Gaussian 09 GINC-KIMIK2074 CBGUSER 000255276 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.57039999999984 0 1 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15205.inp" -scrdir="/scratch/" chk=000255276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255276 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 35 16 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 17 17 17 18 18 18 16 12 17 14 18 12 13 14 9 13 24 13 15 25 10 12 19 11 20 21 14 22 23 16 26 27 28 29 30 31 32 33 34 35 1.792 1.3647 1.4557 1.3786 1.4527 1.2091 1.2219 1.2075 1.4767 1.4191 1.0214 1.4182 1.4828 1.023 1.5385 1.5377 1.1363 1.5298 1.1119 1.1154 1.5029 1.1124 1.118 1.5266 1.1157 1.1212 1.1087 1.1063 1.0957 1.0953 1.094 1.095 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 9 9 13 13 13 15 7 7 7 10 10 12 9 9 9 11 11 20 10 10 10 14 14 22 2 2 4 5 5 7 3 3 6 8 8 8 16 16 26 1 1 1 15 15 28 2 2 2 30 30 31 3 3 3 33 33 34 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 13 24 24 15 25 25 10 12 19 12 19 19 11 20 21 20 21 21 14 22 23 22 23 23 4 9 9 7 8 8 6 11 11 16 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.2986 116.901 117.9881 115.3208 120.5775 116.5974 118.9452 113.9879 111.2756 109.1065 109.1506 109.3863 108.8804 109.008 113.977 108.6123 108.8688 109.6723 109.9475 105.4006 110.7644 111.0196 111.4368 110.22 108.3908 104.8265 123.5154 108.6341 127.8494 121.8824 122.9734 115.1393 122.0109 108.2096 129.7783 113.0526 107.3001 108.9169 110.9682 109.3111 107.0929 109.1303 107.7588 107.844 112.1229 111.7243 108.0947 102.5824 110.4801 108.3273 111.9895 112.017 111.0758 102.7094 110.2662 108.7846 112.0088 111.9684 110.7818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 18 18 14 14 14 13 13 13 24 24 24 9 9 24 24 15 15 25 25 13 13 13 25 25 25 7 7 7 12 12 12 19 19 19 7 7 10 10 19 19 9 9 9 20 20 20 21 21 21 10 10 22 22 23 23 8 8 8 26 26 26 27 27 27 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 17 17 17 14 14 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 9 30 31 32 6 11 33 34 35 10 12 19 10 12 19 5 8 5 8 5 7 5 7 16 26 27 16 26 27 11 20 21 11 20 21 11 20 21 2 4 2 4 2 4 14 22 23 14 22 23 14 22 23 3 6 3 6 3 6 1 28 29 1 28 29 1 28 29 -1.4651 178.1889 162.5216 42.9902 -78.8866 -1.829 177.8085 167.6182 48.0942 -73.5803 133.7093 -105.5022 13.5219 -73.5735 47.215 166.2392 -12.2303 166.9824 -163.462 15.7507 -14.45 166.3469 -157.2454 23.5515 -81.4204 155.9041 40.2989 63.1888 -59.4868 -175.092 59.1172 -63.4676 -177.75 -61.5067 175.9085 61.6261 179.4641 56.8794 -57.403 139.5839 -40.7814 -98.4791 81.1556 20.471 -159.8943 162.0689 -75.1333 41.3144 -75.9286 46.8693 163.317 39.5249 162.3227 -81.2296 153.5327 -26.8673 30.2721 -150.1279 -83.9224 95.6776 -62.4499 56.8584 178.384 58.16 177.4683 -61.0061 176.0528 -64.6389 56.8868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 8997 LenP2D= 28058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.06D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00117 0.00150 0.00283 0.00361 0.00402 0.00445 0.00595 0.00686 0.00983 0.01183 0.01496 0.01799 0.02119 0.02240 0.03702 0.03937 0.04137 0.04224 0.04389 0.04564 0.04773 0.05021 0.05092 0.05235 0.05496 0.05642 0.05867 0.06788 0.08260 0.08809 0.09409 0.10186 0.10251 0.10549 0.10623 0.12132 0.12874 0.13182 0.15363 0.15858 0.15862 0.15968 0.16009 0.16025 0.16061 0.16115 0.16169 0.16437 0.17730 0.18236 0.20130 0.21621 0.21868 0.22227 0.22613 0.23144 0.23556 0.24063 0.25138 0.25163 0.25351 0.25872 0.26119 0.27110 0.27394 0.28924 0.29448 0.29592 0.30148 0.30756 0.31759 0.31974 0.32037 0.32133 0.32375 0.32452 0.32715 0.32801 0.32999 0.34196 0.34208 0.34253 0.34270 0.34349 0.34504 0.35035 0.35622 0.37624 0.38863 0.42267 0.43845 0.44004 0.44943 0.50558 0.53931 0.87395 0.99042 1.00426 RFO step: Lambda=-3.77590023D-08. 1 2 0.00095585 0.00000056 0.00000045 0.00000011 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 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 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 3.59925 2.61513 2.80886 2.64658 2.80424 2.37398 2.40671 2.36537 2.77077 2.63379 1.93686 2.63948 2.76243 1.93036 2.94508 2.88983 2.09327 2.90967 2.08472 2.08719 2.87016 2.09624 2.08808 2.89017 2.09039 2.09194 2.07732 2.07921 2.07542 2.08341 2.08351 2.07661 2.08446 2.08429 2.02377 2.01612 2.08896 2.02642 2.13230 2.10815 2.11063 2.05358 1.97644 1.87106 1.90496 1.95044 1.86150 1.89820 1.96980 1.87434 1.89179 1.91933 1.92849 1.87698 1.95892 1.90879 1.96434 1.87469 1.89420 1.85811 2.15744 1.94338 2.18228 2.13494 2.14344 2.00480 2.14207 1.92767 2.21331 1.97827 1.92912 1.85781 1.91441 1.89085 1.89031 1.91872 1.83644 1.83267 1.96396 1.95821 1.94501 1.82598 1.91922 1.92288 1.94216 1.94394 1.90849 1.82867 1.92477 1.92446 1.94071 1.94119 1.90339 0.00139 3.12942 -3.11079 1.08518 -1.01962 0.02732 -3.09749 3.13493 1.04506 -1.05798 1.42044 -2.70336 -0.65022 -1.99802 0.16135 2.21449 -0.04607 3.09648 -2.89345 0.24911 -0.02081 3.11981 -3.00111 0.13951 -1.89636 2.22951 0.18044 1.08906 -1.06825 -3.11732 1.06661 -1.05157 -3.07463 -1.04861 3.11640 1.09333 -3.12095 1.04406 -0.97900 3.03623 -0.11916 -1.07172 2.05607 0.97868 -2.17672 -2.96582 -0.88708 1.17434 -0.87334 1.20541 -3.01637 1.19605 -3.00839 -0.94698 -2.74831 0.41091 1.43624 -1.68773 -0.56617 2.59305 -1.10668 0.93396 -3.13912 1.05866 3.09931 -0.97377 3.11881 -1.12373 1.08637 -0.00001 -0.00002 0.00000 0.00007 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -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 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00005 0.00002 0.00005 0.00007 0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00010 -0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00015 -0.00011 0.00005 -0.00012 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00006 -0.00007 -0.00007 0.00002 0.00003 -0.00001 0.00007 -0.00005 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00005 -0.00006 0.00002 -0.00005 0.00004 -0.00002 -0.00002 0.00007 -0.00008 0.00000 0.00004 0.00000 -0.00001 -0.00119 -0.00124 -0.00128 -0.00033 -0.00048 0.00131 0.00143 0.00134 -0.00046 -0.00050 -0.00051 0.00002 -0.00002 -0.00003 0.00018 0.00018 -0.00033 -0.00032 0.00014 0.00014 -0.00069 -0.00069 -0.00108 -0.00103 -0.00100 -0.00028 -0.00023 -0.00020 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00006 0.00004 0.00003 0.00008 -0.00009 -0.00010 -0.00010 -0.00012 -0.00011 -0.00012 -0.00063 -0.00047 -0.00039 -0.00067 -0.00051 -0.00043 -0.00068 -0.00052 -0.00044 -0.00151 -0.00167 -0.00173 -0.00189 -0.00174 -0.00189 0.00013 0.00010 0.00009 0.00010 0.00007 0.00006 0.00008 0.00005 0.00004 -0.00004 -0.00004 0.00000 0.00012 -0.00009 -0.00001 -0.00002 -0.00006 0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00008 0.00001 0.00002 0.00002 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00002 0.00003 0.00012 -0.00001 -0.00001 -0.00003 0.00000 -0.00007 0.00005 -0.00007 0.00023 -0.00018 0.00006 -0.00012 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00009 -0.00004 0.00001 -0.00003 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00011 -0.00008 0.00007 -0.00007 0.00001 -0.00005 -0.00010 -0.00010 0.00029 0.00032 0.00028 0.00017 0.00054 0.00135 0.00141 0.00146 0.00004 -0.00001 0.00004 -0.00020 -0.00025 -0.00019 0.00024 0.00026 0.00050 0.00052 0.00022 0.00020 -0.00013 -0.00015 -0.00023 -0.00028 -0.00027 0.00011 0.00006 0.00007 -0.00011 -0.00013 -0.00004 -0.00009 -0.00012 -0.00003 -0.00012 -0.00015 -0.00006 -0.00011 -0.00011 -0.00017 -0.00017 -0.00015 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-0.00010 -0.00011 -0.00091 -0.00092 -0.00100 -0.00016 0.00006 0.00265 0.00283 0.00280 -0.00042 -0.00051 -0.00047 -0.00017 -0.00027 -0.00023 0.00042 0.00044 0.00017 0.00020 0.00036 0.00034 -0.00082 -0.00084 -0.00130 -0.00131 -0.00128 -0.00016 -0.00017 -0.00014 -0.00014 -0.00017 -0.00002 -0.00008 -0.00012 0.00003 -0.00009 -0.00012 0.00003 -0.00020 -0.00021 -0.00028 -0.00029 -0.00026 -0.00027 -0.00021 -0.00030 -0.00026 -0.00021 -0.00030 -0.00027 -0.00034 -0.00042 -0.00039 -0.00113 -0.00090 -0.00117 -0.00094 -0.00098 -0.00075 -0.00011 -0.00015 -0.00015 -0.00011 -0.00015 -0.00015 -0.00009 -0.00013 -0.00013 3.59920 2.61509 2.80886 2.64673 2.80412 2.37395 2.40670 2.36528 2.77084 2.63384 1.93685 2.63943 2.76245 1.93034 2.94512 2.88983 2.09324 2.90954 2.08475 2.08724 2.87016 2.09628 2.08809 2.89014 2.09041 2.09193 2.07731 2.07921 2.07542 2.08340 2.08351 2.07664 2.08447 2.08428 2.02384 2.01610 2.08898 2.02640 2.13235 2.10826 2.11064 2.05362 1.97640 1.87108 1.90500 1.95038 1.86154 1.89821 1.97001 1.87424 1.89178 1.91931 1.92847 1.87690 1.95897 1.90887 1.96446 1.87456 1.89414 1.85803 2.15750 1.94330 2.18229 2.13497 2.14342 2.00479 2.14204 1.92767 2.21333 1.97816 1.92915 1.85781 1.91446 1.89092 1.89027 1.91872 1.83644 1.83267 1.96389 1.95826 1.94501 1.82596 1.91925 1.92281 1.94217 1.94390 1.90858 1.82877 1.92467 1.92460 1.94055 1.94120 1.90339 0.00130 3.12931 -3.11170 1.08426 -1.02062 0.02716 -3.09743 3.13758 1.04789 -1.05518 1.42002 -2.70388 -0.65069 -1.99820 0.16108 2.21427 -0.04565 3.09693 -2.89327 0.24931 -0.02045 3.12015 -3.00193 0.13867 -1.89767 2.22820 0.17916 1.08890 -1.06842 -3.11746 1.06647 -1.05174 -3.07465 -1.04869 3.11628 1.09336 -3.12103 1.04394 -0.97898 3.03603 -0.11938 -1.07200 2.05578 0.97842 -2.17699 -2.96603 -0.88737 1.17407 -0.87355 1.20511 -3.01663 1.19571 -3.00881 -0.94737 -2.74944 0.41001 1.43506 -1.68867 -0.56715 2.59230 -1.10679 0.93382 -3.13927 1.05855 3.09916 -0.97392 3.11871 -1.12386 1.08624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.004090 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.359895e-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 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 16 16 17 17 17 18 18 18 16 12 17 14 18 12 13 14 9 13 24 13 15 25 10 12 19 11 20 21 14 22 23 16 26 27 28 29 30 31 32 33 34 35 1.9046 1.3839 1.4864 1.4005 1.4839 1.2563 1.2736 1.2517 1.4662 1.3937 1.0249 1.3968 1.4618 1.0215 1.5585 1.5292 1.1077 1.5397 1.1032 1.1045 1.5188 1.1093 1.105 1.5294 1.1062 1.107 1.0993 1.1003 1.0983 1.1025 1.1025 1.0989 1.103 1.103 -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 = -0.0001|-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 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 12 14 9 9 13 13 13 15 7 7 7 10 10 12 9 9 9 11 11 20 10 10 10 14 14 22 2 2 4 5 5 7 3 3 6 8 8 8 16 16 26 1 1 1 15 15 28 2 2 2 30 30 31 3 3 3 33 33 34 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 13 24 24 15 25 25 10 12 19 12 19 19 11 20 21 20 21 21 14 22 23 22 23 23 4 9 9 7 8 8 6 11 11 16 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.9537 115.515 119.6888 116.1053 122.1716 120.7881 120.9301 117.6613 113.2415 107.204 109.1464 111.752 106.6563 108.7587 112.861 107.392 108.3915 109.9695 110.4944 107.543 112.2379 109.3658 112.5483 107.4121 108.5296 106.4617 123.6121 111.3475 125.0354 122.3233 122.8099 114.8668 122.7317 110.4471 126.8133 113.3466 110.5306 106.4445 109.6875 108.3376 108.3068 109.9348 105.2201 105.0041 112.5265 112.197 111.4406 104.621 109.9635 110.173 111.2774 111.3793 109.3486 104.7751 110.2814 110.2633 111.1943 111.2218 109.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 18 18 14 14 14 13 13 13 24 24 24 9 9 24 24 15 15 25 25 13 13 13 25 25 25 7 7 7 12 12 12 19 19 19 7 7 10 10 19 19 9 9 9 20 20 20 21 21 21 10 10 22 22 23 23 8 8 8 26 26 26 27 27 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 12 12 17 17 17 14 14 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 9 30 31 32 6 11 33 34 35 10 12 19 10 12 19 5 8 5 8 5 7 5 7 16 26 27 16 26 27 11 20 21 11 20 21 11 20 21 2 4 2 4 2 4 14 22 23 14 22 23 14 22 23 3 6 3 6 3 6 1 28 29 1 28 29 1 28 0.0799 179.3024 -178.2353 62.1764 -58.4201 1.5655 -177.4733 179.6182 59.8776 -60.618 81.3854 -154.8913 -37.255 -114.4784 9.2448 126.8812 -2.6398 177.4155 -165.7823 14.273 -1.1924 178.752 -171.951 7.9934 -108.6535 127.7416 10.3385 62.3988 -61.2061 -178.6093 61.1122 -60.2503 -176.1635 -60.0811 178.5564 62.6432 -178.8171 59.8204 -56.0928 173.9633 -6.8275 -61.405 117.8042 56.0741 -124.7167 -169.929 -50.8257 67.2845 -50.0387 69.0646 -172.8252 68.5286 -172.3681 -54.258 -157.4665 23.5434 82.2902 -96.6999 -32.4392 148.5707 -63.4083 53.5121 -179.8583 60.657 177.5774 -55.793 178.6944 -64.3852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.57039999999984 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.222896 0.000000 8.308266 6.205198 0.000000 7.491803 2.268557 5.163737 0.000000 4.683734 4.138172 7.255567 4.547475 0.000000 9.079557 5.167634 2.263491 4.972742 6.894895 0.000000 4.836763 3.521945 5.197985 2.911168 2.310513 5.242760 0.000000 3.138676 5.360917 7.205955 4.718912 2.321724 7.555823 2.394815 0.000000 6.183811 2.359677 4.897359 2.471456 2.781345 4.348961 1.476651 3.738931 0.000000 6.735758 3.241071 3.639532 3.221400 3.991600 2.911909 2.489225 4.822983 1.538519 0.000000 6.979818 4.066936 2.335433 3.185701 5.056185 2.457400 3.023453 5.265630 2.573012 1.529841 0.000000 7.257206 1.364687 5.260976 1.209069 3.749937 4.674856 2.455943 4.474210 1.537739 2.510438 3.042321 0.000000 4.098062 4.182476 6.537699 3.955640 1.221854 6.521700 1.419112 1.418200 2.482175 3.661062 4.402937 3.414104 0.000000 8.167337 5.032913 1.378630 4.378395 6.379631 1.207465 4.483112 6.713279 3.864533 2.495867 1.502895 4.244193 5.823972 0.000000 2.708267 6.463729 8.537874 6.096536 2.778991 8.825558 3.731963 1.482771 4.949700 6.039372 6.626235 5.753307 2.468377 8.034088 0.000000 1.791962 7.366896 8.667411 7.079059 3.409344 9.007374 4.368262 2.510362 5.551136 6.357519 6.964283 6.634906 3.228596 8.239224 1.526614 0.000000 9.432288 1.455729 7.001200 2.715141 5.401734 5.958904 4.764504 6.446284 3.732765 4.507310 5.066601 2.409097 5.409242 5.893832 7.547092 8.589565 0.000000 9.580665 7.361383 1.452681 6.445885 8.614429 2.689952 6.621259 8.637665 6.222822 4.864687 3.700053 6.540023 7.949486 2.413122 9.945677 9.998138 8.062255 0.000000 6.360084 2.391040 5.796199 3.318544 2.296509 4.945375 2.138323 3.942919 1.136257 2.188494 3.536320 2.189495 2.536532 4.665257 4.894670 5.438677 3.838766 7.050588 0.000000 6.282427 4.124780 3.881634 4.231883 3.913408 3.241042 2.758502 4.815146 2.166848 1.111868 2.172993 3.470145 3.682974 2.879979 5.873506 5.927642 5.475678 5.026685 2.478031 0.000000 7.774359 3.046512 3.941736 3.567027 4.632091 2.537057 3.440849 5.772871 2.172832 1.115426 2.179199 2.751280 4.513785 2.601978 6.938695 7.277730 4.201563 4.952350 2.487221 1.771761 0.000000 6.154111 4.823002 2.411917 3.668260 5.002448 3.271955 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0.83527 1.28727 1.07052 1.06567 0.43565 0.35527 0.25694 1.13245 0.85923 0.97438 0.83020 1.12388 1.20793 1.08188 0.29644 0.41531 0.28571 1.15917 0.83116 0.81906 0.74356 0.92970 1.16979 1.00458 0.12270 0.46147 0.19354 1.15922 0.83112 0.82634 0.72950 0.92629 1.12399 1.03885 0.11472 0.36979 0.25629 1.17432 0.81406 0.72536 0.65969 0.81868 0.88151 0.90166 0.01978 0.07785 0.13282 1.17427 0.81419 0.72239 0.63568 0.91212 0.87404 0.88288 0.12969 0.12796 0.12362 1.17418 0.81417 0.72064 0.66353 0.87948 0.91928 0.90726 0.15458 0.16613 0.14560 1.17458 0.81384 0.80708 0.24015 0.77839 0.83128 0.85998 0.13132 0.08461 0.07222 1.17447 0.81441 0.79469 0.13523 0.86093 0.79611 0.84837 0.06586 0.14334 0.07688 1.17458 0.81391 0.80739 0.21801 0.87606 0.80044 0.79263 0.09189 0.09147 0.10772 1.17433 0.81431 0.73103 0.61767 0.78566 0.90951 0.93129 0.06735 0.12341 0.22025 1.17437 0.81414 0.73473 0.75054 0.97400 0.78722 0.86945 0.28294 0.07805 0.12835 1.17433 0.81431 0.75323 0.66854 0.89313 0.80070 0.95763 0.14786 0.12545 0.17358 1.17433 0.81432 0.75324 0.66307 0.80453 0.85921 0.98731 0.10309 0.15527 0.19323 0.48997 0.19818 0.50929 0.24934 0.50481 0.24670 0.50516 0.23989 0.49943 0.22198 0.49422 0.19468 0.49451 0.21526 0.50789 0.24518 0.49940 0.24090 0.50545 0.20312 0.50811 0.22445 0.51418 0.24586 0.51111 0.24288 0.51463 0.24707 0.51520 0.25164 0.51210 0.24526 0.51495 0.24901 0.2826 0.0271 1.5271 1.5533 -105.1870 -102.7567 -119.6319 3.5844 4.0091 0.5837 4.0049 6.4351 -10.4400 3.5844 4.0091 0.5837 63.5931 -65.8450 -22.8959 123.6084 -40.1986 7.3696 18.5363 -4.4097 -1.9228 27.0288 -6734.6759 -2473.5345 -501.1350 172.7826 342.4946 -67.2687 -86.3539 28.6366 -103.1991 -1508.5431 -1299.4633 -583.2466 -4.5069 45.3009 -75.7071 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 0 263.57039999999984 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.833581 0.000000 8.200899 5.517232 0.000000 7.308515 2.327662 5.663067 0.000000 5.204188 5.078902 6.511247 4.872805 0.000000 7.714339 5.549048 2.328928 6.075970 5.175134 0.000000 5.229775 3.646655 5.383978 2.713522 2.337247 4.909564 0.000000 3.234660 5.950692 6.922409 4.750897 2.345351 6.189078 2.351736 0.000000 6.624162 2.407150 4.970327 2.474360 2.808401 4.424085 1.466231 3.712536 0.000000 7.029245 2.964051 3.731010 3.541156 3.330547 2.923738 2.526278 4.501913 1.558471 0.000000 6.914138 3.608889 2.398838 3.655355 4.377492 2.480302 3.076153 4.923582 2.581493 1.539733 0.000000 7.516993 1.383869 5.250802 1.256254 4.227896 5.300412 2.411380 4.706777 1.529230 2.556129 3.071945 0.000000 4.484011 4.803470 6.172770 4.050169 1.273574 5.267644 1.393744 1.396751 2.473186 3.267804 3.986520 3.689066 0.000000 7.523059 4.847089 1.400508 5.154211 5.235097 1.251700 4.401829 5.934669 3.925888 2.539229 1.518821 4.527787 5.052035 0.000000 2.820129 7.249646 7.988360 6.185114 2.841252 6.990986 3.716197 1.461818 4.955914 5.614787 6.116693 6.072071 2.485572 6.942323 0.000000 1.904640 8.226456 7.950787 7.126523 3.811282 6.956900 4.619908 2.499604 5.860475 6.202084 6.443314 7.030744 3.497662 7.003633 1.529414 0.000000 9.893815 1.486386 6.265827 2.745190 6.477689 6.703808 4.843693 7.109625 3.786191 4.339464 4.679811 2.434108 6.085163 5.869336 8.463509 9.463428 0.000000 9.044936 6.872090 1.483940 7.145003 7.579698 2.731747 6.716112 8.068735 6.313715 4.952913 3.772701 6.690716 7.359646 2.440066 8.999884 8.779099 7.607743 0.000000 7.070932 2.638319 5.838965 3.190874 2.533956 4.967306 2.107664 3.961389 1.107711 2.155341 3.503042 2.157559 2.625587 4.686694 5.013734 6.070690 4.055319 7.104796 0.000000 6.642864 3.942716 4.080490 4.438696 2.762876 2.652423 2.756977 4.234104 2.161866 1.103185 2.178993 3.484532 3.006881 2.717648 5.123217 5.599149 5.371733 5.101797 2.444677 0.000000 8.118382 2.659222 3.969626 3.948359 4.071397 3.143605 3.450962 5.498425 2.175989 1.104495 2.186669 2.804768 4.193766 2.870226 6.575371 7.218704 3.990187 5.090987 2.435555 1.780861 0.000000 5.915962 4.191594 2.818759 3.599354 4.154714 3.022610 2.672769 4.198803 2.752111 2.175782 1.109284 3.312369 3.517973 2.132055 5.407697 5.633825 5.226239 4.152536 3.766300 2.571574 3.094432 0.000000 7.618193 3.203288 2.462728 3.255810 5.200022 3.279934 3.557154 5.600901 2.927649 2.212811 1.104964 2.833917 4.697026 2.143464 6.901327 7.309140 3.987146 3.926177 3.894149 3.113308 2.530123 1.773734 0.000000 5.148819 3.810306 5.595094 2.228418 3.253913 5.516581 1.024945 2.571478 2.126706 3.225223 3.416416 2.437558 2.124682 4.823736 4.029466 4.903419 4.761632 6.986597 2.880808 3.636603 4.119080 2.848865 3.659243 0.000000 2.916003 6.081979 6.852203 4.535237 3.254674 6.455249 2.541999 1.021505 4.005767 4.821078 4.967717 4.745681 2.112131 6.033598 2.137019 2.841755 7.102648 8.036069 4.462040 4.723298 5.858700 4.101881 5.519145 2.358551 0.000000 2.995495 7.824716 8.947585 6.604172 3.671207 8.050387 4.379817 2.120087 5.658314 6.501019 7.017413 6.623500 3.257660 7.938453 1.106185 2.168562 8.947344 10.007197 5.662493 6.094535 7.440581 6.283280 7.720433 4.528926 2.527800 0.000000 3.802396 7.180299 8.141246 6.456098 2.325917 6.865319 3.882341 2.068472 4.883871 5.475160 6.210691 6.139823 2.502254 6.970377 1.107007 2.151722 8.480279 9.111647 4.725374 4.853560 6.331488 5.666645 7.059686 4.425184 2.987704 1.793986 0.000000 2.436259 7.946178 7.115311 7.020577 3.623373 6.026427 4.452080 2.758944 5.557812 5.631788 5.787143 6.813132 3.415787 6.165082 2.199023 1.099268 9.234185 7.844931 5.836465 4.945288 6.640327 5.018708 6.726144 4.850189 3.139450 3.102639 2.548982 0.000000 2.433787 9.198111 8.913306 8.163210 4.530860 7.784130 5.626321 3.456333 6.820845 7.145599 7.456846 8.034467 4.415155 7.940150 2.195720 1.100273 10.460851 9.662340 6.927637 6.460987 8.124106 6.683227 8.356199 5.947033 3.851181 2.510292 2.530709 1.817476 0.000000 10.819299 2.059043 6.631920 3.807057 7.085194 6.980855 5.678036 7.968475 4.464069 4.803051 5.232831 3.306717 6.849957 6.245728 9.276552 10.278097 1.098263 7.865874 4.578285 5.792645 4.213297 5.935503 4.553183 5.718847 8.042266 9.797811 9.197597 9.997888 11.252075 0.000000 9.953956 2.131626 7.182092 2.756569 6.663687 7.577121 5.017585 7.128425 4.149700 5.014973 5.440546 2.740739 6.209504 6.742873 8.462756 9.573412 1.102493 8.569480 4.310815 5.994643 4.788166 5.836416 4.808460 4.821804 7.088632 8.817382 8.511289 9.469551 10.548619 1.816713 0.000000 9.848239 2.134304 5.797259 2.707994 6.914639 6.610737 5.038973 7.301974 4.129710 4.524226 4.490045 2.717093 6.378068 5.632122 8.716119 9.598411 1.102544 7.138744 4.647328 5.615749 4.286589 4.976809 3.609125 4.811157 7.162063 9.222266 8.847655 9.330460 10.640392 1.817861 1.799042 0.000000 9.616637 7.386085 2.059465 7.536854 8.470879 3.797192 7.397888 8.782426 7.027374 5.763916 4.456363 7.219206 8.141329 3.319230 9.770641 9.529519 7.946233 1.098897 7.886881 6.033911 5.893503 4.763284 4.387838 7.542837 8.644264 10.740408 9.965499 8.627851 10.438508 8.209690 8.905081 7.345514 0.000000 8.531020 7.488365 2.133909 7.605066 7.462626 2.721319 6.812049 7.866084 6.591177 5.237901 4.112893 7.160570 7.273357 2.730231 8.658227 8.268194 8.347901 1.103049 7.363120 5.179825 5.528386 4.288329 4.498235 7.123075 7.853589 9.687485 8.780154 7.282307 9.086514 8.671495 9.262481 7.924827 1.816795 0.000000 9.788822 6.938281 2.133615 7.555289 7.811996 2.712003 7.133655 8.592665 6.541563 5.076023 4.143035 6.948720 7.749627 2.735282 9.495852 9.343737 7.687948 1.102961 7.209423 5.183914 4.997845 4.738894 4.306408 7.511669 8.666266 10.530165 9.488150 8.386828 10.194078 7.799044 8.705920 7.312256 1.817021 1.796578 0.000000 0.3466376 0.1784414 0.1347807 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= 213 213 213 213 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9045 LenP2D= 28189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1335.40234849533 -1335.25124132807 0.151107167266 -1335.67247727615 -0.421235948079 -1335.67328021905 -0.000802942901 -1335.76585845093 -0.092578231881 -1335.80116199252 -0.035303541587 -1335.80241590402 -0.001253911500 -1335.80265744548 -0.000241541460 -1335.80267176641 -0.000014320932 -1335.80283996623 -0.000168199820 -1335.80283993459 0.000000031638 -1335.80284043785 -0.000000503255 -1335.80284065748 -0.000000219633 -1335.80284070292 -0.000000045438 -1335.80284070560 -0.000000002687 -1335.80284070582 -0.000000000218 -1335.80284070585 -0.000000000026 -1335.80284070583 0.000000000021 -1335.80284071 18 1.331351926926e+03 -6.064683323146e+03 1.937197431636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11202137e-01 1.06428497e-02 6.00806417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 8 8 8 7 7 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 -0.002315638 0.032656896 0.021428047 -0.002631623 -0.002016598 -0.017470684 -0.012347340 0.004602122 0.014145344 0.010910314 0.005677129 0.069045962 -0.013466890 -0.029518439 -0.055169128 0.041322977 -0.016544463 -0.052504938 -0.007348786 -0.006914760 -0.005023449 -0.001154252 0.000839973 -0.012836455 -0.007887001 -0.001064590 -0.008469848 0.004798109 -0.001400841 -0.014258132 -0.008783146 -0.006422430 0.006884681 -0.019702118 0.004493813 -0.061914467 0.014947068 0.029428024 0.058030094 -0.037374376 0.011394725 0.044183866 0.001049391 -0.017156781 0.005527498 -0.002522028 -0.022411534 -0.027219185 0.000973829 -0.006848836 -0.004415987 -0.000151579 0.005991460 0.003425858 0.003386794 0.007829312 0.020130146 0.000018601 -0.003047968 0.002902626 -0.002685229 0.001188421 0.004493943 0.005967692 -0.000462164 -0.002991054 0.000915021 0.003134725 -0.005412321 -0.002379799 0.000262893 0.002632747 0.002913622 -0.000445535 0.002362031 0.001638540 0.002902138 -0.006096376 0.003535894 0.009205162 0.005572390 -0.001089403 -0.002831437 0.004648932 0.002186279 -0.000685875 0.002425385 0.004184403 -0.005168702 0.001683111 0.000318531 -0.002358475 0.004461597 0.006689181 -0.002429641 0.002618419 0.005092220 0.004808938 0.000649724 0.003326146 0.002499980 -0.003992429 0.007664598 0.000813358 0.000522053 0.069045962 0.017400693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.82788026313 -1335.82792812734 -0.000047864203 -1335.82792838211 -0.000000254774 -1335.82792831336 0.000000068751 -1335.82792850608 -0.000000192724 -1335.82792851019 -0.000000004106 -1335.82792851036 -0.000000000170 -1335.82792851042 -0.000000000059 -1335.82792851038 0.000000000042 -1335.82792851 9 1.330550313959e+03 -6.044834296485e+03 1.927845584033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 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 -100.690977 -18.828131 -18.807637 -18.782476 -18.761005 -18.726696 -14.025119 -14.024160 -10.047236 -10.028990 -10.026109 -9.965659 -9.965295 -9.962116 -9.950743 -9.948398 -9.916441 -9.906244 -9.169656 -6.995105 -6.982140 -6.981634 -1.030573 -1.007547 -0.957807 -0.951333 -0.929960 -0.855569 -0.843142 -0.769621 -0.738230 -0.702049 -0.678751 -0.664236 -0.638347 -0.589017 -0.569958 -0.543145 -0.529431 -0.519522 -0.500054 -0.473406 -0.462889 -0.445404 -0.438516 -0.434056 -0.432919 -0.416677 -0.414072 -0.408468 -0.401889 -0.398926 -0.391809 -0.380504 -0.371320 -0.366567 -0.360193 -0.349918 -0.345396 -0.335685 -0.328799 -0.323168 -0.313558 -0.308067 -0.303677 -0.277823 -0.262125 -0.258121 -0.257199 -0.251035 -0.228287 -0.219858 -0.214622 -0.211290 -0.064883 -0.045490 -0.034479 0.005298 0.022772 0.040773 0.048196 0.072393 0.090368 0.097907 0.099216 0.101520 0.104771 0.114363 0.124311 0.132791 0.142534 0.146776 0.150469 0.153650 0.157342 0.162590 0.166352 0.170869 0.172793 0.175209 0.184735 0.186595 0.188933 0.209327 0.215925 0.223397 0.226734 0.229827 0.233675 0.239852 0.246964 0.251275 0.261184 0.269263 0.273665 0.283087 0.295911 0.306790 0.307755 0.316299 0.323944 0.325531 0.334899 0.341369 0.356492 0.364583 0.383396 0.384178 0.389530 0.401556 0.414554 0.435304 0.449932 0.456794 0.466426 0.477503 0.487678 0.498637 0.507838 0.512109 0.544138 0.564294 0.578436 0.593794 0.605552 0.633159 0.656323 0.664428 0.673442 0.693437 0.703215 0.705311 0.713485 0.724719 0.734890 0.757790 0.759778 0.798262 0.811671 0.819707 0.823670 0.830478 0.835214 0.841212 0.853479 0.872168 0.877826 0.892178 0.901951 0.946524 0.948961 0.960081 0.972062 0.991629 1.024626 1.031904 1.044109 1.045585 1.053988 1.065635 1.071443 1.084062 1.104971 1.108752 1.117189 1.132757 1.157285 1.181730 1.242732 1.253453 1.254131 1.328121 1.416168 1.430661 1.503302 1.638086 1.671925 1.693676 1.719467 1.722092 5.898588 5.908896 5.921259 8.636405 22.350602 22.384496 22.445085 22.478593 22.490418 22.503934 22.585887 22.596071 22.628029 22.665961 31.472376 31.509915 41.494675 41.499015 41.525653 41.543017 41.559595 217.506950 137.017170 29.115785 29.116094 29.117041 29.117091 29.118115 22.046218 22.045660 15.956062 15.957420 15.960445 15.958402 15.957902 15.957998 15.958564 15.958470 15.955525 15.956994 21.398271 20.480140 20.496899 20.497688 2.486763 2.490687 2.355300 2.763744 2.824940 2.239398 1.875947 2.408729 1.603024 1.663699 1.944072 1.710403 1.695460 1.640186 1.656408 1.706251 1.440277 1.768265 1.758122 1.430806 1.277125 1.250306 1.589624 1.709032 1.281233 1.749444 1.378073 1.660531 1.425953 1.329955 1.481444 1.614855 1.435316 1.539842 1.539017 1.939141 1.684258 1.593152 1.778004 1.772858 1.782128 1.457775 2.095721 2.294295 2.320897 2.305989 2.307832 2.356394 2.426637 2.107357 2.065356 2.119176 2.310181 2.267146 2.411679 2.276219 2.011278 1.911587 1.564494 1.313930 1.217575 1.373320 1.331089 1.205612 1.594823 1.309780 1.563153 1.422569 1.760822 1.505261 1.592257 1.551934 1.226848 1.436050 1.295772 1.305299 1.331246 1.360842 1.362590 1.642821 1.772228 2.107666 1.334845 1.657663 1.228255 1.664560 1.865656 1.613538 1.243253 1.407852 1.266158 1.876220 1.602620 1.647257 1.577878 1.789943 1.807366 1.954837 1.914002 2.057217 2.267459 1.716803 1.933416 1.909967 2.128285 2.296829 2.350464 2.551835 1.572908 1.909349 1.936165 1.900979 2.488813 1.925866 2.714762 2.637682 3.120494 3.235434 2.129780 2.340301 2.351593 2.225340 3.038220 2.416010 2.287252 2.558015 2.389616 2.790592 2.905988 2.547656 2.701295 2.791419 2.615694 2.642920 2.718328 2.627336 2.859425 2.852632 2.819066 2.960332 2.801493 2.771114 2.871549 2.891114 2.817121 2.947229 2.785569 2.968768 2.819002 3.065775 2.858962 2.790362 2.774487 2.559957 2.564198 2.786582 2.646860 2.654012 2.765712 2.802893 2.786722 2.736173 2.738160 2.792188 2.744605 2.791834 2.954777 2.826475 2.918508 3.103072 3.378529 3.328176 3.648967 5.040282 5.130595 5.149452 5.323079 5.351815 16.522144 16.539724 16.548248 34.750375 57.404424 57.398514 57.404131 57.407495 57.391122 57.390695 57.400263 57.388779 57.393058 57.377085 80.072917 80.075096 105.848252 105.849909 105.841126 105.841425 105.845711 561.684781 1.330550313959D+03 PT9399.600S 2018-02-13T13:54:48.000+01:00 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 Cl O O O O O N N 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 -0.025905 -0.238311 -0.258862 -0.220848 -0.265825 -0.207397 -0.434734 -0.376104 -0.205734 -0.396832 -0.544858 0.206547 0.289697 0.225909 -0.374817 -0.593792 -0.508739 -0.507587 0.311849 0.241369 0.248492 0.254950 0.278595 0.311107 0.290235 0.246929 0.259706 0.291428 0.267436 0.239959 0.246001 0.238301 0.233155 0.242636 0.236043 0.00000 -18.72670 -14.02512 -14.02416 -10.04724 -10.02899 -10.02611 -9.96566 -9.96529 -9.96212 -9.95074 -9.94840 -9.91644 -9.90624 -9.16966 -6.99511 -6.98214 -6.98163 -1.03057 -1.00755 -0.95781 -0.95133 -0.92996 -0.85557 -0.84314 -0.76962 -0.73823 -0.70205 -0.67875 -0.66424 -0.63835 -0.58902 -0.56996 -0.54314 -0.52943 -0.51952 -0.50005 -0.47341 -0.46289 -0.44540 -0.43852 -0.43406 -0.43292 -0.41668 -0.41407 -0.40847 -0.40189 -0.39893 -0.39181 -0.38050 -0.37132 -0.36657 -0.36019 -0.34992 -0.34540 -0.33568 -0.32880 -0.32317 -0.31356 -0.30807 -0.30368 -0.27782 -0.26213 -0.25812 -0.25720 -0.25104 -0.22829 -0.21986 -0.21462 -0.21129 -0.06488 -0.04549 -0.03448 0.00530 0.02277 0.04077 0.04820 0.07239 0.09037 0.09791 0.09922 0.10152 0.10477 0.11436 0.12431 0.13279 0.14253 0.14678 0.15047 0.15365 0.15734 0.16259 0.16635 0.17087 0.17279 0.17521 0.18473 0.18660 0.18893 0.20933 0.21592 0.22340 0.22673 0.22983 0.23368 0.23985 0.24696 0.25128 0.26118 0.26926 0.27367 0.28309 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22405 0.97382 1.01273 1.07864 0.93184 1.80254 1.80203 1.78291 0.22795 0.22796 0.22931 0.91383 0.90739 0.66601 0.98413 0.98955 0.58813 1.13240 0.85927 0.95297 0.88951 1.06638 1.15549 1.19480 0.24516 0.35572 0.39948 1.13243 0.85925 0.95413 0.89122 1.14913 1.07239 1.18736 0.34912 0.27889 0.39643 1.13253 0.85915 0.97492 0.85995 1.20514 1.12228 1.04907 0.42346 0.40247 0.22361 1.13250 0.85924 0.96895 0.85936 1.27307 1.10441 1.00928 0.45254 0.42302 0.23138 1.13254 0.85915 0.97770 0.85366 1.12541 1.18910 1.06071 0.40397 0.36893 0.26343 1.15910 0.83123 0.81610 0.72034 0.95821 1.18492 0.98441 0.17088 0.46167 0.16616 1.15909 0.83127 0.81711 0.70239 0.96065 1.19650 0.96990 0.12713 0.48320 0.14827 1.17432 0.81405 0.72980 0.62752 0.80995 0.89094 0.90792 0.02482 0.08808 0.08293 1.17428 0.81420 0.72491 0.63618 0.91606 0.86110 0.88712 0.17129 0.09096 0.11403 1.17421 0.81417 0.72407 0.65942 0.92896 0.85932 0.90760 0.18555 0.09780 0.14739 1.17464 0.81386 0.80355 0.28567 0.79203 0.78697 0.85349 0.09920 0.13916 0.07221 1.17449 0.81449 0.79281 0.11938 0.84609 0.78591 0.86161 0.10119 0.15384 0.05260 1.17469 0.81394 0.80817 0.25289 0.75158 0.86739 0.80177 0.12834 0.07866 0.08026 1.17428 0.81432 0.73214 0.60636 0.82797 0.87097 0.95001 0.08197 0.06489 0.21130 1.17450 0.81409 0.73934 0.75750 0.97558 0.91959 0.67757 0.27186 0.12982 0.08955 1.17437 0.81431 0.75263 0.67640 0.85986 0.86100 0.90729 0.15347 0.14434 0.15481 1.17437 0.81433 0.75156 0.67210 0.92121 0.73549 0.97218 0.18185 0.08777 0.19351 0.50397 0.19190 0.50691 0.21012 0.51107 0.25212 0.50345 0.24046 0.50898 0.24157 0.48415 0.18771 0.49225 0.20709 0.51158 0.24606 0.50054 0.23183 0.50866 0.20918 0.50959 0.22485 0.51237 0.24774 0.50954 0.24388 0.50952 0.24592 0.51314 0.25366 0.50989 0.24840 0.50992 0.24801 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 Cl O O O O O N N 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 -0.086660 -0.251174 -0.270360 -0.252587 -0.313745 -0.234611 -0.453001 -0.395502 -0.150335 -0.390127 -0.498499 0.179227 0.297592 0.242319 -0.334207 -0.549418 -0.498488 -0.504382 0.304129 0.282966 0.236813 0.256081 0.249450 0.328141 0.300658 0.242361 0.267634 0.282163 0.265556 0.239890 0.246577 0.244560 0.233197 0.241710 0.242070 0.00000 9.25636538e-01 -5.50151896e-01 7.03951447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3527 -1.3983 1.7893 3.2699 -95.4148 -102.7455 -127.5311 -1.5929 6.3745 1.0637 13.1490 5.8183 -18.9673 -1.5929 6.3745 1.0637 151.0751 -47.2500 -41.2024 116.2507 -26.3648 -49.0535 47.5063 -19.1949 -9.1435 30.2106 -5919.6299 -2729.1984 -816.6478 339.7614 520.7826 272.6006 4.8810 201.5145 -11.6472 -1296.1361 -1270.4447 -717.8836 -135.2882 179.9079 89.3606 0 -1335.8279285 3.955E-9 2.024E-5 9.775953,4.3257715,-14.1017245,-1.1842728,4.7392954,0.7908518 C01 [X(C10H17Cl1N2O5)] 0.9256365 -0.5501519 0.7039514 @ 0.000002083 -0.000004521 -0.000009847 -0.000020246 0.000006002 0.000005373 0.000029455 0.000075703 0.000055809 -0.000004576 0.000003758 -0.000008652 -0.000006965 -0.000006472 0.000014741 0.000004620 -0.000018954 0.000060696 0.000004645 0.000013364 0.000026609 -0.000000161 0.000003596 0.000003851 0.000000781 -0.000022259 -0.000028078 -0.000001658 0.000008563 0.000055693 0.000015153 -0.000029510 -0.000044823 0.000024613 -0.000006934 0.000000768 -0.000013433 0.000014526 -0.000023043 -0.000028974 -0.000023781 -0.000105594 -0.000003753 0.000002636 -0.000011617 -0.000005806 0.000007380 0.000014482 0.000001931 -0.000005033 0.000003951 0.000002160 -0.000055408 -0.000000991 -0.000000979 -0.000001292 0.000004648 -0.000004981 0.000008064 -0.000002483 0.000010756 -0.000001132 -0.000006847 -0.000010616 0.000014947 0.000006763 -0.000000547 0.000015021 0.000001120 -0.000001742 -0.000015052 -0.000006790 0.000006063 -0.000006448 -0.000009659 0.000004714 -0.000001537 0.000005542 -0.000004992 0.000003273 0.000003644 0.000001324 -0.000004963 0.000000639 0.000001804 0.000004700 0.000000882 -0.000000373 0.000000581 -0.000003458 -0.000000862 -0.000001406 -0.000008658 0.000000773 0.000003008 -0.000007017 0.000007149 0.000008651 0.000001921 -0.000002936 0.000000075 0.000009788 -0.000004422 0.000010854 0.000000635 263.57039999999984 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000255276 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H17ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.57039999999984 0 1 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16693.inp" -scrdir="/scratch/" chk=000255276-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255276 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 35 16 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000048 0.093524 0.029043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.981387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.6105073848 222 512 222 74 74 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 35 35 35 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 0 263.57039999999984 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.833580 0.000000 8.200899 5.517231 0.000000 7.308515 2.327662 5.663067 0.000000 5.204187 5.078902 6.511247 4.872805 0.000000 7.714339 5.549048 2.328928 6.075970 5.175134 0.000000 5.229775 3.646654 5.383979 2.713522 2.337247 4.909564 0.000000 3.234659 5.950692 6.922409 4.750898 2.345351 6.189078 2.351736 0.000000 6.624162 2.407150 4.970327 2.474360 2.808401 4.424085 1.466231 3.712537 0.000000 7.029245 2.964051 3.731010 3.541156 3.330547 2.923738 2.526278 4.501914 1.558470 0.000000 6.914138 3.608888 2.398839 3.655355 4.377492 2.480302 3.076153 4.923582 2.581492 1.539733 0.000000 7.516993 1.383868 5.250802 1.256254 4.227897 5.300412 2.411380 4.706778 1.529230 2.556129 3.071945 0.000000 4.484011 4.803470 6.172770 4.050170 1.273574 5.267645 1.393744 1.396751 2.473187 3.267804 3.986520 3.689066 0.000000 7.523058 4.847089 1.400508 5.154211 5.235097 1.251700 4.401829 5.934669 3.925887 2.539229 1.518821 4.527787 5.052036 0.000000 2.820130 7.249646 7.988360 6.185114 2.841251 6.990986 3.716197 1.461817 4.955914 5.614787 6.116692 6.072071 2.485572 6.942322 0.000000 1.904640 8.226455 7.950788 7.126523 3.811282 6.956900 4.619908 2.499603 5.860475 6.202084 6.443314 7.030745 3.497662 7.003633 1.529415 0.000000 9.893815 1.486387 6.265827 2.745189 6.477690 6.703808 4.843692 7.109626 3.786192 4.339464 4.679811 2.434108 6.085163 5.869337 8.463509 9.463428 0.000000 9.044936 6.872089 1.483940 7.145002 7.579698 2.731747 6.716111 8.068735 6.313714 4.952913 3.772701 6.690716 7.359646 2.440065 8.999884 8.779099 7.607743 0.000000 7.070932 2.638320 5.838965 3.190874 2.533956 4.967306 2.107664 3.961390 1.107712 2.155341 3.503042 2.157559 2.625587 4.686694 5.013734 6.070690 4.055320 7.104796 0.000000 6.642865 3.942716 4.080490 4.438696 2.762876 2.652423 2.756977 4.234104 2.161866 1.103185 2.178993 3.484532 3.006881 2.717648 5.123217 5.599150 5.371734 5.101797 2.444677 0.000000 8.118381 2.659221 3.969626 3.948358 4.071397 3.143605 3.450961 5.498425 2.175987 1.104494 2.186669 2.804767 4.193765 2.870226 6.575370 7.218704 3.990187 5.090987 2.435555 1.780861 0.000000 5.915962 4.191593 2.818759 3.599354 4.154714 3.022610 2.672768 4.198803 2.752110 2.175782 1.109284 3.312368 3.517973 2.132055 5.407697 5.633825 5.226239 4.152536 3.766300 2.571574 3.094432 0.000000 7.618193 3.203288 2.462728 3.255810 5.200022 3.279934 3.557154 5.600902 2.927649 2.212811 1.104965 2.833917 4.697027 2.143465 6.901327 7.309140 3.987146 3.926176 3.894150 3.113309 2.530123 1.773734 0.000000 5.148818 3.810305 5.595095 2.228418 3.253913 5.516582 1.024944 2.571478 2.126706 3.225223 3.416417 2.437558 2.124682 4.823736 4.029465 4.903419 4.761632 6.986597 2.880808 3.636604 4.119080 2.848865 3.659244 0.000000 2.916003 6.081978 6.852203 4.535237 3.254674 6.455249 2.541999 1.021505 4.005767 4.821078 4.967716 4.745681 2.112132 6.033597 2.137019 2.841755 7.102648 8.036069 4.462040 4.723299 5.858700 4.101881 5.519145 2.358551 0.000000 2.995495 7.824716 8.947585 6.604173 3.671207 8.050387 4.379818 2.120087 5.658315 6.501019 7.017413 6.623501 3.257660 7.938453 1.106185 2.168562 8.947345 10.007197 5.662493 6.094536 7.440581 6.283280 7.720434 4.528926 2.527801 0.000000 3.802396 7.180299 8.141246 6.456098 2.325917 6.865319 3.882342 2.068472 4.883871 5.475160 6.210691 6.139823 2.502254 6.970377 1.107007 2.151722 8.480279 9.111647 4.725373 4.853560 6.331487 5.666645 7.059686 4.425183 2.987705 1.793987 0.000000 2.436259 7.946178 7.115312 7.020578 3.623373 6.026427 4.452081 2.758944 5.557812 5.631788 5.787143 6.813132 3.415788 6.165082 2.199023 1.099268 9.234186 7.844931 5.836465 4.945288 6.640326 5.018709 6.726144 4.850189 3.139450 3.102639 2.548982 0.000000 2.433786 9.198111 8.913306 8.163211 4.530860 7.784130 5.626322 3.456333 6.820846 7.145599 7.456846 8.034468 4.415156 7.940150 2.195721 1.100273 10.460851 9.662340 6.927637 6.460987 8.124106 6.683228 8.356199 5.947033 3.851182 2.510292 2.530709 1.817476 0.000000 10.819299 2.059043 6.631920 3.807057 7.085194 6.980854 5.678036 7.968475 4.464069 4.803050 5.232830 3.306717 6.849957 6.245728 9.276552 10.278097 1.098263 7.865873 4.578285 5.792644 4.213296 5.935503 4.553182 5.718847 8.042266 9.797811 9.197597 9.997888 11.252076 0.000000 9.953955 2.131626 7.182092 2.756568 6.663687 7.577121 5.017584 7.128425 4.149700 5.014972 5.440546 2.740739 6.209503 6.742873 8.462755 9.573412 1.102492 8.569479 4.310815 5.994643 4.788165 5.836415 4.808460 4.821803 7.088632 8.817382 8.511288 9.469551 10.548619 1.816714 0.000000 9.848238 2.134304 5.797259 2.707993 6.914639 6.610737 5.038973 7.301974 4.129710 4.524227 4.490045 2.717093 6.378068 5.632123 8.716118 9.598411 1.102544 7.138744 4.647329 5.615749 4.286589 4.976809 3.609125 4.811157 7.162063 9.222267 8.847656 9.330460 10.640393 1.817861 1.799042 0.000000 9.616636 7.386084 2.059465 7.536854 8.470879 3.797191 7.397888 8.782426 7.027374 5.763916 4.456363 7.219206 8.141329 3.319230 9.770641 9.529520 7.946233 1.098897 7.886881 6.033911 5.893504 4.763284 4.387838 7.542838 8.644264 10.740409 9.965499 8.627852 10.438508 8.209690 8.905081 7.345514 0.000000 8.531019 7.488364 2.133909 7.605066 7.462626 2.721319 6.812049 7.866084 6.591177 5.237901 4.112893 7.160570 7.273357 2.730231 8.658227 8.268195 8.347901 1.103049 7.363120 5.179825 5.528386 4.288329 4.498235 7.123075 7.853588 9.687485 8.780153 7.282307 9.086515 8.671494 9.262481 7.924827 1.816795 0.000000 9.788822 6.938281 2.133614 7.555289 7.811996 2.712003 7.133655 8.592664 6.541562 5.076023 4.143035 6.948719 7.749627 2.735282 9.495852 9.343737 7.687949 1.102961 7.209423 5.183914 4.997846 4.738894 4.306408 7.511669 8.666266 10.530165 9.488150 8.386828 10.194078 7.799043 8.705920 7.312256 1.817020 1.796578 0.000000 C10H17ClN2O5 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 0 263.57039999999984 AuxInfo=1/0/N:18,17,10,11,16,15,9,14,12,13,1,8,7,6,4,5,3,2/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35ClOOO1O1O1NNCCCC3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s2s4s9;s5s7s8;s3s6s11;s8;s1s15;s2;s3;s9;s10;s10;s11;s11;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466376 0.1784414 0.1347807 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= 10731 NPrTT= 53729 LenC2= 9045 LenP2D= 28189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1335.41249646868 -1335.11924254617 0.293253922509 -1335.67562615088 -0.556383604709 -1335.69363069880 -0.018004547918 -1335.80596319675 -0.112332497949 -1335.82291884450 -0.016955647744 -1335.82743300033 -0.004514155830 -1335.82784046135 -0.000407461021 -1335.82786309843 -0.000022637080 -1335.82785407886 0.000009019570 -1335.82785340253 0.000000676330 -1335.82785440765 -0.000001005128 -1335.82785448672 -0.000000079069 -1335.82785455039 -0.000000063664 -1335.82785455528 -0.000000004898 -1335.82785455575 -0.000000000462 -1335.82785455576 -0.000000000015 -1335.82785455577 -0.000000000007 -1335.82785456 18 1.330550548393e+03 -6.044834855131e+03 1.927845944797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922953. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.11D+02 5.36D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.23D+01 2.45D+00. 105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.65D-01 6.11D-02. 105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.41D-04 1.26D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.87D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.44D-12 1.24D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.95D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.860 5.958 136.532 0.224 -0.272 137.700 234.087 7.727 183.818 -9.201 9.267 298.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2116.500S 2018-02-13T14:03:45.000+01:00 -100.69098 -18.82812 -18.80764 -18.78247 -18.76101 -18.72669 -14.02511 -14.02414 -10.04723 -10.02899 -10.02611 -9.96566 -9.96528 -9.96212 -9.95074 -9.94840 -9.91644 -9.90624 -9.16966 -6.99511 -6.98214 -6.98163 -1.03057 -1.00755 -0.95780 -0.95133 -0.92996 -0.85556 -0.84314 -0.76962 -0.73823 -0.70205 -0.67875 -0.66424 -0.63835 -0.58902 -0.56996 -0.54314 -0.52943 -0.51952 -0.50005 -0.47340 -0.46288 -0.44540 -0.43851 -0.43405 -0.43292 -0.41667 -0.41407 -0.40847 -0.40189 -0.39893 -0.39181 -0.38050 -0.37132 -0.36657 -0.36019 -0.34992 -0.34539 -0.33568 -0.32880 -0.32316 -0.31355 -0.30807 -0.30368 -0.27782 -0.26212 -0.25812 -0.25720 -0.25103 -0.22829 -0.21985 -0.21461 -0.21129 -0.06487 -0.04549 -0.03448 0.00530 0.02278 0.04077 0.04820 0.07243 0.09036 0.09792 0.09922 0.10153 0.10477 0.11436 0.12430 0.13279 0.14254 0.14679 0.15047 0.15365 0.15735 0.16259 0.16636 0.17086 0.17280 0.17521 0.18476 0.18661 0.18894 0.20934 0.21597 0.22339 0.22673 0.22982 0.23368 0.23987 0.24697 0.25128 0.26122 0.26928 0.27367 0.28308 0.29594 0.30679 0.30776 0.31629 0.32395 0.32552 0.33487 0.34141 0.35654 0.36460 0.38341 0.38417 0.38954 0.40157 0.41460 0.43534 0.44996 0.45677 0.46643 0.47758 0.48772 0.49866 0.50782 0.51211 0.54415 0.56429 0.57847 0.59377 0.60555 0.63317 0.65635 0.66441 0.67344 0.69345 0.70322 0.70531 0.71349 0.72471 0.73493 0.75779 0.75979 0.79827 0.81168 0.81973 0.82372 0.83049 0.83522 0.84123 0.85349 0.87218 0.87783 0.89218 0.90195 0.94653 0.94898 0.96010 0.97205 0.99163 1.02463 1.03190 1.04411 1.04563 1.05402 1.06565 1.07145 1.08406 1.10496 1.10874 1.11720 1.13276 1.15728 1.18172 1.24274 1.25346 1.25413 1.32811 1.41617 1.43066 1.50332 1.63808 1.67194 1.69369 1.71948 1.72209 5.89859 5.90889 5.92126 8.63640 22.35060 22.38449 22.44509 22.47859 22.49042 22.50394 22.58590 22.59608 22.62804 22.66597 31.47239 31.50993 41.49468 41.49901 41.52566 41.54302 41.55960 217.50695 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 Cl O O O O O N N 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 -0.086634 -0.251268 -0.270367 -0.252715 -0.313723 -0.234592 -0.452956 -0.395557 -0.150183 -0.390182 -0.498468 0.179529 0.297453 0.242305 -0.334103 -0.549449 -0.498526 -0.504362 0.304081 0.282969 0.236810 0.256046 0.249426 0.328131 0.300662 0.242347 0.267608 0.282166 0.265566 0.239888 0.246562 0.244556 0.233192 0.241714 0.242078 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 Cl O O O O O N N C C C C C C C C C C -0.086634 -0.251268 -0.270367 -0.252715 -0.313723 -0.234592 -0.124825 -0.094895 0.153898 0.129597 0.007003 0.179529 0.297453 0.242305 0.175852 -0.001718 0.232479 0.212622 0.00000 -9.38134467e-01 -4.16285093e-01 -7.75729953e-01 1.69860259e+02 5.95780146e+00 1.36531592e+02 2.24365714e-01 -2.72335247e-01 1.37700137e+02 -7.0121 -4.4984 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