Gaussian 09 GINC-KIMIK2074 CBGUSER 000290140 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 151.036161 0 1 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10409.inp" -scrdir="/scratch/" chk=000290140.chk nprocshared=4 mem=3GB #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 000290140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 2 5 7 9 10 19 10 6 11 12 8 13 14 8 10 15 16 17 18 1.4908 1.8986 1.869 1.8616 1.385 0.9943 1.2109 1.5263 1.0999 1.1057 1.506 1.1121 1.1148 1.3359 1.4479 1.0932 1.0925 1.0968 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 10 1 1 1 6 6 11 5 5 5 8 8 13 1 1 8 6 6 7 1 1 1 16 16 17 3 3 4 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 5 7 9 7 9 9 19 6 11 12 11 12 12 8 13 14 13 14 14 8 10 10 7 15 15 16 17 18 17 18 18 4 7 7 115.3693 117.7245 116.0676 93.9169 106.4586 104.5263 112.0843 104.955 111.4687 109.2642 112.7305 112.2079 106.2706 112.3437 110.5708 110.3354 109.5963 108.9355 104.7746 109.1118 123.2623 127.5864 119.4042 116.8978 123.6971 112.827 111.0605 109.303 108.9474 107.4518 107.0243 118.6462 111.2541 130.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 7 9 9 9 2 2 5 5 9 9 2 2 2 5 5 5 7 7 7 19 19 1 1 1 11 11 11 12 12 12 5 5 13 13 14 14 1 1 10 10 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 6 11 12 6 11 12 6 11 12 8 10 8 10 8 10 16 17 18 16 17 18 16 17 18 4 7 8 13 14 8 13 14 8 13 14 7 15 7 15 7 15 6 15 6 15 3 4 3 4 -118.5057 119.1632 2.0102 4.7615 -117.5696 125.2774 111.1638 -11.1672 -128.3203 117.5072 -60.3623 -3.9014 178.2292 -112.0272 70.1034 -167.4431 -44.7871 73.0719 -37.5116 85.1443 -156.9967 61.1227 -176.2214 -58.3624 -4.3607 176.8274 -4.635 -127.4252 117.1339 116.8735 -5.9167 -121.3576 -123.1834 114.0263 -1.4145 2.1009 -177.5633 125.4384 -54.2257 -120.4622 59.8736 1.7613 -178.5987 179.5131 -0.8469 -32.1327 149.2302 150.4079 -28.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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= 16889 LenC2= 3267 LenP2D= 11275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.71D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00357 0.00655 0.01060 0.01334 0.01712 0.01900 0.03249 0.03689 0.04832 0.05137 0.05686 0.05718 0.05934 0.06081 0.06753 0.07564 0.08945 0.09284 0.09331 0.10672 0.11945 0.15586 0.15952 0.16043 0.16122 0.16256 0.19499 0.20446 0.20705 0.21867 0.22357 0.24589 0.25181 0.26555 0.29770 0.31017 0.32134 0.32479 0.33082 0.33283 0.33712 0.34068 0.34454 0.34565 0.38811 0.45440 0.48899 0.50175 0.56261 1.02201 RFO step: Lambda=-3.50226658D-07. 1 2 3 0.00161207 0.00000175 0.00000000 0.00000243 0.00000187 0.00000187 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 D46 D47 D48 D49 3.04871 3.61430 3.55420 3.54439 2.65091 1.87979 2.36975 2.93888 2.08246 2.08196 2.86483 2.09424 2.09361 2.57310 2.79119 2.07566 2.08337 2.08272 2.08082 2.01681 2.06593 1.98277 1.59527 1.89848 1.86380 1.91429 1.88481 1.90992 1.85402 1.95737 1.96124 1.89325 1.92397 1.94116 1.94635 1.90274 1.90486 1.84257 1.95093 2.19042 2.14025 2.06717 2.09875 2.11725 1.93598 1.89699 1.87819 1.92480 1.91698 1.91011 2.13437 1.93455 2.21419 -2.08303 2.06497 0.02445 0.05646 -2.07873 2.16394 1.94610 -0.18908 -2.22960 2.03493 -1.04723 -0.06365 3.13739 -1.98526 1.21577 -3.02922 -0.91026 1.15668 -0.75641 1.36256 -2.85369 0.94431 3.06327 -1.15298 -0.06256 3.09156 -0.03941 -2.15206 2.07938 2.06636 -0.04628 -2.09803 -2.07853 2.09201 0.04026 -0.00816 3.12813 2.12728 -1.01962 -2.15146 0.98483 0.05340 -3.08282 3.13754 0.00132 -0.22140 2.93343 2.98574 -0.14262 -0.00008 0.00005 0.00011 0.00005 0.00013 0.00005 0.00031 0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00001 0.00002 0.00007 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00006 -0.00004 -0.00007 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00050 0.00005 0.00049 -0.00007 0.00021 0.00008 0.00013 -0.00002 0.00005 -0.00003 0.00017 -0.00009 0.00003 0.00001 0.00020 0.00003 0.00006 0.00003 -0.00007 0.00007 0.00005 0.00014 -0.00014 -0.00003 -0.00016 -0.00006 0.00018 -0.00011 -0.00013 -0.00013 0.00002 0.00015 -0.00007 -0.00005 0.00004 0.00012 -0.00011 0.00008 0.00001 0.00003 -0.00006 0.00003 0.00005 -0.00009 -0.00026 0.00005 0.00011 -0.00004 0.00002 0.00012 0.00004 -0.00008 -0.00001 0.00019 0.00030 0.00024 0.00019 0.00030 0.00024 -0.00003 0.00007 0.00002 0.00027 0.00062 0.00026 0.00061 0.00036 0.00072 -0.00045 -0.00063 -0.00040 -0.00028 -0.00045 -0.00022 -0.00050 -0.00068 -0.00045 -0.00050 0.00011 -0.00056 -0.00063 -0.00072 -0.00065 -0.00072 -0.00082 -0.00053 -0.00060 -0.00069 0.00083 0.00008 0.00080 0.00006 0.00090 0.00016 -0.00068 0.00007 -0.00102 -0.00027 -0.00042 0.00022 -0.00003 0.00061 0.00001 0.00021 0.00017 0.00025 0.00006 0.00002 0.00018 0.00003 -0.00005 0.00002 0.00006 -0.00004 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00041 0.00011 -0.00018 -0.00006 -0.00040 -0.00014 0.00005 -0.00021 -0.00004 -0.00007 0.00014 0.00012 -0.00002 0.00001 -0.00004 0.00019 -0.00039 0.00025 0.00011 0.00008 -0.00018 -0.00008 0.00027 -0.00019 -0.00026 0.00019 -0.00011 -0.00007 0.00011 0.00014 -0.00012 0.00001 0.00011 0.00116 0.00135 0.00134 0.00154 0.00173 0.00171 0.00104 0.00123 0.00121 -0.00111 -0.00129 -0.00117 -0.00135 -0.00100 -0.00117 -0.00161 -0.00173 -0.00152 -0.00153 -0.00166 -0.00144 -0.00190 -0.00203 -0.00181 0.00032 0.00012 -0.00158 -0.00182 -0.00212 -0.00186 -0.00210 -0.00240 -0.00165 -0.00189 -0.00219 0.00081 0.00158 0.00094 0.00171 0.00114 0.00191 0.00043 -0.00036 0.00061 -0.00018 0.00249 0.00228 0.00228 0.00207 -0.00048 0.00026 0.00065 0.00018 0.00028 0.00010 0.00031 0.00001 0.00000 -0.00001 0.00023 -0.00013 -0.00003 0.00004 0.00020 0.00003 0.00006 0.00001 -0.00009 0.00009 0.00046 0.00026 -0.00032 -0.00009 -0.00056 -0.00020 0.00023 -0.00032 -0.00017 -0.00020 0.00016 0.00028 -0.00010 -0.00003 0.00000 0.00031 -0.00050 0.00034 0.00012 0.00011 -0.00024 -0.00005 0.00033 -0.00028 -0.00052 0.00025 0.00001 -0.00011 0.00013 0.00026 -0.00006 -0.00005 0.00011 0.00136 0.00165 0.00158 0.00173 0.00203 0.00196 0.00101 0.00130 0.00123 -0.00085 -0.00067 -0.00091 -0.00074 -0.00063 -0.00046 -0.00206 -0.00237 -0.00192 -0.00181 -0.00211 -0.00167 -0.00241 -0.00271 -0.00226 -0.00019 0.00023 -0.00214 -0.00245 -0.00285 -0.00251 -0.00282 -0.00322 -0.00217 -0.00248 -0.00288 0.00164 0.00167 0.00174 0.00177 0.00204 0.00207 -0.00026 -0.00029 -0.00041 -0.00045 0.00206 0.00250 0.00225 0.00269 3.04822 3.61456 3.55485 3.54457 2.65118 1.87988 2.37006 2.93889 2.08246 2.08196 2.86506 2.09412 2.09358 2.57314 2.79139 2.07569 2.08343 2.08273 2.08074 2.01690 2.06638 1.98303 1.59495 1.89839 1.86324 1.91409 1.88504 1.90960 1.85385 1.95717 1.96140 1.89353 1.92388 1.94113 1.94635 1.90305 1.90436 1.84290 1.95105 2.19053 2.14001 2.06712 2.09908 2.11697 1.93546 1.89723 1.87819 1.92469 1.91711 1.91037 2.13431 1.93449 2.21430 -2.08167 2.06662 0.02603 0.05819 -2.07670 2.16589 1.94711 -0.18778 -2.22837 2.03408 -1.04790 -0.06456 3.13665 -1.98589 1.21532 -3.03129 -0.91263 1.15476 -0.75821 1.36045 -2.85535 0.94190 3.06056 -1.15524 -0.06275 3.09179 -0.04155 -2.15450 2.07653 2.06385 -0.04910 -2.10125 -2.08071 2.08953 0.03738 -0.00652 3.12980 2.12902 -1.01785 -2.14942 0.98690 0.05315 -3.08311 3.13713 0.00087 -0.21934 2.93593 2.98798 -0.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000044 0.007662 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666020e-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 1 1 1 1 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 2 5 7 9 10 19 10 6 11 12 8 13 14 8 10 15 16 17 18 1.6133 1.9126 1.8808 1.8756 1.4028 0.9947 1.254 1.5552 1.102 1.1017 1.516 1.1082 1.1079 1.3616 1.477 1.0984 1.1025 1.1021 1.1011 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 2 2 2 5 5 7 10 1 1 1 6 6 11 5 5 5 8 8 13 1 1 8 6 6 7 1 1 1 16 16 17 3 3 4 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 5 7 9 7 9 9 19 6 11 12 11 12 12 8 13 14 13 14 14 8 10 10 7 15 15 16 17 18 17 18 18 4 7 7 115.5546 118.3689 113.6044 91.4022 108.775 106.7877 109.681 107.9915 109.4303 106.2274 112.1492 112.3708 108.4751 110.2356 111.2205 111.5178 109.019 109.1405 105.5713 111.78 125.5019 122.6273 118.4401 120.2496 121.3096 110.9233 108.6893 107.6122 110.2832 109.8347 109.4414 122.2906 110.8415 126.8635 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 7 9 9 9 2 2 5 5 9 9 2 2 2 5 5 5 7 7 7 19 19 1 1 1 11 11 11 12 12 12 5 5 13 13 14 14 1 1 10 10 1 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 6 11 12 6 11 12 6 11 12 8 10 8 10 8 10 16 17 18 16 17 18 16 17 18 4 7 8 13 14 8 13 14 8 13 14 7 15 7 15 7 15 6 15 6 15 3 4 3 -119.3488 118.314 1.4008 3.2348 -119.1023 123.9845 111.5034 -10.8338 -127.747 116.5926 -60.0016 -3.6466 179.7591 -113.747 69.6587 -173.5618 -52.1541 66.2728 -43.3389 78.0688 -163.5043 54.1048 175.5125 -66.0606 -3.5845 177.1332 -2.2582 -123.3037 119.1396 118.3939 -2.6516 -120.2084 -119.0911 119.8634 2.3067 -0.4674 179.2284 121.8841 -58.4201 -123.2693 56.4264 3.0598 -176.6326 179.7678 0.0754 -12.6854 168.0729 171.0702 -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 0 151.036161 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.490779 0.000000 3.089259 3.638479 0.000000 4.045914 4.566598 2.234407 0.000000 1.898573 2.872688 4.694360 5.138469 0.000000 2.725736 3.804789 4.732657 4.553297 1.526264 0.000000 1.869035 2.882398 2.338560 2.412641 2.753664 2.455222 0.000000 2.629257 3.724689 3.578834 3.083478 2.518931 1.505965 1.335919 0.000000 1.861572 2.850769 3.136475 4.816614 3.012098 3.900531 2.950279 3.773401 0.000000 2.925488 3.590931 1.385036 1.210881 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-174.3251 2.3637 11.2514 -13.2894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.036161 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.613306 0.000000 3.092140 3.546907 0.000000 4.170125 4.879483 2.328070 0.000000 1.912605 2.987124 4.732129 5.116994 0.000000 2.813210 3.994740 4.827552 4.477737 1.555189 0.000000 1.880800 3.003938 2.371463 2.444695 2.715055 2.473542 0.000000 2.700346 3.893538 3.653733 2.970886 2.519488 1.516002 1.361623 0.000000 1.875612 2.923005 3.365586 4.935416 3.079797 4.030738 3.015475 3.901741 0.000000 2.990917 3.746999 1.402799 1.254018 4.178300 3.864604 1.477035 2.490858 3.732222 0.000000 2.504938 3.672146 5.308230 5.842737 1.101991 2.219295 3.452920 3.266645 2.986510 4.871752 0.000000 2.459584 2.943557 5.391190 5.806041 1.101726 2.221856 3.466253 3.273344 3.814225 4.882913 1.788200 0.000000 3.595503 4.937607 5.478283 5.017985 2.212340 1.108225 3.199245 2.149753 4.413252 4.499364 2.372301 2.965981 0.000000 3.565324 4.431759 5.553520 4.967471 2.215846 1.107889 3.208309 2.151067 5.004813 4.505025 2.968651 2.381254 1.764866 0.000000 3.757894 4.872360 4.093849 2.734077 3.549099 2.276497 2.148229 1.098391 4.865239 2.745841 4.245747 4.246953 2.619937 2.610537 0.000000 2.492041 3.843235 3.806168 5.016437 3.154319 3.856461 3.168418 3.785586 1.102471 3.936867 2.824866 4.078185 3.964528 4.926034 4.654908 0.000000 2.461177 3.105777 4.300533 5.984499 3.417269 4.647758 3.970456 4.780590 1.102128 4.757959 3.133989 3.936913 5.016198 5.550178 5.801992 1.809021 0.000000 2.445444 3.191877 2.748162 4.664382 4.000267 4.790912 3.222374 4.343950 1.101124 3.486155 4.043148 4.712282 5.224791 5.751949 5.199070 1.803254 1.798617 0.000000 4.077135 4.390247 0.994740 2.411692 5.708156 5.710188 3.238510 4.432214 4.264642 1.974148 6.294614 6.351699 6.339519 6.390618 4.698006 4.672709 5.171708 3.516278 0.000000 1.4963016 1.0048265 0.7293856 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 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= 16889 LenC2= 3261 LenP2D= 11163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.61D-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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -799.832874545713 -799.857643889769 -0.024769344056 -799.804952647207 0.052691242562 -799.762689414509 0.042263232697 -799.762541412538 0.000148001971 -798.413517862071 1.349023550468 -800.091917031442 -1.678399169371 -800.222496588838 -0.130579557396 -800.244346561658 -0.021849972820 -800.261323977906 -0.016977416248 -800.262566473920 -0.001242496015 -800.262786907565 -0.000220433645 -800.262796974677 -0.000010067112 -800.262799719998 -0.000002745321 -800.262799880722 -0.000000160724 -800.262799885758 -0.000000005036 -800.262799886588 -0.000000000830 -800.262799886586 0.000000000003 -800.262799886578 0.000000000008 -800.262799887 19 7.979259814325e+02 -3.176216253917e+03 9.329254599075e+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= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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. 6.93582945e-01 -1.11148978e+00 1.55286838e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004616255 -0.059116768 0.096663773 0.003116665 0.077758733 -0.097976314 0.010324294 0.024940257 0.011735369 -0.050178868 -0.041254094 -0.027374437 0.005138079 0.004994891 -0.003301510 0.008173483 -0.021584747 -0.001541919 0.015073024 0.014417488 -0.000748297 0.000040873 -0.026911410 -0.000599961 -0.005601926 0.012799379 0.006778117 0.018906572 0.022602601 0.018329463 -0.002539543 0.001839577 0.003029023 -0.004457408 0.002927085 -0.000051944 -0.002818384 0.000266786 -0.001724741 -0.002817751 0.000163630 0.003103895 -0.004878495 -0.001177092 -0.000242179 0.001805263 -0.007290005 0.002380776 0.005394874 0.001219221 -0.002948611 0.000246205 -0.002381597 -0.003393651 0.000456786 -0.004213937 -0.002116852 0.097976314 0.025750596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.286389771815 -800.286510043685 -0.000120271870 -800.286474091873 0.000035951812 -800.286513781778 -0.000039689905 -800.286515450146 -0.000001668368 -800.286530640058 -0.000015189912 -800.286530633719 0.000000006340 -800.286530684939 -0.000000051221 -800.286530780136 -0.000000095197 -800.286530784441 -0.000000004304 -800.286530784771 -0.000000000330 -800.286530784804 -0.000000000034 -800.286530784818 -0.000000000014 -800.286530784823 -0.000000000005 -800.286530785 14 7.971413925370e+02 -3.150348742261e+03 9.205294855428e+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= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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 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 -76.431145 -18.819870 -18.774626 -18.705975 -10.051287 -9.954797 -9.939948 -9.939775 -9.923559 -9.908206 -6.406196 -4.622464 -4.621869 -4.621259 -1.024354 -0.944509 -0.847692 -0.784284 -0.702874 -0.677636 -0.632667 -0.596466 -0.529966 -0.502969 -0.461540 -0.441666 -0.425575 -0.406874 -0.392885 -0.390745 -0.386564 -0.363624 -0.354437 -0.352127 -0.339486 -0.328599 -0.304617 -0.285806 -0.262465 -0.244722 -0.200589 -0.195404 -0.106700 -0.012564 0.016679 0.029358 0.033683 0.052325 0.066873 0.076157 0.095564 0.114703 0.124149 0.128246 0.141211 0.152233 0.163125 0.177894 0.202311 0.211188 0.221796 0.233240 0.233890 0.251013 0.265817 0.275432 0.276260 0.301670 0.307690 0.316336 0.337714 0.356031 0.372100 0.386023 0.421387 0.428783 0.446501 0.448252 0.484582 0.499506 0.528252 0.546757 0.568396 0.589022 0.612179 0.652350 0.674143 0.732783 0.734968 0.770028 0.786776 0.797506 0.826514 0.832678 0.863512 0.891439 0.922152 0.929426 0.949295 0.986406 1.014516 1.036064 1.073130 1.088251 1.103879 1.143597 1.156997 1.225933 1.362070 1.511597 1.566337 1.706639 4.740446 4.760179 4.771122 6.361552 22.317280 22.500441 22.545419 22.562710 22.626556 22.693480 41.447090 41.507115 41.534646 166.751554 106.131995 29.116067 29.117175 29.120325 15.957330 15.955604 15.952848 15.957762 15.955578 15.954455 15.601062 14.664470 14.669070 14.669561 2.511263 2.848836 2.585842 1.615339 1.567886 1.566138 1.561545 1.703094 1.563480 1.724097 1.490499 0.928252 2.314822 1.534228 1.416028 1.162778 1.258925 1.422907 1.284101 1.719632 1.729738 1.481046 2.191931 2.327619 1.574325 2.417749 2.117785 2.127512 1.780542 2.083801 2.138400 1.774148 1.950460 1.759513 1.418731 1.316534 1.367765 1.410159 1.266746 1.475315 2.384338 1.139923 1.304049 1.341636 1.514001 1.345967 1.474193 1.326584 1.400267 1.377627 1.533764 1.524909 1.351857 1.690752 1.477199 1.795614 2.050024 1.676794 1.678153 2.623438 1.851147 2.026929 1.747832 2.352141 2.611449 1.823757 2.602699 2.615115 2.485893 2.455204 2.724649 2.635350 2.533967 2.528092 2.632623 2.778969 2.615569 2.616833 2.630937 2.869741 2.806385 2.998656 2.924175 3.100179 3.021655 2.723908 2.861227 2.685573 2.611679 2.612019 2.651876 2.799938 2.717263 2.719459 2.850179 4.928998 4.878288 5.163961 11.483503 11.537721 11.489486 25.520218 57.407726 57.403929 57.401406 57.396442 57.385092 57.392586 105.854318 105.849762 105.843038 431.530343 7.971413925370D+02 PT659.800S 2018-04-12T16:12:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O C C C C C C H H H H H H H H H 1.088714 -0.642693 -0.439210 -0.201513 -0.745303 -0.408237 -0.132076 -0.245612 -0.938296 0.139394 0.263059 0.292606 0.236450 0.251714 0.279120 0.240427 0.270419 0.300177 0.390860 0.00000 -9.95480 -9.93995 -9.93978 -9.92356 -9.90821 -6.40620 -4.62246 -4.62187 -4.62126 -1.02435 -0.94451 -0.84769 -0.78428 -0.70287 -0.67764 -0.63267 -0.59647 -0.52997 -0.50297 -0.46154 -0.44167 -0.42558 -0.40687 -0.39289 -0.39074 -0.38656 -0.36362 -0.35444 -0.35213 -0.33949 -0.32860 -0.30462 -0.28581 -0.26247 -0.24472 -0.20059 -0.19540 -0.10670 -0.01256 0.01668 0.02936 0.03368 0.05233 0.06687 0.07616 0.09556 0.11470 0.12415 0.12825 0.14121 0.15223 0.16313 0.17789 0.20231 0.21119 0.22180 0.23324 0.23389 0.25101 0.26582 0.27543 0.27626 0.30167 0.30769 0.31634 0.33771 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74223 1.22733 0.95397 1.02714 0.99686 0.45239 1.82965 1.83160 1.83161 0.16588 0.16445 0.16456 0.56076 0.59337 0.58948 0.36137 0.24254 0.21033 1.13273 0.85910 0.96173 1.02127 1.17800 1.08622 1.04201 0.50244 0.43515 0.41760 1.13237 0.85937 0.95319 0.89480 1.11471 1.07376 1.25579 0.33086 0.30240 0.50798 1.13255 0.85914 0.97851 0.85242 1.14168 1.19499 1.03406 0.28589 0.37894 0.37782 1.17424 0.81423 0.70562 0.77230 0.90218 0.84150 0.94440 0.18834 0.10555 0.29019 1.17427 0.81427 0.72661 0.63139 0.85326 0.88776 0.93360 0.06303 0.10423 0.22297 1.17437 0.81400 0.74068 0.53376 0.88203 0.92433 0.80780 0.03894 -0.03562 0.26014 1.17455 0.81397 0.76640 0.55124 0.92063 0.94825 0.67277 0.11478 0.08528 0.18416 1.17418 0.81437 0.71380 0.81187 0.94902 0.92602 0.87135 0.25089 0.21910 0.17101 1.17464 0.81390 0.80874 0.22689 0.92211 0.78729 0.73163 0.11860 0.10839 0.16352 0.50871 0.23246 0.50539 0.19599 0.50672 0.25315 0.50649 0.23935 0.50762 0.20898 0.50267 0.26292 0.50180 0.22735 0.49960 0.20779 0.47167 0.13863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O C C C C C C H H H H H H H H H 1.054485 -0.636242 -0.425235 -0.235997 -0.738543 -0.411387 -0.140435 -0.232028 -0.901612 0.144294 0.258830 0.298618 0.240123 0.254157 0.283399 0.234410 0.270850 0.292608 0.389703 0.00000 7.07607355e-01 -1.16939384e+00 1.46825911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7986 -2.9723 3.7319 5.0987 -63.5466 -66.6904 -69.5906 -12.4487 2.5726 8.2617 3.0626 -0.0812 -2.9814 -12.4487 2.5726 8.2617 -25.9402 -34.6291 1.8445 -18.8008 21.0714 7.2359 -14.9978 -13.4204 12.3049 8.0168 -1095.0774 -730.9923 -289.9891 -109.2275 4.1413 -39.6746 -5.1532 22.9242 -26.2236 -289.3489 -225.5710 -183.4562 4.9138 17.7768 -17.5781 0 -800.2865308 3.285E-9 7.936E-5 2.2769684,-0.0603814,-2.2165871,-9.2553136,1.9126927,6.1423366 C01 [X(C6H9O3P1)] 0.7076074 -1.1693938 1.4682591 @ 0.000079434 0.000204373 -0.000179705 -0.000005689 -0.000041835 0.000069762 0.000054329 0.000140104 0.000036454 -0.000257521 -0.000181515 -0.000003461 0.000039839 -0.000078346 -0.000023814 0.000145720 -0.000095491 0.000084463 0.000035794 -0.000062065 0.000075791 -0.000064856 -0.000051690 -0.000066135 -0.000053351 0.000109442 0.000077649 0.000174795 0.000043353 -0.000049617 -0.000047676 0.000013547 0.000037857 -0.000010913 0.000005327 0.000001381 0.000014850 0.000035280 -0.000038616 -0.000060569 0.000047161 -0.000032127 -0.000041602 0.000022179 0.000029565 0.000009440 -0.000050472 -0.000015795 0.000018273 -0.000027111 0.000015336 0.000019359 -0.000027777 -0.000015265 -0.000049654 -0.000004462 -0.000003725 151.036161 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290140 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 151.036161 0 1 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10894.inp" -scrdir="/scratch/" chk=000290140-Freq.chk nprocshared=4 mem=3GB #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 000290140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000272 0.000086 0.103857 0.039312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 632.3913576345 126 288 126 42 42 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 0 151.036161 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.613305 0.000000 3.092140 3.546906 0.000000 4.170125 4.879483 2.328070 0.000000 1.912605 2.987124 4.732129 5.116994 0.000000 2.813210 3.994741 4.827552 4.477737 1.555189 0.000000 1.880801 3.003939 2.371463 2.444695 2.715055 2.473542 0.000000 2.700345 3.893538 3.653733 2.970886 2.519487 1.516002 1.361623 0.000000 1.875612 2.923005 3.365585 4.935416 3.079796 4.030738 3.015475 3.901740 0.000000 2.990917 3.746998 1.402799 1.254018 4.178299 3.864604 1.477034 2.490858 3.732221 0.000000 2.504939 3.672146 5.308230 5.842737 1.101991 2.219295 3.452921 3.266645 2.986510 4.871752 0.000000 2.459584 2.943558 5.391189 5.806041 1.101727 2.221855 3.466253 3.273343 3.814225 4.882912 1.788200 0.000000 3.595504 4.937607 5.478283 5.017985 2.212340 1.108225 3.199245 2.149753 4.413251 4.499364 2.372301 2.965981 0.000000 3.565325 4.431760 5.553520 4.967472 2.215846 1.107889 3.208309 2.151067 5.004813 4.505025 2.968651 2.381254 1.764866 0.000000 3.757895 4.872361 4.093849 2.734076 3.549100 2.276497 2.148230 1.098393 4.865240 2.745841 4.245748 4.246954 2.619938 2.610538 0.000000 2.492041 3.843235 3.806168 5.016437 3.154318 3.856461 3.168418 3.785586 1.102471 3.936867 2.824866 4.078185 3.964528 4.926035 4.654908 0.000000 2.461177 3.105777 4.300532 5.984499 3.417269 4.647758 3.970456 4.780589 1.102128 4.757959 3.133989 3.936913 5.016198 5.550178 5.801993 1.809021 0.000000 2.445444 3.191877 2.748162 4.664382 4.000267 4.790912 3.222374 4.343949 1.101124 3.486155 4.043149 4.712282 5.224792 5.751950 5.199071 1.803254 1.798617 0.000000 4.077135 4.390246 0.994741 2.411692 5.708156 5.710188 3.238510 4.432213 4.264642 1.974148 6.294614 6.351698 6.339519 6.390618 4.698006 4.672710 5.171708 3.516278 0.000000 C6H9O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.036161 AuxInfo=1/0/N:9,6,8,5,7,10,3,4,2,1/CRV:3.3,5.3,6.3,8.1,9.1,10.4/rA:19P4O1OO1CCC3C3CC3HHHHHHHHH/rB:s1;;;s1;s5;s1;s6s7;s1;s3s4s7;s5;s5;s6;s6;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.4963016 1.0048267 0.7293857 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= 16889 LenC2= 3261 LenP2D= 11163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.61D-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 -799.851243101669 -799.851141553237 0.000101548432 -799.727375948477 0.123765604760 -798.861541140198 0.865834808279 -798.861553055809 -0.000011915611 -799.474578454350 -0.613025398541 -799.840130459406 -0.365552005055 -800.238258798190 -0.398128338784 -800.260729570165 -0.022470771975 -800.268173156542 -0.007443586377 -800.285551288054 -0.017378131512 -800.286417265578 -0.000865977524 -800.286485381026 -0.000068115448 -800.286517655431 -0.000032274405 -800.286520873782 -0.000003218351 -800.286521211144 -0.000000337363 -800.286521284825 -0.000000073681 -800.286521294521 -0.000000009695 -800.286521295488 -0.000000000967 -800.286521295522 -0.000000000035 -800.286521295521 0.000000000002 -800.286521296 21 7.971413399129e+02 -3.150348625630e+03 9.205294067869e+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= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33057823. 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= 5.88D-15 1.67D-09 XBig12= 2.07D+02 6.99D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.88D-15 1.67D-09 XBig12= 7.22D+01 2.70D+00. 57 vectors produced by pass 2 Test12= 5.88D-15 1.67D-09 XBig12= 2.53D-01 7.30D-02. 57 vectors produced by pass 3 Test12= 5.88D-15 1.67D-09 XBig12= 1.60D-04 1.46D-03. 37 vectors produced by pass 4 Test12= 5.88D-15 1.67D-09 XBig12= 3.04D-08 1.50D-05. 8 vectors produced by pass 5 Test12= 5.88D-15 1.67D-09 XBig12= 2.43D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.67D-09 XBig12= 6.54D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.303 -6.358 110.639 -0.781 1.566 71.275 176.229 -11.046 225.150 -0.597 21.946 137.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.900S 2018-04-12T16:14:22.000+02:00 -76.43115 -18.81988 -18.77463 -18.70598 -10.05129 -9.95480 -9.93995 -9.93978 -9.92356 -9.90820 -6.40620 -4.62247 -4.62187 -4.62126 -1.02436 -0.94451 -0.84769 -0.78428 -0.70287 -0.67764 -0.63267 -0.59647 -0.52996 -0.50297 -0.46154 -0.44167 -0.42558 -0.40688 -0.39289 -0.39075 -0.38656 -0.36362 -0.35444 -0.35213 -0.33949 -0.32860 -0.30462 -0.28581 -0.26247 -0.24472 -0.20059 -0.19541 -0.10670 -0.01257 0.01668 0.02936 0.03368 0.05232 0.06685 0.07615 0.09557 0.11470 0.12415 0.12825 0.14121 0.15223 0.16313 0.17789 0.20231 0.21117 0.22180 0.23323 0.23389 0.25100 0.26580 0.27543 0.27625 0.30165 0.30767 0.31633 0.33772 0.35601 0.37209 0.38600 0.42137 0.42878 0.44648 0.44824 0.48457 0.49950 0.52826 0.54675 0.56837 0.58903 0.61218 0.65235 0.67414 0.73279 0.73497 0.77001 0.78679 0.79747 0.82652 0.83269 0.86352 0.89143 0.92216 0.92943 0.94929 0.98639 1.01450 1.03606 1.07313 1.08826 1.10389 1.14359 1.15699 1.22594 1.36207 1.51159 1.56633 1.70666 4.74047 4.76015 4.77111 6.36155 22.31728 22.50044 22.54542 22.56270 22.62655 22.69348 41.44708 41.50711 41.53464 166.75155 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O C C C C C C H H H H H H H H H 1.054646 -0.636227 -0.425249 -0.235972 -0.738651 -0.411379 -0.140440 -0.232061 -0.901705 0.144263 0.258855 0.298643 0.240128 0.254164 0.283396 0.234411 0.270852 0.292606 0.389722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O C C C C C C 1.054646 -0.636227 -0.035527 -0.235972 -0.181154 0.082913 -0.140440 0.051335 -0.103835 0.144263 0.00000 -6.29812906e-01 9.51557739e-01 1.64974752e+00 1.04303472e+02 -6.35756637e+00 1.10638859e+02 -7.80703108e-01 1.56564027e+00 7.12752885e+01 -21.9350 -15.8803 -11.5804 -5.2228 -0.0019 -0.0012 0.0008 57.2820 125.0052 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 -21.1000 57.2571 125.0004 134.1701 144.7317 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