Gaussian 09 GINC-KIMIK2019 CBGUSER 000290096 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3979.inp" -scrdir="/scratch/" chk=000290096.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 5 6 6 7 8 8 8 9 11 11 11 6 10 7 9 10 6 7 9 12 8 13 10 14 15 16 11 17 18 19 1.4786 1.3746 1.1943 1.2058 1.1937 1.5463 1.5168 1.536 1.1221 1.5112 1.1174 1.5564 1.0973 1.1029 1.0976 1.4903 1.1054 1.0998 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 7 7 9 1 1 1 5 5 8 2 2 5 6 6 6 14 14 15 3 3 5 1 1 4 9 9 9 17 17 18 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 12 9 12 12 5 8 13 8 13 13 5 10 10 14 15 16 15 16 16 5 11 11 4 7 7 17 18 19 18 19 19 112.8568 105.7085 112.4861 110.3747 112.9022 108.178 107.1451 106.5408 106.201 103.5657 114.561 112.078 112.8682 127.6325 125.8819 106.4841 112.9298 110.4197 111.687 105.9933 108.2812 107.2128 120.4824 124.2374 115.2658 121.1266 108.3462 130.5267 112.872 111.8325 111.3208 106.6168 107.216 106.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 7 7 12 12 1 1 1 5 5 5 13 13 13 2 2 5 5 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 5 8 13 4 7 1 8 13 1 8 13 1 8 13 2 10 2 10 2 10 3 11 3 11 3 11 14 15 16 14 15 16 14 15 16 1 4 1 4 17 18 19 17 18 19 0.3757 122.9114 -117.9842 -179.0104 1.2262 -1.8304 -118.9426 110.7829 -125.468 117.4198 -12.8548 114.9233 -2.1889 -132.4634 -177.9465 2.4901 -54.5717 125.8649 63.8234 -115.74 1.0487 -177.6271 -118.487 62.8372 122.517 -56.1588 -65.2788 53.1922 172.3929 52.0276 170.4985 -70.3008 -178.0864 -59.6154 59.5853 178.0673 -1.6662 -2.3595 177.907 138.3263 -101.4515 17.6973 -43.054 77.1681 -163.6831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3258 LenP2D= 11787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00114 0.00436 0.00586 0.00679 0.02305 0.02887 0.03073 0.03847 0.04432 0.04918 0.05181 0.05653 0.05878 0.06625 0.07099 0.07516 0.08319 0.13100 0.15318 0.15924 0.16018 0.16066 0.16127 0.16460 0.16662 0.19027 0.23494 0.24767 0.25188 0.25274 0.25832 0.27440 0.28012 0.29196 0.30303 0.31443 0.31554 0.32031 0.33007 0.33192 0.33391 0.33483 0.33789 0.33994 0.34187 0.35325 0.50118 0.83800 1.04166 1.09570 RFO step: Lambda=-1.97117641D-08. 1 2 3 0.00147204 0.00000121 0.00000000 0.00000206 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.87287 2.63617 2.35466 2.37022 2.34022 2.92136 2.90684 2.94931 2.09323 2.88335 2.08430 2.92691 2.08741 2.08346 2.08890 2.85730 2.09176 2.09262 2.07883 1.95664 1.83668 1.99016 1.95372 1.94389 1.86857 1.86832 1.86043 1.88102 1.83269 2.01333 1.91627 1.94863 2.23005 2.17095 1.88216 1.94621 1.92451 1.91576 1.89113 1.89756 1.88741 2.10484 2.16278 2.01548 2.17286 1.88741 2.22286 1.91967 1.92018 1.92735 1.86111 1.92697 1.90746 0.05188 2.22283 -1.98090 3.11917 -0.03345 -0.04700 -2.13415 1.92920 -2.18233 2.01370 -0.20613 1.97663 -0.11052 -2.33035 -3.11946 0.02880 -0.95454 2.19373 1.08239 -2.05253 0.19949 -2.95527 -1.87590 1.25253 2.37020 -0.78456 -1.12368 0.97802 3.05559 0.95211 3.05380 -1.15181 -3.12766 -1.02596 1.05161 -3.13340 -0.00324 0.00180 3.13196 2.23558 -2.00252 0.10448 -0.89236 1.15273 -3.02345 0.00005 -0.00006 -0.00005 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00011 -0.00012 0.00005 0.00003 -0.00011 0.00016 -0.00006 0.00004 -0.00004 0.00001 0.00023 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00001 0.00002 -0.00003 0.00014 -0.00025 0.00009 -0.00001 -0.00008 0.00004 0.00014 -0.00008 -0.00002 0.00014 -0.00001 -0.00013 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00013 0.00006 -0.00019 -0.00015 0.00002 0.00004 -0.00001 0.00002 0.00008 0.00169 0.00180 0.00176 -0.00050 -0.00065 -0.00196 -0.00194 -0.00196 -0.00216 -0.00213 -0.00215 -0.00227 -0.00225 -0.00226 0.00146 0.00162 0.00158 0.00174 0.00161 0.00177 -0.00004 -0.00009 -0.00017 -0.00022 0.00000 -0.00005 0.00042 0.00045 0.00047 0.00044 0.00047 0.00049 0.00042 0.00046 0.00048 -0.00050 -0.00064 -0.00065 -0.00080 -0.00094 -0.00103 -0.00089 -0.00089 -0.00098 -0.00084 0.00007 -0.00009 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00011 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00006 0.00002 -0.00004 0.00002 -0.00003 -0.00003 0.00005 0.00005 0.00004 0.00001 0.00001 -0.00009 -0.00007 -0.00009 -0.00021 -0.00019 -0.00022 -0.00012 -0.00010 -0.00013 0.00011 0.00010 0.00015 0.00013 0.00019 0.00018 -0.00015 -0.00012 -0.00021 -0.00018 -0.00026 -0.00024 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00008 -0.00008 -0.00007 -0.00007 0.00012 0.00019 0.00015 0.00010 0.00017 0.00012 0.00028 -0.00021 -0.00012 0.00005 0.00005 -0.00012 0.00017 -0.00011 0.00004 -0.00005 0.00000 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00010 0.00025 -0.00025 0.00008 -0.00002 -0.00009 0.00004 0.00015 -0.00006 -0.00002 0.00011 0.00001 -0.00013 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00013 0.00008 -0.00022 -0.00009 0.00004 0.00000 0.00001 -0.00001 0.00006 0.00174 0.00185 0.00180 -0.00049 -0.00064 -0.00205 -0.00201 -0.00205 -0.00237 -0.00233 -0.00236 -0.00239 -0.00235 -0.00239 0.00158 0.00172 0.00173 0.00187 0.00180 0.00195 -0.00019 -0.00021 -0.00038 -0.00041 -0.00026 -0.00028 0.00043 0.00048 0.00048 0.00043 0.00047 0.00047 0.00044 0.00049 0.00049 -0.00058 -0.00073 -0.00072 -0.00087 -0.00081 -0.00084 -0.00074 -0.00079 -0.00081 -0.00072 2.87314 2.63596 2.35455 2.37028 2.34026 2.92125 2.90701 2.94920 2.09327 2.88331 2.08429 2.92712 2.08741 2.08345 2.08890 2.85729 2.09177 2.09262 2.07883 1.95658 1.83670 1.99016 1.95362 1.94414 1.86832 1.86840 1.86041 1.88093 1.83273 2.01347 1.91621 1.94861 2.23016 2.17097 1.88204 1.94618 1.92454 1.91571 1.89117 1.89757 1.88742 2.10482 2.16277 2.01551 2.17299 1.88749 2.22264 1.91957 1.92022 1.92735 1.86111 1.92697 1.90751 0.05362 2.22468 -1.97909 3.11867 -0.03409 -0.04905 -2.13616 1.92715 -2.18470 2.01138 -0.20849 1.97424 -0.11287 -2.33274 -3.11789 0.03052 -0.95281 2.19560 1.08419 -2.05058 0.19930 -2.95549 -1.87628 1.25212 2.36994 -0.78484 -1.12325 0.97849 3.05606 0.95253 3.05428 -1.15134 -3.12722 -1.02547 1.05210 -3.13398 -0.00397 0.00108 3.13109 2.23476 -2.00336 0.10374 -0.89315 1.15192 -3.02417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.005145 0.001472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094567e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 5 5 5 6 6 7 8 8 8 9 11 11 11 6 10 7 9 10 6 7 9 12 8 13 10 14 15 16 11 17 18 19 1.5203 1.395 1.246 1.2543 1.2384 1.5459 1.5382 1.5607 1.1077 1.5258 1.103 1.5489 1.1046 1.1025 1.1054 1.512 1.1069 1.1074 1.1001 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 6 6 6 7 7 9 1 1 1 5 5 8 2 2 5 6 6 6 14 14 15 3 3 5 1 1 4 9 9 9 17 17 18 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 12 9 12 12 5 8 13 8 13 13 5 10 10 14 15 16 15 16 16 5 11 11 4 7 7 17 18 19 18 19 19 112.1069 105.2341 114.0278 111.9397 111.3768 107.0612 107.0471 106.5949 107.7744 105.0056 115.355 109.7942 111.6484 127.7725 124.3864 107.8399 111.5095 110.2666 109.7648 108.3538 108.7224 108.1409 120.5985 123.9182 115.4787 124.4955 108.1407 127.3603 109.9888 110.0184 110.429 106.6336 110.4075 109.2891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 7 7 7 9 9 9 12 12 12 6 6 9 9 12 12 6 6 7 7 12 12 1 1 1 5 5 5 13 13 13 2 2 5 5 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 5 8 13 4 7 1 8 13 1 8 13 1 8 13 2 10 2 10 2 10 3 11 3 11 3 11 14 15 16 14 15 16 14 15 16 1 4 1 4 17 18 19 17 18 2.9723 127.3588 -113.497 178.7152 -1.9168 -2.6927 -122.2778 110.5352 -125.0383 115.3767 -11.8104 113.2527 -6.3323 -133.5194 -178.7322 1.6502 -54.6911 125.6912 62.0165 -117.6012 11.4297 -169.3246 -107.4813 71.7644 135.8026 -44.9518 -64.3823 56.0362 175.0723 54.5517 174.9701 -65.9937 -179.2018 -58.7833 60.2528 -179.5305 -0.1859 0.1033 179.4479 128.0891 -114.7358 5.9865 -51.1285 66.0466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.520402 0.000000 3.860023 4.109333 0.000000 2.238463 3.032765 5.302752 0.000000 2.424682 2.437075 2.385826 3.634147 0.000000 1.478581 3.609030 2.766707 3.502661 1.546302 0.000000 2.378737 1.194348 3.451540 2.502308 1.516777 2.441652 0.000000 2.390958 4.666450 3.842940 4.412554 2.572408 1.511175 3.556145 0.000000 3.589445 3.071178 1.205779 4.750463 1.535989 2.562630 2.544242 3.650733 0.000000 1.374568 2.455130 4.210644 1.193694 2.462214 2.377926 1.556351 3.410670 3.638302 0.000000 4.812495 3.069158 2.386829 5.527529 2.556231 3.916928 3.111241 4.891593 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3.055493 4.097174 3.007569 0.000000 2.756988 4.641363 4.722133 4.519184 2.839923 2.187276 3.603248 1.104609 4.175198 3.537040 5.161057 2.556493 3.111086 0.000000 2.667943 5.607972 4.647388 4.886870 3.536005 2.170032 4.397501 1.102519 4.574542 3.947465 5.878135 3.717031 2.525664 1.789602 0.000000 3.430146 5.291929 3.849842 5.568298 2.900545 2.165800 4.215542 1.105399 3.637665 4.413388 4.728922 2.759656 2.528793 1.796088 1.787839 0.000000 4.959029 2.447931 3.195443 5.212643 2.791108 4.285505 2.858735 5.305976 2.157705 4.366220 1.106909 2.899863 4.578333 5.413171 6.298392 5.330679 0.000000 5.361170 3.747768 3.128163 6.232583 2.905781 4.252844 3.733409 4.862440 2.158425 5.173801 1.107365 2.590483 4.521941 5.006050 5.912659 4.536390 1.775739 0.000000 5.739591 4.066490 2.598160 6.451340 3.538895 4.760251 4.137721 5.739657 2.158127 5.484275 1.100069 3.764380 4.677604 6.123742 6.665303 5.488571 1.812346 1.800340 0.000000 1.4381117 0.9627917 0.6857107 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3251 LenP2D= 11711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.409194576702 -571.482726083060 -0.073531506358 -571.592510460938 -0.109784377878 -570.874997745746 0.717512715192 -571.651580247063 -0.776582501317 -571.697357076630 -0.045776829566 -571.715983643807 -0.018626567178 -571.718433507075 -0.002449863268 -571.718633985587 -0.000200478511 -571.718648749945 -0.000014764358 -571.718649728121 -0.000000978176 -571.718657169929 -0.000007441807 -571.718657292973 -0.000000123044 -571.718657252978 0.000000039995 -571.718657330969 -0.000000077991 -571.718657339280 -0.000000008311 -571.718657339887 -0.000000000607 -571.718657339989 -0.000000000102 -571.718657339998 -0.000000000009 -571.718657340015 -0.000000000017 -571.718657340 20 5.699780675263e+02 -2.586405380887e+03 8.208347153598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44228426e+00 -1.25806369e+00 -7.87228485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007070972 -0.007148235 0.006339287 -0.019980016 0.070065436 -0.040675439 -0.015140942 -0.025416385 0.070574010 0.055762760 0.053060807 -0.008246848 0.002377143 -0.017316662 -0.004557159 -0.005686063 -0.003470740 0.007536551 0.026123140 -0.061000269 0.034948333 0.003089803 -0.013517977 0.002833484 0.007814037 0.020789876 -0.057811063 -0.042290372 -0.029704555 0.002814734 -0.014953824 0.018374521 -0.003978353 0.000886514 0.005521776 0.006360468 -0.003183431 -0.002116212 -0.011371606 -0.000037932 0.003825502 -0.005345642 -0.000356342 0.000303702 0.002356841 -0.005044620 -0.001673131 0.000189725 0.002724760 -0.002874652 -0.000962242 0.000528641 -0.004894519 -0.003703293 0.000295774 -0.002808284 0.002698210 0.070574010 0.023936904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.734451341528 -571.734603363390 -0.000152021862 -571.734603201311 0.000000162079 -571.734603757409 -0.000000556097 -571.734591092962 0.000012664447 -571.734590647306 0.000000445656 -571.734591272964 -0.000000625658 -571.734591330199 -0.000000057236 -571.734591361756 -0.000000031557 -571.734591365026 -0.000000003270 -571.734591365254 -0.000000000228 -571.734591365262 -0.000000000008 -571.734591365286 -0.000000000025 -571.734591365 13 5.692096474630e+02 -2.565169763423e+03 8.107105548547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.833794 -18.817648 -18.798300 -18.789894 -10.053591 -10.044640 -10.034457 -9.997051 -9.967102 -9.925090 -9.921188 -1.037443 -1.008944 -0.995529 -0.967932 -0.778799 -0.722477 -0.698511 -0.629641 -0.592490 -0.527812 -0.520678 -0.484213 -0.455764 -0.444844 -0.424770 -0.421838 -0.414340 -0.402210 -0.398590 -0.384611 -0.378380 -0.374740 -0.355266 -0.348408 -0.344046 -0.335840 -0.281062 -0.278225 -0.244851 -0.234559 -0.150468 -0.100863 -0.020594 0.012040 0.058028 0.064072 0.086962 0.092668 0.105109 0.120530 0.122548 0.132043 0.134900 0.149284 0.153091 0.171104 0.176769 0.196638 0.215375 0.215738 0.217425 0.230432 0.245961 0.255532 0.258011 0.272826 0.304167 0.315688 0.328985 0.336914 0.356780 0.379323 0.384240 0.401715 0.407622 0.426631 0.436701 0.445126 0.467512 0.482397 0.505631 0.510117 0.544035 0.587368 0.637975 0.670232 0.696630 0.718313 0.732892 0.755543 0.776568 0.797021 0.809691 0.832090 0.857983 0.877339 0.896518 0.907932 0.944303 0.972414 1.007672 1.038240 1.059482 1.085417 1.088890 1.118901 1.132634 1.225656 1.264345 1.352169 1.580577 1.628381 1.657523 1.703088 22.292262 22.425289 22.474828 22.497275 22.594089 22.599401 22.626642 41.462876 41.475428 41.496657 41.514730 29.115630 29.116457 29.116884 29.116827 15.955680 15.955124 15.957176 15.959175 15.953870 15.954183 15.956013 2.455958 2.718731 2.653388 2.749779 1.686271 1.538209 1.558169 1.721857 1.575503 1.686993 1.641545 1.310678 1.660422 1.589721 1.509094 1.936739 1.581186 1.888417 1.610015 1.719722 1.526535 1.498490 1.654552 1.655016 1.738923 2.045820 2.398878 2.362615 2.358922 2.415657 2.208786 2.115653 2.394316 2.401091 1.312090 1.281821 1.392696 1.262376 1.526734 1.559477 1.547288 1.471635 1.496009 1.157446 1.474422 1.587085 1.930001 1.231364 1.453660 1.211435 1.896478 1.571082 1.497487 1.391076 1.669292 1.720284 2.429827 1.526806 2.095563 1.805427 2.218646 2.061508 1.950789 2.240423 1.743807 2.142970 1.988558 2.457893 2.773409 2.194619 2.257399 2.987816 2.224883 2.346589 2.494378 2.545199 2.638588 2.692613 2.416594 2.545684 2.589988 2.644531 2.734279 2.665592 2.824762 2.704302 2.826972 2.907583 2.905401 2.904452 2.866355 2.813592 2.652841 2.703732 2.671872 2.642383 3.116052 2.576179 2.805744 3.080250 5.073562 4.997941 5.151501 5.268082 57.419243 57.405896 57.406818 57.396205 57.386451 57.384383 57.390241 105.848818 105.847180 105.842945 105.841692 5.692096474630D+02 PT1367.200S 2018-04-12T17:26:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.187423 -0.089480 -0.149069 -0.134251 -0.328725 -0.065609 0.011497 -0.712987 0.220134 0.128555 -0.798891 0.297375 0.292627 0.227214 0.257877 0.229253 0.293054 0.248481 0.260368 0.00000 -10.04464 -10.03446 -9.99705 -9.96710 -9.92509 -9.92119 -1.03744 -1.00894 -0.99553 -0.96793 -0.77880 -0.72248 -0.69851 -0.62964 -0.59249 -0.52781 -0.52068 -0.48421 -0.45576 -0.44484 -0.42477 -0.42184 -0.41434 -0.40221 -0.39859 -0.38461 -0.37838 -0.37474 -0.35527 -0.34841 -0.34405 -0.33584 -0.28106 -0.27823 -0.24485 -0.23456 -0.15047 -0.10086 -0.02059 0.01204 0.05803 0.06407 0.08696 0.09267 0.10511 0.12053 0.12255 0.13204 0.13490 0.14928 0.15309 0.17110 0.17677 0.19664 0.21537 0.21574 0.21742 0.23043 0.24596 0.25553 0.25801 0.27283 0.30417 0.31569 0.32899 0.33691 0.35678 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13248 0.85919 0.96113 0.89469 1.11342 1.05771 1.22102 0.32278 0.22431 0.41522 1.13259 0.85905 0.98754 0.85302 1.28615 1.09263 0.97290 0.39946 0.24297 0.29850 1.13257 0.85911 0.98204 0.86113 1.27814 1.02077 1.06038 0.42200 0.35537 0.21047 1.13259 0.85906 0.98687 0.85105 1.13795 1.15241 1.06731 0.27795 0.33138 0.36657 1.17424 0.81400 0.72392 0.64682 0.88131 0.87604 0.91251 0.06660 0.04653 0.16484 1.17448 0.81401 0.74712 0.58547 0.69988 0.85801 0.97584 0.03465 0.01089 0.16752 1.17467 0.81382 0.79495 0.40218 0.88500 0.84570 0.71960 0.10867 0.07156 0.14409 1.17422 0.81434 0.72759 0.68757 0.93417 0.86907 0.92083 0.21908 0.13248 0.21128 1.17472 0.81387 0.79819 0.34381 0.86944 0.70969 0.84664 0.05343 0.13924 0.03262 1.17460 0.81397 0.80391 0.26005 0.89492 0.79477 0.76756 0.10206 0.07859 0.15153 1.17417 0.81428 0.72610 0.72177 0.90387 0.91945 0.92504 0.17553 0.19427 0.21097 0.50209 0.20317 0.50921 0.19623 0.50829 0.26527 0.50716 0.23587 0.50602 0.26954 0.49745 0.21299 0.50142 0.26018 0.50454 0.23408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.201930 -0.124824 -0.181975 -0.163146 -0.306818 -0.067858 0.039770 -0.690629 0.218356 0.158032 -0.765451 0.294734 0.294556 0.226432 0.256976 0.224437 0.289552 0.238406 0.261381 0.00000 -1.52665438e+00 -1.52592798e+00 -8.56930506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8804 -3.8785 -2.1781 5.9029 -70.7973 -64.3434 -67.0091 -5.1632 5.1047 5.1882 -3.4140 3.0398 0.3742 -5.1632 5.1047 5.1882 -7.2040 14.3176 5.3929 5.5554 9.5492 -13.6311 21.5979 9.5227 12.1463 -2.8116 -1194.3628 -734.0886 -278.4839 -43.6007 45.5853 -13.6074 69.9391 34.2588 73.0165 -331.7618 -257.8703 -175.1623 35.2831 10.0697 -1.1214 0 -571.7345914 7.469E-9 2.924E-5 -2.5382514,2.2600392,0.2782122,-3.8387191,3.7952394,3.8572852 C01 [X(C7H8O4)] -1.5266544 -1.525928 -0.8569305 @ 0.000046859 0.000085485 -0.000026415 0.000008670 -0.000044749 0.000015789 0.000001180 -0.000000060 0.000017489 0.000016357 0.000038771 -0.000027423 0.000003944 -0.000020033 0.000024117 -0.000070074 -0.000014553 -0.000009287 -0.000030891 0.000075684 -0.000062577 0.000012818 -0.000002484 0.000008444 0.000004732 0.000003887 -0.000011757 0.000002130 -0.000116545 0.000044003 0.000000935 -0.000001513 -0.000002308 -0.000000180 -0.000002965 -0.000000904 0.000010853 0.000010627 0.000000892 -0.000001240 -0.000002713 0.000002584 0.000000659 0.000004695 0.000007616 -0.000000209 0.000001547 0.000010207 -0.000002176 -0.000005456 -0.000001268 -0.000003691 -0.000008619 0.000005421 -0.000000675 -0.000001006 0.000005378 148.0725 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290096 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4765.inp" -scrdir="/scratch/" chk=000290096-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 000290096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 (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| 0.000118 0.000042 0.053397 0.020307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.5149595271 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.572182 0.000000 3.915934 4.099604 0.000000 2.331609 3.004388 5.275584 0.000000 2.458352 2.503362 2.449865 3.698262 0.000000 1.520256 3.669327 2.858671 3.608427 1.545919 0.000000 2.385459 1.246035 3.429747 2.502086 1.538234 2.450658 0.000000 2.460787 4.773256 3.980391 4.602304 2.595790 1.525805 3.614950 0.000000 3.657960 3.109090 1.254269 4.791166 1.560705 2.605858 2.559706 3.695115 0.000000 1.395000 2.476183 4.186015 1.238389 2.494976 2.419388 1.548853 3.516506 3.667555 0.000000 4.927584 3.208199 2.444565 5.648098 2.598513 3.964048 3.220914 4.893946 1.512019 4.640614 0.000000 3.176700 2.830358 3.208812 4.336583 1.107688 2.212791 2.143117 2.639966 2.162494 3.194814 2.714640 0.000000 2.096660 4.287520 2.333075 4.168346 2.182023 1.102962 3.124039 2.187758 2.596253 3.055493 4.097174 3.007569 0.000000 2.756988 4.641364 4.722132 4.519184 2.839924 2.187276 3.603249 1.104609 4.175199 3.537040 5.161057 2.556493 3.111085 0.000000 2.667943 5.607973 4.647388 4.886870 3.536005 2.170033 4.397502 1.102519 4.574543 3.947466 5.878136 3.717032 2.525664 1.789602 0.000000 3.430146 5.291929 3.849841 5.568298 2.900544 2.165800 4.215542 1.105399 3.637665 4.413388 4.728922 2.759655 2.528792 1.796088 1.787839 0.000000 4.959029 2.447931 3.195443 5.212643 2.791108 4.285505 2.858735 5.305976 2.157705 4.366220 1.106910 2.899863 4.578333 5.413170 6.298392 5.330679 0.000000 5.361171 3.747768 3.128163 6.232584 2.905781 4.252845 3.733410 4.862440 2.158425 5.173801 1.107365 2.590484 4.521941 5.006051 5.912660 4.536390 1.775739 0.000000 5.739591 4.066489 2.598160 6.451340 3.538894 4.760251 4.137721 5.739657 2.158126 5.484275 1.100070 3.764381 4.677605 6.123742 6.665304 5.488571 1.812346 1.800340 0.000000 C7H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:11,8,9,6,5,7,10,3,2,4,1/CRV:3.3,6.3,7.3,8.1,9.1,10.1/rA:19OO1O1O1CCC3CC3C3CHHHHHHHH/rB:;;;;s1s5;s2s5;s6;s3s5;s1s4s7;s9;s5;s6;s8;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.4381116 0.9627918 0.6857107 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= 3403 NPrTT= 17646 LenC2= 3251 LenP2D= 11711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -571.414865641401 -571.472860281350 -0.057994639948 -571.587010766521 -0.114150485171 -570.744626320316 0.842384446205 -571.656964358432 -0.912338038116 -571.689036973147 -0.032072614715 -571.687869391279 0.001167581868 -571.726597251858 -0.038727860579 -571.734399480120 -0.007802228262 -571.734552498061 -0.000153017941 -571.734560377587 -0.000007879526 -571.734561266397 -0.000000888810 -571.734626725464 -0.000065459067 -571.734626597759 0.000000127704 -571.734626912849 -0.000000315090 -571.734626970735 -0.000000057886 -571.734626996313 -0.000000025578 -571.734626997030 -0.000000000718 -571.734626997121 -0.000000000090 -571.734626997144 -0.000000000023 -571.734626997143 0.000000000001 -571.734626997 21 5.692094242810e+02 -2.565169365361e+03 8.107103545560e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064000. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 1.62D+02 4.90D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.16D+02 1.93D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 2.52D-01 5.58D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.07D-04 1.54D-03. 39 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 2.32D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 2.38D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 5.60D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.201 7.423 93.854 -0.927 4.784 64.934 167.225 36.503 196.970 4.273 30.038 126.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.200S 2018-04-12T17:28:33.000+02:00 -18.83381 -18.81765 -18.79830 -18.78990 -10.05360 -10.04465 -10.03446 -9.99706 -9.96711 -9.92509 -9.92119 -1.03745 -1.00894 -0.99553 -0.96794 -0.77880 -0.72248 -0.69851 -0.62964 -0.59249 -0.52782 -0.52068 -0.48422 -0.45576 -0.44484 -0.42477 -0.42184 -0.41434 -0.40221 -0.39859 -0.38461 -0.37838 -0.37474 -0.35527 -0.34841 -0.34405 -0.33585 -0.28106 -0.27823 -0.24485 -0.23456 -0.15047 -0.10086 -0.02060 0.01203 0.05801 0.06407 0.08695 0.09267 0.10511 0.12052 0.12254 0.13204 0.13490 0.14928 0.15309 0.17110 0.17677 0.19660 0.21534 0.21573 0.21741 0.23043 0.24596 0.25554 0.25799 0.27282 0.30417 0.31564 0.32899 0.33692 0.35677 0.37928 0.38422 0.40169 0.40763 0.42663 0.43664 0.44509 0.46750 0.48235 0.50561 0.51011 0.54403 0.58739 0.63797 0.67022 0.69665 0.71829 0.73288 0.75556 0.77657 0.79701 0.80967 0.83207 0.85795 0.87732 0.89651 0.90792 0.94429 0.97241 1.00768 1.03824 1.05948 1.08542 1.08889 1.11890 1.13261 1.22566 1.26435 1.35216 1.58057 1.62839 1.65752 1.70308 22.29226 22.42528 22.47482 22.49727 22.59409 22.59940 22.62663 41.46287 41.47543 41.49666 41.51472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C H H H H H H H H -0.201891 -0.124812 -0.181974 -0.163139 -0.306990 -0.067962 0.039857 -0.690594 0.218413 0.158007 -0.765456 0.294777 0.294576 0.226425 0.256977 0.224437 0.289554 0.238418 0.261375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.201891 -0.124812 -0.181974 -0.163139 -0.012213 0.226614 0.039857 0.017245 0.218413 0.158007 0.023891 0.00000 1.47179217e+00 1.22051263e+00 -1.31807098e+00 9.92010682e+01 7.42316024e+00 9.38544093e+01 -9.27171008e-01 4.78360133e+00 6.49342030e+01 -6.2029 -5.0407 -0.0010 -0.0008 -0.0008 9.5549 19.2142 66.4223 97.2341 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 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 16.3690 66.4206 97.2226 137.6051 155.0367 194.5916 225.1617 270.9378 321.0132 349.0851 399.2299 424.7003 493.5035 535.5086 577.9854 609.8081 610.2528 672.0121 774.5807 830.8775 857.3351 927.0775 966.0143 973.6072 1023.4365 1047.6840 1104.9149 1126.6699 1143.0882 1157.3239 1174.2475 1236.2340 1308.9325 1351.0152 1378.8312 1394.9834 1444.8189 1451.5378 1460.6010 1474.9008 1640.2849 1663.8250 1685.3797 2977.6555 2992.3180 3004.6999 3057.2960 3058.7053 3090.6579 3107.3926 3129.5161 5.4616 5.4246 5.9750 1.2023 3.0959 3.2615 1.1475 3.4257 14.6513 3.5669 8.9258 3.9888 3.6178 5.1847 4.5725 5.1613 6.0056 5.1853 6.4459 2.9899 4.2903 2.7104 2.3930 2.1582 1.8944 2.1824 2.1434 3.7969 1.6975 1.9571 2.6682 1.6369 1.2947 1.4515 1.2430 1.2277 1.0537 1.0668 1.0494 1.0478 8.5908 11.5797 12.9302 1.0380 1.0367 1.0828 1.0956 1.0880 1.0988 1.0998 1.0999 0.0009 0.0141 0.0333 0.0134 0.0438 0.0728 0.0343 0.1482 0.8896 0.2561 0.8382 0.4239 0.5191 0.8760 0.9000 1.1308 1.3177 1.3797 2.2786 1.2161 1.8580 1.3725 1.3157 1.2053 1.1691 1.4114 1.5417 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