Gaussian 09 GINC-KIMIK2033 CBGUSER 000216098 EM64L-G09RevD.01 23-Nov-2017 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 205.0636609999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19664.inp" -scrdir="/scratch/" chk=000216098.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216098 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 31 16 16 16 16 14 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 0 0 2 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 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 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 R31 R32 1 1 1 1 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 6 9 10 11 12 7 8 9 15 16 10 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 1.6443 1.662 1.4763 1.743 1.4436 1.4422 1.4472 1.4531 1.4959 1.4941 1.5389 1.1151 1.1155 1.5398 1.114 1.115 1.1038 1.1041 1.104 1.1037 1.5191 1.1112 1.1061 1.5165 1.1066 1.1095 1.0959 1.0995 1.0986 1.0955 1.0976 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 3 3 3 4 4 5 9 1 1 1 1 7 6 6 6 9 9 15 6 6 6 10 10 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 13 13 23 4 4 4 14 14 25 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 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 4 5 6 5 6 6 10 11 12 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.3374 110.2067 106.3487 117.4865 100.6948 117.2753 112.7233 120.1818 116.3448 113.1508 116.1052 111.558 107.6236 113.0009 110.0044 109.3428 109.9357 106.9268 107.6765 109.9607 112.8604 110.1556 109.324 106.8671 110.5162 109.0079 102.307 111.8376 112.2659 110.4717 110.4747 102.3594 109.0019 112.2766 111.8389 110.4575 111.1438 100.612 110.9477 111.6284 112.8666 108.9809 111.559 109.8838 100.8428 112.7128 111.9139 109.2928 111.2099 112.6365 110.9744 107.6481 107.5824 106.5266 111.3536 111.6079 112.3187 107.7986 107.0651 106.4058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4 5 6 3 5 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7267 LenP2D= 23502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.54D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00353 0.00515 0.00557 0.00566 0.00582 0.00852 0.01091 0.01359 0.01628 0.02123 0.03196 0.04148 0.04903 0.04953 0.05044 0.05293 0.05451 0.05588 0.05614 0.05699 0.05750 0.05769 0.05855 0.05874 0.06204 0.06268 0.08720 0.08852 0.08859 0.09238 0.09332 0.10881 0.11428 0.11633 0.11738 0.11783 0.11931 0.13217 0.13427 0.13918 0.14134 0.15863 0.15982 0.16000 0.16016 0.16038 0.16109 0.16494 0.16577 0.18660 0.20437 0.22181 0.22453 0.22754 0.23054 0.24187 0.25166 0.27413 0.28613 0.29817 0.30576 0.30806 0.32010 0.32062 0.32086 0.32113 0.32224 0.32261 0.32553 0.32696 0.32976 0.33067 0.33168 0.33244 0.33278 0.33294 0.33524 0.33822 0.33921 0.34038 0.34176 0.34287 0.37755 0.38099 0.38544 0.38977 0.40609 0.42104 0.66273 RFO step: Lambda=-1.11959335D-07. 1 2 3 0.00216682 0.00000443 0.00000000 0.00000148 0.00000021 0.00000021 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 R31 R32 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 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.30415 3.28606 3.00220 3.26740 2.78620 2.78115 2.80676 2.82609 2.80830 2.80223 2.90589 2.09761 2.08666 2.90944 2.08295 2.09797 2.10105 2.08325 2.08398 2.10293 2.89757 2.08527 2.09534 2.89390 2.09248 2.08469 2.09120 2.08675 2.08592 2.09117 2.08537 2.08483 1.80915 1.89201 1.91154 2.07712 1.73388 2.02332 1.92776 2.12201 2.06043 2.06634 2.17348 1.98150 1.89685 1.91748 1.91556 1.91511 1.93606 1.88285 1.89747 1.92013 1.91666 1.93664 1.91134 1.88162 1.93911 1.91583 1.83870 1.91538 1.93843 1.91512 1.94371 1.83989 1.91474 1.93674 1.91561 1.91178 1.95911 1.80518 1.90859 1.94058 1.94824 1.89611 1.95030 1.90306 1.80088 1.94878 1.95200 1.90260 1.91801 1.94393 1.92957 1.89200 1.88648 1.89244 1.91370 1.93206 1.93520 1.89097 1.89628 1.89469 -1.31616 2.74416 0.52121 -1.12081 0.98083 -3.09063 1.85361 -1.68340 -2.54125 0.20492 -0.29340 2.45277 1.02488 -1.09683 3.12556 -1.02091 -3.12280 1.10340 1.55195 -2.63784 -0.62017 -1.36198 0.80070 2.82126 -2.51105 1.67656 -0.39100 0.98396 -1.11161 3.10402 2.54225 0.41825 -1.65008 -0.97792 -3.10192 1.11294 -0.98562 1.13636 -3.02620 1.11142 -3.04978 -0.92915 -3.09308 -0.97110 1.14953 0.97755 3.02144 -1.14625 3.09144 -1.14785 0.96763 -1.11662 0.92727 3.04276 3.06480 -1.12142 0.98383 1.05208 -3.13414 -1.02889 -1.06838 1.02858 3.13384 -3.08405 -0.99872 1.10523 1.06240 -3.13545 -1.03151 -1.07499 1.01035 3.11430 -0.00003 0.00002 -0.00011 0.00001 0.00002 0.00005 -0.00002 0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00015 -0.00001 -0.00051 0.00009 0.00003 0.00005 0.00003 0.00025 -0.00014 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00010 0.00000 -0.00004 0.00001 0.00006 0.00000 0.00009 -0.00009 0.00003 -0.00036 0.00042 0.00023 -0.00014 0.00008 -0.00024 -0.00012 0.00046 0.00004 0.00021 -0.00005 0.00003 0.00011 0.00002 -0.00003 0.00000 -0.00009 -0.00002 0.00010 -0.00008 -0.00013 -0.00006 0.00011 0.00005 0.00014 -0.00001 0.00006 0.00001 -0.00012 -0.00008 0.00012 0.00003 -0.00005 -0.00010 0.00007 -0.00007 -0.00059 0.00037 -0.00005 0.00024 0.00002 0.00004 -0.00019 -0.00017 0.00004 0.00000 0.00030 0.00002 0.00012 -0.00010 -0.00014 0.00008 0.00007 -0.00002 0.00018 -0.00012 -0.00013 0.00001 -0.00009 0.00015 -0.00353 -0.00338 -0.00352 0.00058 0.00076 0.00042 0.00234 0.00292 0.00204 0.00262 0.00178 0.00235 -0.00015 -0.00024 -0.00018 0.00014 0.00018 0.00027 0.00233 0.00255 0.00275 -0.00111 -0.00136 -0.00139 0.00023 0.00015 0.00017 -0.00026 -0.00034 -0.00032 -0.00034 -0.00028 -0.00022 0.00025 0.00031 0.00037 0.00009 0.00017 0.00000 0.00019 0.00027 0.00010 0.00011 0.00019 0.00002 -0.00010 -0.00006 -0.00017 -0.00017 -0.00013 -0.00023 -0.00008 -0.00003 -0.00014 -0.00005 0.00007 -0.00012 -0.00030 -0.00018 -0.00037 -0.00053 -0.00041 -0.00060 0.00141 0.00147 0.00149 0.00176 0.00182 0.00184 0.00152 0.00158 0.00160 0.00001 0.00003 0.00011 -0.00016 0.00006 0.00008 -0.00011 0.00009 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00002 0.00002 -0.00010 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00007 0.00011 -0.00007 -0.00018 -0.00006 0.00016 0.00007 0.00000 0.00001 0.00010 0.00009 -0.00010 0.00015 0.00008 0.00000 0.00015 -0.00003 0.00012 -0.00016 -0.00004 -0.00004 0.00003 0.00014 0.00002 -0.00003 -0.00006 -0.00010 -0.00005 -0.00003 0.00003 -0.00007 0.00009 0.00003 -0.00006 0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00006 0.00015 -0.00011 0.00007 -0.00002 -0.00019 0.00008 0.00005 0.00022 -0.00021 0.00003 0.00010 -0.00005 -0.00002 0.00001 0.00000 -0.00005 -0.00005 -0.00014 0.00007 -0.00004 0.00025 -0.00008 -0.00067 -0.00061 -0.00068 0.00053 0.00036 0.00041 0.00024 0.00095 0.00009 0.00080 0.00019 0.00090 -0.00017 -0.00004 -0.00008 -0.00002 0.00002 -0.00003 0.00068 0.00049 0.00050 -0.00001 0.00021 0.00031 0.00052 0.00064 0.00064 -0.00012 0.00000 -0.00001 -0.00071 -0.00077 -0.00075 0.00000 -0.00007 -0.00005 0.00025 0.00014 0.00019 0.00022 0.00011 0.00015 0.00003 -0.00008 -0.00003 0.00008 0.00007 0.00009 0.00025 0.00024 0.00026 0.00007 0.00006 0.00008 -0.00030 -0.00025 -0.00035 -0.00013 -0.00007 -0.00018 -0.00007 -0.00002 -0.00012 0.00113 0.00095 0.00080 0.00099 0.00082 0.00066 0.00094 0.00076 0.00061 -0.00014 0.00002 -0.00041 -0.00007 0.00008 0.00014 -0.00008 0.00034 -0.00011 -0.00006 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00054 0.00036 0.00038 -0.00007 0.00008 -0.00024 -0.00002 0.00055 -0.00006 0.00036 0.00003 0.00003 0.00026 0.00000 0.00009 -0.00016 -0.00013 -0.00006 0.00013 0.00007 -0.00011 -0.00009 0.00005 -0.00005 0.00009 -0.00004 0.00009 -0.00005 -0.00003 -0.00005 0.00005 0.00006 -0.00003 -0.00012 0.00008 -0.00005 -0.00062 0.00031 0.00011 0.00013 0.00009 0.00002 -0.00038 -0.00008 0.00008 0.00023 0.00009 0.00005 0.00022 -0.00015 -0.00016 0.00009 0.00007 -0.00006 0.00013 -0.00026 -0.00006 -0.00003 0.00016 0.00007 -0.00419 -0.00398 -0.00420 0.00111 0.00111 0.00083 0.00259 0.00387 0.00214 0.00342 0.00197 0.00325 -0.00032 -0.00028 -0.00026 0.00012 0.00019 0.00024 0.00301 0.00303 0.00325 -0.00112 -0.00115 -0.00109 0.00075 0.00079 0.00081 -0.00038 -0.00034 -0.00032 -0.00105 -0.00105 -0.00097 0.00025 0.00024 0.00032 0.00035 0.00032 0.00020 0.00040 0.00037 0.00025 0.00014 0.00012 0.00000 -0.00003 0.00001 -0.00008 0.00008 0.00011 0.00003 0.00000 0.00003 -0.00005 -0.00035 -0.00018 -0.00047 -0.00042 -0.00026 -0.00055 -0.00060 -0.00043 -0.00072 0.00253 0.00242 0.00229 0.00275 0.00264 0.00251 0.00246 0.00235 0.00221 3.30401 3.28608 3.00179 3.26733 2.78628 2.78129 2.80668 2.82643 2.80819 2.80217 2.90590 2.09762 2.08666 2.90941 2.08295 2.09795 2.10107 2.08326 2.08398 2.10296 2.89762 2.08524 2.09536 2.89389 2.09248 2.08464 2.09121 2.08678 2.08592 2.09120 2.08539 2.08480 1.80861 1.89238 1.91192 2.07705 1.73397 2.02308 1.92774 2.12256 2.06038 2.06670 2.17350 1.98153 1.89711 1.91748 1.91565 1.91495 1.93593 1.88280 1.89760 1.92019 1.91655 1.93655 1.91139 1.88158 1.93920 1.91579 1.83879 1.91532 1.93839 1.91507 1.94376 1.83996 1.91471 1.93662 1.91570 1.91172 1.95849 1.80549 1.90870 1.94070 1.94833 1.89613 1.94993 1.90297 1.80096 1.94901 1.95209 1.90265 1.91823 1.94379 1.92941 1.89209 1.88655 1.89237 1.91383 1.93179 1.93514 1.89094 1.89644 1.89475 -1.32035 2.74018 0.51701 -1.11970 0.98194 -3.08980 1.85620 -1.67953 -2.53911 0.20834 -0.29143 2.45602 1.02457 -1.09711 3.12530 -1.02079 -3.12261 1.10364 1.55496 -2.63480 -0.61692 -1.36310 0.79955 2.82017 -2.51030 1.67735 -0.39019 0.98358 -1.11195 3.10369 2.54120 0.41720 -1.65105 -0.97768 -3.10168 1.11326 -0.98527 1.13668 -3.02600 1.11183 -3.04941 -0.92890 -3.09293 -0.97098 1.14953 0.97752 3.02145 -1.14633 3.09152 -1.14774 0.96766 -1.11662 0.92730 3.04271 3.06446 -1.12160 0.98337 1.05166 -3.13440 -1.02943 -1.06898 1.02815 3.13312 -3.08152 -0.99630 1.10752 1.06515 -3.13281 -1.02900 -1.07253 1.01270 3.11651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.007218 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.286491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 6 9 10 11 12 7 8 9 15 16 10 17 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 1.7485 1.7389 1.5887 1.729 1.4744 1.4717 1.4853 1.4955 1.4861 1.4829 1.5377 1.11 1.1042 1.5396 1.1022 1.1102 1.1118 1.1024 1.1028 1.1128 1.5333 1.1035 1.1088 1.5314 1.1073 1.1032 1.1066 1.1043 1.1038 1.1066 1.1035 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 3 3 3 4 4 5 9 1 1 1 1 7 6 6 6 9 9 15 6 6 6 10 10 17 2 2 2 7 7 19 2 2 2 8 8 21 3 3 3 13 13 23 4 4 4 14 14 25 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 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 4 5 6 5 6 6 10 11 12 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.6566 108.4044 109.5232 119.0104 99.3442 115.9278 110.4527 121.5822 118.0542 118.3925 124.531 113.5316 108.6814 109.8635 109.7534 109.7277 110.9278 107.8796 108.717 110.0151 109.8166 110.9614 109.5116 107.809 111.1028 109.7692 105.3498 109.743 111.0636 109.7281 111.3664 105.4182 109.7066 110.967 109.7566 109.5367 112.249 103.4291 109.3541 111.1868 111.6258 108.6394 111.7441 109.0371 103.1827 111.657 111.8415 109.0112 109.8938 111.3791 110.5564 108.4035 108.0875 108.4287 109.6467 110.6986 110.8786 108.3445 108.6491 108.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4 5 6 3 5 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 1 1 1 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 7 8 7 8 7 8 7 19 20 8 21 22 13 23 24 14 25 26 9 15 16 9 15 16 10 17 18 10 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -75.4105 157.229 29.8634 -64.2177 56.1975 -177.0799 106.2042 -96.4517 -145.6028 11.7413 -16.8107 140.5334 58.7215 -62.8437 179.0813 -58.4939 -178.9234 63.2202 88.9202 -151.1369 -35.5331 -78.0357 45.8769 161.6462 -143.8728 96.0597 -22.4029 56.377 -63.6905 177.847 145.6599 23.9639 -94.5426 -56.0308 -177.7269 63.7667 -56.4718 65.1087 -173.3883 63.6799 -174.7395 -53.2366 -177.2203 -55.6397 65.8632 56.0095 173.1159 -65.6755 177.1264 -65.7672 55.4414 -63.9776 53.1288 174.3374 175.6004 -64.2528 56.3695 60.2799 -179.5732 -58.9509 -61.2136 58.9333 179.5556 -176.7032 -57.2222 63.3251 60.8709 -179.6482 -59.1009 -61.5921 57.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.0636609999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.535346 0.000000 1.644284 5.454996 0.000000 1.662038 5.025989 2.593627 0.000000 1.476257 5.271740 2.561227 2.684504 0.000000 1.743012 2.830330 2.712051 2.622151 2.752415 0.000000 2.706644 2.451404 3.812265 3.795175 3.008414 1.495884 0.000000 2.749983 2.450354 3.699105 2.724669 3.904325 1.494133 2.472368 0.000000 4.039484 1.443614 4.883178 4.983032 4.521149 2.449441 1.538887 2.882049 0.000000 4.068945 1.442150 4.798887 4.249465 5.144841 2.449593 2.883201 1.539783 2.402546 0.000000 2.681556 5.406240 1.447204 3.178104 3.896171 3.057586 4.357140 3.660782 5.058417 4.491154 0.000000 2.649036 6.428972 3.282433 1.453101 3.126303 3.992235 5.029680 4.153177 6.334582 5.684874 4.034950 0.000000 3.352365 6.071875 2.447029 3.045232 4.660305 3.857154 5.317085 3.960056 6.030541 4.913558 1.519071 3.651356 0.000000 3.254191 6.820086 4.263927 2.455752 3.088622 4.570732 5.227766 4.825094 6.646729 6.344954 5.273509 1.516490 5.108375 0.000000 3.071180 2.757076 4.473146 3.884891 3.090679 2.187407 1.115117 2.788765 2.179089 3.332060 5.162188 4.983837 5.951492 4.891680 0.000000 2.824599 3.411878 3.705968 4.243833 2.724282 2.150262 1.115484 3.439524 2.187027 3.882743 4.451052 5.322625 5.611108 5.445273 1.792236 0.000000 2.893563 3.411329 3.501257 2.429435 4.256814 2.147084 3.438258 1.114039 3.882050 2.189555 3.186372 3.789358 3.112895 4.753253 3.808905 4.280626 0.000000 3.110636 2.754195 4.369666 2.762962 4.019243 2.184038 2.785388 1.114988 3.328149 2.179534 4.547624 4.029797 4.687748 4.427102 2.638951 3.808170 1.790279 0.000000 4.302308 2.083325 4.777463 5.371019 4.894481 2.755592 2.202297 3.322370 1.103760 2.689436 4.753679 6.743514 5.857727 7.228199 3.109830 2.521106 4.133640 4.033155 0.000000 4.896482 1.995663 5.831118 5.870197 5.131725 3.429423 2.207930 3.838693 1.104148 3.286660 6.111646 7.160606 7.113802 7.293416 2.472870 2.618527 4.892250 4.077955 1.813810 0.000000 4.936133 1.995044 5.712826 4.817222 6.028150 3.429190 3.840112 2.208749 3.287428 1.104005 5.324123 6.188447 5.504099 6.831917 4.082653 4.893551 2.620425 2.474858 3.644103 3.989799 0.000000 4.331025 2.081917 4.687562 4.668074 5.498701 2.755532 3.322976 2.203039 2.688976 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3.883161 2.190785 3.467743 3.787922 3.486794 4.889283 3.778698 4.247398 0.000000 3.378966 2.775057 4.665434 3.214869 4.391662 2.132529 2.775670 1.110198 3.327567 2.178238 4.817543 4.645730 5.159800 5.297216 2.607013 3.777232 1.787743 0.000000 4.049460 2.125769 4.277914 5.281379 4.747931 2.746933 2.180791 3.308134 1.111826 2.696495 4.044906 6.629995 5.258399 7.428325 3.098284 2.503221 4.103377 4.012338 0.000000 4.866072 2.061466 5.586193 6.050022 5.209168 3.424219 2.190535 3.876835 1.102406 3.341215 5.644805 7.461270 6.815772 7.992835 2.488599 2.583708 4.914256 4.115650 1.810782 0.000000 4.945699 2.060367 5.572483 4.956770 6.213259 3.422433 3.872725 2.191266 3.342790 1.102793 5.039739 6.359815 5.280258 7.362798 4.107915 4.912857 2.583001 2.485048 3.680314 4.112963 0.000000 4.115581 2.123408 4.274350 4.546279 5.438960 2.752717 3.312637 2.183358 2.698452 1.112822 3.532958 5.900856 4.053470 7.030606 4.014179 4.110615 2.503967 3.098639 2.495533 3.679331 1.809781 0.000000 3.637567 5.726302 2.045722 4.466369 4.623780 4.071699 4.913345 4.769561 5.135983 5.009302 1.103478 4.992170 2.189012 6.165802 5.943123 4.788161 4.536855 5.818453 4.369511 6.059788 5.876598 4.219696 0.000000 2.905386 4.036886 2.127691 3.656138 4.228790 2.650782 3.599777 3.086904 3.693574 3.216005 1.108807 4.651513 2.198573 5.868409 4.589158 3.831714 2.972483 4.178282 3.085152 4.727951 4.092120 2.478509 1.797006 0.000000 2.892563 7.091470 2.796847 2.131407 3.549245 4.368410 5.626933 4.860836 6.742758 6.139475 3.641941 1.107292 3.361695 2.196091 6.064163 5.633302 4.249666 5.322001 6.673214 7.702872 6.789420 6.049830 4.334860 4.383434 0.000000 3.635426 7.100866 4.065143 2.050854 4.495661 4.659413 6.015922 4.640553 7.093057 6.005628 4.613825 1.103173 3.995760 2.195259 6.234148 6.311336 3.850298 4.843849 7.216566 8.073055 6.398004 6.121406 5.522229 5.091223 1.799701 0.000000 4.578007 6.074826 3.455020 4.477002 5.998186 4.756318 5.986808 4.690528 6.094960 4.871088 2.174964 4.904765 1.106614 6.392220 6.855693 6.285742 3.983833 5.697957 5.510404 7.158488 5.332261 4.069292 2.531782 2.547125 4.427953 4.908128 0.000000 3.384397 5.563081 2.821395 2.814815 4.878616 3.740426 5.169668 3.588236 5.634954 4.278449 2.192023 3.278528 1.104261 4.790807 5.849667 5.561940 2.698719 4.435328 5.352307 6.733292 4.740470 3.850512 3.111690 2.553954 3.064485 3.221159 1.793201 0.000000 4.017611 6.874180 2.747894 3.804086 5.209583 4.838261 6.139939 5.098924 6.653205 5.739520 2.181309 3.747792 1.103821 5.148928 6.946143 6.240645 4.357715 5.996427 6.165611 7.708866 6.337967 5.137671 2.531991 3.112569 2.998379 3.874259 1.789272 1.791219 0.000000 4.410186 8.588758 4.989327 3.456219 4.358931 5.853728 6.881964 6.303415 8.250234 7.789671 6.070832 2.170078 5.857191 1.106602 6.950592 6.848096 5.825186 6.346695 8.443796 9.071484 8.348093 7.986755 6.773547 6.679952 2.539060 2.544261 6.903180 5.372992 5.490456 0.000000 3.833312 7.426587 4.977376 2.751445 3.848875 4.906125 5.832083 5.192108 7.221835 6.730308 6.026777 2.181176 5.960014 1.103529 5.680986 5.975798 4.868792 4.984849 7.619424 7.980517 7.210574 7.146835 6.901740 6.350962 3.111058 2.535337 6.983284 5.274487 5.923652 1.791931 0.000000 3.125846 7.401137 4.006654 2.801775 2.669176 4.615493 5.412646 5.374780 6.862104 6.835691 5.317864 2.183237 5.556069 1.103247 5.473872 5.238682 5.178286 5.432845 7.093672 7.588809 7.545597 7.074040 5.994551 5.793378 2.544803 3.110235 6.655677 5.179343 5.397180 1.795135 1.791609 0.000000 0.8503504 0.4082981 0.3607811 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= 181 181 181 181 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7232 LenP2D= 23174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1011.09916304929 -1011.01510563160 0.084057417690 -1011.35591234740 -0.340806715796 -1011.50371754307 -0.147805195670 -1011.55578898710 -0.052071444034 -1011.55837251632 -0.002583529222 -1011.55892195389 -0.000549437564 -1011.55901573421 -0.000093780327 -1011.55901834522 -0.000002611003 -1011.55892554873 0.000092796488 -1011.55892498045 0.000000568284 -1011.55892593743 -0.000000956984 -1011.55892597834 -0.000000040911 -1011.55892599801 -0.000000019672 -1011.55892599901 -0.000000001000 -1011.55892599908 -0.000000000068 -1011.55892599909 -0.000000000010 -1011.55892600 17 1.008308276614e+03 -4.778545994921e+03 1.559062958311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31312233e-01 -3.36109080e-01 1.29970237e+00 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 15 8 8 8 8 7 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 1 0.036223301 -0.024334718 0.074061742 0.013940264 0.012697111 0.005644545 -0.010658676 -0.025320905 -0.011601653 0.000542255 0.012933242 0.020931036 -0.006433686 0.043775837 -0.114423081 0.002831141 0.015631386 0.002905990 0.008840651 -0.007666342 -0.009871761 0.001352131 -0.006019593 0.014029993 0.002992348 0.005215993 -0.006342187 -0.002731425 0.005738682 0.005558263 -0.003425994 -0.025226763 0.001498756 -0.017982686 0.006725667 0.014438016 -0.005074305 0.001272351 0.008647320 0.000515047 0.005901339 -0.013623902 -0.002237132 -0.002376904 0.003015313 -0.001031669 0.002169221 0.006599984 0.005420799 0.002165692 -0.004422222 0.000706812 -0.002970326 -0.003063592 -0.001702746 -0.005237336 -0.004029860 -0.002596241 -0.003858680 -0.006549857 -0.006462841 -0.003463915 0.003033748 -0.004014183 -0.005580986 0.001952572 0.002406745 0.000894710 0.008469343 0.000498551 0.001200351 -0.000457359 -0.001370582 0.000237058 -0.001056937 -0.005411282 0.000133344 -0.005903079 0.001629423 -0.005696869 0.003962180 0.002441824 0.001755870 0.000185053 -0.003204205 -0.001964771 -0.002823088 -0.007322063 0.001389829 0.001711188 0.001741252 0.002473467 0.005056541 -0.000422828 -0.002593042 0.002466996 0.114423081 0.016910434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.59085913294 -1011.59090240800 -0.000043275062 -1011.59089703631 0.000005371694 -1011.59090344176 -0.000006405455 -1011.59090351519 -0.000000073429 -1011.59090359116 -0.000000075969 -1011.59090359446 -0.000000003302 -1011.59090359454 -0.000000000077 -1011.59090359453 0.000000000005 -1011.59090359451 0.000000000022 -1011.59090359 10 1.007279868665e+03 -4.715766521988e+03 1.528409317123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V V V V V V V V V V V V V V V V V -76.502916 -18.790568 -18.783210 -18.768610 -18.736933 -14.028157 -9.960092 -9.959136 -9.951842 -9.949608 -9.943172 -9.940701 -9.899348 -9.886605 -6.472091 -4.688860 -4.688082 -4.687715 -0.962621 -0.941939 -0.922085 -0.877064 -0.844166 -0.714377 -0.696971 -0.686756 -0.648348 -0.602974 -0.588170 -0.570579 -0.543925 -0.503779 -0.475981 -0.459681 -0.437222 -0.432406 -0.425812 -0.420100 -0.416571 -0.399938 -0.392339 -0.385177 -0.374588 -0.365999 -0.354944 -0.348311 -0.343426 -0.332877 -0.329803 -0.328408 -0.324251 -0.300278 -0.291094 -0.268502 -0.255835 -0.249144 -0.242235 -0.226903 -0.223527 -0.198255 -0.044182 0.015329 0.027152 0.049044 0.057619 0.070041 0.076339 0.085925 0.089153 0.099463 0.108388 0.113243 0.121478 0.124225 0.129787 0.141729 0.142671 0.143011 0.153677 0.160973 0.164040 0.171236 0.172434 0.174423 0.179187 0.184409 0.194199 0.200270 0.203666 0.210528 0.211534 0.224531 0.238053 0.242992 0.266693 0.273440 0.281710 0.286639 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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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 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|32 H 1S|2S 0.74225 1.22732 0.95402 1.02714 1.03800 0.21802 1.82909 1.82831 1.83132 0.16587 0.16588 0.16441 0.54935 0.53904 0.58417 0.30217 0.30475 0.12523 1.13243 0.85934 0.95056 0.90100 1.10353 1.31278 0.98345 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0.50865 0.24499 0.51035 0.25352 0.51115 0.25008 0.51204 0.29753 0.51480 0.26063 0.51476 0.26155 0.51281 0.30533 0.51416 0.25431 0.51314 0.27944 0.51313 0.26480 0.51531 0.26491 0.50691 0.27996 0.50960 0.25959 0.50854 0.26152 0.50679 0.28544 0.50860 0.26531 0.50513 0.22532 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 32 P O O O O N 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 H 1.403662 -0.248284 -0.480948 -0.535316 -0.605744 -0.590102 -0.310359 -0.303409 -0.285452 -0.288916 -0.247011 -0.228068 -0.653202 -0.659887 0.233146 0.246363 0.236126 0.238766 0.190427 0.224566 0.223695 0.181862 0.231529 0.207412 0.222072 0.219777 0.213129 0.230815 0.229936 0.207772 0.226093 0.269550 0.00000 -4.10048030e-01 -5.09475120e-01 1.48376433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0422 -1.2950 3.7714 4.1214 -90.8347 -88.7873 -100.4095 -2.8578 -9.5723 -1.4697 2.5091 4.5565 -7.0657 -2.8578 -9.5723 -1.4697 -35.1059 -5.9198 36.3943 8.6243 9.3805 -28.1723 25.6787 -1.3856 7.1236 4.5707 -2681.0501 -940.5648 -924.8160 25.4632 -293.1983 97.0235 122.7966 -181.3342 155.0635 -592.3398 -596.7991 -318.0978 34.1709 -64.7967 31.9503 0 -1011.5909036 3.207E-9 3.114E-5 1.8654694,3.3876686,-5.253138,-2.1247249,-7.1167771,-1.0927031 C01 [X(C8H18N1O4P1)] -0.410048 -0.5094751 1.4837643 @ 0.000010404 -0.000023849 -0.000148081 0.000043490 0.000001310 0.000004506 -0.000015624 0.000049151 0.000092906 0.000073239 0.000013995 0.000014939 -0.000000195 -0.000036597 0.000107000 -0.000007795 0.000060796 -0.000011528 -0.000036106 -0.000026550 0.000037061 0.000004944 -0.000020128 -0.000004665 0.000019381 0.000017475 -0.000028856 -0.000038965 0.000004851 0.000018834 0.000016259 -0.000035651 -0.000075823 -0.000107857 0.000013923 0.000004564 -0.000016072 0.000008316 0.000024523 -0.000003085 -0.000014305 -0.000055524 0.000009141 -0.000004794 -0.000003891 0.000015203 -0.000002919 -0.000001956 0.000007944 -0.000001530 0.000000744 -0.000001662 0.000000462 -0.000008492 -0.000002783 -0.000002974 -0.000000598 0.000002102 -0.000004205 -0.000009564 -0.000010669 0.000006272 0.000000723 0.000002185 -0.000004082 0.000004088 0.000011993 0.000000054 0.000017277 0.000003856 0.000006647 0.000008713 0.000021137 -0.000011414 -0.000002284 -0.000011988 -0.000010208 -0.000017565 -0.000002771 -0.000003643 0.000003761 0.000006282 0.000006675 -0.000002778 -0.000000778 0.000003280 -0.000006669 -0.000004262 0.000019801 0.000018889 0.000019399 0.000000055 0.000007619 -0.000006349 -0.000010216 0.000012127 205.0636609999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216098 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H18NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.0636609999999 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17171.inp" -scrdir="/scratch/" chk=000216098-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216098 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 31 16 16 16 16 14 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 0 0 2 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 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 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| 0.000305 0.000082 0.092608 0.030452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.4864492786 184 420 184 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 32 32 32 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 0 205.0636609999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.584577 0.000000 1.748479 5.321407 0.000000 1.738907 5.253352 2.741659 0.000000 1.588696 5.472882 2.708350 2.868327 0.000000 1.729033 2.865243 2.840309 2.643804 2.813471 0.000000 2.764353 2.484158 3.840272 3.967702 3.158055 1.486087 0.000000 2.845213 2.487453 3.822014 2.909560 4.109018 1.482877 2.483353 0.000000 3.982393 1.474391 4.649144 5.097536 4.583610 2.457031 1.537732 2.895774 0.000000 4.040963 1.471723 4.640305 4.349481 5.269876 2.456533 2.892875 1.539609 2.419972 0.000000 2.825491 5.067190 1.485275 3.464757 4.069286 3.211884 4.276292 3.785156 4.630957 4.200583 0.000000 2.776043 6.741341 3.290800 1.495500 3.457379 4.069976 5.334048 4.386040 6.522785 5.797219 4.134739 0.000000 3.611468 5.858920 2.506342 3.495892 4.997010 4.070110 5.373714 4.195460 5.740902 4.694021 1.533330 3.866999 0.000000 3.430935 7.520091 4.267618 2.505695 3.439059 4.801449 5.804565 5.276349 7.183420 6.777350 5.384262 1.531384 5.326530 0.000000 3.309108 2.771065 4.682068 4.240962 3.470374 2.135781 1.110010 2.776432 2.179236 3.322469 5.231662 5.592107 6.202116 5.850115 0.000000 2.767839 3.443264 3.668135 4.286725 2.691542 2.130009 1.104213 3.429466 2.190187 3.882604 4.331618 5.481641 5.603739 5.817788 1.789978 0.000000 2.910747 3.443450 3.641416 2.443418 4.371307 2.129025 3.430533 1.102249 3.883161 2.190785 3.467743 3.787922 3.486794 4.889283 3.778698 4.247398 0.000000 3.378966 2.775057 4.665434 3.214869 4.391662 2.132529 2.775671 1.110198 3.327566 2.178238 4.817542 4.645730 5.159800 5.297216 2.607013 3.777232 1.787743 0.000000 4.049460 2.125769 4.277915 5.281379 4.747931 2.746933 2.180791 3.308134 1.111826 2.696495 4.044906 6.629996 5.258399 7.428326 3.098285 2.503221 4.103378 4.012338 0.000000 4.866072 2.061466 5.586193 6.050021 5.209168 3.424219 2.190535 3.876834 1.102406 3.341214 5.644805 7.461270 6.815772 7.992835 2.488599 2.583708 4.914256 4.115650 1.810782 0.000000 4.945698 2.060368 5.572483 4.956770 6.213258 3.422432 3.872726 2.191266 3.342790 1.102793 5.039738 6.359814 5.280258 7.362798 4.107915 4.912857 2.583001 2.485048 3.680315 4.112964 0.000000 4.115580 2.123408 4.274350 4.546279 5.438960 2.752717 3.312638 2.183357 2.698452 1.112822 3.532958 5.900855 4.053470 7.030606 4.014180 4.110616 2.503967 3.098638 2.495533 3.679331 1.809781 0.000000 3.637567 5.726302 2.045722 4.466369 4.623780 4.071699 4.913345 4.769561 5.135983 5.009302 1.103478 4.992170 2.189012 6.165802 5.943123 4.788161 4.536856 5.818453 4.369511 6.059788 5.876598 4.219695 0.000000 2.905387 4.036886 2.127691 3.656139 4.228791 2.650782 3.599778 3.086905 3.693574 3.216005 1.108806 4.651513 2.198573 5.868409 4.589159 3.831715 2.972484 4.178282 3.085153 4.727952 4.092119 2.478509 1.797006 0.000000 2.892563 7.091470 2.796847 2.131407 3.549245 4.368410 5.626933 4.860836 6.742758 6.139476 3.641941 1.107292 3.361695 2.196091 6.064163 5.633303 4.249667 5.322001 6.673215 7.702871 6.789420 6.049830 4.334860 4.383435 0.000000 3.635426 7.100866 4.065142 2.050855 4.495661 4.659413 6.015923 4.640553 7.093057 6.005628 4.613825 1.103173 3.995759 2.195259 6.234149 6.311336 3.850298 4.843850 7.216566 8.073055 6.398003 6.121406 5.522229 5.091223 1.799700 0.000000 4.578007 6.074826 3.455021 4.477003 5.998187 4.756318 5.986809 4.690529 6.094960 4.871089 2.174965 4.904766 1.106615 6.392221 6.855694 6.285743 3.983834 5.697957 5.510404 7.158488 5.332260 4.069292 2.531782 2.547125 4.427953 4.908128 0.000000 3.384396 5.563081 2.821395 2.814816 4.878616 3.740426 5.169668 3.588236 5.634954 4.278450 2.192023 3.278528 1.104262 4.790807 5.849668 5.561941 2.698719 4.435328 5.352307 6.733292 4.740470 3.850512 3.111691 2.553954 3.064485 3.221159 1.793202 0.000000 4.017611 6.874180 2.747894 3.804087 5.209582 4.838261 6.139939 5.098924 6.653205 5.739521 2.181309 3.747792 1.103820 5.148928 6.946144 6.240646 4.357715 5.996427 6.165612 7.708866 6.337967 5.137671 2.531991 3.112569 2.998379 3.874259 1.789272 1.791219 0.000000 4.410185 8.588757 4.989326 3.456218 4.358930 5.853728 6.881963 6.303415 8.250233 7.789671 6.070831 2.170078 5.857190 1.106601 6.950592 6.848095 5.825186 6.346694 8.443796 9.071483 8.348093 7.986754 6.773546 6.679951 2.539059 2.544261 6.903180 5.372991 5.490455 0.000000 3.833312 7.426587 4.977376 2.751445 3.848875 4.906125 5.832083 5.192108 7.221836 6.730308 6.026777 2.181176 5.960013 1.103529 5.680986 5.975798 4.868792 4.984849 7.619424 7.980517 7.210574 7.146835 6.901740 6.350962 3.111058 2.535337 6.983285 5.274487 5.923652 1.791931 0.000000 3.125846 7.401137 4.006653 2.801774 2.669175 4.615493 5.412646 5.374780 6.862104 6.835691 5.317864 2.183237 5.556069 1.103247 5.473872 5.238682 5.178286 5.432845 7.093672 7.588809 7.545597 7.074040 5.994551 5.793378 2.544803 3.110236 6.655678 5.179344 5.397180 1.795135 1.791610 0.000000 C8H18NO4P 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 0 205.0636609999999 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:10.1,14.4/rA:32P4OOOO1NCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s6;s6;s2s7;s2s8;s3;s4;s11;s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8503505 0.4082981 0.3607811 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= 7750 NPrTT= 38022 LenC2= 7232 LenP2D= 23174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1011.12126249739 -1010.82467170367 0.296590793720 -1011.23948643740 -0.414814733732 -1010.55073190496 0.688754532440 -1011.57015178162 -1.019419876659 -1011.58484760805 -0.014695826430 -1011.59093547587 -0.006087867816 -1011.59116178156 -0.000226305690 -1011.59122724809 -0.000065466537 -1011.59123120476 -0.000003956668 -1011.59094289022 0.000288314543 -1011.59094335097 -0.000000460752 -1011.59094321170 0.000000139270 -1011.59094350219 -0.000000290488 -1011.59094353640 -0.000000034216 -1011.59094353738 -0.000000000975 -1011.59094353751 -0.000000000127 -1011.59094353750 0.000000000011 -1011.59094353752 -0.000000000026 -1011.59094354 19 1.007279638855e+03 -4.715765654749e+03 1.528408623078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023832. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.52D-15 1.01D-09 XBig12= 1.36D+02 3.80D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.52D-15 1.01D-09 XBig12= 4.01D+01 1.69D+00. 96 vectors produced by pass 2 Test12= 7.52D-15 1.01D-09 XBig12= 9.58D-02 4.40D-02. 96 vectors produced by pass 3 Test12= 7.52D-15 1.01D-09 XBig12= 2.24D-05 4.44D-04. 49 vectors produced by pass 4 Test12= 7.52D-15 1.01D-09 XBig12= 1.74D-09 3.87D-06. 5 vectors produced by pass 5 Test12= 7.52D-15 1.01D-09 XBig12= 1.64D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.385 -0.238 126.981 2.639 4.646 114.247 207.718 -0.605 211.252 -6.494 17.244 210.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1748.100S 2017-11-23T00:25:24.000+01:00 -76.50294 -18.79058 -18.78324 -18.76861 -18.73694 -14.02819 -9.96009 -9.95914 -9.95184 -9.94960 -9.94318 -9.94070 -9.89934 -9.88660 -6.47211 -4.68888 -4.68810 -4.68773 -0.96263 -0.94194 -0.92210 -0.87707 -0.84418 -0.71438 -0.69697 -0.68676 -0.64835 -0.60298 -0.58817 -0.57058 -0.54393 -0.50378 -0.47598 -0.45969 -0.43723 -0.43241 -0.42581 -0.42010 -0.41657 -0.39994 -0.39235 -0.38518 -0.37459 -0.36600 -0.35495 -0.34832 -0.34343 -0.33288 -0.32981 -0.32841 -0.32425 -0.30028 -0.29110 -0.26850 -0.25585 -0.24916 -0.24225 -0.22691 -0.22353 -0.19827 -0.04420 0.01530 0.02714 0.04899 0.05761 0.07003 0.07632 0.08592 0.08910 0.09945 0.10838 0.11324 0.12147 0.12423 0.12978 0.14172 0.14267 0.14300 0.15367 0.16097 0.16404 0.17124 0.17245 0.17442 0.17918 0.18439 0.19418 0.20027 0.20366 0.21052 0.21153 0.22453 0.23804 0.24292 0.26669 0.27344 0.28170 0.28666 0.28929 0.29779 0.30141 0.31177 0.31899 0.33866 0.34244 0.34866 0.35786 0.37183 0.37337 0.37912 0.39306 0.41636 0.43995 0.46547 0.48054 0.48297 0.49457 0.54517 0.57335 0.58039 0.63371 0.65880 0.68625 0.69197 0.74219 0.76130 0.77972 0.79385 0.80244 0.83067 0.84209 0.87024 0.87545 0.88652 0.90162 0.91697 0.92084 0.93382 0.96174 0.96985 0.99147 0.99564 1.00860 1.02719 1.04453 1.05431 1.08501 1.08692 1.09631 1.11200 1.11880 1.12731 1.16104 1.17164 1.17705 1.19855 1.21544 1.24385 1.27755 1.32216 1.37080 1.47743 1.54867 1.59580 1.68639 1.73920 4.66427 4.75776 4.76608 6.23754 22.44035 22.47456 22.48977 22.53145 22.58500 22.61399 22.62621 22.63705 31.47624 41.45064 41.50247 41.51433 41.54257 166.59829 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 32 P O O O O N 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 H 1.402792 -0.248274 -0.480855 -0.535183 -0.605544 -0.589663 -0.310560 -0.303391 -0.285385 -0.289011 -0.246804 -0.228089 -0.653227 -0.659732 0.233147 0.246395 0.236130 0.238767 0.190424 0.224553 0.223705 0.181890 0.231514 0.207373 0.222107 0.219746 0.213109 0.230836 0.229911 0.207750 0.226076 0.269492 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 N C C C C C C C C 1.402792 -0.248274 -0.480855 -0.535183 -0.605544 -0.589663 0.168982 0.171506 0.129591 0.116584 0.192083 0.213763 0.020629 0.043587 0.00000 3.51677045e-02 1.31547606e+00 9.47551290e-01 1.44385282e+02 -2.37758803e-01 1.26980539e+02 2.63877647e+00 4.64626126e+00 1.14246736e+02 -13.6349 -10.4898 0.0003 0.0007 0.0009 3.0254 20.0366 31.2144 35.6974 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 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|A|A|A 18.4858 30.9823 34.6808 58.6815 70.8164 87.9340 114.3513 153.7671 174.0470 202.6501 227.0720 235.2813 244.7551 262.9712 279.9478 289.0194 350.8717 370.7983 397.2684 408.7631 424.2397 453.8845 470.1372 535.2077 595.9432 648.4718 678.6344 789.6149 803.7886 806.5944 831.8581 861.4820 863.9280 898.6991 939.9059 1012.7208 1015.4645 1021.5981 1035.4710 1051.3420 1065.1808 1075.0019 1089.1425 1096.1625 1111.9586 1142.5304 1145.9202 1159.5271 1194.4386 1243.8085 1265.3900 1268.2458 1273.5127 1318.5179 1327.5305 1343.5407 1344.2940 1349.4106 1358.1427 1367.2183 1389.4519 1393.7978 1443.0533 1450.5111 1452.3463 1458.7730 1460.0947 1461.5684 1469.5237 1470.6074 1487.4505 1488.3718 2937.9296 2951.2952 2967.6829 2969.3330 2983.0655 2986.5258 2987.7258 2998.9936 3064.2370 3067.9566 3072.8542 3079.2453 3080.9483 3085.0749 3085.3642 3086.0429 3099.8891 3109.2516 2.9629 2.9944 3.3067 3.0018 3.2852 4.1621 3.0067 2.7326 3.3882 3.0092 1.5937 1.5146 2.0702 2.4568 4.4888 2.8947 4.1001 3.3725 2.3222 4.0907 4.7811 2.7405 4.5955 3.9999 2.6393 8.0879 4.0508 4.1209 1.1144 1.1150 1.6847 3.3947 3.2119 2.2740 3.2849 3.0660 2.6374 2.9076 4.5441 2.0470 3.1753 4.3255 2.1083 2.1470 2.2675 1.5394 1.6001 4.0844 1.0851 1.3142 1.1269 1.1168 1.2049 1.4360 1.2252 1.2303 1.2239 1.2159 1.3433 1.2514 1.2272 1.2213 1.0825 1.0967 1.0753 1.0393 1.0424 1.0868 1.0717 1.0776 1.0535 1.0584 1.0683 1.0682 1.0672 1.0651 1.0469 1.0521 1.0367 1.0614 1.1003 1.0968 1.1036 1.0951 1.0977 1.0974 1.0978 1.0946 1.1023 1.1031 0.0006 0.0017 0.0023 0.0061 0.0097 0.0190 0.0232 0.0381 0.0605 0.0728 0.0484 0.0494 0.0731 0.1001 0.2073 0.1425 0.2974 0.2732 0.2159 0.4027 0.5070 0.3326 0.5985 0.6751 0.5523 2.0039 1.0992 1.5138 0.4242 0.4274 0.6868 1.4844 1.4124 1.0821 1.7098 1.8527 1.6024 1.7879 2.8706 1.3331 2.1227 2.9451 1.4735 1.5200 1.6519 1.1839 1.2379 3.2355 0.9121 1.1979 1.0631 1.0584 1.1514 1.4709 1.2722 1.3085 1.3031 1.3044 1.4599 1.3783 1.3959 1.3978 1.3282 1.3596 1.3363 1.3031 1.3093 1.3679 1.3636 1.3731 1.3734 1.3814 5.4331 5.4820 5.5378 5.5330 5.4887 5.5291 5.4525 5.6243 6.0872 6.0824 6.1399 6.1176 6.1391 6.1538 6.1574 6.1422 6.2409 6.2834 0.5441 0.6914 0.1084 0.7211 1.8935 0.4072 2.9622 1.1462 18.5274 1.0618 2.4639 2.4842 6.1798 8.2982 11.7451 2.8096 7.6514 10.9526 5.2259 14.4851 11.1030 0.7465 30.1064 9.1193 31.7700 154.9556 72.2918 9.2011 5.2184 5.3916 1.3467 139.8138 78.7915 7.7825 191.3733 158.7553 58.7597 52.0830 51.8209 13.1961 105.0973 31.5947 9.2554 11.9631 37.5542 4.9140 3.0876 37.4655 1.0640 55.2271 1.0121 0.4912 4.3452 10.0709 0.8805 4.2451 13.5262 6.7826 3.3573 1.3722 25.4515 31.0491 3.3946 15.8680 6.5877 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