Gaussian 09 GINC-KIMIK2033 CBGUSER 000099605 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22749.inp" -scrdir="/scratch/" chk=000099605.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 000099605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 7 10 12 24 7 10 11 6 10 13 7 8 9 14 15 16 17 18 19 12 20 21 22 23 1.2247 1.2241 1.4216 0.9724 1.3783 1.3806 1.4492 1.4468 1.3958 1.0152 1.5306 1.5229 1.523 1.0956 1.0956 1.0964 1.0965 1.0955 1.0955 1.5204 1.0956 1.0948 1.0942 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 10 6 6 10 5 5 5 7 7 8 1 1 4 6 6 6 14 14 15 6 6 6 17 17 18 2 2 4 4 4 4 12 12 20 3 3 3 11 11 22 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 24 10 11 11 10 13 13 7 8 9 8 9 9 4 6 6 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 12 20 21 20 21 21 11 22 23 22 23 23 107.0382 111.2351 125.0134 123.7496 113.2079 123.6715 123.1205 100.1224 111.2189 111.2369 110.5727 110.5465 112.5 127.3483 124.0055 108.646 111.0659 111.2241 111.3586 108.2047 107.4783 107.3309 111.3542 111.2218 111.0722 107.3196 107.4887 108.2058 127.5591 125.656 106.7848 110.6799 108.093 109.1264 109.8302 109.8527 109.222 108.7428 108.717 108.4809 110.4404 111.2885 109.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 24 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 10 13 13 13 6 6 13 13 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 22 23 1 6 1 6 2 5 2 5 12 20 21 12 20 21 7 8 9 7 8 9 2 4 2 4 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 22 23 3 22 23 3 22 23 -179.7785 -59.4906 59.0468 -179.5021 0.6452 0.0161 -179.8367 179.5503 -0.5359 0.025 179.9388 91.7689 -28.5481 -147.2267 -88.7713 150.9117 32.2331 0.1549 117.0415 -116.7089 -179.7499 -62.8634 63.3862 -179.8744 0.2097 0.031 -179.8849 179.6716 -0.4696 62.3035 -117.8377 -62.95 116.9088 62.6204 -176.7999 -57.1299 172.9304 -66.4899 53.1801 -62.9289 57.6508 177.3208 57.1701 176.8214 -62.5946 -53.1353 66.516 -172.9 -177.2904 -57.6392 62.9448 -60.7303 -179.9458 58.7068 58.5442 -60.6713 177.9813 178.6966 59.4811 -61.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4458 LenP2D= 15657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00327 0.00366 0.00493 0.00530 0.00869 0.01320 0.01495 0.01833 0.02725 0.04215 0.04421 0.04655 0.05549 0.05561 0.05630 0.05671 0.05798 0.05807 0.06310 0.06656 0.08251 0.09622 0.11152 0.12628 0.12939 0.13625 0.15364 0.15997 0.16000 0.16008 0.16060 0.16071 0.16129 0.17324 0.18526 0.21473 0.22391 0.23026 0.24796 0.25208 0.26602 0.29017 0.30108 0.30141 0.31014 0.34074 0.34118 0.34176 0.34180 0.34184 0.34199 0.34271 0.34408 0.34482 0.34686 0.36444 0.38862 0.41175 0.44313 0.45182 0.46172 0.47940 0.53017 0.91657 0.94607 RFO step: Lambda=-2.40108226D-07. 1 2 3 0.00139738 0.00000405 0.00000000 0.00000381 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.37039 2.37770 2.77801 1.86978 2.64694 2.71011 2.77248 2.79713 2.61810 1.92356 2.93905 2.92419 2.92714 2.08872 2.08507 2.08557 2.08500 2.08502 2.08883 2.89820 2.08623 2.08920 2.09962 2.09265 1.91182 1.95548 2.17435 2.15255 1.98863 2.17442 2.11975 1.76073 1.96159 1.95790 1.92013 1.91016 1.94459 2.21285 2.19997 1.87027 1.92796 1.90984 1.93744 1.89647 1.89664 1.89472 1.93447 1.91160 1.92548 1.89421 1.90039 1.89702 2.18885 2.24513 1.84918 1.96906 1.85543 1.91203 1.91983 1.89969 1.90687 1.86633 1.94228 1.94915 1.88358 1.91585 1.90519 3.02888 -1.20123 0.93275 -3.10489 0.02270 0.07865 -3.07694 3.12840 -0.00639 -0.05453 3.09387 2.00847 -0.09715 -2.15557 -1.08658 3.09099 1.03257 0.02622 2.07069 -2.00513 3.13820 -1.10051 1.10685 3.13453 -0.01417 0.02151 -3.12718 3.09950 -0.02823 1.02478 -2.10295 -1.11731 2.03814 1.23048 -2.96556 -0.87468 -3.10571 -1.01856 1.07232 -0.98403 1.10312 -3.08919 0.91486 3.00439 -1.19140 -1.02434 1.06518 -3.13061 3.13138 -1.06228 1.02511 -1.09624 3.09572 1.02110 0.97216 -1.11907 3.08950 3.06082 0.96959 -1.10503 0.00001 -0.00017 -0.00001 -0.00005 -0.00021 0.00012 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00011 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00006 -0.00012 -0.00042 0.00037 -0.00016 -0.00003 -0.00024 -0.00004 -0.00009 0.00006 0.00004 -0.00009 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00012 0.00003 -0.00014 -0.00012 -0.00008 0.00009 -0.00006 0.00041 -0.00036 -0.00003 -0.00034 0.00037 0.00003 0.00014 0.00013 0.00001 -0.00020 -0.00011 0.00036 -0.00044 0.00008 0.00014 -0.00021 -0.00006 0.00005 0.00011 -0.00003 -0.00008 -0.00009 0.00018 -0.00008 0.00014 -0.00006 -0.00009 0.00011 -0.00002 -0.00009 0.00017 0.00008 -0.00014 0.00002 -0.00003 0.00005 -0.00021 0.00017 -0.00007 -0.00009 0.00014 -0.00533 -0.00551 -0.00536 0.00000 0.00000 -0.00003 -0.00003 0.00030 -0.00019 0.00035 -0.00014 -0.00018 -0.00007 -0.00017 -0.00023 -0.00011 -0.00021 -0.00031 -0.00022 -0.00015 -0.00005 0.00004 0.00011 -0.00018 0.00032 -0.00042 0.00009 0.00018 0.00018 0.00000 0.00000 0.00026 0.00025 0.00190 0.00192 0.00170 0.00202 0.00204 0.00182 0.00171 0.00173 0.00151 -0.00252 -0.00273 -0.00275 -0.00251 -0.00271 -0.00274 -0.00232 -0.00253 -0.00255 -0.00021 0.00006 -0.00002 -0.00015 0.00011 0.00003 -0.00027 0.00000 -0.00008 0.00004 -0.00019 -0.00005 0.00000 -0.00014 0.00006 0.00009 0.00003 0.00014 0.00002 0.00018 -0.00014 -0.00006 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00015 -0.00004 0.00007 0.00004 0.00000 0.00014 0.00004 -0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00005 0.00004 -0.00006 0.00002 0.00006 0.00004 0.00011 -0.00008 -0.00007 -0.00007 0.00008 -0.00010 0.00011 -0.00007 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00035 -0.00010 -0.00004 -0.00014 0.00005 -0.00014 0.00017 -0.00015 -0.00005 0.00014 0.00002 -0.00011 -0.00219 -0.00201 -0.00229 -0.00018 -0.00012 0.00000 0.00006 -0.00010 0.00010 -0.00027 -0.00008 -0.00142 -0.00139 -0.00115 -0.00122 -0.00119 -0.00095 -0.00004 -0.00005 -0.00001 0.00031 0.00031 0.00035 0.00017 -0.00003 -0.00017 -0.00037 0.00015 0.00009 0.00021 0.00015 0.00014 0.00009 -0.00025 -0.00029 -0.00028 -0.00030 -0.00033 -0.00032 -0.00027 -0.00031 -0.00030 0.00043 0.00033 0.00038 0.00046 0.00037 0.00041 0.00042 0.00032 0.00037 0.00020 0.00021 0.00026 0.00021 0.00022 0.00026 -0.00002 -0.00001 0.00004 0.00001 -0.00012 -0.00010 -0.00011 -0.00056 0.00043 -0.00007 0.00000 -0.00010 -0.00002 0.00009 -0.00009 -0.00003 -0.00006 0.00003 0.00001 0.00001 0.00002 -0.00005 0.00027 -0.00001 -0.00007 -0.00009 -0.00009 0.00023 -0.00002 0.00036 -0.00034 -0.00006 -0.00031 0.00038 0.00000 0.00009 0.00014 0.00004 -0.00022 -0.00005 0.00040 -0.00051 0.00011 0.00020 -0.00017 0.00004 -0.00003 0.00004 -0.00010 0.00000 -0.00019 0.00029 -0.00015 0.00007 -0.00003 -0.00009 0.00011 -0.00002 0.00026 0.00007 0.00005 -0.00028 0.00006 -0.00017 0.00022 -0.00037 0.00013 0.00007 -0.00007 0.00003 -0.00753 -0.00752 -0.00765 -0.00017 -0.00012 -0.00003 0.00002 0.00020 -0.00010 0.00008 -0.00022 -0.00160 -0.00145 -0.00132 -0.00145 -0.00130 -0.00117 -0.00035 -0.00027 -0.00016 0.00026 0.00034 0.00045 -0.00001 0.00030 -0.00059 -0.00029 0.00033 0.00027 0.00021 0.00015 0.00040 0.00034 0.00164 0.00163 0.00143 0.00172 0.00171 0.00150 0.00143 0.00142 0.00121 -0.00209 -0.00239 -0.00237 -0.00204 -0.00235 -0.00233 -0.00190 -0.00221 -0.00219 -0.00001 0.00027 0.00024 0.00005 0.00033 0.00030 -0.00028 -0.00001 -0.00004 2.37040 2.37758 2.77791 1.86967 2.64637 2.71054 2.77241 2.79714 2.61800 1.92355 2.93915 2.92410 2.92712 2.08866 2.08510 2.08559 2.08500 2.08504 2.08878 2.89847 2.08622 2.08912 2.09953 2.09256 1.91205 1.95546 2.17471 2.15221 1.98857 2.17411 2.12013 1.76074 1.96167 1.95804 1.92016 1.90994 1.94454 2.21325 2.19946 1.87038 1.92816 1.90967 1.93748 1.89644 1.89668 1.89462 1.93447 1.91141 1.92576 1.89407 1.90047 1.89699 2.18876 2.24525 1.84915 1.96932 1.85550 1.91208 1.91955 1.89975 1.90670 1.86655 1.94191 1.94927 1.88364 1.91577 1.90522 3.02135 -1.20875 0.92510 -3.10507 0.02258 0.07862 -3.07692 3.12860 -0.00648 -0.05445 3.09365 2.00686 -0.09860 -2.15689 -1.08804 3.08968 1.03140 0.02587 2.07042 -2.00529 3.13846 -1.10017 1.10731 3.13451 -0.01387 0.02092 -3.12747 3.09983 -0.02796 1.02499 -2.10280 -1.11692 2.03848 1.23212 -2.96392 -0.87325 -3.10399 -1.01685 1.07382 -0.98260 1.10454 -3.08797 0.91277 3.00199 -1.19377 -1.02638 1.06284 -3.13293 3.12948 -1.06449 1.02293 -1.09625 3.09599 1.02134 0.97221 -1.11874 3.08980 3.06053 0.96959 -1.10507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000033 0.008483 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.283331e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 7 10 12 24 7 10 11 6 10 13 7 8 9 14 15 16 17 18 19 12 20 21 22 23 1.2544 1.2582 1.4701 0.9894 1.4007 1.4341 1.4671 1.4802 1.3854 1.0179 1.5553 1.5474 1.549 1.1053 1.1034 1.1036 1.1033 1.1033 1.1054 1.5337 1.104 1.1056 1.1111 1.1074 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 7 7 10 6 6 10 5 5 5 7 7 8 1 1 4 6 6 6 14 14 15 6 6 6 17 17 18 2 2 4 4 4 4 12 12 20 3 3 3 11 11 22 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 24 24 24 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 10 13 13 13 6 6 13 13 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 22 23 1 6 1 6 2 5 2 5 12 20 21 12 20 21 7 8 9 7 8 9 2 4 2 4 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 22 23 3 22 23 3 22 173.5421 -68.8255 53.4428 -177.8972 1.3007 4.5064 -176.2957 179.2442 -0.3659 -3.1244 177.2656 115.0766 -5.5663 -123.5051 -62.2566 177.1005 59.1617 1.5022 118.642 -114.8855 179.8057 -63.0545 63.4179 179.5951 -0.8118 1.2324 -179.1745 177.588 -1.6175 58.7156 -120.4899 -64.0174 116.7771 70.5012 -169.9139 -50.1155 -177.9441 -58.3592 61.4392 -56.3807 63.2043 -176.9973 52.4179 172.1386 -68.2623 -58.6903 61.0305 -179.3705 179.4148 -60.8644 58.7346 -62.8101 177.3716 58.5047 55.7006 -64.1178 177.0153 175.3719 55.5535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603594 0.000000 3.114616 4.459121 0.000000 2.334022 2.337680 2.839168 0.000000 3.471461 2.332122 4.597226 2.228729 0.000000 2.437089 3.547136 4.359881 2.364639 1.446752 0.000000 1.224689 3.461381 3.142980 1.378303 2.283476 1.530619 0.000000 3.047018 4.517903 5.620574 3.429226 2.450957 1.522904 2.510024 0.000000 3.051299 4.516938 4.561416 3.421111 2.451266 1.522958 2.509672 2.532541 0.000000 3.461296 1.224117 3.861254 1.380559 1.395824 2.373392 2.276853 3.436488 3.434019 0.000000 2.960490 2.941266 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-0.13241 -0.03950 0.00371 -0.06543 -0.06225 0.04592 -0.09004 -0.16223 -0.21622 -0.07726 -0.11341 -0.05130 0.24689 -0.25765 0.16970 0.08111 -0.00764 0.07746 -0.01578 -0.01316 -0.05713 -0.00127 -0.03469 -0.00050 -0.00874 0.00716 -0.01209 -0.03916 0.00672 0.00532 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85918 0.97494 0.83894 1.29539 1.06692 1.03618 0.41921 0.21496 0.34760 1.13244 0.85926 0.96994 0.83195 1.23418 1.08353 1.09543 0.39003 0.25018 0.39052 1.13230 0.85952 0.94400 0.90489 1.21351 1.10261 1.14732 0.43921 0.33669 0.34636 1.15910 0.83102 0.82905 0.65807 1.00097 1.00265 1.13365 0.10559 0.04759 0.38317 1.15907 0.83119 0.81387 0.73057 0.98073 0.97869 1.18346 0.17494 0.12550 0.45099 1.17431 0.81394 0.73982 0.46070 0.90696 0.78069 0.90319 0.03594 -0.04355 0.03526 1.17445 0.81398 0.79042 0.22719 0.88725 0.86700 0.77055 0.06123 0.07700 0.15365 1.17421 0.81425 0.72787 0.68559 0.88673 0.94476 0.89802 0.16463 0.23853 0.16503 1.17421 0.81425 0.72781 0.68508 0.92886 0.92772 0.87319 0.21793 0.20134 0.14468 1.17438 0.81440 0.79174 0.08675 0.86321 0.87849 0.80356 0.14965 0.10785 0.16541 1.17423 0.81425 0.73703 0.61876 0.76525 0.99282 0.91856 0.04314 0.18361 0.12529 1.17434 0.81427 0.74938 0.58278 0.92660 0.78748 0.90618 0.15789 0.07587 0.14650 0.49003 0.19335 0.51359 0.26833 0.51013 0.24535 0.51260 0.25430 0.51207 0.24978 0.51016 0.24617 0.51368 0.27161 0.50988 0.23315 0.51103 0.24731 0.52220 0.27474 0.52120 0.25775 0.49970 0.14798 -0.4302 0.3101 -1.4144 1.5105 -51.5569 -88.5407 -66.2244 -4.5769 -0.7759 4.0398 17.2171 -19.7667 2.5496 -4.5769 -0.7759 4.0398 34.0042 -9.6309 -0.0338 -13.5218 -1.5030 -15.1168 12.8894 -0.5953 -7.4463 10.1067 -1312.9551 -814.3948 -323.5397 -57.1629 -39.7633 -38.8273 11.4072 -18.6742 2.7784 -343.9787 -263.5546 -163.7161 14.8631 -1.8865 -20.7736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712437 0.000000 3.816749 4.033712 0.000000 2.374798 2.393957 2.910920 0.000000 3.564664 2.383152 4.513278 2.251259 0.000000 2.507668 3.624564 4.557075 2.380385 1.480180 0.000000 1.254357 3.553824 3.526205 1.400699 2.340743 1.555279 0.000000 3.095293 4.643976 5.953906 3.481461 2.516024 1.547415 2.541820 0.000000 3.123288 4.609181 4.731657 3.443401 2.514226 1.548976 2.534190 2.558182 0.000000 3.561118 1.258226 3.669599 1.434126 1.385441 2.403047 2.350816 3.509080 3.477226 0.000000 2.992733 2.976759 2.413811 1.467133 3.661810 3.807647 2.539126 4.824680 4.744010 2.553726 0.000000 4.065960 3.221092 1.470060 2.499971 4.338502 4.677992 3.587775 5.946282 5.279295 3.159008 1.533660 0.000000 4.534098 2.704689 5.317205 3.223224 1.017906 2.222057 3.335392 2.944739 2.944130 2.104117 4.579964 5.133647 0.000000 4.122083 5.130260 6.750266 4.357171 2.870129 2.193653 3.509205 1.105301 2.783070 4.097591 5.767111 6.786028 2.923986 0.000000 2.839354 5.515593 6.206982 3.964127 3.449854 2.178905 2.758492 1.103371 2.821288 4.317419 5.167145 6.337424 3.976143 1.794297 0.000000 3.394253 4.445276 6.211339 3.452620 2.722239 2.199300 2.807999 1.103637 3.521586 3.445124 4.675668 5.944617 3.151538 1.794624 1.791816 0.000000 3.404201 4.391571 4.008886 3.372127 2.732960 2.198295 2.773068 3.520194 1.103332 3.393165 4.512167 4.730291 3.176176 3.800028 3.827122 4.370114 0.000000 2.895266 5.500689 5.045751 3.952966 3.452128 2.181553 2.772454 2.803959 1.103346 4.305665 5.118747 5.730379 3.971859 3.124744 2.616790 3.825963 1.791225 0.000000 4.152228 5.071454 5.686017 4.314209 2.847635 2.193262 3.502984 2.799858 1.105362 4.048127 5.687214 6.191618 2.897198 2.568751 3.180599 3.801984 1.796837 1.794680 0.000000 2.525688 4.025665 2.623424 2.069030 4.302715 4.074777 2.576072 4.956546 4.915927 3.416786 1.103983 2.174618 5.289313 5.987063 5.061707 4.856504 4.757065 5.051947 5.947572 0.000000 3.756635 2.963791 3.373887 2.111948 4.068447 4.410223 3.266449 5.220212 5.550674 2.851781 1.105556 2.160943 4.900552 6.149559 5.639526 4.839974 5.416112 5.980887 6.418643 1.801676 0.000000 4.789526 4.078468 2.140407 3.431945 5.388049 5.698507 4.490878 6.887882 6.333566 4.153718 2.152961 1.111069 6.185703 7.778140 7.219106 6.804808 5.792178 6.710864 7.274601 2.512522 2.438373 0.000000 4.740102 2.553471 2.142439 2.752969 4.122618 4.795782 4.004299 6.104328 5.412464 2.870718 2.174240 1.107384 4.751421 6.823825 6.664323 6.074961 4.817709 6.047508 6.188576 3.089706 2.516546 1.807870 0.000000 4.754824 4.494353 0.989446 3.774675 5.147452 5.309828 4.425958 6.770137 5.321378 4.312912 3.285254 2.028063 5.846160 7.494118 7.061796 7.070930 4.459736 5.679879 6.198036 3.565948 4.143253 2.470391 2.381103 0.000000 1.3886328 0.7231554 0.6045934 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 4656 NPrTT= 23724 LenC2= 4442 LenP2D= 15552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.034747018343 -607.850842099913 0.183904918430 -608.278528701655 -0.427686601741 -608.357010081474 -0.078481379820 -608.382803114184 -0.025793032710 -608.388332052792 -0.005528938608 -608.388518752439 -0.000186699647 -608.388537276821 -0.000018524382 -608.388542166917 -0.000004890095 -608.388537173951 0.000004992965 -608.388537277395 -0.000000103443 -608.388537386743 -0.000000109349 -608.388537499993 -0.000000113249 -608.388537522590 -0.000000022597 -608.388537523102 -0.000000000513 -608.388537523128 -0.000000000025 -608.388537523136 -0.000000000009 -608.388537523 17 6.064926054669e+02 -2.969750132213e+03 9.818603937098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69244901e-01 1.21986589e-01 -5.56448419e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007675833 -0.039362963 0.016688266 0.029368896 0.043783628 -0.001401999 -0.017084195 -0.023808956 -0.001818617 0.011059238 -0.010437851 0.011881600 0.004876291 0.012246300 -0.001303701 -0.002292042 0.003237860 -0.001850412 -0.012704681 0.000136088 -0.007278518 -0.006346668 -0.004273401 0.009011732 -0.000805532 -0.008489060 -0.008393628 -0.040856831 0.001303157 -0.013903816 0.004475353 -0.001649199 -0.001811249 0.008335863 0.012086841 0.003253882 0.002323498 0.003720187 -0.000276655 -0.005218222 0.002476841 -0.003660354 -0.000327014 -0.005519983 -0.000220020 0.002203490 0.003087098 0.004031743 0.004527131 0.001140556 -0.002547630 -0.001022857 -0.004880205 0.002313911 -0.006151228 0.003143440 -0.001167809 0.000107237 -0.004790031 0.002851179 0.001104620 0.005563495 0.001514362 0.010341579 0.006314532 0.008429170 0.000304580 0.014205096 -0.001203382 0.006105661 -0.009233470 -0.013138055 0.043783628 0.011623780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.403693965853 -608.403717676583 -0.000023710730 -608.403717606608 0.000000069975 -608.403717884113 -0.000000277505 -608.403717987503 -0.000000103391 -608.403717992461 -0.000000004958 -608.403717992701 -0.000000000240 -608.403717992743 -0.000000000042 -608.403717992739 0.000000000005 -608.403717993 9 6.056212717868e+02 -2.941198659991e+03 9.681436097797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.762302 -18.753457 -18.746787 -14.052273 -14.034747 -10.037563 -10.013244 -9.976293 -9.949994 -9.943130 -9.903994 -9.902928 -0.985757 -0.957082 -0.928887 -0.896559 -0.841849 -0.727212 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3.230504 2.268849 1.850678 2.347023 2.168090 2.045790 2.432204 2.337523 2.349008 2.642526 2.619856 2.757962 2.718693 2.599284 2.777426 2.791882 2.735070 2.871179 3.184632 3.058746 2.961002 3.092503 3.026892 2.858808 2.923092 2.704073 2.546654 2.597142 2.631688 2.620667 2.593127 2.884450 2.687242 3.034035 2.771530 2.601662 3.185037 3.695223 4.009018 4.690593 5.100373 5.180374 57.398028 57.406632 57.406473 57.406607 57.382777 57.398146 57.378678 80.072780 80.076008 105.853631 105.844733 105.842247 6.056212717868D+02 PT1254.900S 2017-06-28T03:41:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.185805 -0.237467 -0.426413 -0.150852 -0.429005 0.192738 0.177287 -0.699629 -0.695082 0.164564 -0.372937 -0.321302 0.316620 0.218078 0.244515 0.233101 0.238146 0.243678 0.214715 0.256972 0.241651 0.203062 0.221050 0.352317 0.00000 -10.03756 -10.01324 -9.97629 -9.94999 -9.94313 -9.90399 -9.90293 -0.98576 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22.43233 22.48867 22.57664 22.59946 22.61590 22.63167 31.45783 31.52374 41.46754 41.54981 41.55612 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 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 -18.76230 -18.75346 -18.74679 -14.05227 -14.03475 -10.03756 -10.01324 -9.97629 -9.94999 -9.94313 -9.90399 -9.90293 -0.98576 -0.95708 -0.92889 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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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85915 0.97701 0.85059 1.28687 1.04548 1.04256 0.44062 0.23991 0.34847 1.13251 0.85919 0.97297 0.85229 1.19237 1.08355 1.10729 0.37394 0.28930 0.40105 1.13237 0.85950 0.94501 0.91797 1.23054 1.15723 1.04541 0.47052 0.42715 0.26932 1.15921 0.83101 0.82816 0.69121 0.98466 0.99069 1.11347 0.10812 0.10974 0.37431 1.15910 0.83119 0.81570 0.73711 0.97582 0.99247 1.15949 0.15593 0.16704 0.42704 1.17441 0.81396 0.73690 0.49864 0.89322 0.76691 0.88642 0.03388 -0.02986 0.04142 1.17454 0.81402 0.79013 0.24719 0.86960 0.84290 0.77000 0.07764 0.08163 0.14319 1.17425 0.81429 0.72638 0.69914 0.87422 0.94225 0.89331 0.15698 0.23646 0.16571 1.17425 0.81428 0.72669 0.69822 0.92505 0.91254 0.87142 0.21431 0.18455 0.15383 1.17448 0.81441 0.79296 0.11926 0.85678 0.84963 0.79257 0.11376 0.10792 0.16841 1.17428 0.81425 0.73661 0.62135 0.75864 0.98467 0.90999 0.03884 0.18936 0.12055 1.17441 0.81429 0.74483 0.61642 0.91915 0.83197 0.83292 0.15756 0.12034 0.10627 0.48826 0.19162 0.50982 0.27551 0.50624 0.24599 0.50906 0.25868 0.50857 0.25134 0.50651 0.24849 0.50982 0.27803 0.50506 0.23301 0.50966 0.26230 0.51416 0.28785 0.51130 0.24371 0.48978 0.15935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.223184 -0.264466 -0.455022 -0.190580 -0.420897 0.184078 0.189164 -0.682988 -0.675137 0.209833 -0.348535 -0.318146 0.320129 0.214667 0.247767 0.232260 0.240083 0.245001 0.212149 0.261924 0.228033 0.197993 0.244999 0.350877 0.00000 -4.14440997e-01 3.75640228e-01 -5.87927220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0534 0.9548 -1.4944 2.0626 -52.9218 -87.4571 -66.9659 -3.9429 0.6579 3.9503 16.1931 -18.3422 2.1490 -3.9429 0.6579 3.9503 28.5210 3.8280 -4.4214 -18.1381 5.3482 -14.7928 14.5913 5.1543 -4.5314 5.4783 -1416.2582 -744.3309 -358.8816 -53.3931 -19.3318 -67.2096 36.2291 -7.2247 33.4942 -376.8086 -271.6682 -172.2138 9.4994 22.8389 -31.5333 0 -608.403718 7.143E-9 7.184E-5 12.0391969,-13.6369541,1.5977572,-2.9314519,0.4891637,2.9369528 C01 [X(C7H12N2O3)] -0.414441 0.3756402 -0.5879272 @ -0.000066263 -0.000020972 -0.000018732 -0.000104692 -0.000136109 0.000008514 0.000092390 0.000005534 -0.000025555 -0.000161228 -0.000263872 0.000112026 0.000042822 0.000021249 -0.000030972 -0.000083984 -0.000020694 0.000050666 0.000269810 0.000173547 -0.000013555 0.000029238 0.000033037 -0.000082682 -0.000013095 0.000035784 0.000014988 0.000094236 0.000241604 -0.000044264 -0.000048693 0.000084516 -0.000010083 0.000043738 -0.000004730 -0.000026427 -0.000030561 -0.000028082 0.000008992 0.000001002 -0.000015728 0.000018898 0.000002842 -0.000002943 0.000017691 -0.000007127 0.000005033 0.000008316 0.000000202 -0.000011379 -0.000000592 0.000013664 -0.000008786 0.000002900 0.000004247 -0.000026199 0.000002332 0.000010570 0.000013751 0.000006382 -0.000009365 -0.000020311 -0.000004581 -0.000026165 -0.000019685 -0.000016553 0.000006498 -0.000031554 0.000004896 -0.000060086 -0.000003011 0.000017393 160.0865 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000099605 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23365.inp" -scrdir="/scratch/" chk=000099605-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 000099605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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| 0.000300 0.000088 0.032582 0.011820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.205423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.0300736167 144 336 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712437 0.000000 3.816749 4.033712 0.000000 2.374798 2.393957 2.910920 0.000000 3.564664 2.383152 4.513278 2.251260 0.000000 2.507667 3.624564 4.557075 2.380386 1.480179 0.000000 1.254356 3.553824 3.526205 1.400699 2.340744 1.555280 0.000000 3.095293 4.643976 5.953906 3.481462 2.516024 1.547416 2.541821 0.000000 3.123287 4.609181 4.731657 3.443401 2.514226 1.548976 2.534189 2.558182 0.000000 3.561117 1.258226 3.669598 1.434126 1.385441 2.403047 2.350816 3.509080 3.477226 0.000000 2.992733 2.976759 2.413812 1.467133 3.661811 3.807648 2.539126 4.824681 4.744010 2.553726 0.000000 4.065960 3.221091 1.470061 2.499971 4.338502 4.677992 3.587775 5.946282 5.279295 3.159008 1.533659 0.000000 4.534097 2.704689 5.317205 3.223223 1.017905 2.222057 3.335391 2.944738 2.944130 2.104116 4.579964 5.133646 0.000000 4.122083 5.130260 6.750266 4.357171 2.870129 2.193653 3.509205 1.105300 2.783070 4.097591 5.767111 6.786028 2.923986 0.000000 2.839353 5.515594 6.206982 3.964127 3.449854 2.178905 2.758492 1.103371 2.821288 4.317419 5.167145 6.337424 3.976143 1.794298 0.000000 3.394253 4.445276 6.211339 3.452620 2.722239 2.199300 2.807999 1.103636 3.521586 3.445124 4.675668 5.944617 3.151538 1.794624 1.791816 0.000000 3.404201 4.391571 4.008886 3.372127 2.732960 2.198296 2.773068 3.520195 1.103333 3.393166 4.512168 4.730291 3.176176 3.800028 3.827123 4.370114 0.000000 2.895266 5.500689 5.045751 3.952967 3.452128 2.181553 2.772453 2.803959 1.103345 4.305665 5.118748 5.730379 3.971859 3.124744 2.616790 3.825963 1.791225 0.000000 4.152228 5.071454 5.686017 4.314210 2.847635 2.193262 3.502984 2.799858 1.105363 4.048127 5.687215 6.191618 2.897198 2.568751 3.180600 3.801984 1.796837 1.794680 0.000000 2.525687 4.025665 2.623425 2.069030 4.302715 4.074777 2.576072 4.956546 4.915927 3.416785 1.103983 2.174618 5.289312 5.987063 5.061706 4.856503 4.757065 5.051947 5.947572 0.000000 3.756635 2.963791 3.373888 2.111948 4.068448 4.410223 3.266449 5.220211 5.550674 2.851780 1.105556 2.160944 4.900551 6.149558 5.639525 4.839973 5.416113 5.980887 6.418643 1.801676 0.000000 4.789525 4.078468 2.140406 3.431944 5.388049 5.698507 4.490878 6.887882 6.333565 4.153718 2.152961 1.111069 6.185702 7.778140 7.219106 6.804807 5.792178 6.710864 7.274601 2.512522 2.438373 0.000000 4.740102 2.553471 2.142438 2.752969 4.122618 4.795783 4.004300 6.104328 5.412464 2.870718 2.174240 1.107384 4.751421 6.823825 6.664323 6.074961 4.817709 6.047508 6.188577 3.089706 2.516547 1.807870 0.000000 4.754824 4.494352 0.989446 3.774675 5.147452 5.309828 4.425958 6.770137 5.321378 4.312912 3.285254 2.028063 5.846160 7.494118 7.061796 7.070929 4.459736 5.679878 6.198036 3.565949 4.143253 2.470391 2.381102 0.000000 C7H12N2O3 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 0 160.0865 AuxInfo=1/0/N:8,9,11,12,7,10,6,5,4,3,1,2/E:(1,2)/CRV:5.3,6.3,11.1,12.1/rA:24O1O1ONNCC3CCC3CCHHHHHHHHHHHH/rB:;;;;s5;s1s4s6;s6;s6;s2s4s5;s4;s3s11;s5;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3886330 0.7231554 0.6045934 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= 4656 NPrTT= 23724 LenC2= 4442 LenP2D= 15552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -608.056302822026 -607.785297938650 0.271004883376 -608.277006645656 -0.491708707007 -608.381572327702 -0.104565682045 -608.397153758324 -0.015581430622 -608.403351181462 -0.006197423139 -608.403610275861 -0.000259094398 -608.403646758846 -0.000036482986 -608.403651405745 -0.000004646899 -608.403681461020 -0.000030055275 -608.403681052217 0.000000408803 -608.403681688509 -0.000000636292 -608.403681710758 -0.000000022249 -608.403681738079 -0.000000027321 -608.403681739192 -0.000000001113 -608.403681739202 -0.000000000010 -608.403681739234 -0.000000000032 -608.403681739230 0.000000000004 -608.403681739 18 6.056214785208e+02 -2.941199298117e+03 9.681440642401e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.41D+02 6.25D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 5.11D+01 1.61D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.58D-01 4.83D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.07D-04 9.13D-04. 43 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 8.10D-09 9.86D-06. 5 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 8.26D-13 9.70D-08. 2 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 2.72D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.818 -9.994 96.612 4.758 2.540 78.283 175.935 -35.570 199.341 10.686 13.232 121.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.200S 2017-06-28T03:44:57.000+02:00 -18.76229 -18.75344 -18.74678 -14.05227 -14.03473 -10.03755 -10.01322 -9.97628 -9.94999 -9.94313 -9.90399 -9.90294 -0.98575 -0.95707 -0.92888 -0.89655 -0.84184 -0.72721 -0.70163 -0.63882 -0.60778 -0.59877 -0.55004 -0.52765 -0.47334 -0.47017 -0.44036 -0.43203 -0.42096 -0.39177 -0.38328 -0.38279 -0.36799 -0.36656 -0.35308 -0.34858 -0.34340 -0.33586 -0.33342 -0.32027 -0.28468 -0.23799 -0.23635 -0.22500 -0.21919 -0.21440 -0.05262 0.00569 0.03528 0.05460 0.08279 0.09402 0.09721 0.10497 0.11206 0.12018 0.12692 0.13537 0.14101 0.15323 0.16158 0.16335 0.16449 0.17570 0.18417 0.18896 0.20271 0.20449 0.21309 0.23361 0.25500 0.25827 0.27073 0.27620 0.28920 0.30028 0.31875 0.32087 0.32888 0.34477 0.35976 0.37000 0.38945 0.39051 0.39846 0.41931 0.43423 0.45444 0.47952 0.49145 0.51206 0.54348 0.55370 0.59047 0.60335 0.63440 0.65169 0.66399 0.68862 0.72730 0.74446 0.77998 0.79273 0.80917 0.83621 0.84964 0.85362 0.86644 0.88729 0.90608 0.93939 0.94430 0.96414 1.00118 1.01347 1.05390 1.06698 1.08601 1.09603 1.11640 1.12441 1.14911 1.17024 1.18884 1.20097 1.25210 1.30996 1.43235 1.49914 1.62408 1.69384 1.71729 22.35840 22.43234 22.48867 22.57665 22.59946 22.61589 22.63167 31.45784 31.52375 41.46754 41.54982 41.55613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.223305 -0.264477 -0.455034 -0.190739 -0.420967 0.184081 0.189567 -0.682959 -0.675238 0.209939 -0.348638 -0.318125 0.320112 0.214641 0.247744 0.232246 0.240110 0.245019 0.212152 0.261945 0.228058 0.197994 0.245003 0.350872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.223305 -0.264477 -0.104161 -0.190739 -0.100855 0.184081 0.189567 0.011672 0.022043 0.209939 0.141364 0.124872 0.00000 3.55783537e-01 4.70869114e-01 5.57194734e-01 1.13818285e+02 -9.99428432e+00 9.66124276e+01 4.75823499e+00 2.54048398e+00 7.82833242e+01 -13.7047 -12.7668 -0.0011 -0.0008 -0.0005 3.9724 44.6655 46.8072 84.7685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9075 46.7006 84.7649 117.1601 175.8522 196.2822 201.1929 228.4623 239.0180 269.6140 282.2633 307.8451 320.4282 359.1850 436.8059 459.4217 476.1507 557.6256 603.3961 625.6907 688.1219 698.3051 733.4704 836.1734 862.1160 916.9913 936.3318 957.7225 988.2048 1003.1025 1026.1006 1047.0680 1127.4629 1168.0884 1173.3580 1202.2421 1204.4149 1243.7868 1265.7304 1315.8332 1355.3002 1366.2703 1374.4048 1379.9935 1398.4852 1402.9380 1446.4569 1456.6048 1463.0583 1476.0333 1480.8943 1483.5806 1653.4803 1707.8748 2954.4984 2987.9281 2990.4600 3015.3498 3029.0350 3087.0291 3087.6699 3091.9907 3102.3560 3107.2861 3577.6497 3607.3513 4.1230 4.7565 5.3557 5.1633 3.1260 1.0275 3.3509 1.2231 1.5287 1.7209 2.6304 2.6598 3.1069 5.6647 3.7318 1.1749 2.8222 3.4330 7.2038 3.5620 5.3849 8.3276 7.1969 2.7173 3.7197 2.3440 1.5038 1.8938 1.9291 1.3037 3.4702 2.3428 1.9412 2.9715 4.0408 2.1374 1.3063 1.5041 2.4263 1.5374 1.8722 1.6949 1.1959 2.0779 1.4111 1.4304 1.1265 1.0459 1.0496 1.0658 1.0823 1.0678 10.4437 9.8054 1.0600 1.0350 1.0353 1.0644 1.0989 1.1006 1.1027 1.1000 1.1010 1.1005 1.0666 1.0799 0.0047 0.0061 0.0227 0.0418 0.0570 0.0233 0.0799 0.0376 0.0515 0.0737 0.1235 0.1485 0.1880 0.4306 0.4195 0.1461 0.3770 0.6289 1.5453 0.8216 1.5023 2.3925 2.2812 1.1194 1.6289 1.1613 0.7768 1.0235 1.1099 0.7729 2.1527 1.5133 1.4539 2.3888 3.2778 1.8202 1.1165 1.3710 2.2902 1.5684 2.0262 1.8641 1.3309 2.3314 1.6260 1.6588 1.3886 1.3075 1.3238 1.3681 1.3984 1.3847 16.8229 16.8510 5.4515 5.4442 5.4551 5.7021 5.9407 6.1794 6.1941 6.1962 6.2433 6.2607 8.0437 8.2796 6.2250 0.3190 2.0234 2.5792 23.2731 0.0227 6.6471 6.8245 75.7924 64.2739 4.8191 0.3757 4.7055 28.7300 0.2735 158.0391 3.6143 12.1213 11.2236 1.5235 12.7264 8.3691 14.3036 26.5925 10.9508 4.8506 2.2869 10.8026 23.1015 0.5233 47.2299 19.4522 31.8381 12.8516 14.6588 6.3969 49.1662 21.6976 60.8135 100.8636 45.6084 32.5819 19.8139 103.4100 57.3500 7.8723 46.0131 5.3198 3.0720 7.2097 15.9519 22.6682 605.0198 146.2513 70.0300 15.9107 25.5972 21.8774 39.8424 7.5656 3.6264 33.5202 9.8271 21.3807 4.4633 44.3199 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.04 -0.12 0.00 0.04 -0.06 0.26 -0.05 0.07 -0.02 0.04 -0.08 -0.01 0.02 -0.06 -0.05 -0.01 0.01 -0.03 0.03 -0.08 0.06 -0.09 0.15 -0.24 -0.01 0.06 0.00 0.03 -0.06 -0.04 0.04 0.01 0.06 -0.06 0.12 -0.01 0.00 -0.03 0.05 -0.16 0.26 0.01 -0.11 0.17 0.20 -0.06 0.13 -0.33 0.02 -0.05 -0.25 -0.02 0.11 -0.29 -0.03 0.16 -0.04 0.06 -0.07 -0.14 0.09 0.08 0.03 -0.13 0.23 0.03 -0.07 0.14 0.29 -0.15 0.11 0.09 0.00 -0.13 -0.09 -0.10 0.07 0.06 0.33 0.16 0.01 -0.06 -0.05 -0.06 -0.05 0.06 -0.01 -0.01 0.00 0.04 -0.02 -0.07 0.03 0.09 0.05 -0.03 -0.08 -0.02 -0.06 -0.07 0.03 0.02 -0.13 -0.04 -0.01 0.04 -0.08 -0.10 -0.05 0.11 -0.01 0.09 0.11 0.07 0.12 -0.02 0.05 0.15 0.07 -0.06 -0.16 -0.06 0.02 -0.06 -0.08 -0.07 -0.07 0.04 0.04 -0.18 0.12 0.03 -0.27 -0.15 0.02 -0.16 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