Gaussian 09 GINC-KIMIK2027 CBGUSER 000076350 EM64L-G09RevD.01 10-Jun-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 242.0188219999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7817.inp" -scrdir="/scratch/" chk=000076350.chk nprocshared=4 mem=7GB #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 000076350 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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 2 2 2 3 4 5 6 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 3 4 7 14 5 6 8 15 10 11 12 13 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.6173 1.6173 1.5015 1.7819 1.6173 1.6173 1.5015 1.7818 1.4226 1.4232 1.4232 1.4225 1.5421 1.5479 1.5479 1.5422 1.0957 1.0952 1.0953 1.0948 1.0953 1.0947 1.0956 1.0952 1.0938 1.0921 1.0938 1.0938 1.0921 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 10 10 10 11 11 12 3 3 3 9 9 16 4 4 4 9 9 18 5 5 5 9 9 20 6 6 6 9 9 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 15 15 15 15 15 15 4 7 14 7 14 14 6 8 15 8 15 15 10 11 12 13 11 12 13 12 13 13 9 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.5536 113.9326 105.6282 113.9304 105.6116 113.2375 103.5445 113.9274 105.6383 113.9298 105.6315 113.225 119.1485 119.1923 119.1785 119.1473 109.4326 109.4616 109.2808 109.7531 109.4664 109.4319 111.3653 107.4825 108.7728 110.6551 111.3578 107.0286 111.2783 108.6138 107.2782 111.1148 111.529 106.8285 111.2651 108.6217 107.2768 111.1219 111.5339 106.8233 111.3717 107.4854 108.769 110.6512 111.3563 107.0282 110.0145 112.7845 110.0102 107.8994 108.0876 107.9014 110.0099 112.7856 110.013 107.8956 108.1027 107.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 4 7 14 3 7 14 3 3 3 4 4 4 7 7 7 6 8 15 5 8 15 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 6 6 6 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 24 25 26 24 25 26 24 25 26 12 12 12 13 13 13 27 28 29 27 28 29 27 28 29 9 16 17 9 18 19 9 20 21 9 22 23 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 43.901 168.1982 -66.8855 -43.8393 -168.1379 66.9595 -65.8704 54.6464 175.1626 -175.19 -54.6733 65.843 59.4773 179.994 -59.4897 -43.8942 -168.1812 66.9143 43.9179 168.2033 -66.8956 -175.1966 -54.6872 65.8189 -65.8752 54.6342 175.1403 59.4632 179.9726 -59.5213 -54.6328 -175.987 68.4606 54.3588 -68.2635 176.6056 54.4152 -68.2128 176.6591 -54.618 -175.9732 68.4752 57.4252 176.9114 -64.1772 -62.8906 56.5956 175.5071 177.2796 -63.2342 55.6773 -57.2887 63.8816 -177.043 62.8489 -175.9809 -56.9054 -177.0291 -55.8589 63.2166 -177.0422 -55.866 63.2109 62.8379 -175.9859 -56.9091 -57.3051 63.8711 -177.0521 177.2575 -63.2511 55.6564 -62.9089 56.5825 175.4901 57.4094 176.9008 -64.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7270 LenP2D= 23477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.94D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00598 0.00693 0.01195 0.01226 0.01404 0.01435 0.02884 0.04089 0.04166 0.04314 0.04480 0.04956 0.05359 0.05418 0.05753 0.05757 0.06174 0.06367 0.06373 0.06570 0.06644 0.07523 0.07603 0.07612 0.08490 0.09542 0.10498 0.11429 0.11482 0.11793 0.11869 0.11908 0.12455 0.13394 0.13500 0.13902 0.14112 0.14332 0.14382 0.15780 0.15998 0.16000 0.16000 0.16000 0.16104 0.16573 0.17862 0.19805 0.20308 0.20512 0.24932 0.26327 0.27077 0.27599 0.27666 0.27895 0.30973 0.34171 0.34205 0.34209 0.34223 0.34242 0.34267 0.34314 0.34363 0.34382 0.34384 0.34393 0.34567 0.34568 0.35221 0.40009 0.40075 0.42007 0.42788 0.45349 0.47123 0.47595 0.66432 0.76172 RFO step: Lambda=-4.02977341D-07. 1 2 3 0.00250866 0.00000313 0.00000000 0.00000196 0.00000076 0.00000076 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 A55 A56 A57 A58 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 D73 D74 D75 D76 D77 D78 3.33776 3.30869 2.98211 3.51876 3.30868 3.33777 2.98211 3.51876 2.78989 2.80175 2.80175 2.78990 2.93409 2.93234 2.93235 2.93409 2.08744 2.10201 2.10012 2.07935 2.10012 2.07935 2.08744 2.10201 2.08070 2.08191 2.08106 2.08070 2.08191 2.08106 1.78074 1.95483 1.84605 1.97366 1.85330 2.03332 1.78074 1.97367 1.85329 1.95483 1.84604 2.03334 2.06520 2.08948 2.08950 2.06517 1.91577 1.91534 1.85979 1.94014 1.91534 1.91576 1.97735 1.81324 1.92361 1.94641 1.90978 1.89013 1.96273 1.92246 1.81349 1.91663 1.94638 1.89923 1.96274 1.92245 1.81349 1.91662 1.94637 1.89925 1.97733 1.81324 1.92361 1.94643 1.90979 1.89012 1.89399 1.93863 1.89056 1.91572 1.91261 1.91199 1.89400 1.93861 1.89057 1.91572 1.91261 1.91199 0.63486 2.75070 -1.30030 -0.63500 -2.73775 1.29467 -1.16947 0.93793 3.03852 -3.05281 -0.94541 1.15518 1.01495 3.12236 -1.06024 -0.63498 -2.73773 1.29467 0.63491 2.75076 -1.30023 -3.05290 -0.94550 1.15508 -1.16957 0.93783 3.03841 1.01486 3.12226 -1.06034 -0.92222 -3.03742 1.22418 0.90794 -1.23609 3.01534 0.90787 -1.23615 3.01527 -0.92232 -3.03752 1.22407 1.08547 3.12387 -1.06854 -1.05162 0.98678 3.07756 -3.12480 -1.08641 1.00437 -1.06434 1.08297 -3.09351 1.05796 -3.07792 -0.97121 -3.10268 -0.95537 1.15134 -3.10264 -0.95534 1.15137 1.05799 -3.07789 -0.97118 -1.06430 1.08300 -3.09348 -3.12475 -1.08636 1.00443 -1.05156 0.98683 3.07762 1.08553 3.12392 -1.06848 -0.00018 0.00011 0.00014 0.00007 0.00011 -0.00018 0.00014 0.00007 0.00004 0.00003 0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00006 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00025 -0.00018 0.00060 0.00035 -0.00018 -0.00025 0.00060 0.00035 -0.00005 -0.00010 -0.00010 -0.00005 -0.00009 0.00003 0.00003 -0.00009 0.00000 -0.00008 -0.00013 0.00001 -0.00013 0.00001 0.00000 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 0.00043 -0.00016 0.00017 0.00010 -0.00011 -0.00033 0.00043 0.00010 -0.00011 -0.00016 0.00017 -0.00033 0.00060 0.00054 0.00054 0.00060 0.00006 0.00004 -0.00003 -0.00015 0.00004 0.00006 0.00003 0.00005 -0.00017 0.00007 0.00002 -0.00001 -0.00003 -0.00012 0.00005 -0.00003 0.00000 0.00014 -0.00003 -0.00012 0.00005 -0.00003 0.00000 0.00014 0.00003 0.00005 -0.00017 0.00006 0.00002 -0.00001 -0.00019 -0.00050 -0.00020 0.00037 0.00020 0.00032 -0.00019 -0.00050 -0.00020 0.00038 0.00020 0.00032 -0.00249 -0.00219 -0.00260 0.00241 0.00228 0.00273 -0.00015 -0.00012 -0.00017 -0.00065 -0.00062 -0.00067 -0.00044 -0.00042 -0.00046 0.00242 0.00229 0.00274 -0.00250 -0.00221 -0.00261 -0.00064 -0.00061 -0.00066 -0.00013 -0.00011 -0.00015 -0.00043 -0.00041 -0.00045 0.00151 0.00138 0.00143 -0.00133 -0.00118 -0.00131 -0.00134 -0.00119 -0.00132 0.00151 0.00138 0.00144 0.00010 0.00023 0.00027 0.00022 0.00035 0.00040 0.00015 0.00028 0.00033 -0.00022 -0.00042 -0.00026 -0.00023 -0.00043 -0.00028 -0.00023 -0.00043 -0.00028 -0.00023 -0.00043 -0.00028 -0.00023 -0.00043 -0.00027 -0.00022 -0.00042 -0.00026 0.00015 0.00028 0.00033 0.00022 0.00035 0.00040 0.00010 0.00023 0.00027 -0.00039 0.00013 -0.00011 0.00005 0.00013 -0.00039 -0.00011 0.00005 0.00013 0.00005 0.00005 0.00013 0.00001 0.00009 0.00009 0.00001 -0.00003 0.00002 0.00006 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00003 0.00003 -0.00003 0.00003 0.00013 0.00001 0.00013 0.00001 -0.00002 -0.00021 0.00013 0.00001 -0.00002 0.00001 0.00013 -0.00021 0.00035 -0.00013 -0.00013 0.00036 -0.00008 0.00004 -0.00024 0.00029 0.00004 -0.00008 0.00020 -0.00003 -0.00013 -0.00013 0.00009 -0.00002 0.00017 -0.00014 -0.00002 0.00002 0.00007 -0.00012 0.00017 -0.00014 -0.00002 0.00002 0.00007 -0.00012 0.00020 -0.00003 -0.00013 -0.00013 0.00009 -0.00002 -0.00005 0.00016 -0.00013 -0.00001 0.00002 0.00000 -0.00005 0.00016 -0.00013 -0.00001 0.00002 0.00000 -0.00072 -0.00063 -0.00080 0.00037 0.00027 0.00056 0.00010 0.00015 0.00017 -0.00009 -0.00004 -0.00002 0.00007 0.00012 0.00014 0.00037 0.00027 0.00056 -0.00073 -0.00063 -0.00081 -0.00009 -0.00003 -0.00001 0.00010 0.00016 0.00018 0.00007 0.00013 0.00015 0.00081 0.00089 0.00098 0.00005 0.00001 0.00022 0.00006 0.00001 0.00023 0.00082 0.00090 0.00099 -0.00056 -0.00056 -0.00061 -0.00090 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-0.00033 0.00037 0.00023 0.00032 -0.00321 -0.00282 -0.00339 0.00278 0.00256 0.00329 -0.00005 0.00003 0.00001 -0.00074 -0.00066 -0.00069 -0.00038 -0.00030 -0.00032 0.00279 0.00257 0.00330 -0.00324 -0.00284 -0.00341 -0.00073 -0.00064 -0.00067 -0.00003 0.00005 0.00002 -0.00036 -0.00028 -0.00031 0.00232 0.00226 0.00242 -0.00127 -0.00117 -0.00109 -0.00127 -0.00117 -0.00109 0.00233 0.00228 0.00243 -0.00046 -0.00033 -0.00033 -0.00068 -0.00055 -0.00055 -0.00054 -0.00041 -0.00041 -0.00027 -0.00051 -0.00045 -0.00009 -0.00033 -0.00027 0.00003 -0.00021 -0.00015 0.00002 -0.00022 -0.00016 -0.00011 -0.00035 -0.00028 -0.00028 -0.00052 -0.00046 -0.00053 -0.00041 -0.00041 -0.00067 -0.00054 -0.00054 -0.00046 -0.00033 -0.00033 3.33711 3.30864 2.98260 3.51916 3.30863 3.33712 2.98260 3.51915 2.78997 2.80170 2.80170 2.78997 2.93401 2.93247 2.93247 2.93401 2.08741 2.10195 2.10005 2.07933 2.10005 2.07933 2.08741 2.10195 2.08065 2.08179 2.08102 2.08065 2.08179 2.08102 1.78130 1.95468 1.84635 1.97377 1.85318 2.03278 1.78130 1.97377 1.85317 1.95468 1.84634 2.03279 2.06615 2.08989 2.08991 2.06612 1.91575 1.91542 1.85952 1.94028 1.91542 1.91574 1.97758 1.81325 1.92332 1.94635 1.90990 1.89010 1.96288 1.92220 1.81352 1.91661 1.94645 1.89925 1.96289 1.92220 1.81352 1.91661 1.94645 1.89926 1.97756 1.81325 1.92332 1.94636 1.90990 1.89010 1.89375 1.93829 1.89023 1.91608 1.91283 1.91231 1.89375 1.93827 1.89024 1.91608 1.91284 1.91231 0.63164 2.74788 -1.30369 -0.63222 -2.73520 1.29796 -1.16952 0.93796 3.03852 -3.05355 -0.94607 1.15449 1.01457 3.12206 -1.06056 -0.63218 -2.73517 1.29797 0.63168 2.74792 -1.30364 -3.05362 -0.94615 1.15441 -1.16960 0.93788 3.03844 1.01450 3.12198 -1.06065 -0.91990 -3.03516 1.22659 0.90666 -1.23727 3.01425 0.90660 -1.23733 3.01418 -0.91998 -3.03524 1.22651 1.08501 3.12353 -1.06887 -1.05229 0.98623 3.07701 -3.12534 -1.08682 1.00396 -1.06461 1.08245 -3.09396 1.05787 -3.07825 -0.97148 -3.10265 -0.95559 1.15118 -3.10262 -0.95556 1.15121 1.05789 -3.07824 -0.97146 -1.06459 1.08248 -3.09394 -3.12528 -1.08676 1.00402 -1.05223 0.98629 3.07708 1.08507 3.12359 -1.06881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000035 0.008990 0.002509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.493932e-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 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 3 4 7 14 5 6 8 15 10 11 12 13 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.7663 1.7509 1.5781 1.862 1.7509 1.7663 1.5781 1.862 1.4763 1.4826 1.4826 1.4764 1.5527 1.5517 1.5517 1.5527 1.1046 1.1123 1.1113 1.1003 1.1113 1.1003 1.1046 1.1123 1.1011 1.1017 1.1013 1.1011 1.1017 1.1013 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 10 10 10 11 11 12 3 3 3 9 9 16 4 4 4 9 9 18 5 5 5 9 9 20 6 6 6 9 9 22 1 1 1 24 24 25 2 2 2 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 15 15 15 15 15 15 4 7 14 7 14 14 6 8 15 8 15 15 10 11 12 13 11 12 13 12 13 13 9 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.0291 112.0034 105.7707 113.0824 106.1865 116.5009 102.0289 113.0827 106.1859 112.0034 105.7703 116.5016 118.3272 119.7184 119.7197 118.3254 109.7654 109.7408 106.5584 111.1619 109.7408 109.7651 113.2937 103.8908 110.2147 111.5213 109.4225 108.2963 112.4564 110.1487 103.905 109.8146 111.5194 108.8181 112.457 110.1485 103.9052 109.814 111.519 108.8187 113.2926 103.8909 110.2149 111.522 109.4228 108.2962 108.5177 111.0755 108.3213 109.7624 109.5843 109.5488 108.5181 111.0743 108.3219 109.7624 109.5844 109.5489 -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 = -0.0001|-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 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 D73 D74 D75 D76 D77 4 7 14 3 7 14 3 3 3 4 4 4 7 7 7 6 8 15 5 8 15 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 6 6 6 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 12 12 12 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 11 11 11 24 25 26 24 25 26 24 25 26 12 12 12 13 13 13 27 28 29 27 28 29 27 28 29 9 16 17 9 18 19 9 20 21 9 22 23 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 36.3747 157.6034 -74.5017 -36.3827 -156.8616 74.1789 -67.0059 53.7393 174.0942 -174.9132 -54.168 66.1869 58.1525 178.8978 -60.7473 -36.3816 -156.8606 74.1793 36.3779 157.6069 -74.4976 -174.918 -54.1732 66.1814 -67.0113 53.7335 174.0881 58.1474 178.8921 -60.7532 -52.8393 -174.0313 70.1402 52.0211 -70.823 172.7664 52.0171 -70.8264 172.7623 -52.8449 -174.0373 70.1342 62.193 178.9845 -61.2227 -60.2532 56.5382 176.331 -179.038 -62.2466 57.5463 -60.9823 62.0493 -177.2451 60.6166 -176.3518 -55.6462 -177.7705 -54.7389 65.9667 -177.7682 -54.7369 65.9687 60.6186 -176.3501 -55.6445 -60.9801 62.0512 -177.2432 -179.0349 -62.2436 57.5496 -60.2498 56.5415 176.3347 62.1963 178.9876 -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 = 0.0001|-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|-DE/DX = 0.0|-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 0 242.0188219999999 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823478 0.000000 1.617259 5.348325 0.000000 1.617265 4.666185 2.541061 0.000000 4.665697 1.617258 4.282974 3.571097 0.000000 5.348687 1.617281 4.893955 4.283476 2.540916 0.000000 1.501524 6.873161 2.615394 2.615365 5.511425 6.634927 0.000000 6.873481 1.501534 6.634785 5.512197 2.615323 2.615379 7.841626 0.000000 3.064945 3.064912 2.449554 2.453603 2.453398 2.449640 4.358737 4.358819 0.000000 2.623049 4.480918 1.422563 2.903818 3.790781 3.785447 3.909910 5.853600 1.542135 0.000000 2.624158 3.645027 2.904476 1.423177 2.968253 2.959996 3.910732 4.551395 1.547866 2.522377 0.000000 3.644747 2.623952 2.959598 2.968612 1.423159 2.904431 4.550886 3.910641 1.547868 2.522828 2.532044 0.000000 4.481100 2.623027 3.785434 3.790984 2.903720 1.422531 5.853639 3.909873 1.542158 2.515352 2.522921 2.522385 0.000000 1.781926 6.781728 2.709887 2.709595 5.924694 5.915575 2.746111 7.802529 3.894737 3.255709 3.257190 4.955500 4.945539 0.000000 6.781451 1.781801 5.914984 5.925039 2.709964 2.709861 7.801881 2.745815 3.894694 4.945263 4.955663 3.256997 3.255797 7.789403 0.000000 3.532824 4.643174 2.039766 3.896663 4.055058 4.087156 4.643204 6.111232 2.184190 1.095664 3.484487 2.740124 2.787279 4.213766 4.696635 0.000000 2.926143 5.092681 2.055667 3.313253 4.625311 4.082934 4.317417 6.411208 2.192641 1.095150 2.811700 3.489047 2.736493 2.901409 5.609629 1.761426 0.000000 2.923533 4.334820 3.309716 2.054311 3.942142 3.288121 4.315222 5.181974 2.194772 2.807152 1.095292 3.494974 2.743036 2.899046 5.619748 3.821331 2.653597 0.000000 3.531287 3.156250 3.899529 2.037042 2.637033 2.680766 4.641212 3.758659 2.199590 3.489286 1.094792 2.766538 2.808177 4.209138 4.729194 4.344674 3.827606 1.758563 0.000000 4.334635 2.923003 3.287837 3.942595 2.054424 3.309484 5.181533 4.314737 2.194893 2.743109 3.495067 1.095332 2.807189 5.619682 2.898473 2.503727 3.743963 4.352775 3.798414 0.000000 3.155888 3.531125 2.680301 2.637558 2.036974 3.899562 3.758042 4.641243 2.199617 2.808076 2.766622 1.094746 3.489297 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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 0.74218 1.22741 0.95265 1.02799 1.01920 0.21240 1.83240 1.83246 1.83231 0.16426 0.16473 0.16482 0.59925 0.59409 0.59492 0.18251 0.22503 0.26971 0.74218 1.22741 0.95265 1.02799 1.01921 0.21236 1.83240 1.83246 1.83231 0.16425 0.16473 0.16482 0.59927 0.59402 0.59501 0.18244 0.22512 0.26969 1.13219 0.85955 0.92048 0.93895 1.13096 1.16178 1.20305 0.34950 0.35099 0.42318 1.13220 0.85953 0.92148 0.94217 1.06032 1.18076 1.25185 0.26716 0.41234 0.44102 1.13220 0.85953 0.92149 0.94218 1.06029 1.18068 1.25194 0.26710 0.41228 0.44106 1.13219 0.85955 0.92048 0.93894 1.13091 1.16179 1.20310 0.34946 0.35096 0.42323 1.13259 0.85911 0.96148 0.99230 1.11062 1.10990 1.15711 0.41737 0.40715 0.44182 1.13259 0.85911 0.96147 0.99230 1.11055 1.10998 1.15711 0.41732 0.40723 0.44182 1.17428 0.81401 0.72471 0.47736 0.86122 0.87572 0.87419 0.02511 0.00639 -0.01122 1.17432 0.81409 0.73663 0.65908 0.79513 0.87094 0.95428 0.07000 0.08810 0.24358 1.17432 0.81409 0.73956 0.63647 0.82401 0.89434 0.90020 0.10509 0.18936 0.07742 1.17432 0.81409 0.73956 0.63652 0.82410 0.89434 0.90015 0.10515 0.18941 0.07743 1.17432 0.81409 0.73664 0.65904 0.79509 0.87101 0.95430 0.06997 0.08812 0.24357 1.17402 0.81435 0.71561 0.79293 0.94038 0.94492 0.93656 0.20768 0.21838 0.20879 1.17402 0.81435 0.71562 0.79292 0.94040 0.94498 0.93658 0.20767 0.21841 0.20870 0.51687 0.23288 0.51993 0.26471 0.52048 0.27035 0.51211 0.19227 0.52046 0.27036 0.51214 0.19220 0.51691 0.23281 0.51992 0.26475 0.50087 0.20588 0.50860 0.26076 0.50034 0.20116 0.50085 0.20585 0.50860 0.26075 0.50037 0.20112 -0.0008 -9.1066 -0.0038 9.1066 -127.1753 -110.0091 -103.8609 0.0071 -26.1278 -0.0020 -13.4935 3.6726 9.8209 0.0071 -26.1278 -0.0020 -0.0587 -27.3703 0.0042 0.0094 -94.6764 -0.0359 0.0126 -2.2363 -0.0024 -9.2548 -4595.9593 -647.0123 -557.7463 0.0314 -314.6186 0.0228 0.0058 1.6116 -0.0015 -933.8457 -833.2012 -199.2918 0.0024 -9.3165 0.0160 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 0 242.0188219999999 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075645 0.000000 1.766267 5.584820 0.000000 1.750882 4.789877 2.733917 0.000000 4.789907 1.750876 4.404047 3.630361 0.000000 5.584782 1.766271 5.046537 4.403986 2.733913 0.000000 1.578064 7.022845 2.774628 2.778915 5.501710 6.837851 0.000000 7.022846 1.578064 6.837889 5.501686 2.778915 2.774632 7.892577 0.000000 3.216852 3.216852 2.530466 2.522622 2.522631 2.530455 4.474390 4.474400 0.000000 2.788184 4.655464 1.476347 3.009356 3.872693 3.839317 4.086217 5.999636 1.552655 0.000000 2.799557 3.736557 3.034113 1.482622 3.032978 3.014138 4.103848 4.540495 1.551729 2.539312 0.000000 3.736563 2.799570 3.014191 3.032948 1.482622 3.034124 4.540485 4.103855 1.551731 2.538930 2.560124 0.000000 4.655465 2.788166 3.839320 3.872688 3.009340 1.476353 5.999627 4.086220 1.552654 2.489087 2.538928 2.539308 0.000000 1.862049 7.198684 2.893904 2.889721 6.209361 6.306106 2.929136 8.088704 4.196554 3.534611 3.553862 5.185140 5.301223 0.000000 7.198675 1.862047 6.306130 6.209320 2.889704 2.893897 8.088702 2.929145 4.196519 5.301179 5.185107 3.553867 3.534531 8.387794 0.000000 3.679405 4.849283 2.045194 4.015289 4.156193 4.149349 4.781025 6.330159 2.211174 1.104624 3.514645 2.773878 2.758330 4.470044 5.093571 0.000000 3.112515 5.232343 2.133491 3.387097 4.697335 4.077635 4.574133 6.497204 2.190125 1.112338 2.783390 3.503975 2.689465 3.224939 5.947074 1.796930 0.000000 3.135279 4.418119 3.426531 2.137372 4.022004 3.296059 4.600662 5.154062 2.193640 2.795671 1.111336 3.521410 2.735194 3.260327 5.837758 3.814784 2.577620 0.000000 3.676118 3.198380 4.025275 2.047687 2.682016 2.748126 4.782887 3.683002 2.207092 3.510463 1.100345 2.792496 2.848576 4.488734 4.886086 4.380260 3.806753 1.798535 0.000000 4.418108 3.135323 3.296091 4.021966 2.137370 3.426584 5.154028 4.600695 2.193635 2.735172 3.521405 1.111337 2.795674 5.837787 3.260365 2.505092 3.747175 4.363243 3.831604 0.000000 3.198384 3.676121 2.748201 2.681959 2.047689 4.025264 3.682991 4.782874 2.207088 2.848589 2.792476 1.100345 3.510457 4.886105 4.488756 3.188748 3.869428 3.831584 3.078477 1.798543 0.000000 4.849295 3.679403 4.149325 4.156231 4.015300 2.045200 6.330164 4.781061 2.211182 2.758315 2.773913 3.514649 1.104624 5.093629 4.469949 3.145570 2.488218 2.505157 3.188773 3.814773 4.380262 0.000000 5.232370 3.112443 4.077675 4.697333 3.387021 2.133499 6.497207 4.574079 2.190128 2.689498 3.503977 2.783360 1.112338 5.947170 3.224785 2.488269 2.989542 3.747212 3.869407 2.577593 3.806736 1.796928 0.000000 2.445783 8.036097 3.136648 3.834548 6.995951 7.136688 3.167161 9.026188 4.911969 3.954374 4.509212 5.837101 6.002269 1.101061 9.082429 4.712234 3.617670 4.237555 5.497442 6.345911 5.493767 5.784839 6.505875 0.000000 2.481196 6.828989 3.062212 3.066348 6.083607 5.715005 3.837960 7.733958 3.851589 3.220453 3.247276 5.094216 4.689516 1.101699 8.001148 4.174412 2.616406 2.664191 4.209969 5.720235 5.031305 4.296477 5.361739 1.801772 0.000000 2.443187 7.680570 3.839806 3.125839 6.690186 6.838083 3.182195 8.393362 4.900041 4.482447 3.956007 5.837188 6.003810 1.101252 9.027800 5.475366 4.190120 3.626325 4.715343 6.609117 5.469311 5.773877 6.763154 1.799434 1.799562 0.000000 8.036122 2.445787 7.136755 6.995938 3.834539 3.136694 9.026212 3.167143 4.911985 6.002287 5.837102 4.509251 3.954365 9.082471 1.101061 5.784861 6.505839 6.345926 5.493762 4.237637 5.497484 4.712205 3.617610 9.794470 8.591060 9.715338 0.000000 6.828969 2.481177 5.715017 6.083551 3.066350 3.062135 7.733964 3.837953 3.851513 4.689432 5.094140 3.247295 3.220288 8.001123 1.101698 4.296385 5.361574 5.720142 5.031248 2.664263 4.210030 4.174205 2.616158 8.590989 7.617330 8.745580 1.801771 0.000000 7.680512 2.443193 6.838044 6.690113 3.125779 3.839802 8.393306 3.182257 4.899958 6.003701 5.837137 3.955939 4.482340 9.027758 1.101252 5.773725 6.763010 6.609076 5.469298 3.626258 4.715296 5.475258 4.189916 9.715251 8.745568 9.637931 1.799436 1.799562 0.000000 1.1799214 0.2494698 0.2436528 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 7181 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.56D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1407.15932841352 -1406.71709135242 0.442237061099 -1407.54012606852 -0.823034716099 -1407.76284307821 -0.222717009690 -1407.83668071696 -0.073837638749 -1407.84493158020 -0.008250863234 -1407.84597974252 -0.001048162325 -1407.84604882329 -0.000069080770 -1407.84606717789 -0.000018354595 -1407.84607048820 -0.000003310312 -1407.84638779606 -0.000317307858 -1407.84638827452 -0.000000478462 -1407.84638811237 0.000000162151 -1407.84638849629 -0.000000383922 -1407.84638850431 -0.000000008016 -1407.84638850468 -0.000000000378 -1407.84638850474 -0.000000000056 -1407.84638850477 -0.000000000030 -1407.84638850477 0.000000000000 -1407.84638850 19 1.404745194415e+03 -6.249796170020e+03 1.973126346624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05459080e-04 -3.58280184e+00 -1.50579478e-03 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 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043355437 -0.007396447 0.028811473 0.043351442 -0.007330552 -0.028732963 0.014255769 -0.033284551 -0.054331394 0.035060632 0.045361464 0.019408296 -0.035040005 0.045384559 -0.019388079 -0.014224588 -0.033305651 0.054312478 -0.047212907 0.052921312 -0.041907725 0.047228923 0.052888776 0.041925407 -0.000004186 -0.002584476 -0.000021848 0.021098914 -0.012809215 0.001387237 0.021917716 -0.006886697 0.009207805 -0.021911208 -0.006901350 -0.009208813 -0.021094989 -0.012784795 -0.001445066 -0.011645549 -0.017968113 0.021281462 0.011598919 -0.018007835 -0.021327932 0.000261604 -0.001726791 -0.005830199 0.000737900 -0.007639100 0.009529991 0.000344742 -0.009613548 0.007569788 0.002344057 0.003584755 -0.000823675 -0.000344327 -0.009601161 -0.007549526 -0.002371477 0.003599256 0.000818962 -0.000277997 -0.001765366 0.005881063 -0.000749974 -0.007628850 -0.009533892 -0.003958161 -0.001915451 -0.002731548 0.003083037 -0.005250496 0.004994308 -0.001824187 0.003901844 0.002559792 0.003963350 -0.001900178 0.002720761 -0.003093471 -0.005267691 -0.004999178 0.001861460 0.003926350 -0.002576985 0.054331394 0.021486386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1407.91070008393 -1407.91080367124 -0.000103587309 -1407.91076497567 0.000038695570 -1407.91081191094 -0.000046935269 -1407.91081362123 -0.000001710290 -1407.91084876734 -0.000035146117 -1407.91084927560 -0.000000508256 -1407.91084916771 0.000000107886 -1407.91084929120 -0.000000123485 -1407.91084929653 -0.000000005331 -1407.91084929671 -0.000000000178 -1407.91084929684 -0.000000000128 -1407.91084929685 -0.000000000013 -1407.91084930 13 1.402491795991e+03 -6.126420439579e+03 1.913594645440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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29.117596 29.117723 29.118784 29.118794 15.957850 15.959435 15.957858 15.959280 15.957459 15.953735 15.953832 15.606488 15.606507 14.674430 14.674476 14.669070 14.669216 14.675282 14.675295 2.373060 2.462280 2.682163 2.691165 2.745888 2.806367 1.702064 1.604601 1.546672 1.668038 1.660556 1.732656 1.980696 1.924079 1.538557 1.744972 1.391832 1.711455 1.298440 1.379290 1.409283 1.330927 1.350098 1.353914 1.039518 1.100928 1.254434 1.449759 1.519040 1.534074 2.240985 2.348006 2.370371 2.172603 2.248579 2.227137 2.168701 2.210850 2.271450 2.205691 2.211818 2.209846 2.211690 2.236886 3.167327 3.097472 2.513363 2.694315 2.058302 1.428896 2.098852 2.007706 1.790403 1.703966 2.037112 1.770442 1.513962 1.407061 1.525055 1.240749 1.489051 1.675068 1.483434 1.084288 1.402611 2.386203 1.446266 1.575930 1.636860 1.514894 1.530647 1.483160 1.707678 1.588560 1.491539 1.469937 1.580866 1.727107 1.459488 1.521910 1.431014 1.381651 1.812208 1.990248 2.165459 2.283631 1.971446 2.498103 2.233955 1.661749 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74228 1.22727 0.95457 1.02684 1.03150 0.32383 1.82946 1.82971 1.83022 0.16521 0.16532 0.16519 0.55849 0.55775 0.56658 0.24546 0.22949 0.26409 0.74228 1.22727 0.95457 1.02684 1.03149 0.32383 1.82946 1.82970 1.83022 0.16521 0.16532 0.16519 0.55849 0.55769 0.56664 0.24546 0.22955 0.26402 1.13247 0.85932 0.94194 0.94729 1.09791 1.13196 1.15819 0.37153 0.38793 0.44624 1.13246 0.85932 0.94145 0.94981 1.01560 1.13138 1.24307 0.31145 0.42528 0.46861 1.13246 0.85932 0.94145 0.94981 1.01560 1.13137 1.24308 0.31145 0.42530 0.46859 1.13247 0.85932 0.94194 0.94729 1.09793 1.13188 1.15823 0.37155 0.38790 0.44624 1.13275 0.85900 0.97191 1.00745 1.12933 1.06454 1.11283 0.45286 0.41040 0.43860 1.13275 0.85900 0.97191 1.00745 1.12934 1.06462 1.11276 0.45287 0.41045 0.43854 1.17433 0.81403 0.72598 0.48360 0.85331 0.86946 0.87096 0.02818 0.00607 0.00102 1.17442 0.81410 0.73703 0.66469 0.77096 0.86211 0.94454 0.07188 0.10340 0.21861 1.17443 0.81408 0.74159 0.64799 0.79798 0.88385 0.89320 0.11090 0.16603 0.09080 1.17443 0.81408 0.74159 0.64799 0.79797 0.88388 0.89317 0.11089 0.16602 0.09081 1.17442 0.81410 0.73703 0.66469 0.77097 0.86215 0.94448 0.07189 0.10342 0.21860 1.17415 0.81437 0.71671 0.81563 0.92202 0.93071 0.90580 0.20831 0.21613 0.20102 1.17415 0.81437 0.71671 0.81562 0.92202 0.93075 0.90576 0.20831 0.21616 0.20099 0.51243 0.24783 0.51284 0.28647 0.51347 0.29099 0.50841 0.20295 0.51347 0.29100 0.50841 0.20295 0.51243 0.24783 0.51284 0.28647 0.49864 0.21294 0.50293 0.25478 0.49828 0.21000 0.49864 0.21293 0.50293 0.25478 0.49828 0.21000 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 P P O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.286765 1.286768 -0.474768 -0.478442 -0.478448 -0.474764 -0.579697 -0.579696 0.173075 -0.361738 -0.320851 -0.320837 -0.361757 -0.904842 -0.904844 0.239741 0.200688 0.195539 0.288638 0.195537 0.288636 0.239746 0.200688 0.288421 0.242288 0.291724 0.288423 0.242286 0.291722 0.00000 5.22233167e-05 -3.44921205e+00 -9.55089005e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -8.7670 -0.0024 8.7670 -115.1637 -111.7824 -105.1399 0.0079 -28.8186 -0.0019 -4.4684 -1.0871 5.5555 0.0079 -28.8186 -0.0019 0.0197 -29.6557 0.0007 0.0085 -85.0668 -0.0172 0.0002 -5.3970 -0.0034 -9.2011 -4611.5575 -714.0262 -602.4008 0.0847 -343.9091 -0.0122 -0.0187 18.6754 -0.0169 -1015.6294 -897.7766 -219.1705 -0.0343 -15.4245 -0.0204 0 -1407.9108493 7.909E-9 7.885E-5 -3.3221179,-0.8082395,4.1303574,0.0059086,-21.4258897,-0.0014448 C01 [X(C7H14O6P2)] 0.0000522 -3.449212 -0.0009551 @ 0.000198911 -0.000254959 -0.000167282 -0.000198676 -0.000254903 0.000167399 -0.000166164 0.000118775 0.000129498 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AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000076350 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H14O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.0188219999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25236.inp" -scrdir="/scratch/" chk=000076350-Freq.chk nprocshared=8 mem=31GB #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 000076350 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 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| 0.000288 0.000093 0.023884 0.008400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.218845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.4230948152 194 440 194 67 67 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 29 29 29 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 0 242.0188219999999 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075645 0.000000 1.766267 5.584820 0.000000 1.750882 4.789877 2.733917 0.000000 4.789907 1.750877 4.404047 3.630360 0.000000 5.584782 1.766272 5.046538 4.403986 2.733914 0.000000 1.578064 7.022846 2.774628 2.778915 5.501710 6.837851 0.000000 7.022847 1.578064 6.837889 5.501687 2.778916 2.774632 7.892578 0.000000 3.216853 3.216852 2.530467 2.522622 2.522631 2.530455 4.474391 4.474400 0.000000 2.788184 4.655465 1.476347 3.009355 3.872694 3.839317 4.086217 5.999637 1.552655 0.000000 2.799558 3.736556 3.034113 1.482622 3.032978 3.014138 4.103848 4.540495 1.551728 2.539312 0.000000 3.736563 2.799570 3.014191 3.032948 1.482622 3.034124 4.540485 4.103855 1.551731 2.538930 2.560123 0.000000 4.655465 2.788166 3.839320 3.872687 3.009341 1.476354 5.999627 4.086220 1.552654 2.489087 2.538927 2.539308 0.000000 1.862049 7.198684 2.893904 2.889721 6.209361 6.306107 2.929136 8.088704 4.196554 3.534611 3.553863 5.185140 5.301222 0.000000 7.198675 1.862047 6.306130 6.209320 2.889704 2.893897 8.088702 2.929145 4.196519 5.301179 5.185107 3.553867 3.534532 8.387794 0.000000 3.679406 4.849284 2.045195 4.015289 4.156194 4.149349 4.781025 6.330160 2.211175 1.104624 3.514645 2.773878 2.758330 4.470044 5.093571 0.000000 3.112516 5.232343 2.133491 3.387097 4.697336 4.077636 4.574133 6.497204 2.190126 1.112339 2.783390 3.503975 2.689465 3.224938 5.947075 1.796931 0.000000 3.135281 4.418119 3.426531 2.137373 4.022004 3.296059 4.600662 5.154062 2.193640 2.795672 1.111337 3.521411 2.735193 3.260327 5.837758 3.814784 2.577619 0.000000 3.676118 3.198380 4.025275 2.047686 2.682016 2.748127 4.782887 3.683003 2.207092 3.510463 1.100345 2.792496 2.848576 4.488734 4.886087 4.380260 3.806753 1.798535 0.000000 4.418108 3.135323 3.296092 4.021966 2.137369 3.426584 5.154029 4.600695 2.193635 2.735171 3.521405 1.111338 2.795674 5.837787 3.260365 2.505092 3.747175 4.363243 3.831604 0.000000 3.198383 3.676121 2.748201 2.681959 2.047688 4.025264 3.682990 4.782875 2.207088 2.848589 2.792476 1.100346 3.510457 4.886105 4.488756 3.188749 3.869428 3.831584 3.078476 1.798543 0.000000 4.849296 3.679403 4.149325 4.156231 4.015300 2.045200 6.330164 4.781060 2.211182 2.758315 2.773912 3.514649 1.104624 5.093629 4.469949 3.145571 2.488218 2.505156 3.188773 3.814773 4.380263 0.000000 5.232370 3.112444 4.077676 4.697333 3.387022 2.133500 6.497208 4.574080 2.190128 2.689498 3.503977 2.783360 1.112339 5.947170 3.224785 2.488269 2.989542 3.747212 3.869408 2.577593 3.806736 1.796928 0.000000 2.445784 8.036097 3.136648 3.834548 6.995951 7.136689 3.167161 9.026189 4.911969 3.954374 4.509212 5.837101 6.002269 1.101061 9.082429 4.712234 3.617670 4.237555 5.497442 6.345911 5.493767 5.784840 6.505875 0.000000 2.481197 6.828989 3.062212 3.066348 6.083608 5.715006 3.837960 7.733958 3.851589 3.220453 3.247276 5.094215 4.689516 1.101699 8.001149 4.174412 2.616405 2.664192 4.209969 5.720235 5.031305 4.296477 5.361739 1.801772 0.000000 2.443187 7.680570 3.839806 3.125839 6.690186 6.838083 3.182194 8.393363 4.900040 4.482447 3.956007 5.837187 6.003810 1.101251 9.027801 5.475366 4.190120 3.626325 4.715343 6.609117 5.469310 5.773877 6.763154 1.799434 1.799562 0.000000 8.036122 2.445787 7.136755 6.995938 3.834540 3.136693 9.026212 3.167143 4.911985 6.002287 5.837101 4.509251 3.954365 9.082471 1.101061 5.784861 6.505838 6.345925 5.493762 4.237637 5.497484 4.712205 3.617610 9.794469 8.591060 9.715338 0.000000 6.828969 2.481177 5.715017 6.083550 3.066350 3.062135 7.733964 3.837952 3.851512 4.689431 5.094140 3.247295 3.220288 8.001122 1.101698 4.296385 5.361574 5.720141 5.031248 2.664262 4.210029 4.174205 2.616158 8.590989 7.617329 8.745579 1.801771 0.000000 7.680513 2.443194 6.838044 6.690113 3.125779 3.839802 8.393307 3.182256 4.899958 6.003701 5.837137 3.955940 4.482340 9.027758 1.101252 5.773726 6.763010 6.609077 5.469298 3.626258 4.715297 5.475258 4.189917 9.715251 8.745569 9.637931 1.799436 1.799562 0.000000 C7H14O6P2 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 0 242.0188219999999 AuxInfo=1/0/N:14,15,10,11,12,13,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)/CRV:8.1,9.1,14.4,15.4/rA:29P4P4OOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s3s9;s4s9;s5s9;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1799214 0.2494698 0.2436527 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= 8001 NPrTT= 39136 LenC2= 7181 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.56D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1407.20555740957 -1406.34139593634 0.864161473227 -1407.39630650991 -1.054910573574 -1407.69893174997 -0.302625240053 -1407.88630935316 -0.187377603193 -1407.90443893658 -0.018129583423 -1407.91013035731 -0.005691420725 -1407.91072516814 -0.000594810829 -1407.91079947406 -0.000074305924 -1407.91082690784 -0.000027433778 -1407.91082994588 -0.000003038040 -1407.91087148483 -0.000041538950 -1407.91087188230 -0.000000397475 -1407.91087157145 0.000000310854 -1407.91087196938 -0.000000397930 -1407.91087197506 -0.000000005685 -1407.91087197595 -0.000000000886 -1407.91087197602 -0.000000000068 -1407.91087197601 0.000000000004 -1407.91087198 19 1.402491650612e+03 -6.126420188643e+03 1.913594571240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 1.85D+02 4.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 6.79D+01 1.70D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 1.86D-01 6.72D-02. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 5.99D-05 8.88D-04. 61 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 9.76D-09 8.48D-06. 9 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 8.27D-13 6.33D-08. 1 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 3.40D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.274 0.000 120.597 -1.300 0.000 115.923 256.722 0.002 244.523 -30.922 0.000 225.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.500S 2017-06-10T07:18:25.000+02:00 -76.50552 -76.50552 -18.80662 -18.80662 -18.80256 -18.80256 -18.75350 -18.75350 -9.99535 -9.99534 -9.98155 -9.98154 -9.96514 -9.94089 -9.94088 -6.47668 -6.47667 -4.69394 -4.69394 -4.69317 -4.69317 -4.69085 -4.69084 -0.98611 -0.98045 -0.94056 -0.93976 -0.89487 -0.89254 -0.78518 -0.70829 -0.70351 -0.65776 -0.65496 -0.65135 -0.59069 -0.54855 -0.51058 -0.48138 -0.48100 -0.47442 -0.45238 -0.44749 -0.44410 -0.42597 -0.42406 -0.41797 -0.40948 -0.40697 -0.40464 -0.39094 -0.38381 -0.37300 -0.35760 -0.34997 -0.34743 -0.32704 -0.29063 -0.28816 -0.26830 -0.26728 -0.26385 -0.26289 -0.25638 -0.25610 -0.24428 -0.24368 -0.05381 -0.05378 -0.03360 -0.01481 0.02473 0.02545 0.02560 0.03489 0.03830 0.04291 0.06972 0.07557 0.08315 0.08766 0.08845 0.10614 0.11279 0.11917 0.12282 0.12566 0.13614 0.14113 0.15011 0.15870 0.16075 0.17304 0.17680 0.18710 0.18817 0.20296 0.22950 0.23647 0.23746 0.24647 0.24769 0.25914 0.26518 0.27999 0.30236 0.30876 0.33351 0.33428 0.34368 0.35674 0.39043 0.39816 0.41201 0.41788 0.41795 0.44117 0.46100 0.46206 0.47602 0.50286 0.51098 0.51656 0.52116 0.53981 0.62766 0.64353 0.66839 0.67242 0.70001 0.71964 0.75129 0.76181 0.78278 0.78827 0.79826 0.80542 0.82115 0.84984 0.86117 0.88028 0.89758 0.91322 0.93225 0.93258 0.95377 0.96560 0.99888 1.00267 1.01648 1.02301 1.05443 1.06108 1.06577 1.07423 1.09234 1.09587 1.11429 1.12930 1.14724 1.15611 1.19702 1.22587 1.28183 1.33830 1.51140 1.52599 1.58273 1.59773 1.66457 1.70140 4.61949 4.62683 4.67263 4.67553 4.73137 4.74174 6.21434 6.24742 22.39212 22.52846 22.53049 22.55834 22.56024 22.57025 22.62635 41.43595 41.45840 41.46631 41.46825 41.51288 41.52468 166.57025 166.60935 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 P P O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.286880 1.286881 -0.474775 -0.478463 -0.478468 -0.474771 -0.579702 -0.579700 0.172862 -0.361756 -0.320807 -0.320794 -0.361775 -0.904879 -0.904879 0.239748 0.200693 0.195560 0.288640 0.195557 0.288637 0.239753 0.200693 0.288421 0.242290 0.291722 0.288423 0.242288 0.291721 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 15 P P O O O O O O C C C C C C C 1.286880 1.286881 -0.474775 -0.478463 -0.478468 -0.474771 -0.579702 -0.579700 0.172862 0.078686 0.163392 0.163400 0.078671 -0.082447 -0.082447 0.00000 -1.38553279e-05 3.44918011e+00 1.51824021e-04 1.73274372e+02 9.90426739e-06 1.20597352e+02 -1.30019659e+00 9.51419557e-07 1.15923253e+02 -7.9374 -0.0010 -0.0008 0.0011 12.9352 14.0215 38.1329 45.2453 87.6793 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 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 38.1211 45.1726 87.6448 107.7933 110.8370 165.0142 165.4338 181.9490 185.3694 221.3245 221.8318 234.2150 244.3445 261.6848 263.0326 289.3936 342.3942 344.8664 366.5751 374.6049 378.1576 398.7779 460.3515 507.1857 549.2825 573.3156 597.5450 618.4896 666.8617 711.2828 711.4340 770.5267 888.4791 901.8776 928.1270 929.9006 932.2447 935.2936 947.4745 950.3596 962.2069 967.7124 987.0815 1022.7042 1094.0330 1098.4116 1120.1968 1152.9856 1154.6440 1206.8787 1210.5904 1268.7409 1322.7445 1330.3281 1338.4447 1341.6400 1341.9051 1357.5960 1374.5127 1428.9641 1429.2271 1435.7739 1436.1960 1450.9219 1450.9592 1458.5524 1469.7578 2942.0222 2946.3542 2962.6058 2966.8400 3016.0253 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