Gaussian 09 GINC-KIMIK2071 CBGUSER 000271737 EM64L-G09RevD.01 15-Mar-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 139.025461 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8823.inp" -scrdir="/scratch/" chk=000271737.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 000271737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 9 6 7 8 10 11 12 13 14 15 16 17 18 19 20 1.6801 1.6953 1.7137 1.4658 1.4466 1.4387 1.5573 1.5241 1.5243 1.1057 1.1051 1.102 1.0987 1.0929 1.0976 1.0936 1.0997 1.101 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 4 4 4 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 4 5 6 9 6 7 8 7 8 8 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 95.1686 97.6385 99.1634 111.1149 109.8602 114.0228 107.4067 107.1685 104.0337 112.1871 112.5788 112.8261 110.0436 106.8786 103.9361 113.0128 113.2451 109.1541 111.5295 110.5397 112.3312 105.7841 108.3084 108.0698 111.5119 112.1334 110.3349 108.5511 106.1493 107.9155 102.5766 111.9449 111.575 109.3492 109.3101 111.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 3 3 4 4 5 5 5 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 6 7 8 5 10 11 18 19 20 3 10 11 3 10 11 3 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 23.5801 -76.4091 -23.4236 75.1906 -145.4278 118.0434 -16.4379 104.2974 -135.9839 16.5674 -106.4963 138.1269 178.2597 61.1384 -64.8327 -0.2636 119.126 -116.095 -117.7764 1.6132 126.3922 113.6645 -126.9459 -2.1668 -63.3698 54.0223 174.8189 54.2848 171.677 -67.5264 -177.2862 -59.8941 60.9025 63.7475 -174.2813 -53.9569 -52.2217 69.7494 -169.9261 179.5533 -58.4755 61.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3134 LenP2D= 10816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.13D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00407 0.00446 0.00694 0.01218 0.01767 0.04083 0.04727 0.05580 0.05618 0.05665 0.05724 0.05747 0.05906 0.08441 0.10023 0.10546 0.10864 0.11612 0.12051 0.14123 0.15263 0.15881 0.15998 0.16003 0.16006 0.16053 0.16132 0.16263 0.16453 0.17433 0.17841 0.22046 0.23162 0.25052 0.27218 0.30048 0.30202 0.31821 0.33083 0.33139 0.33501 0.33573 0.33706 0.33773 0.33883 0.34082 0.34125 0.34286 0.34417 0.34504 0.36094 0.38748 0.40938 RFO step: Lambda=-1.11318347D-07. 1 2 3 0.00309615 0.00000478 0.00000000 0.00000266 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.32037 3.37629 3.36644 2.86916 2.81161 2.78476 2.94327 2.89855 2.90733 2.08953 2.08084 2.08411 2.08452 2.09051 2.08694 2.08991 2.08443 2.08135 2.09540 2.09001 1.60496 1.65297 1.77155 1.97532 1.88128 2.05756 1.83738 1.85795 1.86302 1.95855 1.95904 1.97645 1.87427 1.90497 1.84870 1.93519 1.96147 1.93546 1.92373 1.92356 1.93014 1.89182 1.90386 1.88992 1.93235 1.93319 1.91469 1.89651 1.89280 1.89337 1.84921 1.95752 1.93355 1.90455 1.91160 1.90626 0.12215 -1.65308 -0.48170 1.17998 -2.93568 1.72495 0.25108 2.33320 -1.83405 0.70345 -1.39561 2.80282 2.78015 0.70381 -1.43122 -0.59795 1.48182 -2.62420 -2.61178 -0.53201 1.64516 1.42215 -2.78126 -0.60410 -0.96885 1.11856 -3.07549 1.03245 3.11987 -1.07419 -3.01062 -0.92320 1.16593 1.18748 -2.99059 -0.90094 -0.81706 1.28805 -2.90548 -3.05692 -0.95181 1.13785 0.00001 -0.00004 -0.00010 -0.00011 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00040 0.00014 -0.00022 -0.00016 -0.00004 0.00001 -0.00040 0.00000 0.00001 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00009 0.00011 -0.00041 -0.00034 -0.00002 -0.00037 -0.00006 0.00028 0.00006 0.00008 0.00000 -0.00057 0.00017 0.00014 0.00007 0.00019 -0.00002 0.00008 0.00001 0.00007 -0.00010 -0.00004 -0.00002 0.00001 0.00014 -0.00007 -0.00006 -0.00004 0.00001 0.00010 0.00004 -0.00014 -0.00001 0.00004 -0.00003 -0.00275 -0.00285 0.00053 0.00044 0.00034 0.00034 0.00406 0.00392 0.00403 0.00176 0.00191 0.00176 -0.00051 -0.00059 -0.00048 -0.00366 -0.00375 -0.00358 -0.00340 -0.00349 -0.00332 -0.00351 -0.00360 -0.00343 0.00044 0.00037 0.00040 -0.00001 -0.00008 -0.00005 0.00014 0.00007 0.00010 0.00042 0.00045 0.00051 0.00066 0.00069 0.00075 0.00052 0.00055 0.00061 0.00013 -0.00007 -0.00031 -0.00026 -0.00011 0.00012 0.00009 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00012 0.00007 0.00013 0.00003 0.00021 -0.00003 0.00011 0.00013 0.00014 0.00000 -0.00013 -0.00019 -0.00016 0.00006 0.00013 -0.00012 0.00009 0.00001 0.00006 -0.00002 -0.00012 -0.00003 0.00008 0.00003 0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00015 0.00001 0.00010 -0.00003 -0.00002 0.00008 -0.00006 -0.00018 0.00003 0.00009 0.00120 0.00129 0.00001 0.00012 0.00004 -0.00010 0.00010 -0.00001 -0.00118 -0.00105 -0.00124 0.00010 0.00001 -0.00001 -0.00012 -0.00021 -0.00023 0.00026 0.00017 0.00015 0.00007 0.00006 0.00001 0.00028 0.00027 0.00022 -0.00007 -0.00008 -0.00013 0.00051 0.00055 0.00057 0.00036 0.00040 0.00042 0.00064 0.00068 0.00070 0.00053 0.00008 -0.00053 -0.00042 -0.00015 0.00013 -0.00031 -0.00005 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00006 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00011 -0.00002 0.00024 -0.00037 -0.00013 -0.00005 -0.00025 0.00007 0.00041 0.00005 -0.00006 -0.00019 -0.00073 0.00023 0.00027 -0.00005 0.00028 -0.00001 0.00014 0.00000 -0.00006 -0.00013 0.00004 0.00001 0.00002 0.00013 -0.00011 -0.00003 -0.00007 0.00005 -0.00004 0.00005 -0.00004 -0.00004 0.00003 0.00005 -0.00281 -0.00303 0.00056 0.00053 0.00154 0.00163 0.00407 0.00404 0.00407 0.00166 0.00201 0.00175 -0.00169 -0.00164 -0.00171 -0.00356 -0.00375 -0.00359 -0.00352 -0.00370 -0.00355 -0.00324 -0.00343 -0.00328 0.00051 0.00043 0.00041 0.00027 0.00019 0.00017 0.00007 -0.00001 -0.00003 0.00093 0.00100 0.00108 0.00102 0.00109 0.00117 0.00117 0.00124 0.00131 3.32090 3.37636 3.36591 2.86875 2.81146 2.78489 2.94296 2.89850 2.90732 2.08957 2.08086 2.08412 2.08454 2.09050 2.08700 2.08989 2.08445 2.08131 2.09542 2.08999 1.60485 1.65295 1.77178 1.97495 1.88115 2.05751 1.83713 1.85802 1.86343 1.95860 1.95899 1.97626 1.87355 1.90520 1.84896 1.93514 1.96175 1.93545 1.92387 1.92355 1.93008 1.89169 1.90390 1.88993 1.93238 1.93332 1.91458 1.89648 1.89273 1.89342 1.84917 1.95757 1.93351 1.90451 1.91162 1.90631 0.11934 -1.65611 -0.48114 1.18051 -2.93415 1.72658 0.25516 2.33725 -1.82999 0.70512 -1.39360 2.80458 2.77846 0.70216 -1.43294 -0.60151 1.47808 -2.62779 -2.61530 -0.53571 1.64161 1.41890 -2.78469 -0.60737 -0.96835 1.11900 -3.07508 1.03272 3.12006 -1.07402 -3.01055 -0.92321 1.16590 1.18841 -2.98959 -0.89986 -0.81603 1.28914 -2.90431 -3.05575 -0.95057 1.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000021 0.009811 0.003096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.380643e-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 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 9 6 7 8 10 11 12 13 14 15 16 17 18 19 20 1.7571 1.7867 1.7814 1.5183 1.4878 1.4736 1.5575 1.5338 1.5385 1.1057 1.1011 1.1029 1.1031 1.1063 1.1044 1.1059 1.103 1.1014 1.1088 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 10 5 5 5 12 12 13 5 5 5 15 15 16 4 4 4 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 4 5 6 9 6 7 8 7 8 8 5 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 91.9574 94.7082 101.5021 113.1774 107.7895 117.8897 105.2744 106.4529 106.7433 112.2164 112.2449 113.2425 107.3879 109.1465 105.9226 110.8781 112.3838 110.8937 110.2217 110.2118 110.5888 108.3933 109.0833 108.2843 110.7158 110.7634 109.7036 108.6621 108.4494 108.4821 105.9522 112.1574 110.7844 109.1229 109.5264 109.2209 -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 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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 3 3 4 4 5 5 5 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 6 6 9 9 6 7 8 5 10 11 18 19 20 3 10 11 3 10 11 3 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 6.9988 -94.7143 -27.5997 67.6081 -168.2023 98.8323 14.386 133.6828 -105.0834 40.305 -79.9625 160.5899 159.2907 40.3251 -82.0031 -34.2603 84.9021 -150.3557 -149.644 -30.4817 94.2606 81.4831 -159.3545 -34.6123 -55.5113 64.089 -176.2128 59.155 178.7553 -61.5465 -172.4958 -52.8955 66.8027 68.0378 -171.3485 -51.6201 -46.8139 73.7998 -166.4718 -175.1484 -54.5346 -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 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|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|20 H 1S|2S 0.74269 1.22660 0.96217 1.02009 1.11792 0.66642 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-5.6696 -3.4158 -2.6905 1.0649 -0.3069 20.2437 33.2290 -51.0215 -2.6147 9.0761 -15.6652 -1.4705 13.9067 -20.3070 -1.5783 -1110.8968 -353.0585 -354.0374 -21.0032 -18.2635 -9.6519 -28.2867 -20.1851 -21.1110 -244.4229 -255.7062 -119.7201 -7.5725 -3.1327 -7.8560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.757063 0.000000 1.786655 2.548305 0.000000 1.781442 2.602816 2.763152 0.000000 2.737229 1.518294 2.454493 3.429562 0.000000 2.651435 2.444795 1.487840 3.148291 1.557514 0.000000 3.879088 2.444808 3.765505 3.984356 1.533848 2.566149 0.000000 3.613415 2.453170 3.181949 4.752815 1.538493 2.570423 2.565566 0.000000 2.793043 4.008275 3.667967 1.473630 4.849144 4.326602 5.419589 6.122890 0.000000 3.018013 2.910929 2.124968 2.844642 2.208170 1.105734 2.638906 3.502805 3.924358 0.000000 3.587387 3.379841 2.079680 4.201352 2.223633 1.101134 3.131296 2.688438 5.280180 1.817579 0.000000 3.823565 2.642747 3.905925 3.433607 2.176792 2.808862 1.102861 3.511635 4.787005 2.465345 3.564628 0.000000 4.389708 2.715406 4.566372 4.597938 2.176829 3.521978 1.103079 2.768611 6.054275 3.700900 4.072885 1.789083 0.000000 4.727697 3.426102 4.242930 4.819646 2.184007 2.835074 1.106251 2.884164 6.197270 2.855363 3.038351 1.799405 1.790603 0.000000 3.429372 2.767316 2.852852 4.859232 2.188285 2.729683 3.518220 1.104360 6.094703 3.805247 2.731990 4.346562 3.808218 3.852547 0.000000 4.567880 3.429767 3.830093 5.565632 2.190076 2.943986 2.791950 1.105935 6.932838 3.798094 2.692276 3.833386 3.036577 2.670620 1.795643 0.000000 4.019607 2.613340 4.015633 5.170948 2.174388 3.509645 2.857492 1.103035 6.572181 4.350992 3.766255 3.810590 2.618611 3.328623 1.790895 1.792542 0.000000 3.678336 4.598832 4.593280 2.068047 5.433556 5.019050 5.730229 6.810013 1.101402 4.445781 6.002301 4.930476 6.310598 6.505816 6.917118 7.588112 7.195960 0.000000 2.914556 4.320128 4.060651 2.152593 5.372406 4.967730 6.099809 6.486132 1.108839 4.760633 5.910056 5.568578 6.630295 6.954690 6.329795 7.392319 6.844311 1.800772 0.000000 3.222121 4.562523 3.571404 2.133418 5.143027 4.290241 5.787999 6.390523 1.105985 3.826056 5.093877 5.192843 6.565057 6.419795 6.279913 7.101582 6.994419 1.802939 1.805600 0.000000 2.5811198 0.9171512 0.8593487 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15797 LenC2= 3108 LenP2D= 10661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -763.139754195493 -763.156688212147 -0.016934016654 -763.407483904604 -0.250795692457 -763.423249171409 -0.015765266806 -763.431317994491 -0.008068823081 -763.433195572502 -0.001877578011 -763.433237118215 -0.000041545713 -763.433241379267 -0.000004261052 -763.433312484738 -0.000071105471 -763.433312499829 -0.000000015091 -763.433312695394 -0.000000195565 -763.433312779694 -0.000000084301 -763.433312780789 -0.000000001095 -763.433312780824 -0.000000000034 -763.433312780832 -0.000000000009 -763.433312781 15 7.611440206391e+02 -3.021421396906e+03 8.864334609088e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400633. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74572385e-02 -4.27003369e-02 -4.66631402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.040085030 -0.003808385 0.049733557 -0.010524815 -0.014357090 0.009497552 0.001379428 0.020801376 0.007402304 -0.004680140 -0.005365210 -0.016071171 -0.020503885 -0.004066262 -0.009818086 -0.015203870 0.019919618 -0.015440993 0.005837668 -0.006560708 -0.007835083 -0.006667667 -0.002399072 0.003346800 0.012059680 -0.005335115 -0.020279197 -0.003924390 -0.004301113 -0.001518769 -0.004049127 -0.004117497 -0.003541247 0.001418909 0.003252086 0.001215525 -0.003246549 -0.002835417 0.002600500 -0.006707693 0.003748459 -0.004614149 0.001347048 0.004489679 0.002767314 -0.004898266 0.003010963 -0.005309873 0.000827357 -0.003547594 -0.001657802 0.007795301 -0.000151663 0.001151800 0.004115195 -0.002622713 0.005601700 0.005540786 0.004245660 0.002769316 0.049733557 0.011523479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.450336274133 -763.450620473545 -0.000284199412 -763.450579848716 0.000040624829 -763.450630109187 -0.000050260471 -763.450631313778 -0.000001204591 -763.450720190766 -0.000088876988 -763.450720232870 -0.000000042104 -763.450720292161 -0.000000059291 -763.450720399263 -0.000000107103 -763.450720403769 -0.000000004506 -763.450720403933 -0.000000000164 -763.450720403986 -0.000000000053 -763.450720404005 -0.000000000019 -763.450720403992 0.000000000013 -763.450720404 14 7.603786010511e+02 -2.983595003028e+03 8.681691196629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397873. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -76.438637 -18.775961 -18.772009 -18.770082 -9.972868 -9.951170 -9.943602 -9.890643 -9.888606 -6.408893 -4.626978 -4.625944 -4.620032 -0.960525 -0.909776 -0.892710 -0.727268 -0.632048 -0.628867 -0.616791 -0.540346 -0.509290 -0.441827 -0.430665 -0.415857 -0.399665 -0.394229 -0.383067 -0.377036 -0.354811 -0.346007 -0.333217 -0.317641 -0.313937 -0.283803 -0.279544 -0.270043 -0.237222 -0.227917 -0.219929 -0.040955 -0.016204 0.021032 0.053502 0.087771 0.095003 0.110604 0.117759 0.124149 0.125569 0.131898 0.162509 0.162828 0.170657 0.177208 0.179426 0.188232 0.202387 0.209297 0.228969 0.241192 0.248831 0.260948 0.277152 0.304739 0.312233 0.316566 0.334740 0.357612 0.366256 0.388786 0.390243 0.422824 0.425639 0.435536 0.466021 0.474845 0.514847 0.533611 0.666639 0.702659 0.729136 0.762878 0.792043 0.809772 0.849926 0.866348 0.901510 0.922761 0.929991 0.962795 0.964246 1.010320 1.038769 1.047825 1.058777 1.083121 1.098717 1.121080 1.134839 1.147616 1.242001 1.260582 1.271316 1.526648 1.618087 1.732577 4.627069 4.642493 4.721197 6.227522 22.448251 22.487137 22.579028 22.630242 22.636559 41.445748 41.487779 41.564454 166.578352 106.131681 29.118174 29.117814 29.118767 15.961825 15.958012 15.960076 15.955881 15.955887 15.607325 14.673207 14.672847 14.681058 2.343007 2.601173 2.760285 1.614477 1.692671 1.361095 1.636438 2.071606 1.738870 1.463993 1.297683 1.444414 1.339270 1.149962 1.273981 1.429837 1.334049 1.250036 1.281794 1.542077 1.584342 1.863027 2.169354 2.247081 2.203004 2.259458 2.323764 2.151254 2.189605 2.762994 2.314620 1.933886 1.332131 1.379680 1.239209 1.338348 1.335599 1.227640 1.310383 0.889757 1.427404 1.154816 1.188144 1.177382 1.199735 1.347821 1.354564 1.372972 1.371814 1.852918 1.240422 1.628724 1.375105 2.264987 1.796716 1.583077 2.030916 2.487348 2.301665 2.241191 2.257226 2.161670 2.093603 2.243750 2.153945 2.105457 2.686013 2.457557 2.649451 2.521338 2.790772 2.848915 2.789703 2.968846 2.925326 3.079685 2.991441 3.055358 3.017227 2.798558 2.670178 2.627164 2.695645 2.651931 2.685151 2.708850 2.704005 2.702124 2.781919 3.020617 2.808427 4.932919 4.999545 5.406414 11.466975 11.454116 11.464456 25.389657 57.415825 57.392626 57.395578 57.392012 57.379375 105.852951 105.847089 105.845288 431.345457 7.603786010511D+02 PT1013.100S 2018-03-15T13:05:33.000+01:00 Mulliken charges: 1 1 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|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|20 H 1S|2S 0.74278 1.22646 0.96421 1.01847 1.13038 0.71683 1.82482 1.82043 1.83127 0.16769 0.16955 0.16554 0.47682 0.41218 0.56741 0.19870 0.14999 0.37835 1.13252 0.85926 0.94589 0.96874 1.04260 1.12915 1.20223 0.35557 0.45829 0.46283 1.13254 0.85923 0.95139 0.94534 1.14320 1.12132 1.10238 0.41911 0.44017 0.38359 1.13249 0.85935 0.94397 0.94510 0.97937 1.25491 1.14691 0.25914 0.52829 0.47200 1.17461 0.81394 0.75666 0.44024 0.79557 0.81394 0.85608 -0.01479 0.01589 0.02168 1.17444 0.81411 0.74570 0.64508 0.85808 0.91540 0.80545 0.16213 0.15356 0.12167 1.17424 0.81431 0.72711 0.69429 0.93375 0.91340 0.87023 0.23238 0.20154 0.14179 1.17424 0.81430 0.72743 0.68745 0.87742 0.93453 0.90307 0.14371 0.24509 0.18883 1.17438 0.81448 0.74776 0.66627 0.70646 0.95259 0.96521 0.07037 0.19984 0.20450 0.51241 0.25053 0.51326 0.25463 0.50797 0.24570 0.50873 0.25870 0.50809 0.28941 0.50881 0.25648 0.50888 0.28663 0.50815 0.25282 0.51243 0.24513 0.51177 0.27681 0.51316 0.26035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O C C C C C H H H H H H H H H H H 1.038129 -0.557070 -0.498276 -0.521532 0.326193 -0.395621 -0.703030 -0.696066 -0.501859 0.237056 0.232109 0.246329 0.232576 0.202500 0.234715 0.204487 0.239025 0.242439 0.211415 0.226482 0.00000 -3.23629846e-02 3.01042837e-01 -3.63616993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0823 0.7652 -0.9242 1.2027 -49.3237 -67.2309 -61.8375 -0.4193 2.6997 -1.7419 10.1404 -7.7669 -2.3735 -0.4193 2.6997 -1.7419 26.8169 66.1928 -48.5078 -4.2022 19.5893 -14.3681 -0.0166 19.4191 -21.1692 -1.5218 -1208.2865 -352.6294 -390.9137 -33.5553 -46.5810 -20.9004 -11.8608 -55.2425 -8.9894 -270.1404 -283.7847 -124.8355 -4.9689 -15.0914 -11.0087 0 -763.4507204 2.328E-9 4.307E-5 7.5391076,-5.7744877,-1.7646198,-0.3117185,2.007151,-1.2950262 C01 [X(C5H11O3P1)] -0.032363 0.3010428 -0.363617 @ 0.000089019 0.000020064 -0.000085935 -0.000090220 0.000053067 -0.000059129 -0.000085867 -0.000080590 -0.000017278 -0.000099368 0.000033387 0.000058855 0.000117640 -0.000087491 0.000123583 0.000058018 0.000055056 0.000010723 -0.000017755 0.000028285 0.000000498 -0.000016908 0.000011402 -0.000043757 0.000048481 0.000007954 0.000010325 -0.000007545 -0.000011889 -0.000014940 -0.000005210 0.000001278 -0.000025322 -0.000001317 -0.000023193 -0.000001414 0.000003694 -0.000013317 0.000006017 -0.000002658 -0.000002619 0.000007433 0.000003166 0.000011908 0.000012308 0.000000743 -0.000006229 0.000000872 0.000011823 -0.000002907 0.000014635 -0.000005691 -0.000002196 0.000013773 0.000002341 0.000008407 0.000005975 -0.000002387 -0.000000379 -0.000017222 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271737 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.025461 0 1 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19032.inp" -scrdir="/scratch/" chk=000271737-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 000271737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000307 0.000062 0.112440 0.029139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.5965715971 120 272 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.757063 0.000000 1.786654 2.548305 0.000000 1.781442 2.602816 2.763152 0.000000 2.737229 1.518295 2.454493 3.429562 0.000000 2.651435 2.444795 1.487841 3.148291 1.557514 0.000000 3.879088 2.444808 3.765506 3.984356 1.533849 2.566149 0.000000 3.613415 2.453170 3.181950 4.752815 1.538493 2.570423 2.565566 0.000000 2.793043 4.008275 3.667966 1.473630 4.849145 4.326602 5.419589 6.122890 0.000000 3.018013 2.910929 2.124968 2.844643 2.208170 1.105734 2.638906 3.502804 3.924358 0.000000 3.587387 3.379840 2.079680 4.201352 2.223633 1.101134 3.131296 2.688438 5.280180 1.817579 0.000000 3.823565 2.642747 3.905925 3.433607 2.176793 2.808862 1.102862 3.511635 4.787006 2.465345 3.564627 0.000000 4.389708 2.715406 4.566372 4.597938 2.176829 3.521978 1.103079 2.768611 6.054274 3.700900 4.072885 1.789084 0.000000 4.727696 3.426101 4.242930 4.819646 2.184006 2.835074 1.106250 2.884163 6.197270 2.855363 3.038351 1.799405 1.790603 0.000000 3.429373 2.767316 2.852852 4.859232 2.188285 2.729683 3.518220 1.104360 6.094703 3.805247 2.731991 4.346562 3.808218 3.852547 0.000000 4.567879 3.429767 3.830094 5.565632 2.190075 2.943986 2.791950 1.105935 6.932838 3.798094 2.692277 3.833385 3.036577 2.670619 1.795643 0.000000 4.019607 2.613339 4.015633 5.170948 2.174387 3.509645 2.857492 1.103036 6.572180 4.350992 3.766255 3.810590 2.618611 3.328623 1.790895 1.792542 0.000000 3.678336 4.598832 4.593280 2.068047 5.433557 5.019050 5.730230 6.810014 1.101402 4.445781 6.002301 4.930477 6.310598 6.505817 6.917119 7.588112 7.195960 0.000000 2.914556 4.320128 4.060650 2.152593 5.372406 4.967730 6.099809 6.486132 1.108838 4.760632 5.910055 5.568577 6.630294 6.954690 6.329795 7.392318 6.844310 1.800771 0.000000 3.222121 4.562523 3.571404 2.133418 5.143027 4.290241 5.787999 6.390524 1.105985 3.826056 5.093877 5.192843 6.565057 6.419795 6.279913 7.101582 6.994419 1.802940 1.805599 0.000000 C5H11O3P 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 0 139.025461 AuxInfo=1/0/N:7,8,9,6,5,4,3,2,1/E:(1,2)/rA:20POOOCCCCCHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.5811201 0.9171512 0.8593487 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= 3240 NPrTT= 15797 LenC2= 3108 LenP2D= 10661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -763.142770941500 -763.087698978132 0.055071963369 -763.398482846362 -0.310783868230 -763.424896638161 -0.026413791799 -763.445644231929 -0.020747593768 -763.450465804891 -0.004821572962 -763.450577972920 -0.000112168029 -763.450590771218 -0.000012798298 -763.450591702598 -0.000000931380 -763.450696019487 -0.000104316889 -763.450696126285 -0.000000106798 -763.450696180336 -0.000000054051 -763.450696313173 -0.000000132838 -763.450696319844 -0.000000006671 -763.450696320217 -0.000000000372 -763.450696320270 -0.000000000053 -763.450696320285 -0.000000000015 -763.450696320282 0.000000000002 -763.450696320 18 7.603786951550e+02 -2.983595348393e+03 8.681693853206e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398073. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27392155. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 1.20D+02 3.83D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 4.34D+01 1.05D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 9.44D-02 7.82D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 3.58D-05 6.93D-04. 31 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 1.98D-09 4.54D-06. 4 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 2.26D-13 6.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.632 1.935 75.560 -2.202 1.289 72.515 164.574 5.303 136.052 -3.872 -6.099 131.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT451.900S 2018-03-15T13:07:37.000+01:00 -76.43863 -18.77595 -18.77200 -18.77008 -9.97286 -9.95117 -9.94361 -9.89064 -9.88861 -6.40888 -4.62697 -4.62594 -4.62002 -0.96052 -0.90978 -0.89270 -0.72726 -0.63205 -0.62886 -0.61679 -0.54034 -0.50929 -0.44182 -0.43066 -0.41585 -0.39967 -0.39423 -0.38307 -0.37704 -0.35481 -0.34600 -0.33321 -0.31764 -0.31393 -0.28380 -0.27954 -0.27004 -0.23722 -0.22791 -0.21993 -0.04097 -0.01617 0.02105 0.05351 0.08777 0.09501 0.11061 0.11776 0.12415 0.12557 0.13189 0.16251 0.16282 0.17066 0.17723 0.17942 0.18824 0.20239 0.20929 0.22897 0.24118 0.24884 0.26095 0.27715 0.30474 0.31223 0.31656 0.33476 0.35762 0.36626 0.38880 0.39025 0.42283 0.42563 0.43554 0.46605 0.47492 0.51486 0.53353 0.66666 0.70266 0.72913 0.76291 0.79203 0.80979 0.84993 0.86637 0.90151 0.92276 0.92998 0.96281 0.96425 1.01032 1.03877 1.04784 1.05877 1.08313 1.09872 1.12108 1.13484 1.14762 1.24200 1.26058 1.27132 1.52666 1.61810 1.73257 4.62709 4.64254 4.72118 6.22753 22.44825 22.48714 22.57903 22.63025 22.63656 41.44575 41.48779 41.56446 166.57836 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 P O O O C C C C C H H H H H H H H H H H 1.038228 -0.557087 -0.498293 -0.521549 0.326070 -0.395562 -0.703092 -0.696036 -0.501857 0.237035 0.232116 0.246344 0.232603 0.202522 0.234707 0.204491 0.239042 0.242442 0.211404 0.226475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O C C C C C 1.038228 -0.557087 -0.498293 -0.521549 0.326070 0.073589 -0.021622 -0.017798 0.178463 0.00000 -5.13484284e-02 1.30214897e-01 4.51962776e-01 1.10631841e+02 1.93463717e+00 7.55600533e+01 -2.20194634e+00 1.28903480e+00 7.25146548e+01 -12.6740 -12.4382 -0.0011 0.0013 0.0013 3.5680 43.7924 59.3238 95.3479 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 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 43.6439 59.2665 95.3421 144.5049 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