Gaussian 09 GINC-KIMIK2071 CBGUSER 000295183 EM64L-G09RevD.01 16-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 295.6137999999998 0 1 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7983.inp" -scrdir="/scratch/" chk=000295183.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 000295183 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 17 17 19 19 20 20 21 16 9 18 18 7 7 15 18 28 10 11 12 14 10 11 13 22 13 23 24 25 26 27 16 17 19 20 29 21 30 21 31 32 1.7224 1.3842 1.4293 1.2029 1.2191 1.2234 1.4298 1.3881 1.0303 1.4627 1.3992 1.4145 1.4883 1.4096 1.3996 1.4149 1.0907 1.3848 1.0902 1.0981 1.0996 1.1027 1.1012 1.4117 1.4073 1.396 1.3948 1.0966 1.3966 1.0916 1.3994 1.0913 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 15 15 18 4 4 5 11 11 12 2 2 10 7 7 9 8 8 9 8 8 13 10 10 12 8 8 8 25 25 26 6 6 16 1 1 15 15 15 20 2 2 3 16 16 21 17 17 21 19 19 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 10 10 12 14 14 10 11 11 9 13 13 9 22 22 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 15 19 19 20 29 29 3 6 6 21 30 30 21 31 31 20 32 32 119.5338 123.4933 118.6896 117.4007 124.2865 117.6514 118.0575 119.5197 120.7005 119.7758 122.7371 115.3328 121.6772 123.2456 118.6853 118.0592 119.427 121.5528 119.0195 120.6871 119.4812 119.8317 120.6189 118.4926 120.8879 113.2016 111.0394 111.8396 106.744 106.8654 106.7775 119.1079 122.0724 118.8172 120.6843 118.3142 121.0015 119.902 120.3119 119.7855 121.7034 105.2133 132.7309 119.6043 119.8648 120.5308 120.8003 119.3233 119.8762 119.8744 119.9418 120.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 9 9 18 18 28 28 15 15 28 28 4 4 5 5 12 12 14 14 11 11 14 14 11 11 11 12 12 12 2 2 11 11 2 2 10 10 7 7 9 9 8 8 23 23 6 6 17 17 6 6 16 16 1 1 15 15 15 15 29 29 16 16 30 30 17 17 31 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 18 18 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 3 6 16 17 16 17 2 3 2 3 9 13 9 13 9 22 9 22 13 23 13 23 25 26 27 25 26 27 7 13 7 13 8 22 8 22 12 24 12 24 10 24 10 24 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 65.0303 -120.6644 23.5533 -162.4514 176.6603 -2.7535 -10.9473 169.6389 -176.7598 -3.7192 10.7566 -176.2027 179.1146 0.2839 -0.131 -178.9617 -0.3435 179.3577 -179.6247 0.0765 0.5817 -179.3069 179.8696 -0.019 -8.7436 111.3034 -129.5303 171.977 -67.976 51.1903 -3.694 175.1435 -177.6446 1.1929 -174.9275 5.3636 -0.556 179.7351 177.9464 -1.7731 -0.9454 179.3351 0.078 179.7908 179.9662 -0.321 0.2861 -179.6339 179.7192 -0.2009 179.4965 -0.8017 0.081 179.7829 -179.7231 0.266 0.1988 -179.8121 0.0387 179.8835 -179.6648 0.18 -0.0758 -179.9833 179.9352 0.0278 -0.0423 179.865 -179.8862 0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9704 LenP2D= 30853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.74D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00924 0.01251 0.01348 0.01541 0.01600 0.01621 0.01765 0.01809 0.01856 0.01982 0.01987 0.02016 0.02045 0.02072 0.02076 0.02097 0.02103 0.02107 0.02113 0.02124 0.02135 0.02138 0.02151 0.05843 0.06828 0.07185 0.07355 0.10646 0.15292 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16012 0.16069 0.18501 0.22009 0.22432 0.22664 0.23102 0.23674 0.24525 0.24753 0.24917 0.24971 0.24989 0.25019 0.25090 0.25536 0.26149 0.27696 0.33328 0.33381 0.33549 0.33714 0.33859 0.34133 0.34632 0.34659 0.34736 0.34794 0.34877 0.34977 0.36686 0.38628 0.40965 0.41102 0.41400 0.41817 0.42459 0.42723 0.43605 0.44484 0.45282 0.45400 0.45921 0.46065 0.46870 0.48109 0.49191 0.53169 0.63554 0.80792 0.95252 1.03416 RFO step: Lambda=-1.99841871D-06. 1 2 3 0.00192528 0.00000244 0.00000000 0.00000173 0.00000136 0.00000136 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.47289 2.65860 2.73336 2.35378 2.44191 2.44379 2.67328 2.59519 1.93729 2.78834 2.67036 2.68929 2.86316 2.69125 2.66519 2.67781 2.06800 2.64873 2.07001 2.06590 2.08314 2.09117 2.08872 2.68467 2.68619 2.65085 2.66365 2.06371 2.67217 2.06659 2.67080 2.06902 2.06795 2.06931 2.21594 2.04033 2.02631 2.15094 2.05714 2.07463 2.06336 2.11279 2.10688 2.18350 2.01666 2.08198 2.15642 2.04262 2.08310 2.12493 2.10887 2.04934 2.10797 2.08839 2.08682 2.10467 2.05581 2.12262 1.95269 1.93404 1.93994 1.88045 1.88660 1.86677 2.07453 2.15344 2.05522 2.07545 2.06945 2.13828 2.09673 2.07231 2.11413 2.15613 1.85287 2.27180 2.07703 2.09230 2.11385 2.11283 2.07661 2.09375 2.08628 2.08895 2.10795 1.00169 -2.18966 0.29535 -2.91373 3.12300 -0.01917 -0.05760 3.08342 -3.06907 -0.00110 0.11126 -3.10396 -3.02830 0.16282 0.14552 -2.94654 -0.01088 3.11966 -3.13323 -0.00269 0.01416 -3.13234 3.13658 -0.00992 -0.14927 1.94971 -2.26018 3.01204 -1.17216 0.90114 0.02659 3.11757 -3.06352 0.02745 -3.10480 0.04748 -0.00988 -3.14079 3.06978 -0.05809 -0.02446 3.13086 0.00346 3.13080 -3.13323 -0.00589 0.00161 3.14111 -3.13944 0.00006 3.14005 -0.00802 -0.00212 3.13300 -3.14149 0.00016 0.00219 -3.13934 0.00194 3.13960 -3.13302 0.00464 -0.00237 -3.14131 3.13916 0.00022 0.00035 3.13926 -3.13727 0.00164 -0.00040 -0.00023 0.00018 0.00035 -0.00017 0.00040 -0.00002 -0.00022 0.00005 0.00034 -0.00007 0.00001 0.00005 -0.00025 0.00005 -0.00017 0.00005 0.00008 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00008 -0.00002 -0.00001 0.00002 -0.00005 0.00002 -0.00003 -0.00001 0.00000 -0.00024 0.00006 0.00000 -0.00005 0.00001 0.00009 -0.00010 0.00001 -0.00003 0.00001 0.00000 0.00015 -0.00016 -0.00026 -0.00002 0.00028 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00014 0.00007 0.00007 -0.00005 -0.00003 -0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00008 -0.00011 0.00000 -0.00005 0.00006 -0.00005 -0.00001 0.00006 0.00005 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00215 -0.00054 0.00054 0.00014 -0.00051 0.00010 0.00003 -0.00034 0.00016 0.00126 -0.00026 0.00007 -0.00005 -0.00083 0.00005 -0.00063 0.00017 0.00010 -0.00001 -0.00003 -0.00009 -0.00011 -0.00005 0.00016 -0.00042 -0.00015 -0.00005 0.00007 -0.00032 0.00011 -0.00017 -0.00003 -0.00006 -0.00094 0.00031 0.00030 -0.00059 -0.00007 0.00014 -0.00007 0.00005 -0.00007 0.00003 0.00013 0.00079 -0.00092 -0.00096 -0.00046 0.00139 0.00028 0.00024 -0.00052 -0.00005 0.00007 -0.00002 -0.00074 0.00042 0.00032 -0.00039 -0.00014 -0.00030 0.00032 0.00038 0.00019 0.00006 -0.00047 0.00041 0.00041 0.00025 -0.00066 0.00002 -0.00041 0.00040 -0.00058 0.00046 0.00021 0.00036 -0.00036 0.00000 -0.00025 0.00010 0.00015 0.00012 -0.00019 0.00007 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0.00016 -0.00001 -0.00012 0.00014 -0.00002 -0.00004 0.00006 -0.00010 0.00006 0.00004 0.00000 -0.00004 0.00003 0.00004 -0.00006 0.00004 -0.00029 0.00008 0.00021 -0.00006 0.00032 -0.00026 -0.00003 0.00003 0.00000 0.00029 -0.00055 0.00022 0.00013 -0.00004 -0.00009 -0.00006 0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00209 -0.00140 0.00177 0.00124 -0.00033 -0.00101 0.00068 0.00001 0.00084 0.00026 -0.00016 -0.00074 0.00217 0.00167 0.00197 0.00148 -0.00037 -0.00004 -0.00053 -0.00020 -0.00008 0.00031 0.00008 0.00046 0.00132 0.00134 0.00137 0.00115 0.00118 0.00121 0.00009 0.00059 -0.00063 -0.00013 -0.00018 -0.00050 0.00048 0.00016 0.00016 0.00028 -0.00031 -0.00018 0.00041 0.00028 0.00003 -0.00010 -0.00044 -0.00068 0.00020 -0.00004 0.00051 0.00060 -0.00016 -0.00008 -0.00008 -0.00009 0.00016 0.00015 0.00023 0.00008 0.00015 0.00000 -0.00009 -0.00007 -0.00007 -0.00006 -0.00011 -0.00012 0.00004 0.00003 -0.00240 -0.00071 0.00072 0.00040 -0.00053 0.00045 0.00003 -0.00065 0.00013 0.00165 -0.00023 0.00007 0.00022 -0.00067 0.00022 -0.00058 0.00019 0.00027 0.00002 -0.00007 -0.00007 -0.00010 -0.00003 0.00014 -0.00027 0.00006 0.00000 0.00006 -0.00018 0.00010 -0.00008 -0.00003 -0.00001 -0.00104 0.00033 0.00020 -0.00047 0.00024 0.00018 -0.00041 0.00016 -0.00015 -0.00001 0.00037 0.00071 -0.00106 -0.00101 -0.00055 0.00155 0.00027 0.00012 -0.00038 -0.00007 0.00003 0.00004 -0.00084 0.00048 0.00036 -0.00039 -0.00018 -0.00027 0.00036 0.00032 0.00022 -0.00023 -0.00039 0.00062 0.00035 0.00056 -0.00092 -0.00001 -0.00039 0.00040 -0.00028 -0.00008 0.00043 0.00049 -0.00040 -0.00009 -0.00031 0.00010 0.00020 0.00012 -0.00022 0.00009 0.00006 0.00072 0.00096 0.00203 -0.00302 -0.00374 -0.00111 -0.00182 0.00105 0.00218 -0.00087 0.00027 0.00055 0.00080 0.00004 0.00030 -0.00007 -0.00002 -0.00008 -0.00003 0.00006 -0.00004 0.00007 -0.00003 0.00182 0.00188 0.00186 0.00180 0.00187 0.00185 0.00095 0.00063 0.00022 -0.00010 -0.00056 -0.00061 0.00010 0.00005 -0.00023 -0.00031 0.00009 0.00000 -0.00009 0.00000 0.00001 0.00010 0.00003 -0.00038 0.00071 0.00030 0.00035 0.00089 -0.00036 0.00018 -0.00046 -0.00059 -0.00005 -0.00018 0.00019 -0.00011 -0.00036 -0.00065 -0.00013 -0.00017 -0.00001 -0.00005 0.00006 0.00010 0.00036 0.00040 3.47049 2.65788 2.73407 2.35418 2.44138 2.44424 2.67331 2.59453 1.93742 2.78999 2.67013 2.68936 2.86337 2.69057 2.66542 2.67723 2.06819 2.64901 2.07003 2.06583 2.08306 2.09106 2.08869 2.68481 2.68592 2.65091 2.66365 2.06377 2.67200 2.06669 2.67072 2.06899 2.06794 2.06828 2.21627 2.04053 2.02584 2.15118 2.05732 2.07422 2.06351 2.11264 2.10687 2.18387 2.01737 2.08092 2.15541 2.04207 2.08464 2.12519 2.10899 2.04895 2.10789 2.08842 2.08686 2.10383 2.05629 2.12298 1.95229 1.93385 1.93967 1.88081 1.88692 1.86699 2.07429 2.15305 2.05584 2.07580 2.07002 2.13736 2.09672 2.07192 2.11453 2.15585 1.85279 2.27223 2.07752 2.09191 2.11376 2.11252 2.07671 2.09395 2.08640 2.08873 2.10805 1.00176 -2.18894 0.29631 -2.91170 3.11998 -0.02291 -0.05871 3.08159 -3.06802 0.00108 0.11039 -3.10369 -3.02774 0.16363 0.14557 -2.94625 -0.01095 3.11964 -3.13331 -0.00272 0.01422 -3.13238 3.13665 -0.00996 -0.14745 1.95159 -2.25831 3.01385 -1.17029 0.90299 0.02754 3.11820 -3.06330 0.02736 -3.10536 0.04687 -0.00978 -3.14073 3.06955 -0.05840 -0.02437 3.13086 0.00338 3.13080 -3.13321 -0.00579 0.00164 3.14073 -3.13873 0.00035 3.14040 -0.00714 -0.00248 3.13318 3.14123 -0.00043 0.00214 -3.13952 0.00213 3.13949 -3.13338 0.00399 -0.00250 -3.14148 3.13916 0.00018 0.00041 3.13936 -3.13691 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000403 0.000089 0.007909 0.001926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434876e-06 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 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 16 17 17 19 19 20 20 21 16 9 18 18 7 7 15 18 28 10 11 12 14 10 11 13 22 13 23 24 25 26 27 16 17 19 20 29 21 30 21 31 32 1.8378 1.4069 1.4464 1.2456 1.2922 1.2932 1.4146 1.3733 1.0252 1.4755 1.4131 1.4231 1.5151 1.4241 1.4104 1.417 1.0943 1.4016 1.0954 1.0932 1.1023 1.1066 1.1053 1.4207 1.4215 1.4028 1.4095 1.0921 1.4141 1.0936 1.4133 1.0949 1.0943 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 15 15 18 4 4 5 11 11 12 2 2 10 7 7 9 8 8 9 8 8 13 10 10 12 8 8 8 25 25 26 6 6 16 1 1 15 15 15 20 2 2 3 16 16 21 17 17 21 19 19 20 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 18 28 28 5 10 10 12 14 14 10 11 11 9 13 13 9 22 22 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17 15 19 19 20 29 29 3 6 6 21 30 30 21 31 31 20 32 32 118.563 126.9638 116.9024 116.0992 123.2399 117.8652 118.8674 118.2217 121.0537 120.7152 125.1054 115.5459 119.2887 123.5538 117.0337 119.3527 121.7495 120.8293 117.4184 120.7775 119.6561 119.5658 120.5887 117.7894 121.6171 111.8808 110.8121 111.1502 107.7421 108.094 106.9579 118.8616 123.3831 117.7552 118.9145 118.571 122.5144 120.1337 118.7347 121.1305 123.5372 106.1614 130.1646 119.0052 119.8802 121.1146 121.0561 118.9808 119.9628 119.5351 119.6879 120.7769 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 18 18 9 9 18 18 28 28 15 15 28 28 4 4 5 5 12 12 14 14 11 11 14 14 11 11 11 12 12 12 2 2 11 11 2 2 10 10 7 7 9 9 8 8 23 23 6 6 17 17 6 6 16 16 1 1 15 15 15 15 29 29 16 16 30 30 17 17 31 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 18 18 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 3 6 16 17 16 17 2 3 2 3 9 13 9 13 9 22 9 22 13 23 13 23 25 26 27 25 26 27 7 13 7 13 8 22 8 22 12 24 12 24 10 24 10 24 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 57.3928 -125.4582 16.9225 -166.9443 178.9346 -1.0984 -3.3003 176.6667 -175.8449 -0.0632 6.3745 -177.8438 -173.5086 9.3291 8.3377 -168.8246 -0.6236 178.7435 -179.521 -0.154 0.8113 -179.4698 179.7126 -0.5685 -8.5526 111.7101 -129.4987 172.5774 -67.1599 51.6313 1.5236 178.6236 -175.527 1.573 -177.8921 2.7202 -0.5662 -179.9539 175.8853 -3.3282 -1.4016 179.3849 0.1985 179.3815 -179.5206 -0.3377 0.0924 179.9722 -179.8765 0.0034 179.9114 -0.4597 -0.1212 179.5077 180.0058 0.0091 0.1255 -179.8712 0.111 179.8856 -179.5088 0.2658 -0.1359 -179.9838 179.8608 0.0128 0.0202 179.8664 -179.7522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808818 0.000000 5.332342 2.301516 0.000000 7.433842 4.174064 4.399523 0.000000 5.313460 2.631026 2.941988 2.159529 0.000000 2.995237 2.238584 2.374858 5.127592 3.018586 0.000000 6.442030 2.961615 3.377537 1.219148 1.223431 4.006028 0.000000 8.375611 3.642300 4.749711 4.952166 5.003326 5.841199 4.289024 0.000000 6.158978 1.384172 2.786830 3.598466 2.812676 3.528597 2.527276 2.416799 0.000000 6.840454 2.452179 3.284690 2.298032 2.306438 4.217831 1.462691 2.827346 1.409599 0.000000 7.031279 2.352137 3.693718 4.750694 4.209896 4.531843 3.808967 1.399219 1.399575 2.453117 0.000000 8.897855 4.163239 5.048502 4.096598 4.735230 6.283350 3.753495 1.414458 2.783821 2.432199 2.430811 0.000000 8.230512 3.712770 4.441096 2.712428 3.573455 5.611410 2.475490 2.432664 2.421795 1.414870 2.810795 1.384850 0.000000 9.442265 4.859949 5.939821 6.404807 6.471315 7.022518 5.776835 1.488261 3.787737 4.315489 2.509797 2.511258 3.787491 0.000000 2.727870 3.622439 3.010028 5.994586 3.903169 1.429819 4.995017 7.144752 4.846858 5.415935 5.851328 7.544636 6.803734 8.313295 0.000000 1.722371 4.661692 4.404017 7.044004 4.914263 2.449752 6.080238 8.277371 5.974022 6.570766 6.942715 8.723486 7.980937 9.409493 1.411749 0.000000 4.022746 4.327396 2.892197 6.183674 4.317613 2.482322 5.301340 7.535128 5.341078 5.770811 6.337602 7.844505 7.073936 8.703454 1.407334 2.426719 0.000000 4.371023 1.429329 1.202880 4.352507 2.522419 1.388148 3.190443 4.693479 2.430927 3.136224 3.460422 5.090644 4.466107 5.915869 2.482323 3.744588 2.943884 0.000000 2.682549 5.973486 5.377489 8.079830 6.020509 3.737619 7.200468 9.551690 7.251575 7.786689 8.227712 9.969657 9.187628 10.679964 2.443735 1.395960 2.809350 4.922760 0.000000 4.505396 5.709683 4.223248 7.339417 5.539159 3.748379 6.552370 8.912654 6.734762 7.120869 7.719310 9.207723 8.409133 10.060104 2.425550 2.783304 1.394825 4.337185 2.419934 0.000000 3.985304 6.412860 5.303125 8.210343 6.286232 4.242369 7.404856 9.833673 7.577932 8.025101 8.567108 10.185262 9.376807 10.972804 2.813045 2.413613 2.429608 5.159973 1.396625 1.399445 0.000000 6.799226 2.540467 3.916924 5.708798 4.868255 4.503981 4.676948 2.178228 2.151632 3.429299 1.090710 3.432075 3.901228 2.752179 5.786292 6.786393 6.342652 3.596780 8.062163 7.687043 8.457220 0.000000 9.978487 5.252953 6.051538 4.748244 5.688311 7.368039 4.621260 2.169534 3.873947 3.419157 3.415494 1.090160 2.146690 2.711799 8.615543 9.805623 8.868989 6.161211 11.042810 10.218139 11.228402 4.333442 0.000000 8.887952 4.607979 5.128135 2.374756 3.876343 6.318911 2.660101 3.433836 3.413002 2.165622 3.908799 2.164455 1.098071 4.674564 7.424659 8.593307 7.616907 5.220591 9.746990 8.896211 9.882003 4.999121 2.490869 0.000000 9.167335 4.863258 6.052206 7.078498 6.837367 6.926488 6.309221 2.171096 4.042009 4.864188 2.648215 3.445463 4.599401 1.099648 8.203142 9.217449 8.668038 5.935122 10.485489 10.001960 10.839493 2.433001 3.783010 5.571290 0.000000 10.142813 5.493081 6.191881 6.811979 6.999563 7.573349 6.256663 2.146889 4.390410 4.818168 3.187253 2.882558 4.173960 1.102675 8.780643 9.954645 9.011001 6.371107 11.165129 10.329977 11.334213 3.428728 2.862299 4.963383 1.767422 0.000000 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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 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 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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 0.74381 1.22405 0.97442 1.00963 1.08659 0.92905 1.80280 1.80245 1.78381 0.22687 0.22750 0.22820 0.92866 0.91821 0.68971 0.93727 0.95801 0.53706 1.13224 0.85942 0.93736 0.89807 0.97840 1.31925 1.17083 0.16756 0.48071 0.38527 1.13243 0.85920 0.97286 0.83520 1.27394 1.07148 1.07559 0.39087 0.36632 0.20720 1.13259 0.85893 0.98161 0.90803 1.26600 1.05848 1.02740 0.36868 0.25959 0.32048 1.13258 0.85893 0.97866 0.92099 0.93422 1.34120 1.08198 0.15798 0.42029 0.35507 1.15908 0.83116 0.81804 0.75178 0.95535 1.16864 1.00798 0.12166 0.44539 0.20128 1.15947 0.83053 0.90003 0.55370 0.98758 1.01314 0.98950 0.09534 0.17325 0.25030 1.17443 0.81397 0.76662 0.35829 0.91869 0.89419 0.76572 -0.20831 -0.12061 0.11290 1.17440 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0.77293 0.91089 0.13383 0.23450 -0.01320 0.51139 0.21330 0.51620 0.23577 0.50529 0.21284 0.51186 0.25276 0.50666 0.24856 0.50836 0.25401 0.47708 0.18067 0.50432 0.19811 0.51351 0.23354 0.51698 0.24775 0.51773 0.24510 -2.3882 3.4043 1.2941 4.3552 -91.2964 -132.9411 -126.7996 -10.9480 -5.2168 -0.1943 25.7160 -15.9287 -9.7873 -10.9480 -5.2168 -0.1943 -124.9896 -5.4121 -36.0651 -56.8094 17.3313 -34.5687 -15.2126 -15.6899 10.4245 -6.4728 -7552.2666 -1280.0788 -1084.9455 67.0332 -215.2385 183.7605 -112.9301 -203.1525 -107.9213 -1696.3542 -1636.6843 -405.4926 -26.0333 -75.6440 99.6822 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 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723967 0.000000 5.375831 2.373671 0.000000 7.747153 4.329854 4.193757 0.000000 5.473809 2.752283 2.970589 2.274671 0.000000 3.014840 2.254763 2.375709 5.318132 3.224856 0.000000 6.625935 3.049945 3.231087 1.292201 1.293200 4.148291 0.000000 8.315185 3.704684 4.872544 5.023472 5.105435 5.907067 4.322841 0.000000 6.103551 1.406869 2.833841 3.691272 2.892444 3.563546 2.555056 2.466450 0.000000 6.903070 2.512356 3.201381 2.372615 2.385791 4.299076 1.475528 2.850958 1.424147 0.000000 6.932580 2.383212 3.841080 4.817430 4.291048 4.573560 3.824128 1.413093 1.410360 2.445921 0.000000 8.904373 4.231557 5.066764 4.134725 4.818452 6.357392 3.767241 1.423113 2.828762 2.448274 2.433931 0.000000 8.289664 3.776857 4.362740 2.733179 3.634501 5.687198 2.466951 2.455866 2.452476 1.417037 2.808927 1.401649 0.000000 9.339519 4.928999 6.125636 6.500894 6.596722 7.088737 5.837482 1.515117 3.855008 4.366069 2.549754 2.554107 3.844056 0.000000 2.814327 3.638527 3.032581 6.168921 4.120360 1.414641 5.138344 7.216346 4.887353 5.497120 5.902370 7.620129 6.878344 8.386017 0.000000 1.837776 4.651147 4.433747 7.288366 5.119046 2.441246 6.256778 8.320495 5.994872 6.663188 6.957102 8.794375 8.069864 9.437901 1.420667 0.000000 4.128622 4.414625 2.966720 6.291284 4.563742 2.496937 5.436372 7.689915 5.452086 5.880773 6.481665 7.973497 7.175864 8.877095 1.421472 2.433056 0.000000 4.355141 1.446430 1.245566 4.393420 2.650800 1.373314 3.213132 4.768504 2.453028 3.144455 3.526264 5.134984 4.477466 6.016013 2.494712 3.747624 3.023981 0.000000 2.794815 5.991511 5.447693 8.330984 6.246646 3.745741 7.396901 9.630407 7.304882 7.905468 8.279089 10.072366 9.304124 10.745504 2.475566 1.402767 2.837636 4.962234 0.000000 4.628702 5.803754 4.323648 7.468360 5.793620 3.770253 6.711167 9.087834 6.861339 7.253028 7.879824 9.360663 8.536001 10.253903 2.453389 2.790951 1.409543 4.429902 2.442827 0.000000 4.114784 6.480211 5.401603 8.411670 6.538133 4.265765 7.596060 9.975507 7.681106 8.164226 8.687535 10.327858 9.512747 11.117753 2.852315 2.427126 2.457582 5.238120 1.414053 1.413327 0.000000 6.624103 2.539067 4.133240 5.783246 4.947358 4.518640 4.696267 2.186188 2.146656 3.422994 1.094340 3.437667 3.902824 2.778678 5.816261 6.759101 6.489590 3.671900 8.075845 7.847937 8.559619 0.000000 9.993510 5.326697 6.064193 4.763756 5.765157 7.445636 4.628964 2.183530 3.924146 3.437004 3.429476 1.095401 2.163260 2.761365 8.693616 9.882137 8.996934 6.207478 11.151154 10.371675 11.374461 4.351353 0.000000 8.977768 4.660158 4.977388 2.337277 3.901141 6.385234 2.621291 3.456028 3.430279 2.155837 3.901815 2.183202 1.093227 4.735330 7.488208 8.687155 7.686593 5.202392 9.866245 8.993424 10.004701 4.995440 2.515359 0.000000 8.983936 4.891094 6.258350 7.161884 6.929562 6.951424 6.345318 2.180740 4.074060 4.886640 2.666660 3.473161 4.633842 1.102348 8.236076 9.190518 8.818002 6.015504 10.496071 10.169269 10.943547 2.440328 3.827370 5.610375 0.000000 10.032522 5.553999 6.376840 6.886299 7.157197 7.620026 6.321711 2.170613 4.458640 4.868293 3.227513 2.920370 4.227447 1.106598 8.839210 9.968556 9.177382 6.464677 11.222104 10.522087 11.475180 3.459027 2.908235 5.023823 1.784149 0.000000 10.026371 5.667950 7.016331 6.855835 7.120712 7.889106 6.300729 2.173883 4.541304 4.875666 3.331719 2.822712 4.164947 1.105305 9.230641 10.243141 9.782322 6.847618 11.582047 11.175143 12.010759 3.630225 2.720973 4.923568 1.787093 1.777570 0.000000 2.463785 2.279166 3.226411 5.639451 3.453100 1.025171 4.418807 5.943930 3.659918 4.498638 4.578406 6.477896 5.877276 7.070806 2.089157 2.586125 3.389730 2.043452 3.986787 4.542060 4.789773 4.433309 7.571343 6.618458 6.854581 7.726166 7.789594 0.000000 4.983333 4.169233 2.240688 5.680161 4.243605 2.734051 4.903610 7.097798 4.982237 5.293294 5.999603 7.291333 6.492915 8.298934 2.169285 3.421603 1.092070 2.724644 3.929650 2.184274 3.451198 6.117957 8.269991 6.964974 8.335038 8.506954 9.222214 3.744062 0.000000 2.903843 6.807518 6.475943 9.221063 7.083389 4.607210 8.278600 10.475345 8.158770 8.794929 9.101229 10.958465 10.205521 11.558455 3.457868 2.166149 3.931078 5.896643 1.093594 3.442615 2.189453 8.842348 12.045420 10.777700 11.254216 12.084479 12.366105 4.663440 5.023028 0.000000 5.723570 6.526955 4.744668 7.807860 6.374197 4.655447 7.177054 9.590198 7.457704 7.744730 8.463197 9.786892 8.946153 10.750947 3.438808 3.885810 2.163575 5.100460 3.436301 1.094878 2.177597 8.485566 10.750502 9.334264 10.723656 10.922260 11.697792 5.506431 2.504727 4.352594 0.000000 4.969630 7.572680 6.416387 9.360656 7.546539 5.359930 8.603899 11.047063 8.763203 9.217167 9.766726 11.385844 10.553861 12.180984 3.946625 3.419233 3.450353 6.316594 2.174823 2.185820 1.094311 9.629314 12.423706 11.013975 12.000594 12.512382 13.086017 5.863813 4.359088 2.521196 2.520119 0.000000 0.5591380 0.1340899 0.1247380 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9641 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.65368863022 -1408.10337042080 0.550318209413 -1408.75732240393 -0.653951983127 -1408.99258629657 -0.235263892641 -1409.15472873651 -0.162142439939 -1409.18422560111 -0.029496864595 -1409.19272409780 -0.008498496693 -1409.19427187885 -0.001547781047 -1409.19452640311 -0.000254524266 -1409.19461534717 -0.000088944062 -1409.19462788545 -0.000012538276 -1409.19461186913 0.000016016324 -1409.19461630559 -0.000004436461 -1409.19461139722 0.000004908367 -1409.19461658535 -0.000005188135 -1409.19461690049 -0.000000315139 -1409.19461690434 -0.000000003848 -1409.19461690445 -0.000000000113 -1409.19461690451 -0.000000000051 -1409.19461690447 0.000000000040 -1409.19461690 20 1.404811063624e+03 -6.753545686131e+03 2.218079965790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39571993e-01 1.33936716e+00 5.09133917e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009444492 -0.005214427 0.048325215 0.006837519 0.002743475 0.017062681 -0.002418528 0.012111254 -0.063632113 -0.046710142 -0.075901030 -0.040956375 0.092328341 -0.001007696 0.022888986 0.004651879 -0.001018152 -0.012929459 -0.038000124 0.057159142 0.013192683 -0.002697038 0.002203951 0.000907194 0.007225387 -0.000457775 0.003981760 -0.017081879 0.012529168 -0.001263821 -0.003423368 -0.002265199 -0.001937288 -0.005184272 0.004051202 0.000479757 0.003997758 -0.017118342 -0.007159067 -0.008946040 0.013244838 0.003443906 -0.016012978 0.002057600 0.008942804 0.005673064 0.003454851 -0.033890127 -0.008668306 0.001818247 -0.010634936 0.012889155 -0.011513710 0.066999671 0.006528916 -0.001552158 0.003783665 0.002888583 0.001042136 -0.009311862 0.010179487 -0.000439627 -0.005638210 0.001505230 0.000425014 0.000925210 -0.003379180 -0.000075273 -0.000499390 0.002185032 0.001689870 0.001397077 0.002693614 0.000614781 0.000981570 -0.001591718 0.000882915 -0.002533742 -0.002774802 -0.001633815 0.000547481 -0.000077984 0.003099597 -0.006230913 0.001941449 -0.000556274 0.004184477 0.000862696 -0.000294530 0.001815014 0.000091230 0.000236602 -0.002411652 0.003931511 -0.000316636 -0.000830196 0.092328341 0.020135005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1409.21970464660 -1409.22049118782 -0.000786541221 -1409.22047507601 0.000016111815 -1409.22049064205 -0.000015566042 -1409.22049376109 -0.000003119040 -1409.22049741093 -0.000003649840 -1409.22050519734 -0.000007786413 -1409.22050966976 -0.000004472414 -1409.22050954279 0.000000126969 -1409.22050966880 -0.000000126006 -1409.22050968236 -0.000000013563 -1409.22050968302 -0.000000000658 -1409.22050968318 -0.000000000162 -1409.22050968313 0.000000000045 -1409.22050968 14 1.403570400483e+03 -6.699462961171e+03 2.191853313910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721418 -18.829169 -18.799393 -18.798497 -18.772729 -14.212816 -14.063970 -10.073191 -10.008697 -9.983472 -9.980824 -9.979027 -9.954483 -9.941925 -9.935585 -9.934208 -9.929688 -9.921548 -9.920803 -9.919135 -9.916451 -9.200336 -7.025843 -7.012571 -7.012106 -1.109645 -1.036305 -0.963384 -0.952379 -0.898277 -0.823705 -0.813553 -0.771924 -0.759049 -0.722086 -0.696033 -0.687395 -0.680806 -0.627403 -0.611094 -0.585200 -0.576292 -0.557629 -0.534238 -0.514769 -0.498737 -0.487971 -0.471881 -0.466504 -0.452257 -0.439508 -0.436467 -0.426985 -0.419837 -0.414505 -0.410186 -0.406370 -0.399643 -0.393263 -0.379046 -0.373076 -0.364312 -0.355641 -0.343943 -0.342542 -0.332843 -0.328310 -0.305481 -0.298367 -0.290321 -0.288989 -0.265445 -0.261299 -0.256324 -0.251613 -0.242442 -0.236240 -0.235434 -0.212910 -0.137721 -0.070722 -0.059541 -0.053459 -0.051723 -0.035138 -0.009011 0.029223 0.061369 0.070347 0.079171 0.084349 0.091238 0.094739 0.110846 0.124100 0.125883 0.128846 0.132483 0.133899 0.146919 0.152310 0.158177 0.161423 0.161689 0.179234 0.186824 0.190512 0.202812 0.205305 0.220835 0.224945 0.238095 0.244821 0.247692 0.255772 0.257212 0.264324 0.272366 0.273895 0.292440 0.306302 0.308947 0.315250 0.322192 0.326423 0.330476 0.336270 0.342298 0.350171 0.353963 0.358802 0.363614 0.366369 0.369418 0.373586 0.381305 0.383913 0.385579 0.394293 0.398404 0.406998 0.412362 0.420253 0.434291 0.439144 0.445477 0.450863 0.474087 0.485575 0.491371 0.499032 0.512280 0.521045 0.527114 0.548323 0.557282 0.571723 0.576116 0.590631 0.598051 0.606191 0.612044 0.622805 0.624716 0.645026 0.666617 0.670839 0.678538 0.694875 0.699702 0.714772 0.730019 0.737410 0.752387 0.778904 0.786082 0.809708 0.823286 0.850469 0.854766 0.874767 0.881262 0.887487 0.906584 0.914605 0.932934 0.934524 0.956627 0.963843 0.979084 1.004256 1.006881 1.014041 1.025084 1.049141 1.068850 1.094567 1.103964 1.119606 1.137436 1.169523 1.185586 1.230302 1.243539 1.248700 1.288320 1.355276 1.374994 1.419322 1.425957 1.510460 1.579114 1.720977 1.727234 1.797561 5.860919 5.896299 5.912797 8.829347 22.237487 22.285371 22.394086 22.509262 22.522812 22.553335 22.560584 22.605221 22.623828 22.629790 22.653591 22.671175 22.748612 22.757445 31.345758 31.491234 41.453523 41.527562 41.536153 41.572394 217.733467 137.016874 29.115018 29.116407 29.116761 29.116571 22.046954 22.043797 15.958628 15.956361 15.953806 15.956421 15.955415 15.956383 15.953833 15.953244 15.954543 15.954972 15.955996 15.955791 15.954475 15.955767 21.398283 20.479692 20.496803 20.498080 2.488726 2.439672 2.745166 2.823896 2.042601 1.682974 2.054599 2.177405 1.760736 1.741064 1.745962 1.698124 1.974596 1.782386 1.889118 1.562874 1.529806 1.726966 1.675893 1.840201 1.823930 1.766498 1.631956 1.684404 1.539671 2.258374 1.501568 1.661993 1.482480 1.685577 1.681468 1.452330 1.091931 1.540276 1.927652 1.209414 1.359056 1.489925 1.491702 1.372866 1.545231 1.535055 1.961745 1.642572 2.196440 2.086655 2.440308 1.885539 2.020023 2.115717 1.832001 2.558777 1.457052 1.651377 2.475038 1.596265 1.735523 1.498306 1.836815 2.689721 2.186288 2.638999 2.137938 2.198647 1.312866 1.905732 1.887315 1.783567 1.449865 1.348275 1.265662 1.677458 1.377212 1.268169 2.181189 1.658167 1.597876 1.560946 1.641576 1.814423 1.903238 1.590445 1.821767 1.681650 1.444050 1.470145 1.473450 1.381934 1.877605 1.485091 1.458484 1.737068 1.404079 1.612732 1.419188 1.458124 1.975449 1.775696 1.645165 1.433562 1.972930 1.587068 1.866720 1.986676 1.820130 1.846803 2.041068 2.147218 1.757731 1.795951 1.771334 1.700352 1.758438 1.809848 1.905746 2.206026 2.113250 2.240855 1.824209 1.830254 2.054460 1.793386 1.970018 2.315305 2.214753 2.278291 2.418553 2.341165 2.574699 2.101591 2.653657 2.279935 2.295549 2.777923 3.067225 2.572364 2.548697 2.492261 2.141080 2.542350 2.700173 3.040188 2.602077 2.502545 2.588629 2.566731 2.676775 2.475906 2.370194 2.346849 2.435157 2.810044 2.470731 2.885996 2.682250 3.025114 2.549897 2.878646 2.880281 2.944270 2.850455 2.880668 2.774012 2.896962 2.909413 3.042117 2.946488 2.956752 2.862876 2.559004 2.919809 2.767102 2.919373 2.847476 2.695003 3.228881 2.648925 2.801414 3.208228 2.682232 2.730533 3.182004 3.595361 3.276815 3.174753 3.801319 4.854997 5.135362 5.349905 5.425814 16.517155 16.580669 16.514504 34.873968 57.409272 57.408141 57.394882 57.412396 57.407725 57.408058 57.406339 57.400801 57.386013 57.393364 57.397320 57.398162 57.383382 57.382227 80.066375 80.072232 105.851177 105.840908 105.844567 105.838691 561.966645 1.403570400483D+03 PT5244.400S 2018-04-16T17:25:59.000+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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.008104 -0.329102 -0.185086 -0.181788 -0.181902 -0.460354 0.047146 0.524094 0.354926 0.204002 -0.570059 -0.350550 -0.358503 -0.818096 0.620311 -0.413379 -0.303232 0.212290 -0.209135 -0.243260 -0.238438 0.275306 0.248028 0.281874 0.235386 0.244781 0.237628 0.342246 0.297572 0.252955 0.235274 0.237169 0.00000 -14.21282 -14.06397 -10.07319 -10.00870 -9.98347 -9.98082 -9.97903 -9.95448 -9.94192 -9.93559 -9.93421 -9.92969 -9.92155 -9.92080 -9.91913 -9.91645 -9.20034 -7.02584 -7.01257 -7.01211 -1.10964 -1.03630 -0.96338 -0.95238 -0.89828 -0.82370 -0.81355 -0.77192 -0.75905 -0.72209 -0.69603 -0.68739 -0.68081 -0.62740 -0.61109 -0.58520 -0.57629 -0.55763 -0.53424 -0.51477 -0.49874 -0.48797 -0.47188 -0.46650 -0.45226 -0.43951 -0.43647 -0.42698 -0.41984 -0.41450 -0.41019 -0.40637 -0.39964 -0.39326 -0.37905 -0.37308 -0.36431 -0.35564 -0.34394 -0.34254 -0.33284 -0.32831 -0.30548 -0.29837 -0.29032 -0.28899 -0.26544 -0.26130 -0.25632 -0.25161 -0.24244 -0.23624 -0.23543 -0.21291 -0.13772 -0.07072 -0.05954 -0.05346 -0.05172 -0.03514 -0.00901 0.02922 0.06137 0.07035 0.07917 0.08435 0.09124 0.09474 0.11085 0.12410 0.12588 0.12885 0.13248 0.13390 0.14692 0.15231 0.15818 0.16142 0.16169 0.17923 0.18682 0.19051 0.20281 0.20531 0.22084 0.22495 0.23810 0.24482 0.24769 0.25577 0.25721 0.26432 0.27237 0.27390 0.29244 0.30630 0.30895 0.31525 0.32219 0.32642 0.33048 0.33627 0.34230 0.35017 0.35396 0.35880 0.36361 0.36637 0.36942 0.37359 0.38131 0.38391 0.38558 0.39429 0.39840 0.40700 0.41236 0.42025 0.43429 0.43914 0.44548 0.45086 0.47409 0.48558 0.49137 0.49903 0.51228 0.52105 0.52711 0.54832 0.55728 0.57172 0.57612 0.59063 0.59805 0.60619 0.61204 0.62280 0.62472 0.64503 0.66662 0.67084 0.67854 0.69488 0.69970 0.71477 0.73002 0.73741 0.75239 0.77890 0.78608 0.80971 0.82329 0.85047 0.85477 0.87477 0.88126 0.88749 0.90658 0.91460 0.93293 0.93452 0.95663 0.96384 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239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74383 1.22401 0.97478 1.00999 1.08729 0.93580 1.80207 1.80279 1.78256 0.22724 0.22781 0.22893 0.91538 0.91857 0.66548 0.94804 0.98172 0.58800 1.13232 0.85936 0.94239 0.90666 0.97056 1.30995 1.15987 0.18884 0.47722 0.38194 1.13252 0.85914 0.97557 0.85670 1.27440 1.07261 1.03792 0.40306 0.39053 0.21613 1.13276 0.85882 0.99103 0.93199 1.22137 1.07647 0.98849 0.38267 0.31139 0.31138 1.13275 0.85882 0.98912 0.94093 0.90154 1.31227 1.07587 0.19976 0.43328 0.35808 1.15905 0.83117 0.82095 0.73337 0.96036 1.17396 1.01234 0.09949 0.45704 0.18378 1.15966 0.83047 0.89373 0.64446 0.96061 0.98817 0.96077 0.11531 0.19107 0.22295 1.17447 0.81400 0.76517 0.38317 0.90590 0.87994 0.77112 -0.18650 -0.09617 0.09663 1.17443 0.81392 0.77492 0.28887 0.77377 0.92743 0.83120 -0.04486 -0.00732 0.12722 1.17432 0.81391 0.76036 0.37488 0.89834 0.80937 0.88088 -0.12428 -0.01143 0.15124 1.17435 0.81400 0.75085 0.57965 0.91406 0.89494 0.82164 0.14098 0.21527 0.24559 1.17437 0.81406 0.75019 0.56799 0.93585 0.88137 0.80328 0.19090 0.03961 0.18643 1.17439 0.81399 0.75599 0.57564 0.89443 0.92876 0.79000 0.08854 0.14140 0.19805 1.17418 0.81433 0.72350 0.73603 0.91789 0.89206 0.92821 0.21102 0.17544 0.22688 1.17435 0.81407 0.76514 0.26720 0.82051 0.82906 0.93438 -0.14078 0.18929 -0.26138 1.17445 0.81390 0.73792 0.73608 0.94771 0.86901 0.72747 0.12179 0.26567 -0.03861 1.17435 0.81409 0.75322 0.54612 0.95418 0.77119 0.90083 0.08012 0.23424 0.08621 1.17451 0.81419 0.79940 0.15925 0.82736 0.78728 0.84413 0.15005 0.14366 0.07831 1.17438 0.81410 0.75558 0.51555 0.91116 0.77188 0.93340 0.04995 0.22781 0.06235 1.17441 0.81413 0.75575 0.53455 0.90886 0.75202 0.94486 -0.03337 0.23927 0.13325 1.17440 0.81418 0.75508 0.52755 0.94014 0.76722 0.90061 0.13080 0.24353 -0.01323 0.51040 0.22124 0.51376 0.24076 0.50560 0.20769 0.51044 0.25583 0.50509 0.25067 0.50651 0.25635 0.47911 0.17601 0.50561 0.19285 0.51115 0.23239 0.51453 0.25063 0.51436 0.24838 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.064303 -0.329096 -0.218595 -0.206390 -0.202417 -0.431509 0.032806 0.492264 0.340416 0.272408 -0.551338 -0.344045 -0.361193 -0.799530 0.608158 -0.355383 -0.314566 0.221843 -0.216158 -0.223715 -0.240285 0.268362 0.245477 0.286716 0.233729 0.244237 0.237136 0.344877 0.301540 0.256463 0.234838 0.237254 0.00000 -7.39626923e-01 1.65405721e+00 5.28672019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8799 4.2042 1.3438 4.7974 -87.0222 -133.9224 -128.6970 -11.5909 -7.4323 -0.1430 29.5250 -17.3752 -12.1498 -11.5909 -7.4323 -0.1430 -107.0850 -6.4491 -33.2761 -56.5112 19.6054 -36.4003 -11.9748 -13.1201 12.7256 -3.9011 -7548.2776 -1288.4431 -1187.5003 8.0908 -238.2311 133.9923 -181.1252 -222.4773 -168.7701 -1733.1621 -1682.0343 -428.8117 -37.9395 -84.2011 71.6364 0 -1409.2205097 5.973E-9 1.805E-4 21.9510814,-12.9180267,-9.0330547,-8.6175458,-5.5257227,-0.1063168 C01 [X(C14H11Cl1N2O4)] -0.7396269 1.6540572 0.528672 @ 0.000055753 0.000004347 -0.000395810 -0.000319920 -0.000012218 0.000132995 -0.000101879 -0.000012510 -0.000335117 0.000113077 0.000113409 0.000071549 0.000366984 0.000002301 0.000161398 -0.000158283 -0.000118794 -0.000216965 -0.000304530 -0.000401263 -0.000265883 0.000109651 -0.000045414 0.000004742 0.000507030 -0.000272893 -0.000021580 -0.000490221 0.000784122 0.000172183 -0.000262315 -0.000055600 -0.000073393 -0.000004942 0.000105836 0.000024252 0.000170131 -0.000292265 -0.000097411 -0.000082923 0.000157498 0.000026625 0.000084170 0.000053584 -0.000105231 -0.000047314 -0.000005407 0.000573313 0.000005432 -0.000050570 0.000036037 0.000379304 0.000086086 0.000292868 -0.000052385 0.000002255 -0.000162248 0.000047880 0.000011898 0.000003191 -0.000050818 -0.000005534 0.000034369 0.000043659 0.000023703 0.000025566 -0.000005416 -0.000002234 -0.000003840 0.000007787 0.000021703 0.000005199 0.000032806 -0.000033872 -0.000024268 0.000008902 -0.000042038 -0.000002181 0.000020852 -0.000029113 -0.000007631 -0.000030416 0.000007008 0.000049657 -0.000042750 0.000015410 0.000032298 0.000003381 0.000002667 0.000030381 -0.000006247 -0.000013740 0.000009716 0.000003560 0.000001637 0.000025221 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295183 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6137999999998 0 1 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8765.inp" -scrdir="/scratch/" chk=000295183-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 000295183 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000757 0.000180 0.046438 0.016396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.965673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.8187648941 240 560 240 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723967 0.000000 5.375831 2.373671 0.000000 7.747153 4.329853 4.193756 0.000000 5.473809 2.752283 2.970589 2.274671 0.000000 3.014840 2.254762 2.375709 5.318131 3.224856 0.000000 6.625935 3.049945 3.231087 1.292200 1.293200 4.148291 0.000000 8.315185 3.704684 4.872544 5.023472 5.105435 5.907066 4.322841 0.000000 6.103551 1.406869 2.833840 3.691272 2.892444 3.563545 2.555056 2.466450 0.000000 6.903070 2.512356 3.201380 2.372615 2.385790 4.299075 1.475528 2.850959 1.424147 0.000000 6.932581 2.383212 3.841080 4.817430 4.291048 4.573560 3.824129 1.413093 1.410361 2.445921 0.000000 8.904373 4.231557 5.066764 4.134726 4.818452 6.357392 3.767241 1.423113 2.828762 2.448274 2.433931 0.000000 8.289664 3.776857 4.362740 2.733180 3.634501 5.687197 2.466951 2.455865 2.452476 1.417038 2.808927 1.401648 0.000000 9.339519 4.928998 6.125636 6.500894 6.596722 7.088736 5.837482 1.515117 3.855008 4.366069 2.549754 2.554107 3.844056 0.000000 2.814328 3.638527 3.032581 6.168921 4.120360 1.414642 5.138344 7.216346 4.887353 5.497120 5.902370 7.620129 6.878344 8.386016 0.000000 1.837776 4.651147 4.433746 7.288365 5.119046 2.441246 6.256778 8.320495 5.994872 6.663188 6.957101 8.794374 8.069864 9.437900 1.420666 0.000000 4.128622 4.414626 2.966720 6.291284 4.563742 2.496938 5.436373 7.689916 5.452086 5.880772 6.481665 7.973497 7.175864 8.877094 1.421471 2.433055 0.000000 4.355142 1.446430 1.245566 4.393419 2.650800 1.373314 3.213132 4.768504 2.453027 3.144454 3.526264 5.134984 4.477465 6.016012 2.494713 3.747623 3.023982 0.000000 2.794815 5.991512 5.447693 8.330984 6.246646 3.745741 7.396901 9.630407 7.304882 7.905467 8.279090 10.072367 9.304124 10.745503 2.475566 1.402768 2.837635 4.962235 0.000000 4.628702 5.803755 4.323649 7.468360 5.793620 3.770254 6.711168 9.087835 6.861338 7.253027 7.879824 9.360664 8.536002 10.253903 2.453388 2.790950 1.409543 4.429902 2.442827 0.000000 4.114784 6.480211 5.401603 8.411670 6.538133 4.265766 7.596060 9.975507 7.681105 8.164226 8.687535 10.327858 9.512747 11.117753 2.852315 2.427126 2.457582 5.238120 1.414053 1.413327 0.000000 6.624104 2.539067 4.133240 5.783246 4.947358 4.518640 4.696268 2.186188 2.146656 3.422994 1.094340 3.437667 3.902823 2.778677 5.816261 6.759101 6.489591 3.671901 8.075845 7.847937 8.559619 0.000000 9.993511 5.326697 6.064192 4.763756 5.765157 7.445635 4.628964 2.183529 3.924146 3.437004 3.429476 1.095401 2.163260 2.761365 8.693616 9.882136 8.996934 6.207477 11.151154 10.371675 11.374461 4.351353 0.000000 8.977768 4.660158 4.977387 2.337277 3.901140 6.385233 2.621291 3.456028 3.430279 2.155837 3.901816 2.183202 1.093228 4.735330 7.488208 8.687154 7.686593 5.202392 9.866245 8.993424 10.004701 4.995440 2.515359 0.000000 8.983937 4.891094 6.258350 7.161883 6.929561 6.951423 6.345318 2.180740 4.074060 4.886640 2.666659 3.473161 4.633841 1.102347 8.236076 9.190517 8.818002 6.015504 10.496071 10.169269 10.943547 2.440328 3.827370 5.610375 0.000000 10.032523 5.553999 6.376840 6.886300 7.157198 7.620026 6.321712 2.170614 4.458641 4.868294 3.227513 2.920371 4.227447 1.106598 8.839211 9.968556 9.177383 6.464677 11.222105 10.522088 11.475181 3.459027 2.908235 5.023823 1.784149 0.000000 10.026371 5.667950 7.016330 6.855835 7.120712 7.889105 6.300729 2.173883 4.541305 4.875666 3.331718 2.822712 4.164946 1.105305 9.230641 10.243140 9.782322 6.847617 11.582047 11.175143 12.010758 3.630225 2.720973 4.923568 1.787093 1.777570 0.000000 2.463785 2.279166 3.226411 5.639450 3.453099 1.025170 4.418807 5.943930 3.659918 4.498637 4.578407 6.477897 5.877276 7.070806 2.089157 2.586124 3.389730 2.043452 3.986786 4.542059 4.789773 4.433309 7.571343 6.618458 6.854581 7.726167 7.789595 0.000000 4.983334 4.169234 2.240689 5.680161 4.243604 2.734052 4.903611 7.097798 4.982237 5.293294 5.999604 7.291333 6.492915 8.298934 2.169285 3.421603 1.092071 2.724645 3.929649 2.184274 3.451198 6.117959 8.269990 6.964974 8.335038 8.506955 9.222214 3.744061 0.000000 2.903842 6.807518 6.475943 9.221062 7.083389 4.607210 8.278600 10.475345 8.158770 8.794928 9.101229 10.958465 10.205521 11.558455 3.457867 2.166149 3.931077 5.896643 1.093594 3.442614 2.189453 8.842348 12.045419 10.777700 11.254215 12.084479 12.366105 4.663439 5.023027 0.000000 5.723570 6.526955 4.744668 7.807860 6.374197 4.655448 7.177054 9.590199 7.457704 7.744730 8.463198 9.786893 8.946154 10.750947 3.438809 3.885810 2.163576 5.100461 3.436301 1.094879 2.177598 8.485567 10.750501 9.334264 10.723656 10.922261 11.697792 5.506431 2.504727 4.352594 0.000000 4.969630 7.572680 6.416387 9.360656 7.546539 5.359931 8.603900 11.047063 8.763203 9.217167 9.766726 11.385845 10.553861 12.180984 3.946625 3.419234 3.450353 6.316594 2.174823 2.185820 1.094312 9.629315 12.423706 11.013975 12.000594 12.512383 13.086017 5.863813 4.359088 2.521196 2.520119 0.000000 C14H11ClN2O4 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 0 295.6137999999998 AuxInfo=1/0/N:14,21,20,19,17,12,13,11,8,16,15,10,9,18,1,6,7,3,4,5,2/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;;s2;s7s9;s8s9;s8;s10s12;s8;s6;s1s15;s15;s2s3s6;s16;s17;s19s20;s11;s12;s13;s14;s14;s14;s6;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5591380 0.1340899 0.1247380 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= 11628 NPrTT= 59813 LenC2= 9641 LenP2D= 30561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1408.67029056927 -1408.01423990815 0.656050661119 -1408.73696242618 -0.722722518030 -1408.97463626530 -0.237673839125 -1409.17840261299 -0.203766347684 -1409.19517596288 -0.016773349896 -1409.20344554685 -0.008269583969 -1409.21841715097 -0.014971604117 -1409.22035556124 -0.001938410268 -1409.22050652972 -0.000150968486 -1409.22051981720 -0.000013287475 -1409.22053727370 -0.000017456507 -1409.22054105656 -0.000003782860 -1409.22053173944 0.000009317128 -1409.22054146867 -0.000009729232 -1409.22054213672 -0.000000668051 -1409.22054215101 -0.000000014290 -1409.22054215177 -0.000000000766 -1409.22054215187 -0.000000000101 -1409.22054215185 0.000000000026 -1409.22054215 20 1.403570478745e+03 -6.699463333881e+03 2.191853548090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 6.96D+02 1.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 6.13D+02 8.34D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.49D+00 1.19D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.77D-03 2.76D-03. 84 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 4.19D-07 5.18D-05. 25 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 3.39D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 4.73D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.518 16.481 179.491 -9.999 10.275 130.590 542.262 -5.343 397.439 -41.896 37.543 250.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.100S 2018-04-16T17:38:41.000+02:00 -100.72140 -18.82917 -18.79940 -18.79850 -18.77272 -14.21282 -14.06397 -10.07318 -10.00870 -9.98348 -9.98082 -9.97903 -9.95448 -9.94192 -9.93559 -9.93421 -9.92969 -9.92155 -9.92080 -9.91914 -9.91645 -9.20032 -7.02583 -7.01256 -7.01209 -1.10965 -1.03630 -0.96338 -0.95238 -0.89827 -0.82370 -0.81355 -0.77193 -0.75905 -0.72209 -0.69603 -0.68739 -0.68080 -0.62740 -0.61109 -0.58520 -0.57629 -0.55763 -0.53424 -0.51477 -0.49874 -0.48797 -0.47188 -0.46651 -0.45226 -0.43951 -0.43647 -0.42698 -0.41984 -0.41450 -0.41019 -0.40637 -0.39964 -0.39326 -0.37904 -0.37308 -0.36431 -0.35564 -0.34394 -0.34254 -0.33284 -0.32831 -0.30548 -0.29836 -0.29032 -0.28899 -0.26545 -0.26130 -0.25633 -0.25161 -0.24244 -0.23624 -0.23544 -0.21291 -0.13773 -0.07072 -0.05954 -0.05345 -0.05172 -0.03514 -0.00901 0.02922 0.06137 0.07034 0.07917 0.08435 0.09124 0.09473 0.11085 0.12410 0.12588 0.12884 0.13248 0.13390 0.14693 0.15231 0.15818 0.16143 0.16168 0.17924 0.18683 0.19053 0.20279 0.20530 0.22080 0.22496 0.23809 0.24483 0.24768 0.25574 0.25725 0.26433 0.27236 0.27390 0.29249 0.30630 0.30896 0.31526 0.32216 0.32639 0.33050 0.33625 0.34229 0.35018 0.35397 0.35880 0.36361 0.36638 0.36944 0.37355 0.38129 0.38393 0.38557 0.39427 0.39837 0.40701 0.41234 0.42025 0.43427 0.43913 0.44547 0.45085 0.47407 0.48557 0.49135 0.49901 0.51227 0.52104 0.52711 0.54833 0.55729 0.57173 0.57608 0.59061 0.59805 0.60619 0.61203 0.62280 0.62474 0.64502 0.66660 0.67084 0.67854 0.69486 0.69970 0.71473 0.73001 0.73739 0.75239 0.77891 0.78610 0.80969 0.82330 0.85047 0.85476 0.87476 0.88126 0.88751 0.90658 0.91461 0.93291 0.93453 0.95664 0.96383 0.97906 1.00426 1.00689 1.01403 1.02510 1.04915 1.06884 1.09455 1.10398 1.11965 1.13746 1.16947 1.18558 1.23032 1.24352 1.24870 1.28830 1.35526 1.37497 1.41929 1.42596 1.51044 1.57912 1.72100 1.72725 1.79755 5.86092 5.89629 5.91274 8.82935 22.23749 22.28537 22.39409 22.50926 22.52281 22.55334 22.56058 22.60522 22.62383 22.62979 22.65359 22.67118 22.74861 22.75744 31.34576 31.49124 41.45352 41.52757 41.53616 41.57239 217.73348 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 Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.064247 -0.329063 -0.218588 -0.206388 -0.202412 -0.431498 0.032790 0.492155 0.340460 0.272519 -0.551384 -0.343950 -0.361314 -0.799469 0.608203 -0.355655 -0.314548 0.221865 -0.216006 -0.223684 -0.240328 0.268399 0.245448 0.286744 0.233723 0.244221 0.237118 0.344876 0.301490 0.256427 0.234823 0.237273 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 O O N N C C C C C C C C C C C C C C -0.064247 -0.329063 -0.218588 -0.206388 -0.202412 -0.086622 0.032790 0.492155 0.340460 0.272519 -0.282985 -0.098502 -0.074571 -0.084406 0.608203 -0.355655 -0.013058 0.221865 0.040421 0.011138 -0.003055 0.00000 -8.12115959e-01 -1.53555826e+00 7.37751278e-01 3.04518300e+02 1.64806986e+01 1.79490681e+02 -9.99852745e+00 1.02754382e+01 1.30589793e+02 -46.5575 -1.0768 -0.0017 -0.0015 0.0013 1.6602 3.3964 17.9356 26.1863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.4941 17.9195 26.1650 43.5547 50.0000 90.2240 94.5243 112.4327 133.4102 162.3496 184.7925 218.5614 241.3702 252.3528 275.9962 291.6907 310.5810 352.0041 371.4173 389.6803 419.4380 440.2591 444.5565 504.2352 538.1377 543.5033 573.5626 595.7698 625.8644 641.8713 660.3739 672.2402 687.9561 705.7814 728.6043 731.7460 741.8954 761.5401 772.3166 838.9735 846.5909 869.8768 889.8111 897.3530 948.4964 961.6770 985.3226 990.8273 1008.5094 1013.4338 1041.4382 1046.3010 1065.4462 1119.4805 1141.1693 1155.4730 1162.3074 1174.7443 1213.3048 1237.7401 1247.3994 1272.6684 1310.9806 1353.6990 1374.5570 1393.0231 1400.0627 1414.0164 1432.5769 1457.4764 1467.7510 1472.1675 1476.5346 1519.2896 1576.4145 1581.0112 1615.9421 1620.8001 1712.8101 2983.2182 3061.8882 3097.5478 3144.7941 3144.8346 3161.1475 3161.3442 3177.9534 3181.5928 3188.9018 3498.3158 1.0212 8.3277 7.0426 8.1527 9.9689 4.6045 5.1727 10.0346 10.7248 5.6025 4.8724 6.4597 7.1706 8.7198 4.7707 5.5736 5.1108 7.4186 8.5533 6.3553 7.9019 3.3632 3.1945 6.7549 3.5888 6.4767 5.0695 6.4741 6.5291 4.6383 4.3265 6.9863 5.7895 2.3867 2.6708 4.1539 4.1204 1.2818 9.2213 1.3544 5.4694 1.3554 3.7627 1.7507 1.3595 2.8926 1.3358 1.3179 3.0942 2.3874 2.0561 1.5982 5.4174 2.2570 2.0108 1.6857 1.8320 1.0755 9.9988 2.1307 1.6213 1.8963 1.7254 6.5988 7.3835 4.8450 1.4410 3.1054 2.5670 2.1898 1.0772 2.1879 1.3225 2.4968 7.1516 5.1597 6.7240 6.4076 10.2061 1.0383 1.0966 1.0990 1.0867 1.0902 1.0919 1.0924 1.0973 1.0947 1.0967 1.0761 0.0013 0.0016 0.0028 0.0091 0.0147 0.0221 0.0272 0.0747 0.1125 0.0870 0.0980 0.1818 0.2461 0.3272 0.2141 0.2794 0.2905 0.5416 0.6952 0.5686 0.8191 0.3841 0.3720 1.0119 0.6123 1.1272 0.9826 1.3539 1.5068 1.1259 1.1116 1.8601 1.6144 0.7005 0.8354 1.3105 1.3362 0.4380 3.2407 0.5617 2.3096 0.6043 1.7553 0.8306 0.7206 1.5761 0.7641 0.7623 1.8542 1.4447 1.3139 1.0308 3.6233 1.6665 1.5428 1.3261 1.4582 0.8745 8.6724 1.9232 1.4864 1.8096 1.7472 7.1246 8.2194 5.5394 1.6642 3.6583 3.1039 2.7406 1.3673 2.7937 1.6987 3.3956 10.4712 7.5987 10.3450 9.9176 17.6412 5.4441 6.0572 6.2130 6.3319 6.3528 6.4285 6.4323 6.5294 6.5287 6.5706 7.7595 0.5323 0.8698 1.8624 0.9934 1.4045 0.8859 1.9258 2.1883 1.5505 0.4453 4.5499 1.8469 0.6394 0.7600 4.2249 5.9132 6.9334 4.1595 7.4922 1.5805 1.9795 10.5592 5.6946 2.8007 4.8156 1.9175 1.2849 5.1287 6.3034 1.4099 20.6952 16.3814 6.7196 32.8997 15.1334 9.8980 11.0250 119.4483 26.4996 37.4483 0.6135 2.9436 103.1020 44.1888 4.4107 181.7122 2.1180 1.5075 34.7795 85.3275 3.5880 17.2129 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