Gaussian 09 GINC-KIMIK2025 CBGUSER 000295477 EM64L-G09RevD.01 22-Apr-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 295.62039999999985 0 1 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4574.inp" -scrdir="/scratch/" chk=000295477.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295477 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 16 16 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 2 2 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 15 16 17 16 11 12 18 18 19 30 19 20 19 21 20 21 20 31 32 21 33 34 11 13 15 14 18 22 23 16 24 17 25 26 27 28 17 29 1.7273 1.4 1.4337 1.1982 1.4341 1.412 1.0303 1.3869 1.3891 1.3663 1.3966 1.3872 1.3853 1.3753 1.0081 1.0076 1.3712 1.0073 1.01 1.4164 1.3999 1.4859 1.3971 1.5371 1.1039 1.111 1.3983 1.0906 1.3985 1.0874 1.1003 1.1105 1.0954 1.3949 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 18 19 19 19 20 20 20 31 21 21 33 11 11 13 2 2 10 2 2 2 18 18 22 10 10 16 11 11 17 10 10 10 26 26 27 1 1 13 14 14 16 3 3 4 4 4 5 5 5 7 6 6 7 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 19 30 30 20 21 21 31 32 32 33 34 34 13 15 15 10 14 14 18 22 23 22 23 23 16 24 24 17 25 25 26 27 28 27 28 28 13 17 17 16 29 29 4 12 12 5 6 6 7 8 8 7 9 9 116.5249 126.4461 119.7785 113.7753 115.0744 115.1674 114.7983 120.0183 120.0863 118.8635 120.4613 119.9994 119.2551 117.5514 120.4097 122.0384 115.4428 121.6451 122.6639 109.1944 111.7622 101.7232 112.362 111.1454 110.1721 119.5294 120.2172 120.2509 119.0243 120.7231 120.2471 111.312 110.1698 113.3994 106.09 108.0286 107.5055 118.6324 118.7603 122.6073 118.6187 120.562 120.8188 124.0525 125.5842 110.3606 113.7818 120.9619 125.2562 124.819 117.5795 117.5923 124.8736 116.9002 118.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 19 19 30 30 18 18 30 30 20 20 19 19 21 21 19 19 21 21 20 20 31 31 32 32 33 33 34 34 13 13 15 15 11 11 15 15 11 11 11 13 13 13 2 2 10 10 2 2 22 22 23 23 10 10 24 24 11 11 25 25 1 1 13 13 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 11 11 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 19 19 21 21 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 10 14 18 22 23 3 12 3 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 5 7 6 7 6 7 2 14 2 14 16 24 16 24 26 27 28 26 27 28 17 25 17 25 3 4 3 4 3 4 1 17 1 17 16 29 16 29 14 29 14 29 -130.8712 54.708 82.845 -42.0965 -159.6163 -0.0877 -179.516 179.9731 0.5448 179.8215 -0.1442 -0.2362 179.7981 179.3796 -0.6564 1.241 -177.6278 179.7677 -0.1938 0.5967 -178.6907 -0.8919 177.9768 -0.0899 179.1889 -174.6423 6.4055 -6.3901 174.6577 -176.9847 3.6788 -3.1528 177.5107 -173.5916 0.7663 6.6588 -178.9832 -0.7522 179.822 178.993 -0.4328 -66.6878 50.7142 171.2528 113.5741 -129.0239 -8.4852 173.7603 -5.3902 -0.2538 -179.4043 -0.3764 179.0411 124.2149 -56.3675 -111.804 67.6136 -179.6474 0.2624 -0.2218 179.688 -0.2662 -179.9996 178.8884 -0.845 -179.8252 -0.0925 0.2651 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9941 LenP2D= 31367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00168 0.00359 0.00513 0.01215 0.01305 0.01432 0.01553 0.01752 0.01853 0.01863 0.01975 0.02007 0.02030 0.02051 0.02071 0.02091 0.02100 0.02121 0.02133 0.02166 0.02293 0.02504 0.03547 0.04401 0.04595 0.05144 0.06251 0.07203 0.07246 0.07401 0.10675 0.13691 0.13958 0.15591 0.15691 0.15864 0.15987 0.16001 0.16003 0.16009 0.16021 0.16070 0.16138 0.17935 0.21261 0.22367 0.22782 0.23146 0.24256 0.24274 0.24827 0.24932 0.25010 0.25025 0.25111 0.25521 0.25832 0.27172 0.28272 0.28581 0.29349 0.32414 0.32526 0.32704 0.33661 0.33871 0.34185 0.34540 0.34780 0.34904 0.35439 0.38809 0.40981 0.41914 0.42643 0.42840 0.43137 0.43862 0.44610 0.45143 0.45830 0.45989 0.46130 0.46220 0.46343 0.46422 0.47163 0.47736 0.47958 0.48700 0.50283 0.50828 0.52773 0.58088 0.95721 RFO step: Lambda=-6.22141693D-07. 1 2 3 0.00191669 0.00000254 0.00000000 0.00000133 0.00000065 0.00000065 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 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 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 3.45584 2.66950 2.73172 2.35932 2.66248 2.66067 1.93855 2.59389 2.60121 2.55442 2.61330 2.59341 2.58930 2.58784 1.92133 1.92080 2.58260 1.92111 1.92298 2.69355 2.66919 2.86022 2.66925 2.94369 2.10049 2.08747 2.66355 2.06792 2.67255 2.06709 2.08918 2.08822 2.08424 2.65204 2.06636 2.07185 2.27627 2.06356 1.94301 1.98665 1.98310 1.99332 2.07826 2.08234 2.12258 2.08703 2.06934 2.12681 2.05917 2.09925 2.12475 1.99431 2.16984 2.11887 1.97034 1.94483 1.82615 1.92845 1.89813 1.89114 2.09880 2.08739 2.09700 2.09296 2.12277 2.06711 1.93961 1.93236 1.93895 1.85623 1.89607 1.89813 2.07609 2.08142 2.12566 2.07085 2.10286 2.10944 2.20708 2.15124 1.92462 1.96407 2.10339 2.21572 2.19013 2.04505 2.04801 2.19746 2.02644 2.05929 3.13060 0.00874 1.31296 -0.86919 -2.90908 0.04280 -3.07587 -3.12993 0.03459 3.10999 -0.03419 -0.00215 3.13685 3.13934 0.00053 -0.00004 3.13985 -3.13956 -0.00096 0.00098 3.14082 0.00007 -3.13982 -0.00058 -3.14039 3.14051 -0.00265 0.00134 3.14137 -3.14142 -0.00143 0.00059 3.14057 -3.11243 0.01007 0.03586 -3.12483 -0.00136 -3.14106 3.13343 -0.00627 -1.04807 1.01078 3.12179 2.10048 -2.12385 -0.01285 3.11026 -0.06023 -0.01025 3.10244 0.13073 -3.03292 2.32175 -0.84190 -1.88781 1.23173 3.14133 -0.00731 -0.00216 3.13239 0.00152 3.13372 -3.11209 0.02011 -3.14146 0.00957 0.00720 -3.12496 -0.00004 0.00018 0.00018 -0.00001 -0.00013 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00013 0.00003 -0.00001 0.00000 -0.00014 -0.00011 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00030 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00008 0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00034 0.00001 -0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00004 0.00005 0.00005 0.00002 0.00003 0.00002 -0.00008 0.00002 0.00000 0.00012 -0.00018 -0.00007 0.00000 0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00011 -0.00011 0.00004 0.00008 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00019 0.00013 0.00006 0.00012 -0.00018 0.00013 0.00015 -0.00022 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00000 0.00006 0.00002 -0.00008 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00004 0.00002 0.00002 -0.00008 0.00006 0.00008 -0.00012 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00147 -0.00127 -0.00016 -0.00030 -0.00028 0.00103 0.00109 0.00075 0.00081 -0.00068 -0.00062 -0.00041 -0.00036 0.00018 0.00012 -0.00032 0.00033 0.00022 0.00028 -0.00056 0.00021 0.00008 -0.00057 0.00040 -0.00039 -0.00023 0.00036 -0.00023 0.00036 -0.00035 0.00036 -0.00031 0.00039 0.00016 -0.00004 0.00017 -0.00003 0.00010 0.00003 0.00009 0.00002 -0.00242 -0.00239 -0.00235 -0.00241 -0.00238 -0.00234 -0.00022 0.00001 0.00001 0.00024 0.00316 0.00311 0.00313 0.00307 0.00308 0.00302 -0.00024 -0.00014 -0.00017 -0.00007 -0.00004 0.00018 -0.00026 -0.00004 0.00021 -0.00001 0.00011 -0.00012 -0.00008 0.00027 0.00012 0.00001 -0.00021 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00007 -0.00005 0.00004 -0.00014 -0.00010 -0.00009 -0.00015 -0.00007 -0.00005 -0.00017 0.00014 -0.00002 -0.00019 -0.00026 -0.00029 0.00017 -0.00011 -0.00008 0.00004 -0.00004 -0.00011 0.00001 -0.00005 -0.00010 -0.00009 0.00036 0.00001 0.00002 -0.00001 0.00004 -0.00012 -0.00011 -0.00002 0.00003 -0.00001 -0.00010 0.00010 -0.00001 -0.00007 0.00007 0.00000 0.00009 -0.00024 0.00015 -0.00011 -0.00003 -0.00016 0.00047 -0.00020 -0.00001 -0.00010 0.00012 -0.00002 -0.00003 0.00009 -0.00007 0.00015 -0.00036 0.00012 0.00007 0.00012 -0.00010 -0.00010 -0.00005 0.00015 -0.00010 0.00006 0.00004 0.00001 -0.00041 0.00040 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00008 -0.00009 0.00073 0.00043 -0.00113 -0.00165 -0.00153 0.00040 0.00029 0.00150 0.00139 0.00166 0.00255 0.00062 0.00151 0.00095 0.00000 -0.00073 -0.00021 -0.00022 0.00080 -0.00103 -0.00031 0.00053 0.00001 0.00042 -0.00031 0.00054 0.00102 -0.00093 -0.00045 0.00027 0.00093 -0.00133 -0.00068 -0.00005 0.00024 0.00027 0.00055 -0.00005 -0.00026 -0.00038 -0.00058 0.00344 0.00339 0.00310 0.00377 0.00373 0.00344 0.00015 -0.00012 -0.00017 -0.00044 -0.00196 -0.00186 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0.00021 0.00115 0.00113 0.00012 -0.00105 0.00012 0.00000 0.00108 -0.00159 -0.00011 0.00062 -0.00055 0.00082 -0.00069 0.00031 0.00138 -0.00116 -0.00009 -0.00008 0.00129 -0.00165 -0.00028 0.00011 0.00020 0.00044 0.00053 0.00005 -0.00023 -0.00029 -0.00056 0.00103 0.00100 0.00075 0.00137 0.00134 0.00109 -0.00007 -0.00011 -0.00016 -0.00020 0.00120 0.00125 0.00141 0.00146 0.00151 0.00156 -0.00052 -0.00034 -0.00024 -0.00006 -0.00012 0.00031 -0.00008 0.00035 0.00055 0.00012 0.00037 -0.00006 3.45570 2.66973 2.73217 2.35934 2.66219 2.66070 1.93855 2.59390 2.60122 2.55440 2.61323 2.59338 2.58935 2.58774 1.92128 1.92075 2.58247 1.92107 1.92294 2.69330 2.66934 2.86020 2.66917 2.94325 2.10013 2.08764 2.66349 2.06783 2.67258 2.06703 2.08905 2.08824 2.08419 2.65198 2.06626 2.07232 2.27616 2.06362 1.94308 1.98666 1.98296 1.99320 2.07825 2.08238 2.12255 2.08694 2.06945 2.12679 2.05906 2.09934 2.12476 1.99421 2.16973 2.11908 1.97035 1.94462 1.82612 1.92907 1.89771 1.89112 2.09869 2.08750 2.09699 2.09292 2.12282 2.06710 1.93976 1.93199 1.93913 1.85633 1.89611 1.89803 2.07598 2.08133 2.12586 2.07070 2.10296 2.10949 2.20711 2.15075 1.92508 1.96410 2.10332 2.21577 2.19013 2.04503 2.04803 2.19765 2.02634 2.05919 3.12986 0.00791 1.31167 -0.87114 -2.91090 0.04423 -3.07448 -3.12768 0.03680 3.11098 -0.03226 -0.00194 3.13800 3.14047 0.00065 -0.00109 3.13997 -3.13956 0.00012 -0.00062 3.14072 0.00068 -3.14038 0.00025 -3.14108 3.14082 -0.00127 0.00018 3.14128 -3.14150 -0.00014 -0.00106 3.14029 -3.11231 0.01027 0.03631 -3.12430 -0.00132 -3.14129 3.13314 -0.00684 -1.04705 1.01178 3.12254 2.10184 -2.12251 -0.01175 3.11019 -0.06034 -0.01042 3.10224 0.13193 -3.03167 2.32316 -0.84044 -1.88631 1.23328 3.14081 -0.00764 -0.00241 3.13233 0.00140 3.13403 -3.11217 0.02046 -3.14090 0.00969 0.00757 -3.12502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000045 0.008027 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.607173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 15 16 17 16 11 12 18 18 19 30 19 20 19 21 20 21 20 31 32 21 33 34 11 13 15 14 18 22 23 16 24 17 25 26 27 28 17 29 1.8288 1.4126 1.4456 1.2485 1.4089 1.408 1.0258 1.3726 1.3765 1.3517 1.3829 1.3724 1.3702 1.3694 1.0167 1.0164 1.3667 1.0166 1.0176 1.4254 1.4125 1.5136 1.4125 1.5577 1.1115 1.1046 1.4095 1.0943 1.4143 1.0939 1.1055 1.105 1.1029 1.4034 1.0935 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 18 18 19 19 19 20 20 20 31 21 21 33 11 11 13 2 2 10 2 2 2 18 18 22 10 10 16 11 11 17 10 10 10 26 26 27 1 1 13 14 14 16 3 3 4 4 4 5 5 5 7 6 6 7 2 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 19 30 30 20 21 21 31 32 32 33 34 34 13 15 15 10 14 14 18 22 23 22 23 23 16 24 24 17 25 25 26 27 28 27 28 28 13 17 17 16 29 29 4 12 12 5 6 6 7 8 8 7 9 9 118.7081 130.4205 118.2334 111.3261 113.8264 113.6231 114.2087 119.0755 119.3095 121.6149 119.5782 118.5645 121.8574 117.9816 120.278 121.7392 114.2653 124.3226 121.4022 112.892 111.4308 104.6308 110.492 108.7548 108.3541 120.2522 119.5985 120.1492 119.9179 121.6256 118.4365 111.1316 110.7159 111.0937 106.3543 108.6369 108.7549 118.9511 119.2564 121.7913 118.651 120.4849 120.8619 126.4565 123.2571 110.2728 112.5329 120.5155 126.9514 125.485 117.1725 117.3424 125.9053 116.1062 117.9885 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 19 19 30 30 18 18 30 30 20 20 19 19 21 21 19 19 21 21 20 20 31 31 32 32 33 33 34 34 13 13 15 15 11 11 15 15 11 11 11 13 13 13 2 2 10 10 2 2 22 22 23 23 10 10 24 24 11 11 25 25 1 1 13 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 11 11 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 19 19 21 21 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 10 14 18 22 23 3 12 3 12 5 6 5 6 4 6 7 8 4 5 7 9 5 8 6 9 5 7 5 7 6 7 6 7 2 14 2 14 16 24 16 24 26 27 28 26 27 28 17 25 17 25 3 4 3 4 3 4 1 17 1 17 16 29 16 29 14 29 14 179.37 0.5008 75.2269 -49.8008 -166.6782 2.452 -176.2342 -179.3318 1.982 178.1896 -1.9587 -0.1234 179.7283 179.8706 0.0305 -0.0021 179.9002 -179.8835 -0.0549 0.0561 179.9558 0.0037 -179.8985 -0.033 -179.931 179.9379 -0.1516 0.0769 179.9874 -179.9902 -0.0821 0.0336 179.9417 -178.3289 0.5769 2.0549 -179.0393 -0.0781 -179.9698 179.5321 -0.3595 -60.0501 57.9136 178.8653 120.3485 -121.6878 -0.7361 178.2048 -3.4509 -0.5873 177.757 7.4903 -173.7733 133.0262 -48.2374 -108.1636 70.5728 179.985 -0.4186 -0.1239 179.4724 0.0873 179.5491 -178.3094 1.1523 -179.9922 0.5481 0.4126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 295.62039999999985 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.865707 0.000000 6.838553 2.732153 0.000000 8.188992 3.683482 2.327385 0.000000 10.122541 6.027196 4.300011 2.344475 0.000000 8.995498 5.321477 2.797149 2.417763 2.444996 0.000000 11.137997 7.623080 5.244049 4.181541 2.460576 2.466151 0.000000 12.189979 8.391028 6.537402 4.708290 2.364293 4.142754 2.362828 0.000000 10.385112 7.407032 4.697917 4.774025 4.134822 2.358680 2.365546 4.726156 0.000000 3.997257 2.381207 3.420464 5.199099 7.420144 6.099940 8.520825 9.706990 7.740177 0.000000 4.471837 1.400004 3.195446 4.397632 6.681633 5.804403 8.134564 9.006612 7.754000 1.416436 0.000000 6.719745 1.433679 2.437559 2.439867 4.741082 4.465824 6.569470 7.091722 6.733117 3.527721 2.410017 0.000000 2.693237 3.655344 4.556605 6.286900 8.409885 7.045973 9.401460 10.626705 8.520237 1.399882 2.408374 4.720108 0.000000 3.987990 2.442221 4.193255 4.893935 7.040653 6.497803 8.659802 9.287442 8.510985 2.468683 1.397134 2.998049 2.818786 0.000000 5.215180 2.774017 3.170641 5.296606 7.450796 5.838405 8.302251 9.707048 7.264212 1.485895 2.518901 3.896372 2.524770 3.818543 0.000000 1.727275 4.139280 5.282638 6.624261 8.682243 7.611380 9.846260 10.852541 9.201876 2.417548 2.744564 5.021283 1.398321 2.402222 3.796102 0.000000 2.692200 3.702835 5.157908 6.037409 8.075551 7.386668 9.521044 10.242284 9.215701 2.840315 2.409140 4.345507 2.450187 1.398546 4.325725 1.394944 0.000000 7.104414 2.422182 1.198229 1.434078 3.720221 2.966906 5.203404 6.068801 5.200078 3.823475 3.130280 1.537052 4.992297 3.890578 3.877482 5.478968 5.044003 0.000000 9.046277 4.947312 2.947314 1.411981 1.386903 1.366323 2.771536 3.599271 3.577378 6.167890 5.563001 3.810906 7.181027 6.088397 6.114829 7.578417 7.110025 2.540888 0.000000 11.076348 7.259363 5.231901 3.602864 1.389096 2.767984 1.387199 1.375268 3.595730 8.463133 7.855512 6.039518 9.397669 8.249070 8.396941 9.715036 9.201679 4.874700 2.342221 0.000000 10.118472 6.717274 4.149782 3.652758 2.763935 1.396573 1.385313 3.594159 1.371188 7.395776 7.167301 5.840978 8.267520 7.822933 7.078969 8.828063 8.643870 4.358013 2.332426 2.335687 0.000000 6.501308 2.108924 3.186817 2.713173 4.817026 4.896047 6.814380 7.088494 7.199681 3.917667 2.608877 1.103897 4.891589 2.636628 4.614087 4.880888 3.952984 2.207305 4.079804 6.151322 6.218427 0.000000 7.653552 1.984198 3.117220 2.785336 4.909654 4.902103 6.858603 7.203116 7.175857 4.324950 3.244492 1.111005 5.590333 3.847701 4.493811 5.939181 5.236877 2.197476 4.133815 6.232647 6.229348 1.816252 0.000000 2.834179 4.539951 5.139599 7.069477 9.130351 7.548127 9.902154 11.301344 8.783083 2.164693 3.407748 5.640775 1.090627 3.909194 2.755345 2.163647 3.430686 5.755489 7.849984 10.031370 8.694508 5.903062 6.485026 0.000000 4.852881 2.701271 4.538644 4.712268 6.761686 6.607533 8.612599 8.962648 8.758837 3.450721 2.164857 2.840934 3.906012 1.087358 4.683499 3.393676 2.161099 3.949777 5.980663 8.035459 7.922789 2.153881 3.554481 4.996460 0.000000 5.849301 2.800253 3.732989 5.695257 7.905242 6.433826 8.885658 10.195569 7.934432 2.146368 2.885523 4.053176 3.215643 4.204009 1.100280 4.414014 4.835866 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3.529878 6.922329 5.608157 3.820812 7.803407 5.313943 7.588319 7.585068 6.439747 2.557320 0.000000 11.081591 7.269801 5.329040 3.555858 1.376503 2.747107 1.372374 1.369424 3.559681 9.185013 7.839005 5.973283 10.008791 7.398769 9.881350 9.659389 8.419270 4.843792 2.303347 0.000000 10.272710 6.856661 4.296276 3.608173 2.736323 1.382901 1.370199 3.556953 1.366654 8.464035 7.284334 5.860360 9.208580 6.923490 9.123206 8.919932 7.834458 4.381571 2.288614 2.302832 0.000000 6.767124 2.121158 3.253061 2.631945 4.629758 4.888619 6.700730 6.864968 7.192984 4.053020 2.711630 1.111529 5.044237 2.743819 4.767668 5.044204 4.089409 2.207787 4.006975 5.974629 6.168861 0.000000 7.881607 2.028932 3.100364 2.772432 4.805464 4.882342 6.768629 7.048687 7.141378 4.402404 3.321119 1.104640 5.684905 3.959722 4.563955 6.064721 5.363143 2.180198 4.100362 6.114249 6.173898 1.796940 0.000000 2.918545 4.554079 6.126707 7.731326 9.938886 8.881765 11.223327 12.213963 10.524800 2.172426 3.429087 5.852144 1.094298 3.918610 2.769614 2.175659 3.443449 6.459725 8.824436 11.049741 10.167286 6.061215 6.569806 0.000000 4.957756 2.793238 3.186025 3.426645 5.295616 4.918593 6.866389 7.448904 6.924772 3.472511 2.193641 2.617801 3.917778 1.093856 4.741135 3.407628 2.161004 2.785780 4.453038 6.430887 6.143936 2.238581 3.700558 5.011856 0.000000 6.029744 2.735837 5.209244 6.427337 8.717593 8.062657 10.365404 11.049988 10.041255 2.172464 2.869182 4.084600 3.287551 4.211071 1.105545 4.490942 4.882887 5.179359 7.721686 9.971327 9.440012 4.568305 4.231962 3.537667 4.988292 0.000000 6.031076 2.731742 4.297427 6.048920 8.333015 7.222564 9.629982 10.658187 8.958520 2.166854 2.848260 4.077545 3.290120 4.185499 1.105037 4.486318 4.865230 4.670194 7.164889 9.458313 8.555483 4.851449 4.337269 3.550106 4.946322 1.769554 0.000000 5.274697 3.861381 5.782858 7.446510 9.756589 8.728793 11.137489 12.097618 10.472604 2.170005 3.466906 5.306219 2.659161 4.643774 1.102932 4.064787 4.890389 6.086914 8.624373 10.923512 10.072121 5.824519 5.661574 2.411262 5.617339 1.793883 1.794797 0.000000 2.932591 4.673043 5.127215 5.784964 7.414235 6.789908 8.636529 9.362389 8.394027 3.953995 3.441151 4.986445 3.448505 2.182851 5.467349 2.177058 1.093469 5.114578 6.585170 8.373054 7.859415 4.608144 6.061783 4.344781 2.490009 5.958560 5.935761 5.963643 0.000000 8.554677 3.922681 3.254094 1.025834 2.328084 3.253141 4.567844 4.561599 5.534507 6.048435 4.664339 2.497284 7.035162 4.484443 6.683711 6.903909 5.766774 2.098776 2.021199 3.699164 4.308907 2.364005 2.652365 8.076625 3.619636 6.575891 6.463522 7.771038 6.031907 0.000000 12.931000 9.277295 7.390475 5.561653 3.267447 4.698970 2.515653 1.016724 4.785618 11.211817 9.846027 7.937450 12.006240 9.334341 11.924596 11.582408 10.294254 6.889154 4.364811 2.064529 3.870450 7.842309 8.006701 13.059664 8.321240 11.976797 11.511071 12.973897 10.140294 5.541839 0.000000 12.246234 8.322318 6.901696 4.732829 2.518428 4.694917 3.266391 1.016442 5.580737 10.362189 8.957756 6.908553 11.210964 8.479917 11.062187 10.823055 9.518131 6.138459 3.874506 2.066702 4.366328 6.669020 6.900614 12.282475 7.442680 10.983490 10.752580 12.141129 9.413420 4.416188 1.774924 0.000000 11.483494 8.605585 5.860811 5.626558 4.698421 3.264217 2.532535 4.799745 1.016609 9.981928 8.929047 7.757183 10.614671 8.552445 10.615623 10.296704 9.299558 6.222882 4.350116 3.888007 2.067084 8.134924 8.092310 11.499967 7.860506 11.056720 9.962710 11.477906 9.258611 6.371270 4.681626 5.770943 0.000000 10.053907 7.239827 4.422237 4.809295 4.665680 2.486229 3.264457 5.573500 1.017596 8.438977 7.499924 6.595843 9.060463 7.236318 9.026649 8.840469 7.967994 5.040555 3.823189 4.358451 2.057466 7.108736 7.011503 9.893437 6.695370 9.545963 8.343807 9.838219 8.049367 5.724647 5.752951 6.417540 1.777927 0.000000 0.5566617 0.0978359 0.0925965 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= 222 222 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9800 LenP2D= 30853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1402.41834396417 -1402.34209556415 0.076248400022 -1402.70739387173 -0.365298307579 -1402.72506714605 -0.017673274315 -1402.83593111488 -0.110863968833 -1402.84075970598 -0.004828591102 -1402.84194095354 -0.001181247562 -1402.84208235857 -0.000141405026 -1402.84209290305 -0.000010544485 -1402.84201524846 0.000077654592 -1402.84201551211 -0.000000263652 -1402.84201547149 0.000000040620 -1402.84201568758 -0.000000216090 -1402.84201569656 -0.000000008972 -1402.84201569719 -0.000000000638 -1402.84201569731 -0.000000000113 -1402.84201569735 -0.000000000041 -1402.84201570 17 1.397782681548e+03 -6.637875006225e+03 2.165800744683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00196822e+00 -9.28118461e-01 -3.95425529e-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 17 8 8 7 7 7 7 7 7 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 0.032054272 0.001060089 0.034767321 0.004304966 0.002649205 -0.007038379 0.014430842 0.067514766 0.026399734 0.000204335 0.006349939 0.003361586 -0.000188018 0.002449902 0.001875199 -0.004084712 -0.000930791 0.001097605 0.005270004 -0.001016249 -0.001839903 0.005954259 0.007137406 -0.002334230 0.003021452 -0.007436362 -0.002632524 0.001300195 -0.003156893 0.000914989 0.003147512 0.009175887 -0.000651670 0.002858453 0.002233520 -0.017638118 -0.000007323 0.002276794 0.000786522 -0.001426222 -0.002436359 -0.000564585 -0.013468908 0.010579286 -0.007489940 -0.014975330 -0.000219680 -0.016518025 -0.000104509 -0.007942078 0.001637725 -0.031057952 -0.074898693 -0.022936277 -0.018716762 0.000590414 0.006090162 0.012355390 0.009709610 0.001963267 0.001643589 -0.016397112 -0.009788281 -0.004213773 -0.002827467 0.000962426 -0.007253265 -0.004986387 0.005576008 0.000652025 0.002013811 0.000993979 -0.000313869 -0.004984585 -0.002145709 0.001045867 0.000690169 -0.003834581 0.004603052 -0.001023939 -0.000400892 0.004709030 0.002480493 0.003984650 0.001739644 -0.002178472 0.001681494 -0.000979360 0.004672268 0.002588728 -0.005674088 0.005244293 0.005274038 0.004932236 -0.007074714 -0.004169293 -0.009363822 -0.000994529 0.002383803 0.007600791 0.001676455 -0.002356832 0.074898693 0.013338867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1402.86018361971 -1402.86028587108 -0.000102251372 -1402.86028499035 0.000000880735 -1402.86053401325 -0.000249022897 -1402.86053414377 -0.000000130524 -1402.86053447888 -0.000000335112 -1402.86053497718 -0.000000498301 -1402.86053504465 -0.000000067471 -1402.86053504512 -0.000000000465 -1402.86053504549 -0.000000000367 -1402.86053504552 -0.000000000033 -1402.86053504554 -0.000000000024 -1402.86053505 12 1.397307516422e+03 -6.591825387241e+03 2.142882802283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -100.692091 -18.802822 -18.756506 -14.057231 -14.030780 -14.028056 -14.005520 -14.002326 -14.001002 -10.024696 -10.022933 -10.022118 -10.020060 -9.980242 -9.967209 -9.955494 -9.920874 -9.915111 -9.914560 -9.911657 -9.887604 -9.171114 -6.996833 -6.983099 -6.982916 -0.988037 -0.969287 -0.956932 -0.893690 -0.886108 -0.837284 -0.805165 -0.801531 -0.797809 -0.757263 -0.708770 -0.697830 -0.660286 -0.629989 -0.617647 -0.615102 -0.571319 -0.555977 -0.543824 -0.523017 -0.516345 -0.498447 -0.485105 -0.468821 -0.453866 -0.445374 -0.435053 -0.434519 -0.429840 -0.420393 -0.418026 -0.393683 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0.637343 0.645513 0.659840 0.670914 0.693996 0.698903 0.704134 0.712379 0.731969 0.748563 0.767411 0.781533 0.788240 0.805872 0.814820 0.819231 0.843147 0.859050 0.870227 0.877764 0.887651 0.897156 0.912280 0.920643 0.922748 0.938265 0.959370 0.968963 0.981464 0.995241 1.011677 1.024441 1.063062 1.067537 1.090710 1.096893 1.100506 1.122624 1.168248 1.200774 1.216101 1.228192 1.259100 1.292890 1.306121 1.335995 1.348945 1.376556 1.414897 1.434016 1.460793 1.472390 1.697839 1.821380 5.886072 5.918263 5.920701 8.818523 22.276570 22.375094 22.416729 22.440970 22.447608 22.514885 22.553435 22.578082 22.641109 22.654328 22.701977 22.784985 31.436938 31.446944 31.454501 31.502624 31.526857 31.544696 41.538635 41.567042 217.720260 137.016910 29.115865 29.116618 22.044097 22.045779 22.045643 22.045684 22.045862 22.045039 15.957736 15.957495 15.958154 15.957958 15.956902 15.955996 15.956456 15.955163 15.954936 15.954521 15.954201 15.955970 21.398086 20.479142 20.497574 20.497413 2.439041 2.276397 2.162515 2.066265 1.955867 2.021761 2.104762 1.852749 2.133330 2.295957 1.728817 1.672255 1.997473 1.692798 1.769107 1.782499 1.703930 1.478949 1.535574 1.746722 1.623510 1.475526 1.484328 1.458432 1.295183 1.750934 1.799343 1.779270 1.258941 1.710092 1.325415 1.398318 1.353752 1.355068 1.407530 2.012533 1.454083 1.366754 1.182877 1.673843 1.597052 1.961675 1.539468 1.786244 2.078466 2.087588 2.376953 1.922948 2.062375 1.829714 1.493215 1.580757 1.796025 2.191870 1.897709 2.025155 1.988897 1.432044 1.689434 2.167543 2.640600 1.900089 1.490595 1.510370 1.374206 2.335307 1.413172 1.734338 1.521330 1.323887 1.731060 1.186660 1.235267 1.830610 1.862993 1.326914 1.523850 1.795842 1.976700 1.467988 1.593383 1.611699 1.135402 1.803414 1.663666 1.432459 1.534364 1.176876 1.388634 1.515680 1.687219 1.846741 1.154452 1.647542 1.708377 1.491175 1.683881 1.432368 2.104525 1.396574 2.090954 1.684537 2.176909 1.427692 1.585736 1.768671 1.462086 1.674771 1.898571 2.101897 2.437874 2.335998 1.907330 2.304705 1.615641 1.779016 2.267044 1.892083 2.463473 2.045446 2.330912 2.065521 2.317320 2.367187 2.073976 3.353050 2.815858 2.597265 2.564422 1.933628 2.075595 2.228480 3.563691 2.274107 2.076828 2.075689 2.588326 2.495724 2.200932 2.159543 2.287892 2.291750 3.149367 2.478787 2.241644 3.086919 2.402926 2.331194 2.424069 2.514443 2.554672 2.716698 2.814326 2.826725 2.701662 2.667013 2.842674 2.627396 2.747892 2.615840 2.771979 2.856325 3.025288 3.106575 3.136255 2.775792 2.698888 2.812532 2.828342 3.017264 3.016085 2.756036 2.838416 2.710568 2.571492 2.671300 2.739435 3.244164 2.969900 2.727883 3.003993 2.690651 3.446617 2.937742 2.857580 3.570806 3.700169 3.118809 3.860113 3.152041 3.813733 3.992963 5.144980 5.399724 16.519668 16.515809 16.580541 34.860327 57.408496 57.398171 57.402104 57.398051 57.399903 57.407541 57.386023 57.407036 57.394820 57.398228 57.394389 57.384537 80.071034 80.073699 80.073953 80.076750 80.071014 80.070890 105.844322 105.841409 561.920381 1.397307516422D+03 PT13802.400S 2018-04-22T18:40:28.000+02:00 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 Cl O O N N N N N N 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 -0.026892 -0.268373 -0.131780 -0.416909 -0.172735 -0.078622 -0.134198 -0.579700 -0.578213 0.388214 0.255935 -0.465578 -0.383537 -0.362407 -0.835425 -0.150400 -0.221314 0.232111 0.128185 0.063797 0.077669 0.224357 0.262900 0.263494 0.232477 0.235593 0.301082 0.212517 0.252335 0.334102 0.333185 0.331182 0.333155 0.343791 0.00000 -14.02806 -14.00552 -14.00233 -14.00100 -10.02470 -10.02293 -10.02212 -10.02006 -9.98024 -9.96721 -9.95549 -9.92087 -9.91511 -9.91456 -9.91166 -9.88760 -9.17111 -6.99683 -6.98310 -6.98292 -0.98804 -0.96929 -0.95693 -0.89369 -0.88611 -0.83728 -0.80516 -0.80153 -0.79781 -0.75726 -0.70877 -0.69783 -0.66029 -0.62999 -0.61765 -0.61510 -0.57132 -0.55598 -0.54382 -0.52302 -0.51634 -0.49845 -0.48511 -0.46882 -0.45387 -0.44537 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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 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 -100.69209 -18.80282 -18.75651 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97450 1.01049 1.08607 0.92902 1.79388 1.80273 1.79103 0.22818 0.22770 0.22842 0.80840 0.91885 0.77201 0.80629 0.97972 0.75120 1.13231 0.85936 0.94360 0.90676 1.04449 1.23847 1.15319 0.22785 0.39851 0.34403 1.13256 0.85909 0.98292 0.85575 1.27812 1.03192 1.05570 0.40688 0.23673 0.31876 1.15917 0.83109 0.82898 0.72569 0.99037 1.03720 1.09357 0.14635 0.22125 0.36192 1.15967 0.83043 0.87751 0.73048 0.91846 1.03168 1.00614 0.01899 0.26630 0.33239 1.15969 0.83036 0.88518 0.72803 0.99560 1.03045 0.92595 0.11413 0.21952 0.17525 1.15966 0.83046 0.88000 0.71519 1.08172 0.91015 0.96727 0.29661 0.03386 0.24821 1.15906 0.83135 0.82392 0.71992 1.00651 1.02790 1.12231 0.22583 0.27082 0.39873 1.15907 0.83134 0.82514 0.72074 1.02715 1.02566 1.10264 0.22921 0.27152 0.39011 1.17438 0.81397 0.75612 0.39648 0.87212 0.83248 0.88132 -0.10231 0.06278 -0.02647 1.17444 0.81390 0.77364 0.33102 0.84633 0.88452 0.80427 -0.04489 0.09187 0.06135 1.17434 0.81410 0.73914 0.67668 0.76497 0.89329 0.95472 0.08915 0.14686 0.21995 1.17437 0.81402 0.75135 0.53577 0.90944 0.84400 0.86865 0.21668 0.18856 0.06483 1.17431 0.81412 0.74930 0.50693 0.91043 0.85184 0.87624 0.16464 0.20100 0.07116 1.17418 0.81431 0.72400 0.72592 0.93513 0.90219 0.89680 0.23492 0.19872 0.18012 1.17448 0.81400 0.74740 0.64586 0.83946 0.89272 0.80698 0.02208 0.12967 0.03137 1.17437 0.81409 0.75070 0.53840 0.86963 0.84889 0.90031 0.01014 0.17099 0.16847 1.17456 0.81414 0.79114 0.25801 0.84845 0.82501 0.80148 0.10674 0.07303 0.10814 1.17440 0.81433 0.78529 0.21600 0.84563 0.86975 0.82391 0.01482 0.18326 0.14893 1.17445 0.81431 0.78647 0.21128 0.86312 0.84856 0.81474 0.13940 0.08956 0.19338 1.17445 0.81430 0.78881 0.20984 0.86969 0.84810 0.80870 0.20418 0.08483 0.12138 0.50968 0.26911 0.50953 0.21615 0.51241 0.22769 0.51550 0.24770 0.50655 0.25628 0.50539 0.24309 0.51154 0.27332 0.51181 0.23592 0.48893 0.17592 0.48733 0.17570 0.48801 0.17737 0.48799 0.17690 0.48487 0.16705 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 Cl O O N N N N N N 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 -0.076328 -0.248574 -0.158447 -0.395582 -0.172056 -0.064163 -0.123138 -0.586357 -0.582577 0.339146 0.263532 -0.473198 -0.367674 -0.319972 -0.786308 -0.104008 -0.245984 0.199294 0.123695 0.064729 0.075717 0.221209 0.274317 0.259898 0.236797 0.237177 0.251519 0.215144 0.252269 0.335147 0.336970 0.334618 0.335108 0.348079 0.00000 -2.14533493e+00 -1.14331961e+00 -8.47601394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4529 -2.9060 -2.1544 6.5437 -114.9133 -117.6451 -125.2483 8.9728 -15.0516 6.2254 4.3556 1.6238 -5.9794 8.9728 -15.0516 6.2254 -348.0845 -19.2029 -151.9035 -92.8702 -10.2997 -67.4019 -82.4188 7.9009 -40.3972 -41.8679 -11122.6022 -931.3739 -1706.2825 57.2563 -868.8518 -451.2450 84.0957 -464.8609 61.3437 -1720.2288 -2344.1019 -411.6805 163.8746 -161.3849 -293.4843 0 -1402.860535 3.801E-9 6.655E-5 3.2382465,1.2072815,-4.445528,6.6710705,-11.1905039,4.6284178 C01 [X(C12H13Cl1N6O2)] -2.1453349 -1.1433196 -0.8476014 @ -0.000018435 0.000021628 -0.000035887 0.000018105 0.000039661 -0.000007974 0.000037883 -0.000014601 -0.000006776 0.000058919 0.000127368 -0.000016403 -0.000009374 -0.000040934 0.000047037 -0.000054322 0.000094023 -0.000082931 -0.000036045 -0.000026127 0.000019784 0.000065485 -0.000036476 0.000101905 -0.000006932 0.000014868 -0.000104750 -0.000167421 -0.000076766 -0.000101430 0.000273861 0.000068616 0.000157822 -0.000177854 -0.000127872 0.000067829 0.000059266 0.000033046 0.000056095 -0.000013172 0.000009141 -0.000009460 0.000040085 -0.000035213 -0.000040332 -0.000033396 0.000011436 -0.000038611 -0.000010823 -0.000000969 0.000067826 -0.000064981 -0.000142748 -0.000108639 0.000040606 -0.000067165 0.000120801 -0.000079516 0.000105377 -0.000154027 0.000104690 -0.000078587 0.000109614 0.000007959 0.000096084 -0.000050101 -0.000061589 0.000013115 -0.000023840 -0.000018142 -0.000013029 -0.000004794 0.000025835 0.000022787 0.000021501 -0.000002177 0.000011124 0.000023751 -0.000008322 0.000007095 0.000024524 -0.000014436 0.000003203 -0.000023756 0.000019984 0.000016407 -0.000026954 0.000017024 -0.000026947 0.000011345 0.000005660 0.000007744 -0.000017463 -0.000011577 0.000012110 0.000006067 0.000018105 -0.000014563 0.000003998 -0.000004953 -0.000012838 0.000014229 295.62039999999985 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295477 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13ClN6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.62039999999985 0 1 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6509.inp" -scrdir="/scratch/" chk=000295477-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 000295477 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 16 16 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 2 2 2 2 2 2 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 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| 0.000223 0.000067 0.086652 0.029641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.7745187470 244 568 244 80 80 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 34 34 34 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 0 295.62039999999985 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028946 0.000000 6.973700 2.823644 0.000000 8.231684 3.717847 2.373666 0.000000 10.106088 6.016226 4.384493 2.312507 0.000000 9.153180 5.474829 2.947853 2.396320 2.437633 0.000000 11.222237 7.705142 5.373329 4.136623 2.443636 2.452003 0.000000 12.158120 8.354825 6.619978 4.655884 2.343447 4.116509 2.342038 0.000000 10.600578 7.597002 4.844599 4.726214 4.102814 2.333119 2.345800 4.685602 0.000000 4.122176 2.383735 4.281282 5.738683 8.010526 7.116047 9.458077 10.330682 8.975858 0.000000 4.620371 1.412639 3.253666 4.392143 6.639185 5.928832 8.192507 8.950668 7.925556 1.425368 0.000000 6.910794 1.445563 2.473530 2.435673 4.670876 4.513531 6.547751 6.990573 6.780133 3.720480 2.459063 0.000000 2.797576 3.680676 5.220555 6.704808 8.889246 7.916672 10.222440 11.154394 9.635547 1.412474 2.432279 4.888312 0.000000 4.110738 2.498178 3.446720 4.231977 6.260376 5.652015 7.758245 8.465955 7.589676 2.474855 1.412505 2.905241 2.824393 0.000000 5.348098 2.769500 4.828321 6.381410 8.693699 7.762798 10.145149 11.036684 9.602753 1.513563 2.549124 4.211670 2.556408 3.855624 0.000000 1.828752 4.201016 5.333078 6.589070 8.599912 7.704251 9.871224 10.760517 9.357382 2.446989 2.791654 5.111304 1.409487 2.423411 3.846174 0.000000 2.796859 3.770430 4.578741 5.491425 7.371550 6.650597 8.692566 9.473183 8.376183 2.860593 2.447031 4.318405 2.457719 1.414254 4.373974 1.403399 0.000000 7.242433 2.503611 1.248496 1.408923 3.685748 3.009522 5.203305 6.019070 5.236306 4.447307 3.184492 1.557734 5.475485 3.296230 5.037730 5.528728 4.609410 0.000000 9.120871 5.027833 3.064780 1.407965 1.372630 1.351739 2.731148 3.557443 3.529878 6.922329 5.608157 3.820812 7.803408 5.313943 7.588319 7.585068 6.439747 2.557319 0.000000 11.081592 7.269802 5.329040 3.555858 1.376503 2.747107 1.372374 1.369423 3.559681 9.185013 7.839004 5.973283 10.008792 7.398769 9.881350 9.659390 8.419270 4.843792 2.303347 0.000000 10.272711 6.856661 4.296276 3.608172 2.736323 1.382900 1.370199 3.556953 1.366654 8.464036 7.284334 5.860360 9.208581 6.923489 9.123206 8.919932 7.834458 4.381571 2.288614 2.302832 0.000000 6.767124 2.121159 3.253061 2.631945 4.629758 4.888619 6.700730 6.864968 7.192984 4.053021 2.711630 1.111529 5.044238 2.743819 4.767668 5.044205 4.089410 2.207788 4.006975 5.974629 6.168861 0.000000 7.881607 2.028932 3.100364 2.772432 4.805464 4.882343 6.768629 7.048687 7.141378 4.402404 3.321118 1.104640 5.684906 3.959721 4.563955 6.064721 5.363143 2.180198 4.100361 6.114249 6.173898 1.796940 0.000000 2.918545 4.554079 6.126707 7.731326 9.938886 8.881765 11.223327 12.213964 10.524800 2.172426 3.429088 5.852144 1.094297 3.918611 2.769613 2.175659 3.443449 6.459725 8.824437 11.049742 10.167287 6.061215 6.569806 0.000000 4.957756 2.793238 3.186024 3.426645 5.295616 4.918593 6.866388 7.448903 6.924772 3.472511 2.193641 2.617800 3.917778 1.093856 4.741134 3.407628 2.161005 2.785779 4.453038 6.430887 6.143936 2.238582 3.700558 5.011856 0.000000 6.029744 2.735836 5.209244 6.427337 8.717593 8.062658 10.365404 11.049988 10.041255 2.172465 2.869183 4.084600 3.287551 4.211071 1.105545 4.490941 4.882887 5.179359 7.721686 9.971327 9.440012 4.568306 4.231962 3.537667 4.988292 0.000000 6.031076 2.731741 4.297426 6.048919 8.333014 7.222564 9.629982 10.658187 8.958520 2.166854 2.848260 4.077545 3.290121 4.185499 1.105038 4.486318 4.865229 4.670194 7.164888 9.458313 8.555483 4.851449 4.337269 3.550106 4.946322 1.769555 0.000000 5.274697 3.861381 5.782858 7.446510 9.756590 8.728793 11.137490 12.097618 10.472605 2.170004 3.466907 5.306220 2.659161 4.643775 1.102932 4.064786 4.890389 6.086914 8.624373 10.923512 10.072121 5.824520 5.661574 2.411262 5.617339 1.793883 1.794797 0.000000 2.932591 4.673043 5.127215 5.784964 7.414235 6.789909 8.636529 9.362388 8.394026 3.953996 3.441152 4.986445 3.448505 2.182852 5.467349 2.177059 1.093469 5.114578 6.585170 8.373054 7.859415 4.608145 6.061783 4.344782 2.490010 5.958561 5.935761 5.963643 0.000000 8.554677 3.922682 3.254094 1.025835 2.328083 3.253141 4.567843 4.561599 5.534507 6.048436 4.664339 2.497285 7.035163 4.484443 6.683712 6.903909 5.766775 2.098776 2.021198 3.699163 4.308907 2.364005 2.652366 8.076625 3.619636 6.575892 6.463522 7.771038 6.031908 0.000000 12.931000 9.277296 7.390476 5.561653 3.267447 4.698970 2.515654 1.016724 4.785619 11.211818 9.846026 7.937450 12.006240 9.334341 11.924596 11.582409 10.294254 6.889154 4.364812 2.064530 3.870450 7.842309 8.006701 13.059664 8.321240 11.976797 11.511070 12.973897 10.140294 5.541839 0.000000 12.246234 8.322318 6.901696 4.732829 2.518428 4.694917 3.266391 1.016442 5.580737 10.362189 8.957756 6.908553 11.210965 8.479917 11.062187 10.823055 9.518131 6.138459 3.874506 2.066702 4.366328 6.669020 6.900614 12.282475 7.442680 10.983490 10.752579 12.141129 9.413420 4.416187 1.774924 0.000000 11.483494 8.605585 5.860812 5.626559 4.698422 3.264217 2.532535 4.799745 1.016609 9.981928 8.929047 7.757184 10.614672 8.552445 10.615623 10.296704 9.299559 6.222882 4.350116 3.888008 2.067084 8.134925 8.092311 11.499968 7.860506 11.056721 9.962710 11.477906 9.258611 6.371270 4.681627 5.770943 0.000000 10.053907 7.239827 4.422237 4.809294 4.665680 2.486228 3.264456 5.573499 1.017596 8.438976 7.499924 6.595843 9.060463 7.236317 9.026648 8.840469 7.967994 5.040554 3.823188 4.358451 2.057466 7.108736 7.011503 9.893437 6.695369 9.545963 8.343807 9.838219 8.049366 5.724647 5.752951 6.417539 1.777927 0.000000 C12H13ClN6O2 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 0 295.62039999999985 AuxInfo=1/0/N:15,17,14,13,12,10,16,11,18,20,21,19,1,8,9,4,7,5,6,3,2/E:(10,11)(14,15)(18,19)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:34ClOO1NN2N2N2NNC3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;s2s10;s2;s10;s11;s10;s1s13;s14s16;s3s4s12;s4s5s6;s5s7s8;s6s7s9;s12;s12;s13;s14;s15;s15;s15;s17;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5566617 0.0978359 0.0925965 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= 12246 NPrTT= 62607 LenC2= 9800 LenP2D= 30853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1402.44359347262 -1402.30491209514 0.138681377475 -1402.69781874454 -0.392906649396 -1402.70286620370 -0.005047459159 -1402.85113481915 -0.148268615451 -1402.85902071981 -0.007885900660 -1402.86020632951 -0.001185609701 -1402.86041721775 -0.000210888239 -1402.86043349149 -0.000016273747 -1402.86047962177 -0.000046130275 -1402.86047947586 0.000000145911 -1402.86047995565 -0.000000479793 -1402.86048018612 -0.000000230463 -1402.86048023856 -0.000000052449 -1402.86048024201 -0.000000003448 -1402.86048024212 -0.000000000108 -1402.86048024215 -0.000000000035 -1402.86048024215 0.000000000010 -1402.86048024 18 1.397307790733e+03 -6.591826135049e+03 2.142883345326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084221. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.25D+02 8.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.16D+02 1.91D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.02D-01 1.02D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.58D-04 2.47D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.97D-08 2.60D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.43D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.83D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.559 -0.922 168.910 28.318 -5.740 157.824 419.119 -9.703 315.570 80.759 -20.628 327.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.400S 2018-04-22T18:50:54.000+02:00 -100.69209 -18.80281 -18.75650 -14.05722 -14.03077 -14.02806 -14.00551 -14.00232 -14.00100 -10.02469 -10.02292 -10.02211 -10.02005 -9.98024 -9.96721 -9.95549 -9.92088 -9.91511 -9.91455 -9.91165 -9.88760 -9.17111 -6.99683 -6.98310 -6.98292 -0.98803 -0.96928 -0.95693 -0.89369 -0.88611 -0.83728 -0.80516 -0.80152 -0.79781 -0.75726 -0.70877 -0.69783 -0.66029 -0.62999 -0.61764 -0.61510 -0.57131 -0.55597 -0.54382 -0.52301 -0.51634 -0.49844 -0.48510 -0.46882 -0.45387 -0.44537 -0.43505 -0.43452 -0.42984 -0.42039 -0.41803 -0.39368 -0.37944 -0.37372 -0.36807 -0.36446 -0.34881 -0.34532 -0.33470 -0.33298 -0.32290 -0.32221 -0.31531 -0.30800 -0.28883 -0.25958 -0.25903 -0.24398 -0.23265 -0.22656 -0.22614 -0.22568 -0.21984 -0.20671 -0.19015 -0.07481 -0.04438 -0.04071 -0.02977 -0.01817 -0.00578 0.02803 0.05552 0.05876 0.06556 0.07576 0.08774 0.09575 0.09947 0.11125 0.11335 0.11583 0.12647 0.13673 0.14331 0.14912 0.16144 0.16365 0.16968 0.17486 0.18294 0.18350 0.18508 0.20002 0.20535 0.22640 0.22989 0.23216 0.23953 0.25305 0.25490 0.26082 0.26406 0.27023 0.27372 0.28180 0.29563 0.30194 0.30740 0.30940 0.31618 0.32993 0.33933 0.34292 0.34501 0.35542 0.36412 0.36584 0.37289 0.37806 0.38186 0.38327 0.38585 0.39285 0.40328 0.41023 0.42078 0.42481 0.43171 0.43754 0.44118 0.45532 0.46819 0.47474 0.48685 0.49204 0.51058 0.51279 0.51784 0.52369 0.52731 0.53854 0.54355 0.55891 0.58027 0.59458 0.60465 0.61874 0.62632 0.62981 0.63734 0.64555 0.65987 0.67091 0.69408 0.69891 0.70418 0.71240 0.73199 0.74859 0.76743 0.78155 0.78830 0.80589 0.81483 0.81925 0.84316 0.85906 0.87024 0.87774 0.88767 0.89715 0.91229 0.92065 0.92275 0.93825 0.95944 0.96901 0.98148 0.99520 1.01166 1.02445 1.06308 1.06755 1.09072 1.09690 1.10053 1.12263 1.16825 1.20080 1.21611 1.22819 1.25910 1.29292 1.30614 1.33600 1.34898 1.37660 1.41503 1.43401 1.46083 1.47242 1.69784 1.82138 5.88609 5.91832 5.92070 8.81853 22.27657 22.37510 22.41673 22.44097 22.44761 22.51489 22.55343 22.57809 22.64112 22.65433 22.70198 22.78499 31.43694 31.44695 31.45451 31.50263 31.52686 31.54470 41.53865 41.56705 217.72026 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 Cl O O N N N N N N 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 -0.076325 -0.248605 -0.158512 -0.395738 -0.172170 -0.064328 -0.123214 -0.586362 -0.582486 0.339133 0.263859 -0.473315 -0.367735 -0.320049 -0.786303 -0.104013 -0.245994 0.199431 0.124123 0.064730 0.075688 0.221236 0.274315 0.259898 0.236792 0.237160 0.251518 0.215138 0.252234 0.335140 0.336961 0.334608 0.335107 0.348077 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 21 Cl O O N N N N N N C C C C C C C C C C C C -0.076325 -0.248605 -0.158512 -0.060598 -0.172170 -0.064328 -0.123214 0.085207 0.100698 0.339133 0.263859 0.022236 -0.107837 -0.083257 -0.082487 -0.104013 0.006240 0.199431 0.124123 0.064730 0.075688 0.00000 -2.29644168e+00 5.66585672e-01 -1.01636651e+00 2.67559008e+02 -9.22282068e-01 1.68910047e+02 2.83175191e+01 -5.73972126e+00 1.57824492e+02 -4.3529 -0.0006 0.0003 0.0012 3.5292 6.0905 9.8669 19.1328 27.0817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5053 19.0591 27.0580 62.3634 64.4713 80.2369 116.8556 126.7183 169.8602 178.0575 187.3569 192.7509 209.5770 227.2284 240.8759 251.4550 288.7650 322.4232 341.2833 362.2948 379.1437 441.0682 474.3820 485.0192 488.7652 513.4176 532.9071 541.4974 546.4815 548.5609 552.5893 567.0224 593.1296 620.3226 672.2280 689.1898 710.5424 712.8962 720.4133 732.2726 737.6370 793.7751 802.1984 855.3656 874.8300 888.7223 895.4197 919.5926 927.9941 992.2035 997.2783 1021.7248 1032.7105 1047.9354 1077.9116 1090.1984 1129.9580 1131.6962 1166.0647 1183.5498 1225.9600 1253.6145 1266.8836 1268.2761 1330.0469 1352.1956 1380.2061 1394.1778 1402.7425 1425.3076 1452.3715 1457.1117 1467.8868 1473.0175 1481.7756 1493.7402 1524.7688 1555.6006 1591.0438 1600.9543 1603.2652 1635.2303 1674.2264 2949.8353 2985.9319 3057.2819 3065.6757 3095.4850 3152.6611 3157.6560 3175.8827 3499.8498 3550.8003 3557.0258 3711.1583 3716.0793 7.1973 7.5788 4.1095 7.1860 8.6222 6.8683 3.2508 1.2853 5.3628 7.5852 6.4728 3.1634 4.4787 5.2405 4.8792 4.0637 5.4452 3.4290 5.9349 8.6871 4.3307 2.9139 3.1033 1.2066 3.9714 1.2104 4.8405 1.1498 3.2124 3.0252 7.6192 1.0622 6.8303 7.4230 1.6503 6.2623 3.3934 11.2869 5.4864 3.0089 4.3251 1.4659 10.3759 6.0695 1.3471 6.2369 11.9336 1.3539 2.5062 1.9504 1.6805 4.0958 4.7401 1.5183 3.2106 1.9479 2.4464 1.9859 2.4229 2.1530 1.9287 1.5951 2.9800 1.5970 1.3457 3.5771 6.2442 3.0405 1.3045 5.6686 1.0898 1.0459 2.8090 1.5795 1.9083 3.4074 1.9817 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