850 2.799330 3.504861 3.529767 3.590986 3.657542 3.505988 4.840955 5.093540 5.140817 5.126516 57.395630 57.405923 57.399395 57.404881 57.381057 80.089800 80.076874 80.074237 80.057900 105.854528 105.842025 105.847091 105.844526 7.114186750795D+02 PT3366.100S Sun Jul 2 03:45:59 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 O O O O N N N N C C C C C H H H H H H H H -0.246902 -0.389642 -0.233444 -0.184962 -0.063613 -0.328624 -0.442371 -0.536359 -0.459966 -0.163448 0.248737 0.212239 0.122841 0.265782 0.269393 0.275063 0.353059 0.371634 0.274920 0.269204 0.386460 0.00000 -14.06803 -14.05495 -14.01635 -10.06775 -10.04532 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-0.01729 -0.48136 -0.01043 -0.16518 0.06969 0.47023 -0.15419 0.04023 0.51032 0.00073 0.23202 -0.07320 0.06728 0.06846 0.11093 0.03885 0.44363 0.09088 0.19070 0.09881 0.32540 0.40515 0.42904 0.00551 -0.12164 0.30289 -0.00103 -0.26254 -0.14117 -0.07216 0.07021 -0.21109 -0.03058 0.17795 0.21148 0.32440 0.06049 0.10709 -0.07480 -0.00798 0.10467 -0.31320 -0.02417 -0.11601 1.33602 -0.56174 -0.70204 -0.62079 0.07269 0.27743 -0.33624 0.25874 -0.94659 -0.24593 -0.47549 -0.45164 -0.15857 0.08136 -0.17050 0.10992 0.33454 -0.23881 0.49954 0.10406 -0.49509 0.06910 0.02796 0.07998 -0.19864 0.21151 0.03188 0.02994 0.43549 -0.01038 0.00062 -0.00570 -0.07143 -0.05343 -0.00444 0.00559 0.01090 -0.00776 -0.00358 -0.00122 -0.00340 0.00253 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13253 0.85918 0.97508 0.85042 1.28262 1.01822 1.07849 0.43877 0.23403 0.38472 1.13236 0.85938 0.95455 0.88776 1.19465 1.10293 1.14994 0.43092 0.30997 0.38128 1.13253 0.85918 0.97710 0.84404 1.17361 1.10728 1.09712 0.35497 0.30379 0.39105 1.13250 0.85922 0.97026 0.86149 1.08955 1.17072 1.12660 0.37724 0.31128 0.37897 1.15925 0.83102 0.82941 0.71339 0.98606 0.90194 1.16154 0.10784 0.05900 0.36908 1.15927 0.83103 0.83957 0.74758 0.96425 0.91353 1.18865 0.11561 0.11263 0.44315 1.15914 0.83117 0.82788 0.71693 0.99479 0.98877 1.14560 0.22007 0.12165 0.44421 1.15925 0.83125 0.82928 0.76201 0.93494 1.18609 0.97022 0.19245 0.51213 0.18159 1.17430 0.81421 0.73542 0.64687 0.77102 0.96732 0.90935 0.02332 0.20713 0.14595 1.17436 0.81409 0.73658 0.56842 0.82457 0.84475 0.93009 0.01098 0.09967 0.17330 1.17443 0.81448 0.79103 0.10294 0.83110 0.86783 0.81470 0.16075 0.04564 0.15243 1.17445 0.81451 0.79129 0.11630 0.85403 0.85245 0.80199 0.11861 0.10737 0.16129 1.17475 0.81392 0.81670 0.25010 0.72841 0.93198 0.74149 0.13413 0.10287 0.09475 0.50864 0.25450 0.50371 0.20841 0.51088 0.20259 0.46865 0.15078 0.48154 0.15638 0.49856 0.22041 0.49672 0.19663 0.46972 0.14401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C H H H H H H H H -0.254053 -0.403740 -0.240671 -0.277811 -0.118528 -0.315267 -0.450215 -0.559202 -0.394895 -0.176812 0.244681 0.207714 0.210911 0.236862 0.287884 0.286532 0.380574 0.362083 0.281031 0.306648 0.386273 0.00000 -2.27360144e+00 -2.40959578e-01 -2.77442901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7789 -0.6125 -0.7052 5.8539 -67.5617 -89.6881 -73.3243 9.6181 -1.8233 7.3630 9.2963 -12.8301 3.5337 9.6181 -1.8233 7.3630 -66.3473 -48.9953 -4.5107 -45.8956 22.2914 -18.9932 -15.3890 -10.1834 -13.8428 2.6012 -1938.0423 -921.0053 -274.7763 175.6848 -193.1707 27.1142 49.0383 -150.0202 16.1734 -559.0023 -398.7449 -162.5619 48.2536 -2.6008 20.3724 0 -714.4105288 9.843E-9 1.593E-4 6.91159,-9.5388372,2.6272472,7.1508029,-1.3555903,5.474232 C01 [X(C5H8N4O4)] -2.2736014 -0.2409596 -0.2774429 @ 0.000050170 -0.000285828 0.000046940 0.000004621 0.000033597 -0.000030099 -0.000128643 0.000119576 0.000047674 0.000253880 -0.000377310 0.000142695 0.000029452 0.000192159 0.000272690 -0.000311210 -0.000068542 0.000064588 -0.000047582 -0.000270554 0.000064558 0.000063269 -0.000003286 -0.000172998 0.000054699 -0.000141217 -0.000228817 -0.000067027 0.000021740 0.000264858 -0.000177704 0.000404348 -0.000170836 0.000482275 0.000017488 -0.000234928 -0.000193133 0.000397924 -0.000164945 0.000080887 0.000070469 0.000017456 -0.000071402 0.000026181 0.000035366 -0.000013229 -0.000017043 -0.000032775 0.000013147 -0.000065376 -0.000021617 0.000015107 -0.000004258 0.000017036 -0.000042139 -0.000008704 -0.000001530 -0.000001544 -0.000006380 0.000049369 0.000006108 -0.000034985 0.000035314 180.07789999999994 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000125689 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H8N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07789999999994 0 1 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25903.inp" -scrdir="/scratch/" chk=000125689-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 000125689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000484 0.000163 0.034499 0.009784 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.309337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.8705899444 146 344 146 49 49 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 21 21 21 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 0 180.07789999999994 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.836985 0.000000 4.753413 6.563542 0.000000 5.276710 2.315300 4.722264 0.000000 2.385822 4.202865 3.534647 3.021063 0.000000 3.527230 4.618178 2.391185 2.807244 1.433464 0.000000 2.411141 6.081997 2.408124 4.786273 2.227430 2.223510 0.000000 4.979504 2.990924 7.053964 3.419264 3.779346 4.674694 5.977783 0.000000 3.007836 3.774407 4.845244 2.922564 1.465475 2.518060 3.612520 2.456942 0.000000 3.944597 2.420398 5.774704 2.510128 2.520566 3.458402 4.690340 1.468775 1.547691 0.000000 1.256793 5.320424 3.575638 4.367149 1.411106 2.311695 1.412476 4.816116 2.534512 3.602650 0.000000 3.583700 5.747196 1.253861 4.047603 2.316918 1.404421 1.422321 5.962496 3.676370 4.675378 2.365050 0.000000 4.902208 1.392290 5.461650 1.257611 2.985166 3.346029 4.983870 2.486133 2.555792 1.542120 4.245697 4.585112 0.000000 3.852404 4.189397 4.909552 2.909943 2.101504 2.604625 4.085819 2.680870 1.106626 2.194152 3.249335 3.869143 2.877147 0.000000 2.593645 4.548078 5.493868 4.003598 2.086793 3.332229 3.866015 2.695869 1.103106 2.152070 2.587320 4.270209 3.484461 1.796787 0.000000 3.637669 2.578167 6.091851 3.246227 2.804102 3.942791 4.721301 2.097582 2.171158 1.103398 3.541748 4.955213 2.149719 3.091891 2.433404 0.000000 4.391039 4.071321 2.805158 2.000927 2.093656 1.028664 3.176169 4.534706 2.807140 3.376524 3.218022 2.162798 2.839033 2.737586 3.809800 3.994498 0.000000 2.769829 6.992162 2.761855 5.770820 3.207897 3.203481 1.017646 6.906422 4.553044 5.624747 2.148540 2.157316 5.951526 5.047007 4.675034 5.553868 4.132251 0.000000 5.572613 3.410650 7.156094 3.405213 4.117989 4.780716 6.329214 1.023715 2.757814 2.121331 5.276361 6.140842 2.775756 2.550310 3.113779 2.997311 4.538562 7.295159 0.000000 5.635458 2.906720 7.866834 3.974038 4.596629 5.521413 6.759960 1.022052 3.371252 2.120139 5.569071 6.783128 2.891478 3.691492 3.540212 2.369979 5.324584 7.664303 1.712855 0.000000 6.580908 0.996005 6.673517 2.402084 4.787744 4.941175 6.527434 3.858904 4.516190 3.298111 5.940687 6.015871 1.972592 4.811733 5.387394 3.526532 4.236798 7.430147 4.116039 3.781773 0.000000 C5H8N4O4 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 0 180.07789999999994 AuxInfo=1/0/N:9,10,13,12,11,8,7,6,5,2,4,3,1/CRV:3.3,4.3,5.3,11.1,12.1,13.1/rA:21O1OO1O1NNNNCCC3C3C3HHHHHHHH/rB:;;;;s5;;;s5;s8s9;s1s5s7;s3s6s7;s2s4s10;s9;s9;s10;s6;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2839232 0.5131682 0.4071282 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= 4465 NPrTT= 23302 LenC2= 4127 LenP2D= 14435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.80D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -714.024476917052 -713.434229513340 0.590247403712 -714.026904381734 -0.592674868394 -714.397139902167 -0.370235520433 -714.400205265257 -0.003065363090 -714.408826445933 -0.008621180677 -714.410281365339 -0.001454919406 -714.410432259172 -0.000150893833 -714.410480457794 -0.000048198622 -714.410485681966 -0.000005224171 -714.410518204693 -0.000032522727 -714.410518011060 0.000000193633 -714.410518418913 -0.000000407853 -714.410518420432 -0.000000001520 -714.410518451476 -0.000000031044 -714.410518453587 -0.000000002111 -714.410518453693 -0.000000000106 -714.410518453717 -0.000000000024 -714.410518453715 0.000000000002 -714.410518454 19 7.114187069205e+02 -3.323917919952e+03 1.073218104634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.20D-15 1.52D-09 XBig12= 1.69D+02 6.69D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 7.67D+01 1.76D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 4.03D-01 7.04D-02. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 3.46D-04 1.91D-03. 52 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 7.57D-08 2.38D-05. 9 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 4.81D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 1.54D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.020 11.786 103.154 -2.347 3.684 64.343 185.974 37.102 210.544 -2.291 23.124 112.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.400S Sun Jul 2 03:49:22 2017 -18.84288 -18.80274 -18.75270 -18.74806 -14.08442 -14.06802 -14.05495 -14.01635 -10.06774 -10.04532 -10.04409 -9.98193 -9.96639 -1.05067 -1.01799 -0.96977 -0.96270 -0.93614 -0.86300 -0.84813 -0.79138 -0.70699 -0.65654 -0.61557 -0.58806 -0.55751 -0.52807 -0.49909 -0.48719 -0.48223 -0.45927 -0.44590 -0.43355 -0.43306 -0.40418 -0.38651 -0.37657 -0.37551 -0.36925 -0.35451 -0.34892 -0.31164 -0.30112 -0.27946 -0.24878 -0.24676 -0.22474 -0.21852 -0.19897 -0.09000 -0.03081 -0.00035 0.00939 0.03986 0.04594 0.05853 0.08103 0.09046 0.09929 0.11040 0.12624 0.13179 0.13629 0.15713 0.16708 0.17046 0.19672 0.20483 0.21174 0.21882 0.22783 0.24229 0.25394 0.28254 0.29417 0.31572 0.31827 0.33858 0.34536 0.34645 0.35514 0.36125 0.36930 0.41795 0.42998 0.43677 0.46541 0.47651 0.48190 0.48642 0.52143 0.53389 0.54842 0.57178 0.58205 0.59044 0.61622 0.63093 0.64627 0.66787 0.69189 0.69390 0.74075 0.74693 0.78066 0.78253 0.79196 0.81660 0.81986 0.83592 0.85277 0.87217 0.89451 0.91189 0.92671 0.92791 0.95951 0.97085 0.98699 1.04209 1.08604 1.11787 1.12882 1.13772 1.22632 1.33339 1.36180 1.38715 1.47856 1.55408 1.63475 1.65552 1.69993 22.32980 22.34364 22.39191 22.51648 22.60784 31.40926 31.43123 31.44233 31.46130 41.42098 41.50217 41.52938 41.53533 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 O O O O N N N N C C C C C H H H H H H H H -0.254115 -0.403740 -0.240693 -0.277836 -0.118598 -0.315336 -0.450298 -0.559191 -0.394755 -0.176829 0.244865 0.207815 0.210946 0.236809 0.287861 0.286502 0.380553 0.362089 0.281030 0.306644 0.386277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C C C -0.254115 -0.017463 -0.240693 -0.277836 -0.118598 0.065217 -0.088208 0.028483 0.129915 0.109672 0.244865 0.207815 0.210946 0.00000 2.29423119e+00 -1.91458093e-01 -6.19274404e-02 1.15020145e+02 1.17857222e+01 1.03153876e+02 -2.34683639e+00 3.68376491e+00 6.43434436e+01 -7.5936 0.0006 0.0011 0.0011 3.7382 8.9428 39.0911 58.3309 74.1837 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 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