Gaussian 09 GINC-KIMIK2122 CBGUSER 000121720 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.05636099999992 0 1 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6179.inp" -scrdir="/scratch/" chk=000121720.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121720 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 5 7 9 10 8 11 7 8 15 16 12 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 1.6239 1.6237 1.5054 1.7823 1.4173 1.4172 1.4112 1.4249 1.2232 1.5026 1.0948 1.0948 1.5139 1.0937 1.0941 1.5138 1.0941 1.0944 1.5139 1.0957 1.0958 1.0934 1.095 1.095 1.0935 1.0951 1.095 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 8 1 1 6 4 4 4 7 7 15 2 2 2 12 12 17 3 3 3 13 13 19 4 4 4 14 14 21 9 9 9 23 23 24 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 9 10 11 6 8 8 7 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.0675 112.2698 107.5801 112.8093 107.8305 112.6897 119.7906 118.742 111.9194 116.549 118.5619 124.8891 110.374 110.1555 110.1896 108.0668 108.0043 109.9994 109.0116 109.9282 109.406 109.8593 109.9304 108.6943 109.0145 109.7274 109.1733 110.1818 110.0409 108.6874 109.0119 109.6617 109.6553 109.7545 109.7556 108.9903 110.9481 110.6097 110.589 108.8353 108.8394 106.9068 110.9423 110.6258 110.5765 108.8445 108.8401 106.8991 110.9522 110.6116 110.605 108.838 108.8321 106.8884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 11 11 11 8 8 8 1 1 1 6 6 6 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 7 7 7 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 6 8 6 8 6 8 12 17 18 13 19 20 7 15 16 14 21 22 4 15 16 4 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 53.7807 175.4556 -60.0029 66.3979 -54.9115 179.9993 115.6295 -64.2961 5.0777 -174.8478 -120.0827 59.9918 179.998 -59.5301 59.757 179.9964 -59.2573 59.7591 -179.9988 -60.7425 60.8008 -179.9989 -59.8178 59.8224 179.158 58.6423 -60.3236 -0.7609 -121.2766 119.7575 -179.8136 -58.9295 59.311 59.6723 -179.4436 -61.2032 -59.8961 60.9879 179.2284 -179.7543 -58.8515 59.3816 59.7783 -179.3189 -61.0858 -60.053 60.8498 179.0829 179.9973 -59.1112 59.1176 59.8734 -179.2351 -61.0063 -59.8859 61.0056 179.2344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 186 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6722 LenP2D= 21117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00249 0.00311 0.00560 0.00589 0.00592 0.00777 0.01334 0.01397 0.01518 0.02191 0.02720 0.05483 0.05521 0.05608 0.05657 0.05717 0.05728 0.05733 0.05773 0.05780 0.05795 0.05825 0.05830 0.06361 0.07189 0.07813 0.09979 0.11061 0.11319 0.11347 0.11402 0.12122 0.13336 0.13568 0.13577 0.13622 0.14309 0.14723 0.15974 0.16000 0.16004 0.16007 0.16014 0.16023 0.16054 0.16066 0.16313 0.20080 0.21905 0.22076 0.22089 0.22369 0.24652 0.24901 0.25406 0.25811 0.27536 0.30993 0.31060 0.31291 0.32120 0.34144 0.34168 0.34220 0.34231 0.34240 0.34244 0.34248 0.34255 0.34312 0.34335 0.34354 0.34370 0.34377 0.34418 0.34426 0.34748 0.35072 0.39447 0.40408 0.42655 0.43428 0.44408 0.45307 0.66676 0.95333 RFO step: Lambda=-2.21524230D-08. 1 2 0.00115920 0.00000089 0.00000057 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.28541 3.30063 3.01376 3.70843 2.83469 2.82881 2.72377 2.79512 2.34032 2.86054 2.11042 2.11140 2.88309 2.09056 2.08872 2.88290 2.09174 2.09075 2.88441 2.10162 2.10135 2.09039 2.08458 2.08479 2.08996 2.08454 2.08485 2.08828 2.08471 2.08467 1.84867 1.95424 1.85828 2.02209 1.73648 2.02221 2.11051 2.06319 1.95731 2.11017 1.94518 2.22755 1.92549 1.97170 1.96715 1.87793 1.87524 1.84068 1.85076 1.90578 1.89193 1.95843 1.95577 1.89919 1.85634 1.89664 1.90128 1.95046 1.95826 1.89914 1.86736 1.91116 1.91155 1.94188 1.94222 1.88954 1.91660 1.92946 1.93534 1.89286 1.89696 1.89170 1.91694 1.93229 1.93355 1.89432 1.89345 1.89233 1.92534 1.92776 1.92804 1.89581 1.89613 1.88987 0.74141 2.96086 -1.09571 1.56988 -0.60812 -2.78852 0.77026 -2.34784 -1.14688 2.01821 2.95598 -0.16211 -2.86064 -0.74704 1.31952 2.90519 -1.27562 0.79102 3.14038 -1.04015 1.04423 3.13998 -1.03668 1.03283 3.11140 0.95339 -1.02113 -0.00473 -2.16275 2.14592 -3.11454 -1.02663 1.07194 1.08934 -3.10593 -1.00737 -1.05346 1.03445 3.13301 3.12354 -1.06794 1.03211 1.05626 -3.13522 -1.03517 -1.08240 1.00931 3.10936 -3.14100 -1.04491 1.04552 1.05533 -3.13177 -1.04135 -1.05347 1.04262 3.13304 -0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00006 0.00007 -0.00006 0.00011 0.00007 -0.00002 0.00002 0.00005 -0.00002 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00012 0.00027 -0.00010 -0.00010 -0.00012 -0.00019 -0.00009 0.00000 0.00009 -0.00012 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00007 0.00004 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00009 0.00071 0.00067 0.00094 0.00032 0.00032 0.00037 0.00036 0.00062 0.00062 -0.00109 -0.00111 -0.00108 0.00075 0.00077 0.00074 -0.00084 -0.00090 -0.00084 0.00008 0.00008 0.00008 -0.00009 -0.00004 -0.00007 -0.00010 -0.00004 -0.00008 -0.00004 -0.00004 -0.00002 0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00009 -0.00008 -0.00009 -0.00014 -0.00013 -0.00014 -0.00008 -0.00007 -0.00009 -0.00021 -0.00019 -0.00020 -0.00017 -0.00016 -0.00017 -0.00021 -0.00020 -0.00021 -0.00006 0.00006 -0.00002 -0.00006 0.00002 -0.00009 0.00003 -0.00007 0.00002 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00012 0.00003 -0.00003 -0.00006 0.00019 0.00005 -0.00001 0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00008 -0.00004 0.00004 0.00002 0.00006 0.00001 -0.00002 0.00007 0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00039 0.00039 0.00039 -0.00036 -0.00032 -0.00025 0.00034 0.00008 0.00034 0.00008 0.00035 0.00010 -0.00060 -0.00065 -0.00065 0.00056 0.00054 0.00056 -0.00015 -0.00015 -0.00022 0.00001 0.00001 -0.00001 0.00036 0.00037 0.00040 0.00009 0.00009 0.00012 -0.00024 -0.00024 -0.00024 -0.00015 -0.00015 -0.00015 -0.00022 -0.00021 -0.00021 0.00003 0.00005 0.00006 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00006 -0.00004 -0.00004 -0.00002 -0.00007 -0.00007 -0.00005 0.00002 0.00001 0.00003 -0.00012 0.00013 -0.00008 0.00005 0.00010 -0.00010 0.00005 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00039 -0.00007 -0.00013 -0.00018 0.00000 -0.00004 -0.00001 0.00013 -0.00007 -0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00007 -0.00002 -0.00009 -0.00011 0.00008 0.00004 0.00003 0.00004 -0.00002 0.00011 0.00001 -0.00004 0.00001 -0.00007 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00045 0.00035 0.00048 0.00035 0.00035 0.00070 0.00066 0.00040 0.00071 0.00045 0.00097 0.00072 -0.00170 -0.00176 -0.00173 0.00131 0.00131 0.00130 -0.00098 -0.00105 -0.00106 0.00009 0.00009 0.00007 0.00028 0.00033 0.00033 -0.00001 0.00004 0.00004 -0.00029 -0.00028 -0.00026 -0.00012 -0.00012 -0.00009 -0.00023 -0.00022 -0.00019 -0.00005 -0.00003 -0.00003 -0.00015 -0.00013 -0.00013 -0.00004 -0.00002 -0.00002 -0.00024 -0.00023 -0.00022 -0.00024 -0.00022 -0.00022 -0.00020 -0.00018 -0.00018 3.28529 3.30077 3.01368 3.70848 2.83479 2.82871 2.72382 2.79510 2.34033 2.86056 2.11044 2.11138 2.88308 2.09056 2.08873 2.88292 2.09176 2.09076 2.88443 2.10164 2.10136 2.09040 2.08457 2.08478 2.08996 2.08455 2.08487 2.08828 2.08471 2.08467 1.84857 1.95433 1.85867 2.02202 1.73635 2.02203 2.11051 2.06314 1.95730 2.11030 1.94511 2.22751 1.92545 1.97169 1.96717 1.87790 1.87531 1.84066 1.85067 1.90567 1.89202 1.95847 1.95581 1.89923 1.85632 1.89675 1.90130 1.95042 1.95827 1.89907 1.86737 1.91115 1.91158 1.94187 1.94221 1.88951 1.91660 1.92948 1.93531 1.89286 1.89695 1.89173 1.91694 1.93232 1.93354 1.89432 1.89344 1.89232 1.92533 1.92779 1.92802 1.89581 1.89613 1.88987 0.74186 2.96121 -1.09523 1.57023 -0.60777 -2.78782 0.77092 -2.34744 -1.14618 2.01865 2.95696 -0.16140 -2.86234 -0.74880 1.31779 2.90650 -1.27431 0.79232 3.13940 -1.04120 1.04317 3.14007 -1.03659 1.03290 3.11168 0.95371 -1.02081 -0.00474 -2.16270 2.14596 -3.11482 -1.02691 1.07168 1.08923 -3.10605 -1.00746 -1.05368 1.03423 3.13282 3.12349 -1.06797 1.03208 1.05610 -3.13535 -1.03530 -1.08244 1.00929 3.10933 -3.14124 -1.04514 1.04530 1.05509 -3.13200 -1.04156 -1.05367 1.04243 3.13287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.004550 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.198827e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 5 7 9 10 8 11 7 8 15 16 12 17 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 1.7386 1.7466 1.5948 1.9624 1.5001 1.4969 1.4414 1.4791 1.2384 1.5137 1.1168 1.1173 1.5257 1.1063 1.1053 1.5256 1.1069 1.1064 1.5264 1.1121 1.112 1.1062 1.1031 1.1032 1.106 1.1031 1.1033 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 8 1 1 6 4 4 4 7 7 15 2 2 2 12 12 17 3 3 3 13 13 19 4 4 4 14 14 21 9 9 9 23 23 24 10 10 10 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 5 7 5 7 7 9 10 11 6 8 8 7 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.9208 111.9697 106.4719 115.8572 99.4929 115.8642 120.9233 118.2118 112.1456 120.904 111.4506 127.6294 110.3223 112.9702 112.7094 107.5972 107.4434 105.4631 106.0408 109.193 108.3999 112.2099 112.0576 108.8156 106.3603 108.6697 108.9355 111.7531 112.1998 108.8125 106.9918 109.5013 109.5235 111.2614 111.2807 108.2625 109.8133 110.5498 110.8865 108.4532 108.6877 108.3866 109.8326 110.712 110.7844 108.5363 108.4865 108.4225 110.3136 110.4527 110.4686 108.622 108.6405 108.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 11 11 11 8 8 8 1 1 1 6 6 6 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 7 7 7 7 7 7 9 9 9 10 10 10 8 8 8 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 10 10 10 6 8 6 8 6 8 12 17 18 13 19 20 7 15 16 14 21 22 4 15 16 4 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 42.4798 169.6448 -62.7794 89.9474 -34.8424 -159.7703 44.1324 -134.5212 -65.7116 115.6347 169.3653 -9.2883 -163.9029 -42.802 75.603 166.455 -73.0878 45.3222 179.9308 -59.596 59.8302 179.9076 -59.3973 59.1768 178.2703 54.625 -58.5067 -0.271 -123.9163 122.952 -178.4497 -58.8214 61.4175 62.4149 -177.9568 -57.7179 -60.3587 59.2696 179.5085 178.9656 -61.1883 59.1355 60.519 -179.6348 -59.311 -62.017 57.8291 178.153 -179.9659 -59.8689 59.9037 60.4657 -179.4373 -59.6647 -60.3595 59.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.05636099999992 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623873 0.000000 1.623740 2.542799 0.000000 4.054835 4.620088 5.137417 0.000000 1.505366 2.599208 2.607262 4.661184 0.000000 2.573286 3.606774 2.864409 2.712439 3.621645 0.000000 1.782335 2.749920 2.754193 2.392802 2.740945 1.223193 0.000000 2.827576 3.363495 4.145085 1.411181 3.366337 2.420001 1.502553 0.000000 2.632949 1.417251 2.996547 4.898677 3.907790 3.778068 3.244381 3.910578 0.000000 2.618789 3.100618 1.417192 6.485249 3.135661 4.280617 4.094825 5.391502 3.576747 0.000000 5.176982 5.545172 6.423263 1.424850 5.586162 4.133398 3.679291 2.350072 5.857916 7.718260 0.000000 3.930931 2.387129 4.372690 5.932693 4.970020 5.224921 4.596510 4.957466 1.513902 4.657336 6.658353 0.000000 3.923404 4.423658 2.387059 7.455966 4.529540 4.958399 5.105219 6.527653 4.562869 1.513822 8.780042 5.621700 0.000000 6.436297 6.867519 7.513821 2.393182 6.928975 4.914574 4.781936 3.672480 7.016015 8.874019 1.513856 7.836217 9.799211 0.000000 3.016111 2.979917 4.409146 2.062669 3.665223 3.103962 2.115765 1.094767 3.399272 5.541647 2.619048 4.189142 6.748501 4.005187 0.000000 3.028765 3.741585 4.471656 2.063101 3.039958 3.095534 2.114971 1.094784 4.590068 5.604158 2.620025 5.583282 6.833060 4.006027 1.793569 0.000000 2.883968 2.064348 2.610974 5.530554 4.215818 3.892345 3.638889 4.610257 1.093736 3.006816 6.630982 2.147825 3.718758 7.706354 4.281936 5.293720 0.000000 2.877781 2.058209 3.366415 4.108598 4.254614 3.240038 2.825857 3.351862 1.094150 4.262569 5.068151 2.149034 5.155918 6.110580 2.839709 4.219977 1.777796 0.000000 2.859987 2.725783 2.062088 6.765828 3.451378 4.790027 4.442623 5.596148 3.081352 1.094086 7.915541 3.884417 2.152091 9.136508 5.530674 5.859861 2.527401 3.970988 0.000000 2.855410 3.545898 2.055426 6.789763 2.804751 4.744999 4.435340 5.627465 4.336852 1.094358 7.960533 5.356573 2.150517 9.172664 5.854585 5.627625 3.944231 5.032781 1.778174 0.000000 5.322852 5.811417 6.674771 2.069132 5.429998 4.587797 3.996002 2.608473 6.357741 7.906527 1.095689 7.158578 9.048492 2.147919 2.990449 2.397731 7.152399 5.701297 8.141032 7.999935 0.000000 5.315076 5.354838 6.632490 2.069114 5.800762 4.592896 3.995938 2.608447 5.563394 7.861741 1.095769 6.139050 8.984230 2.147993 2.396582 2.991547 6.442885 4.775729 7.907841 8.159526 1.783992 0.000000 4.774574 3.342937 5.015680 6.429011 5.940145 5.695813 5.244185 5.628596 2.161289 5.311437 7.150304 1.093441 6.058879 8.191559 4.855314 6.375986 2.494407 2.497106 4.546992 6.129342 7.772219 6.588864 0.000000 4.202973 2.646279 4.988483 5.683792 5.077736 5.486873 4.697169 4.718989 2.158226 5.385827 6.195312 1.094993 6.493923 7.415802 3.794174 5.278903 3.061724 2.499860 4.661427 5.958244 6.648853 5.550207 1.779810 0.000000 4.204950 2.648942 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0.97747 0.87942 0.76700 0.18273 0.05882 0.06455 1.17432 0.81426 0.74743 0.58000 0.69605 0.97593 0.94909 0.00116 0.15520 0.12535 1.17435 0.81423 0.74929 0.56770 0.77438 0.93091 0.91243 0.00922 0.15648 0.12895 1.17419 0.81433 0.72762 0.66815 0.93830 0.86440 0.93222 0.22955 0.10897 0.20478 1.17419 0.81433 0.72806 0.66792 0.90762 0.92971 0.89733 0.17113 0.21740 0.15987 1.17419 0.81433 0.72786 0.67121 0.88965 0.93617 0.91060 0.15154 0.22586 0.18066 0.51301 0.25906 0.50944 0.23392 0.52069 0.24683 0.52341 0.26592 0.52240 0.26696 0.51805 0.23814 0.52225 0.28178 0.52287 0.28819 0.51153 0.27395 0.51205 0.25946 0.51149 0.25469 0.51167 0.27643 0.51132 0.24953 0.51265 0.26401 0.51216 0.27944 0.51189 0.25601 0.51152 0.25210 -0.4510 4.0253 -1.0280 4.1789 -70.8461 -91.3081 -104.3161 -2.1005 -9.9528 -3.2968 17.9773 -2.4846 -15.4927 -2.1005 -9.9528 -3.2968 -25.5246 4.4176 -30.3243 0.0229 -2.2503 7.1596 -16.6196 9.3267 -8.4711 1.7514 -3770.0423 -1060.3391 -525.5423 -48.3415 -21.5547 24.7105 0.0889 -19.1199 15.8648 -874.4563 -798.8444 -274.0631 -5.3035 -10.5708 12.3665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.05636099999992 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.738564 0.000000 1.746621 2.781946 0.000000 4.190691 5.255134 5.007677 0.000000 1.594811 2.764169 2.832634 4.656259 0.000000 2.807364 3.304951 3.305009 2.795163 4.127689 0.000000 1.962418 2.967907 2.834142 2.425777 3.020776 1.238445 0.000000 2.883598 4.136699 3.862047 1.441357 3.220057 2.472711 1.513731 0.000000 2.820133 1.500053 3.196922 5.816377 4.151563 3.313625 3.518731 4.938782 0.000000 2.786311 3.622565 1.496943 6.315072 3.257852 4.799874 4.242015 5.079546 4.111197 0.000000 5.303454 6.475701 6.164649 1.479116 5.404646 4.269320 3.762339 2.423347 7.189426 7.337057 0.000000 4.062151 2.417144 4.484327 7.182383 5.119925 4.754019 4.949732 6.296687 1.525665 5.088639 8.518415 0.000000 4.058036 4.936012 2.419653 6.983734 4.634148 5.484780 5.110285 5.918605 5.126052 1.525567 7.986077 6.135892 0.000000 6.581748 7.623719 7.346208 2.416013 6.853003 5.018170 4.836936 3.728838 8.145912 8.601117 1.526367 9.468253 9.135574 0.000000 2.969487 4.045894 4.319650 2.140348 2.883507 3.171662 2.135592 1.116785 5.079123 5.407763 2.726967 6.275280 6.450561 4.114801 0.000000 3.004013 4.560352 3.652562 2.137596 3.080310 3.165516 2.133946 1.117303 5.437056 4.668742 2.725095 6.828541 5.382690 4.112840 1.777903 0.000000 2.937925 2.136613 2.662353 6.058897 4.362191 3.451664 3.700883 5.170612 1.106277 3.478910 7.454915 2.197154 4.266550 8.410367 5.490587 5.493174 0.000000 3.172870 2.125688 3.677334 5.275557 4.593190 2.691613 3.209362 4.636825 1.105304 4.840960 6.693275 2.194519 5.752438 7.493887 4.856024 5.301292 1.798413 0.000000 3.113785 3.406212 2.127650 7.025996 3.602054 5.247756 4.781442 5.762833 3.782111 1.106900 8.114392 4.468506 2.191857 9.381080 5.974122 5.498157 3.168848 4.690958 0.000000 2.896604 3.972325 2.130678 6.307571 2.790966 5.233926 4.441643 4.984082 4.782757 1.106378 7.153178 5.728568 2.197020 8.515775 5.171204 4.433557 4.335031 5.500402 1.799758 0.000000 5.418840 6.804845 6.083625 2.126710 5.375740 4.723532 4.079276 2.680706 7.586934 7.113055 1.112130 8.969161 7.645998 2.190377 3.078015 2.502260 7.729166 7.207793 7.986746 6.836826 0.000000 5.399415 6.466515 6.511565 2.126884 5.264251 4.726529 4.079255 2.679260 7.330787 7.625485 1.111986 8.549415 8.442372 2.190511 2.503095 3.075934 7.726966 6.881746 8.326354 7.343748 1.802338 0.000000 4.937921 3.394220 5.134976 7.790404 6.123199 5.198285 5.612797 7.032360 2.166888 5.755173 9.184059 1.106189 6.610848 10.019772 7.115623 7.592523 2.553756 2.537797 5.124714 6.518221 9.667491 9.292104 0.000000 4.378626 2.649551 5.157917 7.208502 5.257684 5.013413 5.152631 6.367519 2.173944 5.831460 8.474196 1.103111 7.001999 9.403964 6.184450 7.012522 3.108728 2.540541 5.254606 6.333601 9.017820 8.380868 1.792483 0.000000 4.230271 2.676577 4.506977 7.808913 5.081259 5.463297 5.482660 6.778883 2.178279 4.781728 9.098456 1.103222 5.858392 10.156803 6.709299 7.173893 2.538906 3.109881 3.977279 5.376241 9.452388 9.099930 1.795213 1.789326 0.000000 4.917018 5.711246 3.395183 7.992806 5.271267 6.562450 6.133415 6.878094 5.944687 2.166877 8.929412 6.791680 1.105959 10.120887 7.336139 6.278581 5.089940 6.671532 2.535221 2.551181 8.527741 9.344742 7.265945 7.670051 6.359313 0.000000 4.249300 5.419691 2.676271 6.538600 4.756129 5.392990 4.974705 5.577043 5.690122 2.175893 7.430589 6.859772 1.103092 8.536033 6.213715 4.905040 4.880093 6.164703 3.106923 2.536672 6.982256 7.968925 7.352015 7.671821 6.698361 1.793218 0.000000 4.386527 5.009675 2.660166 7.210494 5.263218 5.383971 5.259296 6.261464 4.869251 2.176931 8.336765 5.843908 1.103257 9.374739 6.877212 5.864658 3.872316 5.440534 2.540607 3.110943 8.089152 8.860757 6.145994 6.802130 5.637681 1.792790 1.789744 0.000000 7.457799 8.556432 8.248142 3.390131 7.559845 6.083568 5.809792 4.574920 9.163731 9.432940 2.173040 10.471670 9.960542 1.105069 4.830301 4.828949 9.440000 8.542807 10.244239 9.256865 2.537822 2.537355 11.059921 10.372810 11.131876 10.905858 9.309399 10.267339 0.000000 6.746549 7.561190 7.638677 2.663880 7.120598 4.961321 4.941265 4.016456 7.993620 8.974930 2.173383 9.227940 9.596120 1.103179 4.293992 4.647399 8.364198 7.243158 9.662703 8.959924 3.105633 2.534519 9.729718 9.074198 9.997160 10.616614 9.091877 9.760257 1.793529 0.000000 6.762519 7.850872 7.280845 2.664400 7.203070 4.959393 4.941974 4.017878 8.228114 8.547810 2.173571 9.615873 8.909750 1.103161 4.650214 4.292569 8.367022 7.552082 9.374515 8.553063 2.534069 3.105805 10.086896 9.661774 10.317228 9.911366 8.248311 9.071865 1.793723 1.788147 0.000000 0.7653626 0.2826484 0.2410731 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 36929 LenC2= 6607 LenP2D= 20482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1030.83602133268 -1030.97526231363 -0.139240980944 -1031.08718660558 -0.111924291951 -1028.73575907432 2.351427531259 -1031.19718246255 -2.461423388234 -1031.27311812364 -0.075935661088 -1031.31912897634 -0.046010852695 -1031.37320126851 -0.054072292168 -1031.38321551574 -0.010014247233 -1031.38353671669 -0.000321200948 -1031.38355629846 -0.000019581774 -1031.38356034569 -0.000004047231 -1031.38358892880 -0.000028583107 -1031.38358761823 0.000001310565 -1031.38358928479 -0.000001666554 -1031.38358926949 0.000000015297 -1031.38358929201 -0.000000022521 -1031.38358929401 -0.000000001997 -1031.38358929424 -0.000000000233 -1031.38358929426 -0.000000000015 -1031.38358929425 0.000000000005 -1031.38358929 21 1.028840891898e+03 -4.677463819228e+03 1.492263073284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77423611e-01 1.58369237e+00 -4.04441784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004637371 -0.007055740 0.000632506 0.005726863 0.046852456 0.029388327 -0.002771362 -0.020118030 -0.052187148 0.005991320 -0.015247734 -0.026165057 -0.000157265 -0.031234312 0.087108459 -0.011357406 -0.024778965 -0.041038850 -0.022094770 0.005797173 -0.010676155 0.003664369 -0.003784265 0.002259729 0.004111334 0.023072383 -0.023245265 0.033532767 -0.004107333 0.007660796 -0.018006416 0.003853368 0.003592806 -0.000264787 0.002305531 0.006220598 -0.003684533 -0.002426552 -0.006596648 0.000857821 -0.003562379 -0.005843635 0.004679140 0.013402552 0.007777655 0.003054049 0.000013698 0.015070956 0.004900864 -0.004435417 -0.007346066 -0.007949643 -0.000663136 -0.008951156 0.003355018 0.009425362 0.003587071 0.001565569 -0.002246599 0.008508597 -0.001716878 -0.002028639 0.011776539 0.000119457 0.011731026 0.003950782 0.000396283 0.003177855 -0.006268398 -0.005015549 0.002720670 0.002316370 0.005749621 0.000355368 0.001747171 0.006482073 0.000721982 0.002716953 -0.000751833 -0.005742758 0.000536955 0.000426884 0.003762375 -0.005270473 -0.005540947 0.002495189 0.003003741 0.000284123 0.003575380 -0.004981076 -0.000948796 -0.005830509 0.000713917 0.087108459 0.015831120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.43449702063 -1031.43452372853 -0.000026707896 -1031.43452247528 0.000001253248 -1031.43452404032 -0.000001565038 -1031.43452403530 0.000000005018 -1031.43452405487 -0.000000019566 -1031.43452405557 -0.000000000703 -1031.43452405565 -0.000000000081 -1031.43452405566 -0.000000000009 -1031.43452405567 -0.000000000006 -1031.43452406 10 1.027137540269e+03 -4.578041053250e+03 1.444151972196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74235 1.22715 0.95592 1.02492 1.04397 0.37401 1.82983 1.82691 1.83127 0.16525 0.16633 0.16424 0.56421 0.52003 0.58520 0.36734 0.29501 0.11819 1.13249 0.85932 0.94060 0.96749 1.26055 1.04870 1.07245 0.49773 0.36419 0.35954 1.13248 0.85933 0.93934 0.96781 1.05350 1.18183 1.14708 0.33263 0.44445 0.46897 1.13241 0.85933 0.94775 0.91751 0.96069 1.29262 1.15298 0.17232 0.43332 0.38442 1.13273 0.85904 0.96613 1.01474 1.19268 1.15643 0.95776 0.50405 0.48448 0.35099 1.13261 0.85904 0.98871 0.85875 1.29227 0.99754 1.05810 0.39416 0.31919 0.20046 1.17472 0.81376 0.78623 0.56378 0.88955 0.71055 0.83519 0.13300 0.14450 0.06132 1.17434 0.81416 0.74417 0.62062 0.77656 0.94849 0.89693 -0.00497 0.16701 0.13273 1.17446 0.81423 0.75072 0.61067 0.94439 0.90302 0.71831 0.15225 0.09072 0.06276 1.17446 0.81427 0.74980 0.60213 0.74644 0.90127 0.91721 0.06654 0.11697 0.12723 1.17445 0.81423 0.74833 0.59621 0.79150 0.90205 0.87860 0.03387 0.15728 0.12053 1.17423 0.81436 0.72709 0.67740 0.91213 0.88016 0.92419 0.19863 0.14443 0.20413 1.17423 0.81437 0.72765 0.67461 0.92027 0.89332 0.90288 0.20362 0.16661 0.17435 1.17422 0.81436 0.72706 0.68060 0.87901 0.93549 0.90428 0.14733 0.23092 0.17737 0.49942 0.24610 0.50059 0.25718 0.51349 0.26240 0.51381 0.24886 0.51532 0.26944 0.51197 0.24866 0.51495 0.28894 0.51487 0.28725 0.50657 0.28526 0.50817 0.25694 0.50876 0.26376 0.50656 0.28333 0.50854 0.26064 0.50862 0.26070 0.50767 0.28667 0.50820 0.25768 0.50824 0.25787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H 1.197888 -0.503048 -0.527415 -0.253350 -0.619035 -0.100820 -0.112613 -0.270021 -0.221529 -0.216314 -0.217045 -0.656738 -0.651899 -0.670632 0.254478 0.242238 0.224107 0.237322 0.215243 0.239368 0.196114 0.197887 0.208175 0.234883 0.227474 0.210111 0.230824 0.230678 0.205660 0.234117 0.233892 0.00000 5.81399939e-02 -6.09236258e-01 -2.81536898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1478 -1.5485 -0.7156 1.7123 -71.6395 -85.8696 -105.0512 4.0104 -11.0087 -4.9199 15.8806 1.6505 -17.5311 4.0104 -11.0087 -4.9199 -18.1731 -103.4607 -25.4778 8.9123 -60.5506 15.9614 -5.2704 -41.7175 -13.3691 -11.8479 -3789.4825 -1592.3717 -604.4472 -295.6512 -28.3023 -319.6972 26.7449 -11.9362 62.8924 -922.5281 -795.0995 -362.9386 0.3831 -20.8305 -111.9300 0 -1031.4345241 5.099E-9 1.775E-5 11.8068226,1.2271131,-13.0339357,2.9816694,-8.1846873,-3.6578492 C01 [X(C8H17O5P1)] 0.05814 -0.6092363 -0.2815369 @ 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-0.000003016 0.000003338 0.000005773 -0.000004227 0.000001872 -0.000005811 0.000000619 -0.000001109 -0.000002305 -0.000000391 0.000001370 -0.000004358 -0.000001217 207.05636099999992 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000121720 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H17O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.05636099999992 0 1 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8054.inp" -scrdir="/scratch/" chk=000121720-Freq.chk nprocshared=8 mem=21GB #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 000121720 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000041 0.093494 0.031054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.3170723105 182 416 182 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.05636099999992 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.738564 0.000000 1.746620 2.781946 0.000000 4.190691 5.255134 5.007677 0.000000 1.594810 2.764169 2.832633 4.656259 0.000000 2.807364 3.304951 3.305009 2.795162 4.127688 0.000000 1.962418 2.967907 2.834143 2.425777 3.020776 1.238446 0.000000 2.883598 4.136699 3.862047 1.441357 3.220056 2.472710 1.513731 0.000000 2.820134 1.500052 3.196922 5.816378 4.151563 3.313625 3.518731 4.938782 0.000000 2.786310 3.622565 1.496943 6.315072 3.257852 4.799874 4.242015 5.079546 4.111197 0.000000 5.303453 6.475701 6.164648 1.479116 5.404646 4.269319 3.762338 2.423347 7.189426 7.337056 0.000000 4.062152 2.417143 4.484327 7.182383 5.119925 4.754019 4.949731 6.296687 1.525665 5.088639 8.518414 0.000000 4.058036 4.936012 2.419653 6.983734 4.634148 5.484780 5.110286 5.918605 5.126052 1.525567 7.986077 6.135893 0.000000 6.581748 7.623719 7.346208 2.416013 6.853003 5.018170 4.836936 3.728838 8.145912 8.601117 1.526367 9.468253 9.135574 0.000000 2.969487 4.045894 4.319650 2.140348 2.883506 3.171662 2.135591 1.116785 5.079124 5.407763 2.726967 6.275280 6.450561 4.114801 0.000000 3.004014 4.560352 3.652562 2.137596 3.080310 3.165516 2.133947 1.117303 5.437057 4.668742 2.725095 6.828541 5.382691 4.112840 1.777902 0.000000 2.937925 2.136613 2.662352 6.058897 4.362190 3.451664 3.700883 5.170611 1.106277 3.478910 7.454914 2.197154 4.266550 8.410367 5.490586 5.493174 0.000000 3.172870 2.125687 3.677334 5.275557 4.593190 2.691613 3.209361 4.636824 1.105304 4.840960 6.693274 2.194519 5.752439 7.493887 4.856024 5.301293 1.798413 0.000000 3.113785 3.406212 2.127649 7.025996 3.602054 5.247755 4.781442 5.762832 3.782111 1.106899 8.114391 4.468507 2.191857 9.381080 5.974121 5.498157 3.168848 4.690958 0.000000 2.896603 3.972325 2.130678 6.307571 2.790966 5.233926 4.441643 4.984081 4.782757 1.106378 7.153178 5.728568 2.197020 8.515775 5.171204 4.433557 4.335030 5.500402 1.799757 0.000000 5.418840 6.804845 6.083625 2.126710 5.375740 4.723531 4.079275 2.680706 7.586934 7.113054 1.112130 8.969161 7.645998 2.190377 3.078015 2.502259 7.729166 7.207793 7.986745 6.836826 0.000000 5.399414 6.466515 6.511564 2.126883 5.264250 4.726528 4.079254 2.679260 7.330787 7.625485 1.111986 8.549415 8.442371 2.190511 2.503095 3.075934 7.726965 6.881745 8.326353 7.343747 1.802338 0.000000 4.937921 3.394219 5.134976 7.790404 6.123199 5.198285 5.612797 7.032359 2.166887 5.755172 9.184058 1.106188 6.610848 10.019773 7.115623 7.592523 2.553756 2.537798 5.124714 6.518221 9.667491 9.292104 0.000000 4.378626 2.649551 5.157916 7.208502 5.257683 5.013413 5.152631 6.367518 2.173944 5.831459 8.474195 1.103111 7.001999 9.403964 6.184450 7.012522 3.108728 2.540541 5.254606 6.333601 9.017820 8.380868 1.792483 0.000000 4.230272 2.676577 4.506977 7.808913 5.081259 5.463297 5.482659 6.778883 2.178279 4.781728 9.098456 1.103222 5.858392 10.156803 6.709299 7.173893 2.538906 3.109881 3.977280 5.376241 9.452388 9.099930 1.795212 1.789325 0.000000 4.917018 5.711246 3.395183 7.992806 5.271267 6.562450 6.133415 6.878094 5.944687 2.166877 8.929412 6.791680 1.105959 10.120887 7.336139 6.278582 5.089939 6.671532 2.535220 2.551182 8.527741 9.344742 7.265944 7.670051 6.359314 0.000000 4.249301 5.419691 2.676271 6.538600 4.756130 5.392990 4.974705 5.577043 5.690122 2.175893 7.430589 6.859772 1.103092 8.536033 6.213716 4.905040 4.880093 6.164703 3.106923 2.536672 6.982257 7.968926 7.352015 7.671821 6.698361 1.793218 0.000000 4.386527 5.009675 2.660166 7.210494 5.263218 5.383971 5.259296 6.261463 4.869251 2.176931 8.336765 5.843909 1.103257 9.374739 6.877213 5.864658 3.872316 5.440535 2.540606 3.110943 8.089152 8.860757 6.145994 6.802130 5.637681 1.792790 1.789743 0.000000 7.457799 8.556432 8.248142 3.390131 7.559845 6.083568 5.809792 4.574920 9.163731 9.432939 2.173040 10.471670 9.960542 1.105069 4.830301 4.828948 9.440000 8.542806 10.244239 9.256865 2.537822 2.537356 11.059921 10.372810 11.131876 10.905858 9.309400 10.267339 0.000000 6.746549 7.561190 7.638678 2.663880 7.120598 4.961321 4.941265 4.016456 7.993620 8.974930 2.173383 9.227940 9.596120 1.103178 4.293992 4.647399 8.364198 7.243158 9.662703 8.959924 3.105633 2.534518 9.729718 9.074199 9.997160 10.616614 9.091877 9.760257 1.793529 0.000000 6.762519 7.850872 7.280846 2.664400 7.203070 4.959393 4.941975 4.017878 8.228115 8.547810 2.173571 9.615873 8.909750 1.103161 4.650215 4.292570 8.367022 7.552082 9.374515 8.553064 2.534070 3.105805 10.086897 9.661774 10.317229 9.911367 8.248312 9.071866 1.793722 1.788147 0.000000 C8H17O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.05636099999992 AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,5,4,2,3,1/E:(2,3)(5,6)(12,13)/CRV:8.3,9.1,10.1,14.4/rA:31P4OOOO1O1C3CCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1s6;s4s7;s2;s3;s4;s9;s10;s11;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7653627 0.2826484 0.2410731 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= 7503 NPrTT= 36929 LenC2= 6607 LenP2D= 20482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1030.88182710044 -1030.99123037312 -0.109403272681 -1031.02207440581 -0.030844032688 -1029.37403844701 1.648035958796 -1031.28624026757 -1.912201820558 -1031.14822855586 0.138011711707 -1031.39661908914 -0.248390533283 -1031.42930041605 -0.032681326907 -1031.43416574661 -0.004865330564 -1031.43442976010 -0.000264013488 -1031.43445308343 -0.000023323332 -1031.43445772380 -0.000004640370 -1031.43454604056 -0.000088316756 -1031.43454183700 0.000004203556 -1031.43454651337 -0.000004676371 -1031.43454658224 -0.000000068866 -1031.43454661804 -0.000000035799 -1031.43454662212 -0.000000004080 -1031.43454662275 -0.000000000628 -1031.43454662280 -0.000000000050 -1031.43454662279 0.000000000004 -1031.43454662 21 1.027137452979e+03 -4.578041013595e+03 1.444151941683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 2818572288 MDV= 2679781922 LenX= 2679781922 LenY= 2679748357 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742860. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.62D-15 1.04D-09 XBig12= 1.77D+02 6.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.62D-15 1.04D-09 XBig12= 9.49D+01 1.69D+00. 93 vectors produced by pass 2 Test12= 7.62D-15 1.04D-09 XBig12= 3.23D-01 1.01D-01. 93 vectors produced by pass 3 Test12= 7.62D-15 1.04D-09 XBig12= 6.61D-05 6.29D-04. 52 vectors produced by pass 4 Test12= 7.62D-15 1.04D-09 XBig12= 6.70D-09 1.01D-05. 6 vectors produced by pass 5 Test12= 7.62D-15 1.04D-09 XBig12= 5.14D-13 9.73D-08. 2 vectors produced by pass 6 Test12= 7.62D-15 1.04D-09 XBig12= 1.93D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.610 2.127 128.187 3.289 7.604 113.796 219.085 4.602 206.419 3.133 33.984 244.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.500S 2017-08-27T23:24:15.000+02:00 -76.48683 -18.80972 -18.79239 -18.78796 -18.78143 -18.74629 -10.02876 -9.97856 -9.96030 -9.95691 -9.95463 -9.89682 -9.89304 -9.89211 -6.45859 -4.67555 -4.67493 -4.67316 -1.00702 -0.95782 -0.95361 -0.92264 -0.87705 -0.72152 -0.69927 -0.68753 -0.67019 -0.59644 -0.56425 -0.56221 -0.54371 -0.50126 -0.46882 -0.46738 -0.45173 -0.44117 -0.42902 -0.41918 -0.41228 -0.40728 -0.38600 -0.36830 -0.36036 -0.35747 -0.35167 -0.34689 -0.34423 -0.34373 -0.33053 -0.32451 -0.31982 -0.30687 -0.29447 -0.28630 -0.27730 -0.25350 -0.24320 -0.24097 -0.22441 -0.21772 -0.11229 -0.04667 0.01379 0.01856 0.03346 0.05408 0.07474 0.08499 0.08818 0.09203 0.09951 0.11097 0.11235 0.12643 0.12898 0.14032 0.15918 0.16043 0.16358 0.16429 0.16818 0.17179 0.17441 0.18031 0.18141 0.18546 0.18672 0.19021 0.19191 0.19385 0.22557 0.25169 0.25259 0.26798 0.27168 0.27288 0.27384 0.27838 0.28134 0.28750 0.29402 0.30100 0.31047 0.31500 0.32666 0.34623 0.36717 0.37084 0.39152 0.40420 0.42553 0.43836 0.44224 0.46191 0.47709 0.52404 0.53344 0.55934 0.57606 0.64086 0.66137 0.68845 0.71053 0.73934 0.74844 0.76602 0.78210 0.78783 0.81055 0.82249 0.84734 0.85286 0.86417 0.87966 0.90942 0.91374 0.93087 0.93913 0.95035 0.96044 0.98955 1.00462 1.01594 1.04224 1.05705 1.06645 1.07427 1.07675 1.07884 1.08678 1.09418 1.10208 1.12338 1.13045 1.16196 1.21564 1.24669 1.26053 1.26856 1.49473 1.55392 1.62647 1.70329 1.72760 4.65971 4.73132 4.75939 6.26248 22.39733 22.47253 22.49092 22.50373 22.55946 22.61061 22.62002 22.62412 41.43940 41.46454 41.49188 41.51619 41.53157 166.63206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H 1.197456 -0.502964 -0.527289 -0.253360 -0.618981 -0.100821 -0.112465 -0.270066 -0.221400 -0.216437 -0.216947 -0.656749 -0.651878 -0.670653 0.254492 0.242250 0.224077 0.237294 0.215266 0.239415 0.196091 0.197869 0.208169 0.234882 0.227471 0.210103 0.230812 0.230686 0.205662 0.234115 0.233897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O C C C C C C C C 1.197456 -0.502964 -0.527289 -0.253360 -0.618981 -0.100821 -0.112465 0.226677 0.239970 0.238245 0.177014 0.013773 0.019723 0.003021 0.00000 8.45764145e-02 5.55914829e-01 -3.70938930e-01 1.64610137e+02 2.12711658e+00 1.28186953e+02 3.28870781e+00 7.60371332e+00 1.13796330e+02 -4.4692 -0.0005 -0.0002 0.0009 4.7924 6.4349 15.4206 23.0557 34.6316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3412 22.6381 33.8889 43.2959 51.3964 55.9281 64.0078 75.6334 95.3118 127.6294 137.2234 152.0724 173.1075 193.6087 232.3704 233.6779 239.1708 275.9403 278.1157 292.1590 295.8313 367.8158 394.2963 453.4271 468.6732 492.4531 615.9162 669.3829 732.5264 806.8089 807.2276 817.5481 858.7575 867.4382 869.9321 931.7280 951.9408 1011.3045 1018.5229 1025.5808 1034.3638 1087.8805 1101.2616 1104.5094 1117.6354 1131.9492 1133.4558 1135.5690 1184.8077 1255.5365 1256.2339 1257.9025 1325.5244 1356.9210 1359.7764 1385.0035 1393.8974 1395.4113 1399.0466 1418.6918 1456.3394 1458.2100 1459.0419 1476.6248 1477.0351 1478.3987 1489.0430 1490.5733 1491.7231 1677.9537 2896.3894 2929.5992 2932.0531 2984.0238 2988.1461 2992.3878 2994.7060 2998.5877 2999.4586 3051.6819 3061.8824 3089.6758 3090.6330 3096.5358 3107.4084 3108.5564 3109.6858 3.8659 2.5427 2.1560 1.9604 3.2151 2.3419 3.2464 4.6931 4.8834 4.1352 2.8093 5.7688 5.0049 4.7440 1.3206 1.1504 1.2040 6.7596 3.2229 4.3891 5.3336 4.5947 4.9168 4.1264 3.4606 9.0807 6.2299 6.0681 6.2483 1.0928 1.0933 1.0890 3.2897 4.4016 3.7379 2.0266 4.2896 2.5865 2.6469 3.9183 5.5472 6.6876 2.2003 2.2334 2.1514 1.4463 1.4357 1.4193 1.0856 1.1454 1.1370 1.1381 1.3030 1.2517 1.2378 1.2943 1.2447 1.2461 1.2605 1.1629 1.0401 1.0402 1.0399 1.0522 1.0531 1.0480 1.0814 1.0758 1.0841 10.6473 1.0561 1.0974 1.0551 1.1075 1.0535 1.0370 1.0394 1.0361 1.0561 1.1079 1.1080 1.0977 1.0981 1.0991 1.1012 1.1021 1.1024 0.0004 0.0008 0.0015 0.0022 0.0050 0.0043 0.0078 0.0158 0.0261 0.0397 0.0312 0.0786 0.0884 0.1048 0.0420 0.0370 0.0406 0.3033 0.1469 0.2207 0.2750 0.3662 0.4504 0.4999 0.4479 1.2975 1.3924 1.6020 1.9754 0.4191 0.4197 0.4288 1.4294 1.9514 1.6667 1.0366 2.2902 1.5586 1.6178 2.4282 3.4968 4.6632 1.5722 1.6053 1.5833 1.0918 1.0867 1.0783 0.8979 1.0638 1.0572 1.0610 1.3489 1.3579 1.3485 1.4628 1.4248 1.4295 1.4536 1.3790 1.2997 1.3032 1.3044 1.3517 1.3536 1.3495 1.4127 1.4082 1.4214 17.6624 5.2202 5.5491 5.3444 5.8105 5.5425 5.4709 5.4924 5.4888 5.5980 6.0789 6.1200 6.1742 6.1799 6.2091 6.2649 6.2749 6.2809 2.3075 0.1442 1.8213 4.7413 1.7072 3.3679 0.7126 0.1751 2.5209 5.3700 13.6068 3.9259 18.6950 3.0230 0.7840 0.6639 0.1623 14.3109 5.9747 6.2061 7.0142 8.5977 9.7122 1.2690 6.7196 59.9772 108.4399 113.0737 7.4534 2.8859 3.0827 5.5222 74.8868 177.4432 116.6776 10.6760 90.3369 144.6885 152.7309 17.3534 71.1538 119.5856 5.6726 15.7530 16.4153 4.5071 6.1015 8.4494 0.0347 0.1722 0.0709 1.0557 12.9001 7.7796 4.0421 14.8632 23.5316 28.5751 35.7636 19.2744 11.3637 12.7587 11.7753 7.1044 9.0102 3.3114 19.2721 6.9733 1.4172 121.7022 52.8134 16.3540 63.1956 50.8211 30.7992 21.3756 26.3662 20.7625 23.4792 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