Gaussian 09 GINC-KIMIK2020 CBGUSER 000038758 EM64L-G09RevD.01 5-May-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 299.1748609999998 0 1 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21579.inp" -scrdir="/scratch/" chk=000038758.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 000038758 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 32 31 16 16 16 16 16 12 12 12 12 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 20 20 20 2 8 3 4 5 10 12 19 20 19 9 21 22 11 23 24 13 14 25 26 27 18 28 29 16 30 17 31 16 17 19 32 33 34 35 36 37 38 39 2.1042 1.8039 1.6209 1.6259 1.5072 1.369 1.4171 1.3681 1.4316 1.2381 1.5246 1.0948 1.0947 1.5217 1.0969 1.0968 1.3909 1.3908 1.0947 1.0945 1.0947 1.514 1.0934 1.0937 1.3949 1.0834 1.3949 1.0864 1.3947 1.395 1.4544 1.0869 1.0863 1.095 1.095 1.0935 1.094 1.0931 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 2 1 1 1 3 3 4 2 2 19 1 1 1 9 9 21 8 8 8 11 11 23 3 3 13 9 9 9 25 25 26 4 4 4 18 18 28 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 12 12 12 34 34 35 6 6 7 6 6 6 37 37 38 1 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 8 3 4 5 4 5 5 10 12 20 9 21 22 21 22 22 11 23 24 23 24 24 13 14 14 25 26 27 26 27 27 18 28 29 28 29 29 16 30 30 17 31 31 17 19 19 15 32 32 15 33 33 34 35 36 35 36 36 7 15 15 37 38 39 38 39 39 105.2289 108.7103 109.579 109.5908 103.6937 112.6133 112.4574 125.6318 120.1576 116.8628 110.5049 108.6324 108.7056 110.5123 110.4909 107.9217 111.0923 110.4116 110.4119 108.6965 108.6742 107.4546 119.7232 119.7066 120.5701 110.9963 110.2542 110.9967 108.0821 108.3221 108.0839 109.0098 109.7416 109.7504 109.5681 109.9916 108.7684 119.718 123.0592 117.2226 119.717 120.4814 119.8016 120.0006 119.9689 120.0305 119.9981 118.8434 121.1585 119.9962 117.4329 122.5708 110.6141 110.5749 110.9462 106.9082 108.8489 108.8365 123.9967 111.5727 124.4306 110.1498 108.1452 110.151 108.8185 110.6999 108.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 20 20 19 19 19 1 1 1 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 3 3 14 14 3 3 13 13 4 4 4 28 28 28 29 29 29 10 10 30 30 10 10 31 31 17 17 19 19 16 16 19 19 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 8 8 8 3 3 3 4 4 4 10 10 12 12 12 19 19 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 3 4 5 9 21 22 10 10 10 12 12 12 13 14 18 28 29 7 15 37 38 39 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 16 30 16 30 17 31 17 31 34 35 36 34 35 36 34 35 36 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 6 7 6 7 176.5352 63.8456 -59.9986 -179.9985 -58.6059 58.5883 -178.3567 -61.826 60.0045 57.8525 -58.0659 179.9996 -0.0047 -179.9083 179.9964 -60.0033 59.4723 0.0046 -179.9432 61.1951 -179.9996 -61.1974 179.8346 -59.4932 59.1902 59.5618 -179.7659 -61.0826 -59.8151 60.8571 179.5405 -60.2629 -179.9976 60.2652 178.058 58.3233 -61.4139 61.4018 -58.3329 -178.0701 -179.909 -0.1048 -0.0062 179.798 179.9177 -0.0853 0.015 -179.9881 59.0313 -59.2047 179.9343 -61.0762 -179.3122 59.8268 179.4072 61.1712 -59.6898 0.0009 179.9545 -179.8146 0.1391 -0.0184 -179.9957 179.9847 0.0074 -0.0044 -179.9569 179.9694 0.0169 0.0131 179.9892 -179.9606 0.0154 179.9418 -0.0057 -0.0844 179.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11004 LenP2D= 33004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.69D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00245 0.00381 0.00436 0.00476 0.00575 0.00664 0.01134 0.01292 0.01375 0.01909 0.01919 0.02114 0.02138 0.02156 0.02160 0.02175 0.02184 0.02192 0.02217 0.02270 0.03808 0.04832 0.05009 0.05362 0.05538 0.05644 0.05662 0.05715 0.05724 0.05839 0.06142 0.08218 0.10109 0.10335 0.10733 0.11155 0.11449 0.11908 0.12098 0.13358 0.13542 0.14001 0.15056 0.15721 0.15936 0.15974 0.15991 0.16002 0.16003 0.16007 0.16032 0.16043 0.16050 0.16122 0.16217 0.16376 0.17369 0.19196 0.21272 0.21922 0.22062 0.22357 0.23056 0.23263 0.24381 0.24875 0.25011 0.25040 0.25168 0.25269 0.25613 0.27633 0.29487 0.30544 0.31042 0.31737 0.34027 0.34083 0.34114 0.34232 0.34240 0.34273 0.34299 0.34313 0.34357 0.34365 0.34394 0.34417 0.34446 0.34475 0.34814 0.35171 0.35243 0.35288 0.35577 0.36471 0.38827 0.40498 0.42427 0.42998 0.43778 0.45597 0.46620 0.46775 0.47754 0.48702 0.51238 0.53189 0.67710 0.88037 RFO step: Lambda=-5.78802413D-09. 1 2 0.00075851 0.00000024 0.00000018 0.00000001 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 R33 R34 R35 R36 R37 R38 R39 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 A61 A62 A63 A64 A65 A66 A67 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 4.30214 3.62455 3.33356 3.26630 3.00085 2.68153 2.82744 2.64977 2.79716 2.37486 2.89934 2.08752 2.08457 2.92265 2.08888 2.09020 2.67608 2.67359 2.09067 2.08741 2.08905 2.88212 2.09290 2.09028 2.65964 2.06885 2.65764 2.06675 2.68112 2.68376 2.81064 2.06875 2.06566 2.08384 2.08391 2.08965 2.08466 2.07702 2.08455 1.66985 1.69825 1.90405 2.04070 1.79798 2.05655 1.93909 2.16177 2.09154 2.01118 1.96621 1.79853 1.87465 1.96310 1.94901 1.90447 1.93453 1.90442 1.91473 1.91415 1.92208 1.87281 2.15777 2.00634 2.11863 1.94592 1.92721 1.94014 1.88117 1.88649 1.88048 1.84624 1.89746 1.90126 1.95429 1.95347 1.90888 2.07041 2.10749 2.10521 2.08275 2.07777 2.12264 2.08605 2.06326 2.13388 2.11002 2.10364 2.06950 2.09842 2.10206 2.08270 1.93289 1.93135 1.91435 1.89499 1.89539 1.89403 2.13580 1.95576 2.19163 1.92548 1.82960 1.92569 1.94021 1.90212 1.94022 -2.25718 2.16656 -0.05161 1.46751 -2.69569 -0.68592 3.08820 -1.24721 0.89391 0.76456 -1.02609 3.03924 -0.35041 2.82303 -3.09336 -0.99170 1.08712 -0.00101 3.14108 1.05703 -3.13599 -1.04569 3.07973 -1.09378 0.95334 1.05616 -3.11735 -1.07022 -1.09197 1.01770 3.06482 -1.05436 3.13805 1.05191 3.12492 1.03415 -1.05200 1.06772 -1.02305 -3.10920 -3.12173 0.00641 -0.01396 3.11418 3.11744 -0.01833 0.00690 -3.12886 1.05282 -1.04951 -3.13861 -1.01135 -3.11368 1.08041 3.12113 1.01880 -1.07030 0.00962 -3.13887 -3.11854 0.01615 0.00463 -3.14025 3.14024 -0.00464 0.00155 -3.13327 3.13891 0.00408 -0.00880 3.13603 3.13721 -0.00114 -3.13949 0.00261 -0.00226 3.13985 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 -0.00004 -0.00002 0.00008 -0.00001 0.00000 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0.00071 -0.00040 -0.00034 0.00036 0.00036 0.00034 0.00000 0.00003 -0.00024 -0.00022 -0.00022 0.00013 0.00012 0.00018 0.00021 0.00020 0.00026 0.00010 0.00010 0.00015 -0.00041 -0.00044 -0.00040 -0.00042 -0.00044 -0.00040 -0.00047 -0.00050 -0.00046 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00007 0.00005 0.00008 4.30200 3.62468 3.33354 3.26629 3.00092 2.68151 2.82746 2.64978 2.79719 2.37486 2.89934 2.08751 2.08456 2.92265 2.08886 2.09020 2.67609 2.67359 2.09066 2.08742 2.08906 2.88211 2.09291 2.09028 2.65963 2.06886 2.65765 2.06675 2.68113 2.68375 2.81064 2.06875 2.06566 2.08384 2.08391 2.08965 2.08465 2.07701 2.08455 1.66987 1.69826 1.90414 2.04064 1.79795 2.05659 1.93906 2.16174 2.09150 2.01118 1.96620 1.79848 1.87461 1.96308 1.94905 1.90453 1.93449 1.90444 1.91471 1.91415 1.92208 1.87286 2.15774 2.00637 2.11863 1.94595 1.92721 1.94013 1.88118 1.88650 1.88046 1.84625 1.89748 1.90123 1.95427 1.95349 1.90887 2.07041 2.10745 2.10524 2.08275 2.07778 2.12264 2.08605 2.06325 2.13388 2.11002 2.10366 2.06949 2.09843 2.10206 2.08269 1.93290 1.93134 1.91435 1.89499 1.89539 1.89402 2.13578 1.95578 2.19163 1.92547 1.82961 1.92568 1.94022 1.90211 1.94022 -2.25743 2.16631 -0.05184 1.46739 -2.69586 -0.68606 3.08838 -1.24694 0.89414 0.76530 -1.02537 3.03995 -0.35080 2.82269 -3.09300 -0.99134 1.08747 -0.00101 3.14111 1.05678 -3.13621 -1.04591 3.07986 -1.09366 0.95352 1.05637 -3.11715 -1.06997 -1.09187 1.01779 3.06498 -1.05477 3.13761 1.05151 3.12451 1.03371 -1.05240 1.06725 -1.02355 -3.10966 -3.12171 0.00642 -0.01399 3.11414 3.11742 -0.01833 0.00694 -3.12882 1.05286 -1.04948 -3.13857 -1.01134 -3.11367 1.08042 3.12115 1.01882 -1.07027 0.00963 -3.13886 -3.11852 0.01618 0.00462 -3.14024 3.14022 -0.00464 0.00157 -3.13326 3.13894 0.00410 -0.00882 3.13600 3.13718 -0.00118 -3.13946 0.00268 -0.00222 3.13993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003252 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334413e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 18 18 18 20 20 20 2 8 3 4 5 10 12 19 20 19 9 21 22 11 23 24 13 14 25 26 27 18 28 29 16 30 17 31 16 17 19 32 33 34 35 36 37 38 39 2.2766 1.918 1.764 1.7284 1.588 1.419 1.4962 1.4022 1.4802 1.2567 1.5343 1.1047 1.1031 1.5466 1.1054 1.1061 1.4161 1.4148 1.1063 1.1046 1.1055 1.5252 1.1075 1.1061 1.4074 1.0948 1.4064 1.0937 1.4188 1.4202 1.4873 1.0947 1.0931 1.1027 1.1028 1.1058 1.1032 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 2 1 1 1 3 3 4 2 2 19 1 1 1 9 9 21 8 8 8 11 11 23 3 3 13 9 9 9 25 25 26 4 4 4 18 18 28 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 12 12 12 34 34 35 6 6 7 6 6 6 37 37 38 1 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 8 3 4 5 4 5 5 10 12 20 9 21 22 21 22 22 11 23 24 23 24 24 13 14 14 25 26 27 26 27 27 18 28 29 28 29 29 16 30 30 17 31 31 17 19 19 15 32 32 15 33 33 34 35 36 35 36 36 7 15 15 37 38 39 38 39 39 95.6754 97.3027 109.094 116.9235 103.0165 117.8318 111.1017 123.8601 119.8362 115.2321 112.6556 103.0481 107.4096 112.4774 111.6699 109.1181 110.8406 109.1154 109.7061 109.6727 110.1272 107.3042 123.6312 114.9548 121.3884 111.493 110.4212 111.1619 107.7832 108.088 107.7437 105.7819 108.7162 108.934 111.9725 111.9254 109.3708 118.6258 120.7502 120.6195 119.333 119.0477 121.6185 119.5217 118.2158 122.262 120.8951 120.5299 118.5738 120.2309 120.4391 119.3297 110.7466 110.6581 109.6839 108.5747 108.598 108.5199 122.3721 112.0568 125.5711 110.3217 104.8284 110.3342 111.1656 108.9835 111.1662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 20 20 19 19 19 1 1 1 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 3 3 14 14 3 3 13 13 4 4 4 28 28 28 29 29 29 10 10 30 30 10 10 31 31 17 17 19 19 16 16 19 19 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 2 2 2 8 8 8 3 3 3 4 4 4 10 10 12 12 12 19 19 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 3 4 5 9 21 22 10 10 10 12 12 12 13 14 18 28 29 7 15 37 38 39 11 23 24 11 23 24 11 23 24 25 26 27 25 26 27 25 26 27 16 30 16 30 17 31 17 31 34 35 36 34 35 36 34 35 36 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 6 7 6 -129.3269 124.135 -2.957 84.0819 -154.4516 -39.3005 176.9407 -71.4598 51.2171 43.8058 -58.7906 174.1357 -20.0767 161.7477 -177.2366 -56.8201 62.2875 -0.0576 179.9709 60.5631 -179.6787 -59.9134 176.4556 -62.6692 54.6226 60.5137 -178.6111 -61.3194 -62.5655 58.3097 175.6015 -60.4102 179.7973 60.2698 179.0449 59.2524 -60.2751 61.176 -58.6166 -178.144 -178.862 0.3673 -0.7997 178.4296 178.616 -1.05 0.3955 -179.2706 60.3221 -60.1324 -179.829 -57.9462 -178.4007 61.9028 178.8275 58.373 -61.3235 0.5513 -179.8442 -178.6791 0.9255 0.2652 -179.9228 179.9224 -0.2657 0.0889 -179.5232 179.8461 0.234 -0.5044 179.6815 179.7486 -0.0654 -179.8797 0.1498 -0.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 299.1748609999998 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.104168 0.000000 3.040263 1.620944 0.000000 3.060058 1.625893 2.553192 0.000000 2.970858 1.507218 2.603453 2.605275 0.000000 9.278776 7.513268 6.239692 7.589027 7.747894 0.000000 9.267099 7.255100 6.387030 7.085527 7.218492 2.301908 0.000000 1.803896 3.110570 4.507637 3.574610 3.475834 10.617948 10.290758 0.000000 2.739566 4.507296 5.741718 4.988266 4.904790 11.951663 11.747211 1.524610 0.000000 4.383244 2.662170 1.368995 3.151609 3.257936 4.907369 5.040432 5.736510 7.045744 0.000000 4.120709 5.615704 7.007541 5.879343 5.798933 13.124466 12.722514 2.511931 1.521697 8.247775 0.000000 3.479351 2.639417 3.057258 1.417055 3.917085 7.783032 7.506716 4.128051 5.306235 3.630014 6.252759 0.000000 5.040750 3.004925 2.386801 3.089192 3.182046 4.748865 4.250224 6.061098 7.501549 1.390872 8.526336 3.825091 0.000000 5.367900 3.923395 2.386507 4.418478 4.551756 4.051030 4.796399 6.893092 8.097170 1.390765 9.389746 4.620351 2.415858 0.000000 7.142654 5.262674 4.150724 5.331715 5.472373 2.334615 2.384218 8.368727 9.750599 2.781729 10.863720 5.703223 2.415871 2.416064 0.000000 6.430150 4.399200 3.658606 4.336636 4.450739 3.632870 2.857297 7.439359 8.890684 2.409121 9.887244 4.931878 1.394907 2.789738 1.394728 0.000000 6.689669 5.071127 3.658364 5.365245 5.513867 2.656404 3.620135 8.131533 9.398668 2.408996 10.640796 5.571240 2.789653 1.394883 1.394999 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74105 1.22733 0.97762 1.00811 1.07545 0.87303 1.78875 1.80686 1.80178 0.21150 0.20946 0.21005 0.58803 0.80897 0.74594 0.31461 0.84553 0.70139 0.74224 1.22731 0.95375 1.02601 1.02596 0.36586 1.83109 1.83040 1.83326 0.16386 0.16522 0.16412 0.59374 0.56935 0.60177 0.42832 0.30835 0.22019 1.13207 0.85964 0.91270 0.93275 1.00047 1.27236 1.25254 0.21714 0.49236 0.45405 1.13224 0.85952 0.92272 0.95184 1.31220 1.04115 1.12669 0.50277 0.25745 0.36169 1.13258 0.85911 0.95778 0.99705 1.19882 1.14294 1.03408 0.45794 0.43978 0.33654 1.13228 0.85939 0.94482 0.87265 1.01068 1.24999 1.19991 0.16640 0.44862 0.38312 1.13249 0.85920 0.97276 0.85089 1.29155 1.03158 1.06912 0.42101 0.34244 0.27738 1.17427 0.81418 0.72474 0.76464 0.82435 0.94758 0.91161 0.04344 0.24961 0.18354 1.17425 0.81429 0.72629 0.59219 0.83313 0.93382 0.91071 0.02994 0.17421 0.14243 1.17440 0.81401 0.78101 0.22950 0.76015 0.85814 0.94207 -0.08070 0.12609 -0.02017 1.17421 0.81436 0.72694 0.67375 0.89283 0.92220 0.91013 0.16959 0.20106 0.18511 1.17432 0.81425 0.74767 0.58079 0.98631 0.86766 0.77019 0.18014 0.04308 0.06586 1.17427 0.81403 0.75222 0.52379 0.95463 0.81869 0.89170 0.06747 0.20355 0.13701 1.17430 0.81406 0.74871 0.53727 0.92028 0.82536 0.90625 0.03112 0.22742 0.19769 1.17425 0.81386 0.75626 0.42228 0.90596 0.84496 0.90825 -0.05710 0.11961 -0.12320 1.17437 0.81393 0.75354 0.57162 0.92354 0.79042 0.90931 0.06584 0.20394 0.17294 1.17437 0.81398 0.75559 0.54846 0.94216 0.78616 0.89671 0.07103 0.18707 0.12926 1.17419 0.81434 0.72767 0.66996 0.94216 0.86159 0.93187 0.23305 0.10589 0.20490 1.17452 0.81383 0.80519 0.19004 0.91351 0.77059 0.80908 0.06710 0.15514 0.11583 1.17428 0.81433 0.75103 0.65540 0.69771 0.98264 0.98491 0.05836 0.19802 0.19894 0.51336 0.21680 0.51038 0.18916 0.51521 0.25495 0.51599 0.26246 0.51453 0.27252 0.51376 0.25586 0.51394 0.26580 0.51992 0.25908 0.52089 0.24602 0.51460 0.16796 0.51496 0.22193 0.51343 0.21046 0.51447 0.20559 0.51199 0.25873 0.51131 0.25065 0.51129 0.27370 0.51423 0.24618 0.51625 0.25020 0.51403 0.24452 2.3982 -2.3454 4.2471 5.4120 -96.2608 -133.7847 -140.1678 -11.3598 -7.9997 -0.7883 27.1436 -10.3803 -16.7634 -11.3598 -7.9997 -0.7883 -130.5274 -33.6331 2.4984 -55.8099 25.1855 52.0709 -61.5904 -7.8865 7.6908 1.1521 -10191.2637 -1153.6931 -704.5550 -178.8993 -415.5799 -111.3272 -18.8576 -46.7979 8.8137 -2326.4291 -2362.6253 -306.2824 -79.5421 -6.5897 -74.6324 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 0 0 0 0 0 0 0 299.1748609999998 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276597 0.000000 3.052164 1.764043 0.000000 3.277933 1.728450 2.733655 0.000000 3.313383 1.587983 2.872148 2.735979 0.000000 9.429425 7.784421 6.387799 7.917468 8.134579 0.000000 9.502813 7.517230 6.521652 7.625131 7.444060 2.330772 0.000000 1.918030 3.118553 4.263348 4.358958 3.224320 10.499556 10.258974 0.000000 2.880948 3.735111 4.459462 5.295328 3.547874 10.285578 10.045365 1.534264 0.000000 4.459859 2.813325 1.419003 3.410200 3.485909 5.026923 5.113610 5.530032 5.568019 0.000000 4.277884 5.007143 5.882762 6.491010 4.444156 11.473253 11.036563 2.536598 1.546597 6.889609 0.000000 3.554620 2.792763 3.250326 1.496218 4.119985 8.170605 8.238383 5.064523 6.108532 3.971589 7.420639 0.000000 5.268956 3.231614 2.498969 3.703567 3.293486 4.855289 4.305086 5.996978 5.983372 1.416121 7.104953 4.610020 0.000000 5.327061 4.043860 2.389409 4.475173 4.876913 4.180076 4.891272 6.600077 6.571272 1.414805 7.956189 4.650342 2.468623 0.000000 7.273660 5.475155 4.230413 5.712904 5.742508 2.396796 2.442559 8.230635 8.087976 2.814508 9.259612 6.199846 2.458538 2.450712 0.000000 6.648614 4.629277 3.756841 4.915036 4.610785 3.702545 2.898151 7.384305 7.280541 2.428157 8.345941 5.699227 1.407421 2.827466 1.418788 0.000000 6.696493 5.228860 3.689892 5.522454 5.843040 2.773724 3.715054 7.879291 7.766721 2.434955 9.075177 5.739016 2.841391 1.406363 1.420182 2.452674 0.000000 4.944712 4.059098 4.613248 2.409574 5.121567 8.710252 8.651224 6.292488 7.436798 5.073930 8.648378 1.525155 5.465102 5.694513 6.876429 6.366185 6.571283 0.000000 8.759201 6.920049 5.717654 7.068999 7.076500 1.402199 1.256720 9.674625 9.477962 4.301139 10.586664 7.535013 3.799199 3.828045 1.487324 2.494087 2.546385 8.060506 0.000000 10.899686 9.207678 7.853158 9.290498 9.475336 1.480192 2.720248 11.932658 11.683255 6.477457 12.823113 9.549377 6.187464 5.660051 3.755185 4.924772 4.253724 9.986331 2.434473 0.000000 2.419884 4.051394 5.186782 5.082655 4.259935 11.501957 11.327968 1.104667 2.206854 6.513070 2.821861 5.594783 7.050835 7.517272 9.258074 8.446204 8.837197 6.751609 10.715500 12.948240 0.000000 2.482293 2.943882 4.413626 4.001121 2.675715 10.505666 10.043114 1.103108 2.195614 5.559678 2.825587 4.928038 5.794814 6.773758 8.161468 7.171562 7.979464 5.988946 9.569870 11.907801 1.798705 0.000000 3.077306 3.249711 3.801923 4.927284 2.876649 9.322221 9.004704 2.164858 1.105389 4.737111 2.182866 5.880357 5.036421 5.783921 7.119400 6.284215 6.892864 7.214985 8.475225 10.694583 3.104865 2.514621 0.000000 3.014073 4.255245 4.637128 5.824576 4.369511 10.383408 10.374298 2.172984 1.106088 5.783535 2.189223 6.434902 6.402467 6.592104 8.308039 7.665360 7.821802 7.849827 9.704002 11.793253 2.555952 3.101800 1.781196 0.000000 4.588638 5.691585 6.632825 7.067139 5.281905 12.432361 12.065889 2.810148 2.206754 7.745434 1.106337 7.870843 8.052143 8.777260 10.220112 9.332800 9.959396 9.070722 11.578791 13.806015 2.644414 3.205817 3.112400 2.558946 0.000000 5.070154 5.671828 6.314279 7.258521 5.039375 11.504861 11.073748 3.498014 2.191874 7.195925 1.104612 8.215782 7.373836 8.186504 9.382601 8.517533 9.222841 9.493850 10.644840 12.810061 3.835663 3.832303 2.522369 2.525610 1.786234 0.000000 4.624557 4.973403 6.063768 6.338488 4.121107 11.541740 10.892085 2.803635 2.201929 6.982304 1.105479 7.415609 6.998161 8.170722 9.261376 8.218451 9.229747 8.519556 10.551453 12.860820 3.184119 2.642573 2.540536 3.113393 1.790396 1.785091 0.000000 2.979577 2.996558 3.607287 2.128077 4.389939 9.033427 9.190434 4.566579 5.739621 4.609813 7.046152 1.107515 5.381618 5.268294 7.055317 6.566298 6.480425 2.194699 8.440911 10.445151 4.915677 4.564737 5.707613 5.982940 7.359005 7.899460 7.130371 0.000000 3.843017 3.042260 2.849218 2.129842 4.479205 7.333500 7.649880 5.522638 6.371449 3.399821 7.785428 1.106130 4.252919 3.799694 5.505688 5.229084 4.878296 2.193053 6.832173 8.724339 6.119151 5.531928 6.046873 6.565878 8.294997 8.479459 7.879794 1.806314 0.000000 5.043045 2.868977 2.772261 3.410053 2.480059 5.833264 4.970594 5.486804 5.522391 2.188457 6.504135 4.599574 1.094790 3.460466 3.452314 2.179218 3.936004 5.404855 4.672659 7.100175 6.555642 5.120609 4.581172 6.109788 7.462929 6.827302 6.257255 5.322118 4.503529 0.000000 5.118124 4.290681 2.565951 4.740974 5.360829 4.843766 5.864214 6.569242 6.575116 2.168038 8.037835 4.637606 3.447841 1.093679 3.452593 3.920753 2.187860 5.778084 4.729804 6.298193 7.385952 6.896467 5.918448 6.434721 8.766536 8.285817 8.378783 5.083492 3.686774 4.348226 0.000000 7.408547 5.281700 4.667153 5.501261 4.980382 4.044576 2.559439 7.961793 7.835335 3.429079 8.760687 6.417122 2.178220 3.921977 2.167292 1.094733 3.436385 6.940722 2.668536 5.028023 9.041042 7.629689 6.809290 8.321335 9.781440 8.905023 8.514689 7.320886 6.064761 2.521193 5.015383 0.000000 7.473903 6.182761 4.563235 6.430218 6.888770 2.411566 4.021901 8.750132 8.611855 3.431328 9.951124 6.469782 3.934418 2.174946 2.175462 3.439918 1.093103 7.261698 2.766378 3.810702 9.668422 8.925561 7.772399 8.565737 10.809099 10.062343 10.173764 7.173988 5.514837 5.029006 2.533555 4.331713 0.000000 5.079769 4.298999 5.213048 2.657290 5.150723 9.603335 9.355110 6.176775 7.439342 5.777906 8.515001 2.175686 6.034791 6.561744 7.667613 7.002258 7.465889 1.102721 8.855916 10.870064 6.547839 5.741120 7.305334 7.952164 8.871175 9.430028 8.290807 2.534514 3.107337 5.784409 6.691139 7.477142 8.222416 0.000000 5.622900 4.326289 4.721409 2.654378 5.220627 8.037786 7.857407 6.903984 7.928737 4.872370 9.126468 2.174597 5.058393 5.461580 6.281104 5.774152 6.137557 1.102759 7.349939 9.242132 7.482961 6.525771 7.566503 8.392288 9.651131 9.912102 8.933057 3.108160 2.534399 5.042450 5.710785 6.258891 6.834954 1.790750 0.000000 5.503784 4.925423 5.283688 3.386193 6.117712 9.115433 9.276306 6.999537 8.173502 5.752783 9.435851 2.164490 6.292712 6.162209 7.467169 7.126800 7.021240 1.105795 8.609850 10.367887 7.358809 6.805999 8.016608 8.481615 9.792119 10.289809 9.384862 2.545003 2.539828 6.352940 6.093578 7.762418 7.581631 1.793478 1.792630 0.000000 11.279122 9.472254 8.239070 9.376966 9.712797 2.131215 2.705972 12.324835 12.177781 6.848327 13.311455 9.629066 6.439302 6.137807 4.104106 5.131790 4.757452 9.901810 2.728738 1.103152 13.342902 12.217653 11.189505 12.361996 14.296305 13.360382 13.276441 10.588500 8.855512 7.288067 6.833285 5.097951 4.424318 10.757944 9.071476 10.275421 0.000000 11.340018 9.790856 8.329852 9.874232 10.186926 2.057118 3.787908 12.472479 12.218793 7.011950 13.413628 9.998950 6.911773 6.020916 4.453559 5.742428 4.645218 10.458649 3.316481 1.099110 13.455549 12.525134 11.265473 12.241524 14.366730 13.390646 13.525254 10.850986 9.099289 7.887299 6.495500 5.975673 3.962887 11.399095 9.760405 10.745054 1.816744 0.000000 11.270634 9.551588 8.233003 9.777404 9.664511 2.131328 2.698045 12.158571 11.790016 6.847673 12.839012 10.170710 6.433653 6.138353 4.101038 5.126032 4.756228 10.674592 2.724167 1.103095 13.201441 12.121274 10.762656 11.916393 13.855745 12.743407 12.857344 11.052559 9.388962 7.275920 6.834225 5.088347 4.423803 11.511951 9.937720 11.133682 1.795956 1.816703 0.000000 0.4697697 0.1123711 0.1003231 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 11070 LenP2D= 32785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.73D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1620.23425632231 -1619.63077049881 0.603485823502 -1620.52843929299 -0.897668794181 -1620.84583914387 -0.317399850879 -1620.88119909244 -0.035359948569 -1620.89031867277 -0.009119580324 -1620.89142973528 -0.001111062519 -1620.89164061119 -0.000210875904 -1620.89167174077 -0.000031129579 -1620.89168217475 -0.000010433983 -1620.89186688588 -0.000184711130 -1620.89185945776 0.000007428117 -1620.89186806747 -0.000008609705 -1620.89186814815 -0.000000080683 -1620.89186820986 -0.000000061713 -1620.89186821776 -0.000000007899 -1620.89186821864 -0.000000000874 -1620.89186821878 -0.000000000146 -1620.89186821880 -0.000000000014 -1620.89186822 19 1.616552318122e+03 -7.542341399296e+03 2.442647619639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43531556e-01 -9.22751238e-01 1.67091824e+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 33 34 35 36 37 38 39 16 15 8 8 8 8 8 6 6 6 6 6 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 1 0.009242782 0.031190463 0.068209254 0.025551424 0.008381000 -0.014028513 -0.009658569 0.023792554 0.059535629 -0.001446950 -0.037622885 -0.025415867 -0.004214334 0.026267434 -0.079547210 0.003915682 0.011273876 0.019843651 -0.014952469 -0.013599807 -0.022389130 0.010644762 -0.015169559 -0.027525640 -0.001239148 0.003817227 0.007180978 -0.010991825 -0.003753223 -0.006481754 0.002401358 -0.002023761 -0.004019623 -0.000257304 -0.025464601 0.025023514 -0.008833796 -0.010995717 -0.017997600 0.000366720 0.007805760 0.014199257 -0.005881361 0.001676037 0.003752780 0.007620911 -0.004076145 -0.007736563 0.008502763 0.008562957 0.014286785 -0.001274883 -0.001802707 -0.007649196 0.007886544 -0.000128096 -0.001266183 -0.019428599 -0.001516888 -0.000797354 0.001928776 -0.006582627 -0.001724677 -0.000007497 0.001750297 -0.005759208 -0.001787802 0.006228786 0.002031970 -0.001479646 -0.000935075 0.006856549 0.000866071 -0.007109872 -0.001617590 0.005898547 0.001178690 0.001886429 0.000804341 0.001862308 -0.006777021 0.007833660 0.003666145 0.006643911 -0.006105102 0.002923517 0.007266371 0.006961982 0.000263411 -0.002479639 0.003960584 0.002557832 0.003496321 -0.005167547 -0.001800062 -0.003038021 -0.006483614 -0.000899792 -0.001029603 0.005471570 -0.001946062 -0.002368534 -0.005790658 -0.001407785 -0.001355919 0.000178943 -0.002995606 0.006138763 -0.003289477 -0.006082527 -0.004004214 0.001846863 0.003311818 0.005668913 -0.003593702 -0.000597315 -0.007012015 0.079547210 0.015153639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.94962509762 -1620.94963738365 -0.000012286027 -1620.94963613751 0.000001246135 -1620.94963752142 -0.000001383906 -1620.94963753930 -0.000000017881 -1620.94963754406 -0.000000004756 -1620.94963754484 -0.000000000787 -1620.94963754489 -0.000000000042 -1620.94963754489 -0.000000000007 -1620.94963754 9 1.614504287952e+03 -7.449178603060e+03 2.397765453093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113208 -76.515868 -18.819244 -18.808672 -18.805695 -18.769276 -18.756126 -10.026503 -9.988826 -9.970519 -9.949739 -9.944311 -9.928424 -9.923301 -9.921687 -9.920915 -9.918729 -9.904743 -9.902171 -9.890985 -7.713371 -6.485871 -5.737027 -5.732234 -5.722242 -4.702715 -4.701864 -4.701292 -1.004530 -0.989667 -0.951677 -0.926190 -0.901842 -0.793325 -0.746521 -0.712695 -0.702714 -0.694265 -0.683494 -0.655282 -0.617747 -0.588921 -0.577725 -0.567355 -0.544171 -0.529876 -0.512977 -0.492356 -0.475823 -0.450041 -0.436307 -0.433380 -0.422063 -0.416733 -0.409371 -0.401219 -0.395909 -0.392553 -0.387141 -0.383125 -0.379708 -0.370914 -0.367580 -0.360451 -0.356151 -0.349677 -0.346457 -0.335134 -0.329785 -0.320953 -0.314745 -0.309088 -0.303156 -0.300557 -0.298819 -0.294974 -0.269782 -0.258762 -0.257245 -0.256070 -0.241450 -0.230006 -0.226997 -0.220406 -0.109369 -0.083788 -0.052131 -0.034135 -0.014094 -0.009400 0.005537 0.041698 0.046293 0.073644 0.086150 0.091362 0.094405 0.095526 0.103419 0.105981 0.113926 0.116833 0.137735 0.145629 0.148428 0.154275 0.157077 0.157966 0.160768 0.161655 0.166550 0.172617 0.173561 0.177259 0.179816 0.183169 0.190913 0.197055 0.201050 0.211268 0.215515 0.225329 0.236150 0.243171 0.252507 0.256437 0.260321 0.264508 0.270706 0.273049 0.275970 0.280314 0.284213 0.289924 0.301356 0.305799 0.309384 0.310320 0.316278 0.324492 0.330017 0.340886 0.346437 0.348488 0.363068 0.372785 0.374109 0.381443 0.392682 0.401741 0.405389 0.417042 0.423355 0.425499 0.434413 0.438755 0.452558 0.462412 0.467946 0.487535 0.496842 0.509796 0.524745 0.531005 0.555944 0.566228 0.607606 0.609910 0.619428 0.635324 0.637819 0.646869 0.654373 0.682104 0.686455 0.702792 0.706161 0.722347 0.745201 0.768120 0.781254 0.819384 0.824939 0.830143 0.831526 0.845458 0.850213 0.852490 0.861533 0.893519 0.897505 0.922080 0.937760 0.952312 0.955383 0.968957 0.980697 0.998739 1.023545 1.037724 1.041498 1.044172 1.045230 1.061515 1.067451 1.072292 1.076539 1.085404 1.090961 1.107505 1.115162 1.130436 1.162630 1.192067 1.196350 1.241362 1.243175 1.289200 1.326060 1.368440 1.463931 1.493462 1.560883 1.663129 1.733011 1.742363 4.641031 4.714326 4.760385 5.115771 5.141947 5.209063 6.244162 7.359547 22.249187 22.470804 22.474044 22.482837 22.507614 22.559535 22.565241 22.588846 22.609515 22.643146 22.649147 22.708217 22.766945 41.433589 41.465506 41.510060 41.541180 41.556710 166.605846 191.591660 121.096192 106.132864 29.116373 29.117680 29.116119 29.118794 29.117161 15.956409 15.957743 15.960135 15.958543 15.957891 15.953680 15.954682 15.954457 15.954394 15.953998 15.958626 15.956571 15.957764 18.393739 15.608146 17.453706 17.460906 17.474694 14.674285 14.673696 14.674671 2.483915 2.521508 2.659209 2.815890 2.816814 1.572603 1.631239 1.720577 1.630686 1.624101 1.788270 1.728361 1.801836 1.806095 1.610812 1.539624 1.689987 1.655770 1.551697 1.691895 1.589456 1.339008 1.071708 1.464619 1.286892 1.679005 1.516323 1.760457 1.915654 1.300490 1.302709 1.303991 1.476987 1.499704 1.268723 1.331559 1.453713 1.495687 1.515919 1.299374 1.764059 1.637217 1.232207 1.818659 1.882732 1.805511 1.236203 1.907131 2.128573 2.168609 2.244199 2.234276 1.246156 1.883394 2.455026 1.731408 3.158302 1.913364 1.438558 2.196901 2.651556 2.588092 2.060572 2.099964 2.148048 1.975409 1.311565 1.067800 1.210892 1.219941 1.591013 1.531676 1.241894 1.188765 2.003573 1.304777 1.379438 1.373258 1.790572 1.173116 1.080695 1.449995 1.490752 0.979605 1.096724 1.185519 1.308632 1.407304 1.594044 1.367899 1.045823 1.445052 1.394548 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0.95414 0.05336 0.20745 0.15673 1.17441 0.81401 0.75539 0.56050 0.92790 0.74548 0.92960 0.08277 0.21994 0.09980 1.17422 0.81437 0.72747 0.67846 0.93623 0.85572 0.92683 0.22683 0.11027 0.20201 1.17462 0.81386 0.80421 0.24271 0.89174 0.73825 0.81874 0.06765 0.17342 0.09589 1.17437 0.81432 0.75161 0.67035 0.68587 0.96971 0.97274 0.06854 0.20164 0.19175 0.50830 0.22296 0.50524 0.19913 0.51057 0.24816 0.51185 0.27407 0.51026 0.28363 0.50971 0.26404 0.50952 0.26837 0.51248 0.26021 0.51413 0.25460 0.50678 0.20465 0.51075 0.23001 0.50939 0.21793 0.51138 0.21372 0.50791 0.25546 0.50772 0.25333 0.50616 0.28272 0.50978 0.24813 0.51329 0.25605 0.50967 0.24733 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 33 34 35 36 37 38 39 S P O O O O O C C C C C 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 H 0.021481 1.010321 -0.508818 -0.470114 -0.588283 -0.291641 -0.255736 -0.673698 -0.283493 0.369976 -0.670018 -0.221772 -0.323714 -0.363600 0.240590 -0.337904 -0.309804 -0.652413 0.178920 -0.500890 0.268746 0.295627 0.241271 0.214084 0.206115 0.226249 0.222105 0.227307 0.231269 0.288567 0.259247 0.272676 0.274901 0.236634 0.238951 0.211116 0.242090 0.230662 0.242991 0.00000 4.94026535e-01 -3.65526332e-01 1.56400588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2557 -0.9291 3.9753 4.2712 -108.1952 -125.5291 -139.2263 -2.3623 -6.0731 -5.8377 16.1216 -1.2122 -14.9094 -2.3623 -6.0731 -5.8377 -260.7822 76.2326 -19.3130 -79.1303 84.7736 37.4190 -83.8475 29.5321 8.3992 -20.5713 -9241.9406 -2170.9938 -1009.3104 408.8688 -437.3110 501.0537 184.4584 -249.7812 280.0335 -2152.8480 -2203.1171 -536.7870 112.7165 -28.0404 191.6320 0 -1620.9496375 5.831E-9 7.233E-6 11.9860363,-0.9012587,-11.0847776,-1.7563375,-4.515172,-4.3402007 C01 [X(C13H19O5P1S1)] 0.4940265 -0.3655263 1.5640059 @ -0.000022848 -0.000011426 -0.000003268 0.000004682 -0.000008052 0.000041423 -0.000008585 0.000002713 -0.000010729 0.000011222 0.000001600 -0.000002032 -0.000000306 0.000007773 -0.000022709 0.000003094 0.000003782 -0.000000816 -0.000003675 -0.000004489 0.000001662 0.000020971 0.000006928 -0.000024258 -0.000013771 0.000001382 -0.000001837 0.000012201 -0.000004278 0.000007722 0.000007817 -0.000003220 -0.000004354 -0.000010100 0.000000931 0.000009488 -0.000006609 -0.000000895 -0.000005577 -0.000000510 0.000001866 -0.000000033 -0.000002050 -0.000000034 0.000002397 0.000006026 -0.000000960 0.000000121 0.000000574 -0.000001194 -0.000000547 0.000002585 0.000003393 0.000005886 0.000006325 -0.000003560 0.000000371 -0.000009634 -0.000001268 0.000002184 -0.000002151 0.000005034 0.000000781 -0.000003479 -0.000002131 0.000000728 0.000003710 0.000000543 -0.000002768 0.000004016 -0.000000305 -0.000004160 -0.000002698 0.000001108 -0.000006400 -0.000002659 -0.000001968 -0.000009284 -0.000001654 -0.000004431 -0.000004807 0.000001555 0.000002803 0.000004607 0.000001655 0.000003174 0.000002140 0.000002766 -0.000001821 0.000002180 0.000000875 0.000003876 -0.000000606 -0.000001943 -0.000003831 0.000001262 0.000001064 0.000003127 -0.000000751 0.000000442 0.000001019 0.000006935 0.000000579 0.000000718 0.000007071 0.000001024 0.000002681 0.000007313 0.000000693 0.000000234 0.000000685 -0.000000903 0.000000708 -0.000000275 -0.000000301 -0.000001533 0.000000256 299.1748609999998 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000038758 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1748609999998 0 1 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17048.inp" -scrdir="/scratch/" chk=000038758-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 000038758 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 32 31 16 16 16 16 16 12 12 12 12 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000311 0.000062 0.088177 0.027532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560097e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.9592662767 254 580 254 84 84 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 39 39 39 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 0 0 0 0 0 0 0 299.1748609999998 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276596 0.000000 3.052163 1.764043 0.000000 3.277932 1.728450 2.733655 0.000000 3.313383 1.587984 2.872149 2.735980 0.000000 9.429425 7.784422 6.387799 7.917469 8.134579 0.000000 9.502812 7.517230 6.521652 7.625131 7.444060 2.330771 0.000000 1.918030 3.118552 4.263347 4.358957 3.224319 10.499556 10.258973 0.000000 2.880948 3.735111 4.459463 5.295328 3.547874 10.285579 10.045365 1.534264 0.000000 4.459859 2.813325 1.419003 3.410199 3.485909 5.026923 5.113610 5.530032 5.568020 0.000000 4.277885 5.007143 5.882762 6.491009 4.444156 11.473253 11.036563 2.536598 1.546597 6.889609 0.000000 3.554620 2.792763 3.250326 1.496218 4.119985 8.170606 8.238383 5.064522 6.108531 3.971589 7.420639 0.000000 5.268956 3.231614 2.498969 3.703568 3.293487 4.855289 4.305086 5.996977 5.983372 1.416121 7.104953 4.610020 0.000000 5.327061 4.043861 2.389409 4.475174 4.876913 4.180076 4.891271 6.600077 6.571273 1.414805 7.956189 4.650343 2.468623 0.000000 7.273659 5.475155 4.230413 5.712903 5.742508 2.396796 2.442559 8.230634 8.087976 2.814508 9.259612 6.199846 2.458538 2.450712 0.000000 6.648614 4.629278 3.756842 4.915036 4.610786 3.702545 2.898150 7.384305 7.280542 2.428158 8.345942 5.699228 1.407421 2.827466 1.418788 0.000000 6.696492 5.228860 3.689892 5.522454 5.843040 2.773725 3.715054 7.879290 7.766722 2.434954 9.075177 5.739016 2.841392 1.406362 1.420183 2.452674 0.000000 4.944712 4.059098 4.613248 2.409574 5.121567 8.710253 8.651224 6.292487 7.436798 5.073929 8.648378 1.525154 5.465102 5.694514 6.876428 6.366185 6.571283 0.000000 8.759200 6.920049 5.717654 7.068999 7.076500 1.402199 1.256719 9.674625 9.477962 4.301139 10.586663 7.535013 3.799199 3.828044 1.487324 2.494086 2.546386 8.060506 0.000000 10.899685 9.207678 7.853158 9.290498 9.475337 1.480191 2.720248 11.932658 11.683255 6.477457 12.823112 9.549377 6.187464 5.660050 3.755185 4.924772 4.253724 9.986331 2.434473 0.000000 2.419884 4.051394 5.186782 5.082654 4.259934 11.501957 11.327968 1.104667 2.206853 6.513069 2.821862 5.594782 7.050834 7.517272 9.258074 8.446204 8.837196 6.751608 10.715500 12.948239 0.000000 2.482293 2.943882 4.413626 4.001121 2.675715 10.505667 10.043114 1.103108 2.195614 5.559678 2.825587 4.928038 5.794814 6.773758 8.161468 7.171563 7.979464 5.988946 9.569870 11.907801 1.798705 0.000000 3.077306 3.249711 3.801923 4.927284 2.876649 9.322221 9.004703 2.164858 1.105390 4.737111 2.182866 5.880357 5.036420 5.783921 7.119399 6.284216 6.892863 7.214985 8.475224 10.694583 3.104866 2.514622 0.000000 3.014073 4.255244 4.637128 5.824575 4.369510 10.383408 10.374298 2.172984 1.106088 5.783535 2.189223 6.434901 6.402467 6.592103 8.308039 7.665360 7.821801 7.849826 9.704002 11.793252 2.555952 3.101800 1.781196 0.000000 4.588639 5.691585 6.632824 7.067139 5.281904 12.432361 12.065889 2.810149 2.206754 7.745434 1.106338 7.870843 8.052143 8.777261 10.220112 9.332800 9.959396 9.070722 11.578791 13.806014 2.644415 3.205817 3.112401 2.558946 0.000000 5.070154 5.671828 6.314279 7.258521 5.039375 11.504861 11.073748 3.498015 2.191874 7.195925 1.104612 8.215782 7.373836 8.186504 9.382601 8.517534 9.222841 9.493850 10.644840 12.810061 3.835663 3.832303 2.522369 2.525611 1.786234 0.000000 4.624557 4.973402 6.063768 6.338488 4.121106 11.541741 10.892086 2.803635 2.201929 6.982304 1.105480 7.415609 6.998161 8.170722 9.261376 8.218452 9.229747 8.519556 10.551453 12.860821 3.184119 2.642573 2.540536 3.113394 1.790396 1.785092 0.000000 2.979577 2.996558 3.607287 2.128076 4.389939 9.033428 9.190434 4.566579 5.739621 4.609813 7.046153 1.107515 5.381618 5.268295 7.055316 6.566298 6.480425 2.194698 8.440911 10.445151 4.915677 4.564737 5.707613 5.982940 7.359006 7.899460 7.130372 0.000000 3.843017 3.042260 2.849217 2.129842 4.479206 7.333500 7.649879 5.522638 6.371449 3.399820 7.785428 1.106131 4.252918 3.799695 5.505687 5.229083 4.878295 2.193053 6.832172 8.724339 6.119151 5.531929 6.046873 6.565877 8.294998 8.479459 7.879794 1.806314 0.000000 5.043045 2.868978 2.772262 3.410053 2.480059 5.833264 4.970593 5.486804 5.522392 2.188457 6.504136 4.599574 1.094789 3.460466 3.452313 2.179218 3.936004 5.404855 4.672658 7.100174 6.555642 5.120610 4.581172 6.109788 7.462929 6.827302 6.257255 5.322119 4.503529 0.000000 5.118123 4.290681 2.565951 4.740974 5.360830 4.843767 5.864214 6.569242 6.575116 2.168038 8.037835 4.637606 3.447841 1.093679 3.452593 3.920754 2.187860 5.778083 4.729805 6.298193 7.385952 6.896467 5.918447 6.434720 8.766536 8.285817 8.378783 5.083492 3.686773 4.348226 0.000000 7.408546 5.281701 4.667153 5.501261 4.980382 4.044576 2.559439 7.961793 7.835335 3.429079 8.760687 6.417122 2.178220 3.921977 2.167292 1.094733 3.436385 6.940722 2.668535 5.028023 9.041041 7.629690 6.809289 8.321334 9.781440 8.905023 8.514690 7.320885 6.064761 2.521192 5.015384 0.000000 7.473902 6.182761 4.563235 6.430218 6.888770 2.411567 4.021901 8.750131 8.611855 3.431328 9.951124 6.469782 3.934418 2.174946 2.175462 3.439918 1.093103 7.261697 2.766379 3.810702 9.668421 8.925561 7.772398 8.565736 10.809099 10.062343 10.173764 7.173988 5.514836 5.029005 2.533555 4.331713 0.000000 5.079768 4.298999 5.213048 2.657290 5.150723 9.603335 9.355109 6.176774 7.439341 5.777905 8.515000 2.175685 6.034791 6.561744 7.667612 7.002258 7.465888 1.102721 8.855915 10.870064 6.547838 5.741119 7.305334 7.952163 8.871174 9.430028 8.290806 2.534513 3.107337 5.784409 6.691138 7.477141 8.222416 0.000000 5.622900 4.326289 4.721409 2.654379 5.220627 8.037786 7.857406 6.903984 7.928737 4.872370 9.126468 2.174597 5.058393 5.461580 6.281103 5.774152 6.137556 1.102759 7.349939 9.242132 7.482961 6.525771 7.566503 8.392288 9.651131 9.912102 8.933057 3.108159 2.534399 5.042450 5.710784 6.258891 6.834954 1.790750 0.000000 5.503784 4.925423 5.283688 3.386193 6.117713 9.115433 9.276305 6.999536 8.173501 5.752782 9.435851 2.164490 6.292712 6.162209 7.467168 7.126800 7.021240 1.105795 8.609850 10.367887 7.358808 6.805999 8.016608 8.481614 9.792119 10.289809 9.384862 2.545003 2.539828 6.352940 6.093577 7.762417 7.581631 1.793478 1.792630 0.000000 11.279121 9.472254 8.239070 9.376966 9.712798 2.131214 2.705972 12.324834 12.177781 6.848327 13.311455 9.629066 6.439302 6.137806 4.104106 5.131790 4.757452 9.901810 2.728739 1.103153 13.342902 12.217653 11.189504 12.361995 14.296305 13.360382 13.276441 10.588499 8.855511 7.288066 6.833285 5.097950 4.424318 10.757943 9.071476 10.275421 0.000000 11.340018 9.790857 8.329852 9.874232 10.186926 2.057117 3.787908 12.472479 12.218794 7.011951 13.413628 9.998951 6.911773 6.020916 4.453559 5.742428 4.645219 10.458649 3.316482 1.099109 13.455549 12.525134 11.265472 12.241524 14.366730 13.390646 13.525254 10.850986 9.099289 7.887298 6.495501 5.975673 3.962887 11.399095 9.760405 10.745054 1.816744 0.000000 11.270633 9.551588 8.233003 9.777404 9.664511 2.131328 2.698045 12.158571 11.790016 6.847673 12.839012 10.170710 6.433653 6.138353 4.101039 5.126031 4.756228 10.674592 2.724167 1.103096 13.201441 12.121274 10.762656 11.916392 13.855744 12.743406 12.857344 11.052559 9.388961 7.275919 6.834225 5.088347 4.423804 11.511951 9.937720 11.133682 1.795957 1.816704 0.000000 C13H19O5PS 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 0 0 0 0 0 0 0 299.1748609999998 AuxInfo=1/0/N:11,18,20,9,12,16,17,13,14,8,15,10,19,7,5,6,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:39SP4OOO1OO1CCC3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s1;s8;s3;s9;s4;s10;s10;;s13s15;s14s15;s12;s6s7s15;s6;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4697697 0.1123711 0.1003231 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= 13861 NPrTT= 68371 LenC2= 11070 LenP2D= 32785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.73D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1620.29724898312 -1619.00359382146 1.293655161659 -1619.98854939269 -0.984955571227 -1618.09533353102 1.893215861667 -1620.86250004420 -2.767166513178 -1620.88857264398 -0.026072599780 -1620.94587511082 -0.057302466837 -1620.94790833812 -0.002033227299 -1620.94912891416 -0.001220576045 -1620.94928867733 -0.000159763168 -1620.94933654817 -0.000047870838 -1620.94936674345 -0.000030195280 -1620.94964704073 -0.000280297284 -1620.94964436723 0.000002673503 -1620.94964778946 -0.000003422230 -1620.94964775294 0.000000036522 -1620.94964789640 -0.000000143465 -1620.94964790739 -0.000000010988 -1620.94964790867 -0.000000001284 -1620.94964790873 -0.000000000056 -1620.94964790877 -0.000000000046 -1620.94964791 21 1.614504252478e+03 -7.449178424783e+03 2.397765258120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712549. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.43D+02 1.48D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.38D+02 1.77D+00. 117 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 7.47D-01 1.15D-01. 117 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 3.40D-04 1.87D-03. 81 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.40D-08 1.88D-05. 12 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.68D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.02D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.872 -7.804 170.024 -7.672 -13.380 173.046 482.282 -2.686 261.492 -44.779 -58.906 418.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2917.200S Fri May 5 23:21:59 2017 -88.11323 -76.51587 -18.81926 -18.80867 -18.80569 -18.76928 -18.75612 -10.02650 -9.98881 -9.97052 -9.94974 -9.94432 -9.92842 -9.92330 -9.92168 -9.92090 -9.91872 -9.90475 -9.90217 -9.89099 -7.71339 -6.48588 -5.73705 -5.73225 -5.72227 -4.70272 -4.70187 -4.70130 -1.00453 -0.98967 -0.95168 -0.92619 -0.90185 -0.79332 -0.74653 -0.71269 -0.70271 -0.69426 -0.68350 -0.65528 -0.61775 -0.58892 -0.57772 -0.56735 -0.54417 -0.52988 -0.51297 -0.49235 -0.47582 -0.45004 -0.43631 -0.43338 -0.42206 -0.41673 -0.40937 -0.40122 -0.39591 -0.39255 -0.38714 -0.38313 -0.37971 -0.37092 -0.36759 -0.36045 -0.35615 -0.34968 -0.34646 -0.33513 -0.32978 -0.32095 -0.31475 -0.30909 -0.30316 -0.30056 -0.29882 -0.29498 -0.26979 -0.25877 -0.25725 -0.25607 -0.24145 -0.23002 -0.22699 -0.22040 -0.10937 -0.08379 -0.05212 -0.03415 -0.01411 -0.00940 0.00554 0.04170 0.04629 0.07364 0.08615 0.09136 0.09441 0.09554 0.10342 0.10598 0.11392 0.11683 0.13774 0.14563 0.14843 0.15428 0.15707 0.15797 0.16077 0.16166 0.16655 0.17261 0.17356 0.17726 0.17982 0.18317 0.19092 0.19706 0.20105 0.21127 0.21553 0.22535 0.23615 0.24319 0.25251 0.25643 0.26033 0.26450 0.27070 0.27305 0.27597 0.28030 0.28421 0.28994 0.30139 0.30580 0.30938 0.31031 0.31631 0.32451 0.33000 0.34089 0.34645 0.34850 0.36305 0.37278 0.37412 0.38147 0.39271 0.40176 0.40538 0.41704 0.42335 0.42553 0.43439 0.43878 0.45257 0.46244 0.46799 0.48753 0.49689 0.50977 0.52476 0.53099 0.55595 0.56623 0.60759 0.60992 0.61939 0.63533 0.63783 0.64685 0.65436 0.68213 0.68645 0.70282 0.70617 0.72235 0.74519 0.76813 0.78126 0.81939 0.82490 0.83008 0.83155 0.84546 0.85022 0.85248 0.86153 0.89353 0.89749 0.92208 0.93776 0.95231 0.95538 0.96895 0.98071 0.99873 1.02353 1.03772 1.04149 1.04417 1.04522 1.06152 1.06745 1.07229 1.07653 1.08540 1.09097 1.10750 1.11517 1.13043 1.16262 1.19207 1.19636 1.24136 1.24317 1.28918 1.32606 1.36845 1.46394 1.49344 1.56088 1.66313 1.73303 1.74238 4.64103 4.71431 4.76038 5.11575 5.14194 5.20905 6.24416 7.35953 22.24919 22.47081 22.47404 22.48283 22.50761 22.55954 22.56524 22.58884 22.60952 22.64314 22.64915 22.70822 22.76695 41.43359 41.46550 41.51007 41.54117 41.55671 166.60584 191.59164 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 33 34 35 36 37 38 39 S P O O O O O C C C C C 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 H 0.021474 1.010198 -0.508837 -0.470106 -0.588268 -0.291649 -0.255764 -0.673742 -0.283356 0.370386 -0.669989 -0.221781 -0.323795 -0.363653 0.240602 -0.337904 -0.309920 -0.652404 0.178944 -0.500913 0.268739 0.295640 0.241252 0.214057 0.206105 0.226239 0.222094 0.227352 0.231234 0.288502 0.259219 0.272688 0.274932 0.236634 0.238944 0.211113 0.242085 0.230665 0.242986 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 16 17 18 19 20 S P O O O O O C C C C C C C C C C C C C 0.021474 1.010198 -0.508837 -0.470106 -0.588268 -0.291649 -0.255764 -0.109364 0.171952 0.370386 -0.015551 0.236805 -0.035293 -0.104434 0.240602 -0.065216 -0.034988 0.034287 0.178944 0.214822 0.00000 5.96079442e-01 8.09203989e-01 -1.34667390e+00 3.13872272e+02 -7.80389246e+00 1.70023845e+02 -7.67206107e+00 -1.33800990e+01 1.73045565e+02 -12.5505 -2.7784 -0.0029 -0.0018 -0.0017 3.5007 6.9411 12.5072 18.2360 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1274 11.9427 18.0967 38.5526 48.1039 50.1275 63.9785 69.2193 73.7941 84.5139 100.6336 113.7445 127.3982 140.8120 158.7558 177.4676 196.2458 212.9169 223.6690 238.4216 246.0051 260.7164 286.2924 300.3968 318.3537 328.7845 350.9514 381.4729 406.1412 413.4936 456.8719 495.1168 503.4634 549.2701 625.2822 646.9448 660.4892 675.5286 677.5755 731.7201 751.7937 760.1339 817.2222 826.7537 841.8764 846.2870 864.9096 870.7448 897.4276 922.6082 980.6840 992.4883 1005.9771 1013.5805 1033.2562 1039.3422 1068.9985 1072.6385 1105.2769 1109.4545 1114.1258 1114.4346 1132.8266 1147.4887 1168.1108 1193.6414 1221.9001 1255.4711 1257.0010 1260.4388 1291.1809 1301.6883 1332.7620 1356.5447 1376.3043 1388.6017 1396.5469 1418.1374 1423.9659 1428.6749 1451.8573 1456.6624 1464.5609 1469.8621 1475.5260 1476.8973 1482.4555 1486.3407 1488.8514 1576.2208 1610.4702 1624.6950 2978.5744 2985.7531 2998.1054 3003.2248 3003.3165 3022.5217 3051.8150 3051.9803 3077.8141 3083.2062 3094.5947 3103.9977 3104.0443 3114.4069 3146.7964 3149.3013 3163.0666 3167.4964 3184.3769 4.2989 4.9648 4.5500 2.9129 2.5564 3.5750 3.3265 2.3615 2.9241 2.5328 1.5250 4.2956 6.1839 6.4185 4.1599 3.4374 3.7654 1.1479 2.9414 4.3644 1.7410 3.5233 7.8276 5.3929 6.5907 7.1711 5.2969 7.9567 5.3441 3.2301 8.7350 6.7532 3.6527 7.9365 7.3462 5.2665 6.5859 4.5276 7.4619 1.1010 4.5199 6.1855 1.0928 6.9926 1.2642 1.2268 1.7554 3.4762 1.8690 8.0312 1.3507 1.3509 3.1887 2.6761 10.0618 2.9504 3.9678 1.3168 2.2574 2.2190 1.3288 1.2643 1.4214 1.4774 1.9120 1.7163 1.3465 2.7094 1.3484 1.1567 1.1053 1.2835 1.3806 1.2497 6.2877 1.2004 1.2359 3.8596 1.1868 1.0897 1.0497 1.0392 1.0520 1.0588 1.0439 1.0598 1.0714 1.2371 1.9044 7.9673 6.3199 10.0462 1.0356 1.0552 1.0375 1.0607 1.0296 1.0581 1.1007 1.1079 1.1015 1.0996 1.0980 1.1071 1.1044 1.1022 1.1046 1.0898 1.0887 1.0968 1.0972 0.0001 0.0004 0.0009 0.0026 0.0035 0.0053 0.0080 0.0067 0.0094 0.0107 0.0091 0.0327 0.0591 0.0750 0.0618 0.0638 0.0854 0.0307 0.0867 0.1462 0.0621 0.1411 0.3780 0.2867 0.3936 0.4567 0.3844 0.6822 0.5194 0.3254 1.0742 0.9754 0.5455 1.4108 1.6922 1.2987 1.6928 1.2173 2.0184 0.3473 1.5051 2.1057 0.4300 2.8161 0.5279 0.5177 0.7737 1.5529 0.8869 4.0278 0.7653 0.7840 1.9012 1.6198 6.3291 1.8778 2.6715 0.8926 1.6248 1.6093 0.9718 0.9252 1.0747 1.1462 1.5371 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